NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
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7301 |
1k8j   |
5716 | cing | 1-original | 2 | AMBER | distance | NOE | simple |
&rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.651 , r2 = 2.983 , r3 = 3.645 , r4 = 3.977 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.653 , r2 = 2.984 , r3 = 3.648 , r4 = 3.979 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.665 , r2 = 2.998 , r3 = 3.664 , r4 = 3.997 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.546 , r2 = 2.865 , r3 = 3.501 , r4 = 3.820 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.486 , r2 = 3.922 , r3 = 4.794 , r4 = 5.230 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.635 , r2 = 4.090 , r3 = 4.998 , r4 = 5.453 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.177 , r2 = 2.449 , r3 = 2.993 , r4 = 3.265 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.930 , r2 = 2.172 , r3 = 2.654 , r4 = 2.896 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.357 , r2 = 2.651 , r3 = 3.241 , r4 = 3.535 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.843 , r2 = 3.199 , r3 = 3.909 , r4 = 4.265 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.666 , r2 = 2.999 , r3 = 3.665 , r4 = 3.998 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.781 , r2 = 3.128 , r3 = 3.824 , r4 = 4.171 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.743 , r2 = 4.211 , r3 = 5.147 , r4 = 5.615 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.293 , r2 = 3.704 , r3 = 4.528 , r4 = 4.939 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.278 , r2 = 2.563 , r3 = 3.133 , r4 = 3.418 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.915 , r2 = 2.155 , r3 = 2.633 , r4 = 2.873 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.509 , r2 = 2.822 , r3 = 3.450 , r4 = 3.763 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.139 , r2 = 3.532 , r3 = 4.316 , r4 = 4.709 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.586 , r2 = 2.910 , r3 = 3.556 , r4 = 3.880 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.114 , r2 = 3.503 , r3 = 4.281 , r4 = 4.670 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.870 , r2 = 3.228 , r3 = 3.946 , r4 = 4.304 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.863 , r2 = 3.221 , r3 = 3.937 , r4 = 4.295 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.664 , r2 = 2.997 , r3 = 3.663 , r4 = 3.996 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.508 , r2 = 3.947 , r3 = 4.824 , r4 = 5.262 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.321 , r2 = 2.611 , r3 = 3.191 , r4 = 3.481 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.331 , r2 = 2.623 , r3 = 3.205 , r4 = 3.497 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.125 , r2 = 2.390 , r3 = 2.922 , r4 = 3.187 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.479 , r2 = 2.789 , r3 = 3.409 , r4 = 3.719 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.880 , r2 = 3.240 , r3 = 3.960 , r4 = 4.320 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.490 , r2 = 2.802 , r3 = 3.424 , r4 = 3.736 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.388 , r2 = 2.686 , r3 = 3.283 , r4 = 3.582 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.400 , r2 = 2.700 , r3 = 3.300 , r4 = 3.600 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.938 , r2 = 3.305 , r3 = 4.039 , r4 = 4.406 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.290 , r2 = 2.576 , r3 = 3.148 , r4 = 3.434 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.841 , r2 = 2.071 , r3 = 2.531 , r4 = 2.761 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.602 , r2 = 2.928 , r3 = 3.578 , r4 = 3.904 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.910 , r2 = 4.399 , r3 = 5.377 , r4 = 5.866 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.725 , r2 = 3.065 , r3 = 3.747 , r4 = 4.087 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.292 , r2 = 2.579 , r3 = 3.151 , r4 = 3.438 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.504 , r2 = 2.817 , r3 = 3.443 , r4 = 3.756 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.298 , r2 = 3.710 , r3 = 4.534 , r4 = 4.946 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.452 , r2 = 3.884 , r3 = 4.747 , r4 = 5.178 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.486 , r2 = 2.797 , r3 = 3.419 , r4 = 3.730 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.252 , r2 = 2.533 , r3 = 3.097 , r4 = 3.378 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.162 , r2 = 3.558 , r3 = 4.348 , r4 = 4.744 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.070 , r2 = 3.454 , r3 = 4.221 , r4 = 4.605 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.678 , r2 = 3.012 , r3 = 3.682 , r4 = 4.016 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.961 , r2 = 2.206 , r3 = 2.696 , r4 = 2.941 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.195 , r2 = 2.470 , r3 = 3.018 , r4 = 3.293 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.462 , r2 = 2.770 , r3 = 3.386 , r4 = 3.694 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.754 , r2 = 3.098 , r3 = 3.786 , r4 = 4.130 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.122 , r2 = 3.513 , r3 = 4.293 , r4 = 4.684 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.569 , r2 = 4.015 , r3 = 4.907 , r4 = 5.353 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.917 , r2 = 2.156 , r3 = 2.636 , r4 = 2.875 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.226 , r2 = 2.504 , r3 = 3.060 , r4 = 3.338 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 26 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.506 , r2 = 3.945 , r3 = 4.821 , r4 = 5.260 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.966 , r2 = 2.211 , r3 = 2.703 , r4 = 2.948 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.738 , r2 = 3.081 , r3 = 3.765 , r4 = 4.108 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.604 , r2 = 2.930 , r3 = 3.581 , r4 = 3.906 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.649 , r2 = 2.980 , r3 = 3.642 , r4 = 3.973 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.462 , r2 = 3.894 , r3 = 4.760 , r4 = 5.192 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.438 , r2 = 2.743 , r3 = 3.353 , r4 = 3.658 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.965 , r2 = 3.335 , r3 = 4.077 , r4 = 4.447 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.626 , r2 = 4.079 , r3 = 4.985 , r4 = 5.438 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.932 , r2 = 4.424 , r3 = 5.406 , r4 = 5.898 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.197 , r2 = 3.596 , r3 = 4.396 , r4 = 4.795 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 28 , iat(2) = 27 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.437 , r2 = 2.741 , r3 = 3.351 , r4 = 3.655 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.338 , r2 = 2.631 , r3 = 3.215 , r4 = 3.508 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.205 , r2 = 3.605 , r3 = 4.407 , r4 = 4.807 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 27 , iat(2) = 26 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.970 , r2 = 3.342 , r3 = 4.084 , r4 = 4.456 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 27 , iat(2) = 27 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.031 , r2 = 2.285 , r3 = 2.793 , r4 = 3.047 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 27 , iat(2) = 26 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.442 , r2 = 2.748 , r3 = 3.358 , r4 = 3.664 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 27 , iat(2) = 26 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.164 , r2 = 3.559 , r3 = 4.351 , r4 = 4.746 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 27 , iat(2) = 27 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.642 , r2 = 2.973 , r3 = 3.633 , r4 = 3.964 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 27 , iat(2) = 27 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.226 , r2 = 2.505 , r3 = 3.061 , r4 = 3.340 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 27 , iat(2) = 27 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.791 , r2 = 3.140 , r3 = 3.838 , r4 = 4.187 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 28 , iat(2) = 28 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.808 , r2 = 3.159 , r3 = 3.861 , r4 = 4.212 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 28 , iat(2) = 28 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.750 , r2 = 3.093 , r3 = 3.781 , r4 = 4.124 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 28 , iat(2) = 28 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.143 , r2 = 3.536 , r3 = 4.322 , r4 = 4.715 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 28 , iat(2) = 28 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.015 , r2 = 2.267 , r3 = 2.771 , r4 = 3.023 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 28 , iat(2) = 28 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.648 , r2 = 4.104 , r3 = 5.016 , r4 = 5.472 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.588 , r2 = 2.911 , r3 = 3.558 , r4 = 3.882 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.507 , r2 = 3.946 , r3 = 4.822 , r4 = 5.261 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.270 , r2 = 2.554 , r3 = 3.122 , r4 = 3.406 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.070 , r2 = 2.329 , r3 = 2.847 , r4 = 3.106 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.806 , r2 = 3.157 , r3 = 3.859 , r4 = 4.210 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.764 , r2 = 4.234 , r3 = 5.175 , r4 = 5.646 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.594 , r2 = 4.044 , r3 = 4.942 , r4 = 5.392 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 28 , iat(2) = 27 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.233 , r2 = 4.762 , r3 = 5.820 , r4 = 6.349 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.755 , r2 = 3.100 , r3 = 3.788 , r4 = 4.133 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.734 , r2 = 3.075 , r3 = 3.759 , r4 = 4.100 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.035 , r2 = 3.415 , r3 = 4.173 , r4 = 4.553 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 25 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.764 , r2 = 1.984 , r3 = 2.425 , r4 = 2.646 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.415 , r2 = 2.717 , r3 = 3.321 , r4 = 3.623 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.168 , r2 = 2.439 , r3 = 2.981 , r4 = 3.252 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 27 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.450 , r2 = 3.882 , r3 = 4.744 , r4 = 5.176 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.587 , r2 = 2.911 , r3 = 3.557 , r4 = 3.881 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.614 , r2 = 2.941 , r3 = 3.595 , r4 = 3.922 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.712 , r2 = 3.051 , r3 = 3.729 , r4 = 4.068 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.737 , r2 = 3.079 , r3 = 3.763 , r4 = 4.105 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.983 , r2 = 3.356 , r3 = 4.102 , r4 = 4.475 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.406 , r2 = 3.832 , r3 = 4.684 , r4 = 5.110 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.486 , r2 = 3.921 , r3 = 4.793 , r4 = 5.228 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.012 , r2 = 3.388 , r3 = 4.141 , r4 = 4.517 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.925 , r2 = 2.165 , r3 = 2.647 , r4 = 2.887 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.187 , r2 = 3.586 , r3 = 4.382 , r4 = 4.781 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.950 , r2 = 2.194 , r3 = 2.682 , r4 = 2.926 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.381 , r2 = 2.678 , r3 = 3.274 , r4 = 3.571 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.149 , r2 = 2.417 , r3 = 2.955 , r4 = 3.223 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.430 , r2 = 2.734 , r3 = 3.342 , r4 = 3.646 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.046 , r2 = 4.551 , r3 = 5.563 , r4 = 6.068 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.566 , r2 = 2.886 , r3 = 3.528 , r4 = 3.848 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 25 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.410 , r2 = 3.837 , r3 = 4.689 , r4 = 5.116 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.815 , r2 = 3.167 , r3 = 3.871 , r4 = 4.223 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.140 , r2 = 3.533 , r3 = 4.318 , r4 = 4.710 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.750 , r2 = 3.093 , r3 = 3.781 , r4 = 4.124 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.680 , r2 = 3.015 , r3 = 3.685 , r4 = 4.020 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.978 , r2 = 3.350 , r3 = 4.094 , r4 = 4.466 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.333 , r2 = 3.749 , r3 = 4.583 , r4 = 4.999 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.898 , r2 = 4.385 , r3 = 5.359 , r4 = 5.846 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.094 , r2 = 2.355 , r3 = 2.879 , r4 = 3.140 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.794 , r2 = 3.143 , r3 = 3.841 , r4 = 4.190 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.530 , r2 = 2.847 , r3 = 3.479 , r4 = 3.796 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.890 , r2 = 3.252 , r3 = 3.974 , r4 = 4.336 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.282 , r2 = 2.567 , r3 = 3.137 , r4 = 3.422 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.554 , r2 = 2.873 , r3 = 3.511 , r4 = 3.830 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.541 , r2 = 2.858 , r3 = 3.494 , r4 = 3.811 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.453 , r2 = 2.759 , r3 = 3.373 , r4 = 3.679 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.290 , r2 = 2.577 , r3 = 3.149 , r4 = 3.436 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.218 , r2 = 3.621 , r3 = 4.425 , r4 = 4.828 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.976 , r2 = 3.348 , r3 = 4.092 , r4 = 4.464 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.735 , r2 = 3.077 , r3 = 3.761 , r4 = 4.103 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.315 , r2 = 3.730 , r3 = 4.558 , r4 = 4.973 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.820 , r2 = 4.298 , r3 = 5.253 , r4 = 5.730 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.914 , r2 = 2.154 , r3 = 2.632 , r4 = 2.872 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.663 , r2 = 2.996 , r3 = 3.662 , r4 = 3.995 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.860 , r2 = 3.217 , r3 = 3.933 , r4 = 4.290 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.058 , r2 = 3.441 , r3 = 4.205 , r4 = 4.588 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.266 , r2 = 2.550 , r3 = 3.116 , r4 = 3.400 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.925 , r2 = 2.165 , r3 = 2.647 , r4 = 2.887 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.593 , r2 = 2.917 , r3 = 3.565 , r4 = 3.889 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.791 , r2 = 3.140 , r3 = 3.838 , r4 = 4.187 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.191 , r2 = 3.590 , r3 = 4.388 , r4 = 4.787 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.754 , r2 = 3.099 , r3 = 3.787 , r4 = 4.132 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.562 , r2 = 5.132 , r3 = 6.272 , r4 = 6.842 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.402 , r2 = 3.828 , r3 = 4.678 , r4 = 5.104 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.410 , r2 = 2.711 , r3 = 3.313 , r4 = 3.614 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.718 , r2 = 3.058 , r3 = 3.738 , r4 = 4.078 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.463 , r2 = 2.771 , r3 = 3.387 , r4 = 3.695 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.838 , r2 = 3.192 , r3 = 3.902 , r4 = 4.256 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.098 , r2 = 2.361 , r3 = 2.885 , r4 = 3.148 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 25 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.746 , r2 = 3.090 , r3 = 3.776 , r4 = 4.120 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.914 , r2 = 2.154 , r3 = 2.632 , r4 = 2.872 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.951 , r2 = 2.195 , r3 = 2.683 , r4 = 2.927 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.339 , r2 = 2.632 , r3 = 3.216 , r4 = 3.509 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 25 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.497 , r2 = 2.809 , r3 = 3.433 , r4 = 3.745 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 25 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.952 , r2 = 2.196 , r3 = 2.684 , r4 = 2.928 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 25 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.621 , r2 = 2.948 , r3 = 3.604 , r4 = 3.931 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 25 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.973 , r2 = 2.219 , r3 = 2.713 , r4 = 2.959 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.565 , r2 = 2.885 , r3 = 3.527 , r4 = 3.847 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.457 , r2 = 2.764 , r3 = 3.378 , r4 = 3.685 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.561 , r2 = 2.881 , r3 = 3.521 , r4 = 3.841 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.414 , r2 = 2.716 , r3 = 3.320 , r4 = 3.622 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.468 , r2 = 2.776 , r3 = 3.394 , r4 = 3.702 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.986 , r2 = 2.234 , r3 = 2.730 , r4 = 2.978 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.035 , r2 = 2.290 , r3 = 2.798 , r4 = 3.053 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.844 , r2 = 3.200 , r3 = 3.911 , r4 = 4.266 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.558 , r2 = 2.878 , r3 = 3.518 , r4 = 3.838 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.171 , r2 = 2.443 , r3 = 2.985 , r4 = 3.257 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.637 , r2 = 2.966 , r3 = 3.626 , r4 = 3.955 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.958 , r2 = 2.203 , r3 = 2.693 , r4 = 2.938 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.162 , r2 = 2.433 , r3 = 2.973 , r4 = 3.244 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.245 , r2 = 2.525 , r3 = 3.087 , r4 = 3.367 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.124 , r2 = 2.389 , r3 = 2.921 , r4 = 3.186 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.987 , r2 = 2.236 , r3 = 2.732 , r4 = 2.981 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 25 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.133 , r2 = 3.524 , r3 = 4.307 , r4 = 4.699 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.110 , r2 = 2.374 , r3 = 2.902 , r4 = 3.166 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.991 , r2 = 2.240 , r3 = 2.738 , r4 = 2.987 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.580 , r2 = 2.902 , r3 = 3.547 , r4 = 3.870 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.674 , r2 = 3.008 , r3 = 3.676 , r4 = 4.010 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.968 , r2 = 3.339 , r3 = 4.081 , r4 = 4.452 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.235 , r2 = 2.515 , r3 = 3.073 , r4 = 3.353 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.365 , r2 = 2.660 , r3 = 3.252 , r4 = 3.547 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.367 , r2 = 2.663 , r3 = 3.255 , r4 = 3.551 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.940 , r2 = 2.182 , r3 = 2.668 , r4 = 2.910 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.477 , r2 = 2.786 , r3 = 3.406 , r4 = 3.715 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.660 , r2 = 2.993 , r3 = 3.658 , r4 = 3.990 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.530 , r2 = 2.847 , r3 = 3.479 , r4 = 3.796 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.874 , r2 = 3.234 , r3 = 3.952 , r4 = 4.311 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.809 , r2 = 2.035 , r3 = 2.487 , r4 = 2.713 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.492 , r2 = 2.803 , r3 = 3.427 , r4 = 3.738 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.470 , r2 = 2.779 , r3 = 3.397 , r4 = 3.706 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.514 , r2 = 2.829 , r3 = 3.457 , r4 = 3.772 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.648 , r2 = 2.979 , r3 = 3.641 , r4 = 3.972 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.334 , r2 = 2.625 , r3 = 3.209 , r4 = 3.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.161 , r2 = 3.556 , r3 = 4.346 , r4 = 4.741 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.097 , r2 = 3.484 , r3 = 4.259 , r4 = 4.646 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.828 , r2 = 3.181 , r3 = 3.889 , r4 = 4.242 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.881 , r2 = 2.116 , r3 = 2.586 , r4 = 2.821 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.170 , r2 = 3.566 , r3 = 4.358 , r4 = 4.754 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.443 , r2 = 2.749 , r3 = 3.359 , r4 = 3.665 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.685 , r2 = 3.020 , r3 = 3.692 , r4 = 4.027 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.976 , r2 = 2.223 , r3 = 2.717 , r4 = 2.964 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.064 , r2 = 3.447 , r3 = 4.213 , r4 = 4.596 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.426 , r2 = 2.729 , r3 = 3.335 , r4 = 3.638 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.194 , r2 = 2.468 , r3 = 3.016 , r4 = 3.290 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.374 , r2 = 2.670 , r3 = 3.264 , r4 = 3.560 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.325 , r2 = 2.615 , r3 = 3.197 , r4 = 3.487 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.829 , r2 = 2.057 , r3 = 2.515 , r4 = 2.743 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.081 , r2 = 2.341 , r3 = 2.861 , r4 = 3.121 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 26 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.273 , r2 = 2.557 , r3 = 3.125 , r4 = 3.409 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 26 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.674 , r2 = 3.009 , r3 = 3.677 , r4 = 4.012 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 26 , iat(2) = 26 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.466 , r2 = 2.774 , r3 = 3.390 , r4 = 3.698 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 26 , iat(2) = 26 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.724 , r2 = 3.064 , r3 = 3.746 , r4 = 4.086 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 26 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.844 , r2 = 3.200 , r3 = 3.911 , r4 = 4.266 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.715 , r2 = 3.055 , r3 = 3.733 , r4 = 4.073 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 26 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.185 , r2 = 2.458 , r3 = 3.004 , r4 = 3.277 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 26 , iat(2) = 26 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.261 , r2 = 2.543 , r3 = 3.109 , r4 = 3.391 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 26 , iat(2) = 26 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.886 , r2 = 2.122 , r3 = 2.594 , r4 = 2.830 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.504 , r2 = 2.817 , r3 = 3.443 , r4 = 3.756 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.595 , r2 = 2.920 , r3 = 3.568 , r4 = 3.893 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.496 , r2 = 2.808 , r3 = 3.432 , r4 = 3.744 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.871 , r2 = 3.230 , r3 = 3.948 , r4 = 4.307 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.702 , r2 = 4.164 , r3 = 5.090 , r4 = 5.552 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.945 , r2 = 3.313 , r3 = 4.049 , r4 = 4.417 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.201 , r2 = 2.476 , r3 = 3.026 , r4 = 3.301 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.314 , r2 = 2.604 , r3 = 3.182 , r4 = 3.472 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.419 , r2 = 2.722 , r3 = 3.326 , r4 = 3.629 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.858 , r2 = 2.090 , r3 = 2.554 , r4 = 2.786 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.082 , r2 = 3.468 , r3 = 4.238 , r4 = 4.624 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.886 , r2 = 3.246 , r3 = 3.968 , r4 = 4.328 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.466 , r2 = 2.774 , r3 = 3.390 , r4 = 3.698 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.667 , r2 = 3.001 , r3 = 3.667 , r4 = 4.001 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.862 , r2 = 3.219 , r3 = 3.935 , r4 = 4.292 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.722 , r2 = 3.063 , r3 = 3.743 , r4 = 4.084 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.790 , r2 = 4.264 , r3 = 5.212 , r4 = 5.686 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.110 , r2 = 2.373 , r3 = 2.901 , r4 = 3.164 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.370 , r2 = 2.667 , r3 = 3.259 , r4 = 3.556 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.014 , r2 = 2.266 , r3 = 2.770 , r4 = 3.022 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.525 , r2 = 2.840 , r3 = 3.472 , r4 = 3.787 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.583 , r2 = 2.906 , r3 = 3.552 , r4 = 3.875 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.734 , r2 = 3.076 , r3 = 3.760 , r4 = 4.102 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 27 , iat(2) = 26 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.449 , r2 = 3.880 , r3 = 4.742 , r4 = 5.173 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.024 , r2 = 3.402 , r3 = 4.158 , r4 = 4.536 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.680 , r2 = 3.015 , r3 = 3.685 , r4 = 4.020 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.786 , r2 = 4.259 , r3 = 5.205 , r4 = 5.678 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.182 , r2 = 2.454 , r3 = 3.000 , r4 = 3.272 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.199 , r2 = 2.474 , r3 = 3.024 , r4 = 3.299 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.204 , r2 = 3.605 , r3 = 4.405 , r4 = 4.806 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.964 , r2 = 2.209 , r3 = 2.701 , r4 = 2.946 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.631 , r2 = 2.960 , r3 = 3.618 , r4 = 3.947 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.554 , r2 = 2.873 , r3 = 3.511 , r4 = 3.830 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.948 , r2 = 2.191 , r3 = 2.678 , r4 = 2.922 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.214 , r2 = 2.490 , r3 = 3.044 , r4 = 3.320 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.626 , r2 = 2.955 , r3 = 3.611 , r4 = 3.940 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.482 , r2 = 2.793 , r3 = 3.413 , r4 = 3.724 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.597 , r2 = 2.921 , r3 = 3.571 , r4 = 3.895 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.950 , r2 = 2.194 , r3 = 2.682 , r4 = 2.926 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.158 , r2 = 2.427 , r3 = 2.967 , r4 = 3.236 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.729 , r2 = 3.070 , r3 = 3.752 , r4 = 4.093 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.413 , r2 = 2.714 , r3 = 3.318 , r4 = 3.619 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.606 , r2 = 2.931 , r3 = 3.583 , r4 = 3.908 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.002 , r2 = 2.253 , r3 = 2.753 , r4 = 3.004 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.094 , r2 = 2.355 , r3 = 2.879 , r4 = 3.140 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 28 , iat(2) = 28 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.202 , r2 = 3.603 , r3 = 4.403 , r4 = 4.804 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 28 , iat(2) = 28 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.120 , r2 = 2.385 , r3 = 2.915 , r4 = 3.180 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.941 , r2 = 2.183 , r3 = 2.669 , r4 = 2.911 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 28 , iat(2) = 28 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.119 , r2 = 2.384 , r3 = 2.914 , r4 = 3.179 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 28 , iat(2) = 28 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.910 , r2 = 2.148 , r3 = 2.626 , r4 = 2.864 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.742 , r2 = 3.085 , r3 = 3.771 , r4 = 4.114 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.002 , r2 = 2.252 , r3 = 2.752 , r4 = 3.002 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.222 , r2 = 2.500 , r3 = 3.056 , r4 = 3.334 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.353 , r2 = 2.647 , r3 = 3.235 , r4 = 3.529 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.561 , r2 = 2.881 , r3 = 3.521 , r4 = 3.841 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.228 , r2 = 2.507 , r3 = 3.064 , r4 = 3.342 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.897 , r2 = 2.134 , r3 = 2.608 , r4 = 2.845 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.090 , r2 = 2.352 , r3 = 2.874 , r4 = 3.136 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.816 , r2 = 2.043 , r3 = 2.497 , r4 = 2.724 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.920 , r2 = 3.285 , r3 = 4.015 , r4 = 4.380 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.218 , r2 = 2.495 , r3 = 3.049 , r4 = 3.326 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.678 , r2 = 3.012 , r3 = 3.682 , r4 = 4.016 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.978 , r2 = 2.225 , r3 = 2.719 , r4 = 2.966 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.978 , r2 = 2.226 , r3 = 2.720 , r4 = 2.968 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.860 , r2 = 2.092 , r3 = 2.558 , r4 = 2.790 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.022 , r2 = 2.274 , r3 = 2.780 , r4 = 3.032 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.982 , r2 = 4.479 , r3 = 5.475 , r4 = 5.972 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.884 , r2 = 2.119 , r3 = 2.591 , r4 = 2.826 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.886 , r2 = 2.122 , r3 = 2.594 , r4 = 2.830 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.073 , r2 = 2.332 , r3 = 2.850 , r4 = 3.109 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.063 , r2 = 2.321 , r3 = 2.837 , r4 = 3.095 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.078 , r2 = 3.462 , r3 = 4.232 , r4 = 4.616 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.641 , r2 = 2.971 , r3 = 3.631 , r4 = 3.961 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.190 , r2 = 2.464 , r3 = 3.012 , r4 = 3.286 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.992 , r2 = 2.241 , r3 = 2.739 , r4 = 2.988 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.333 , r2 = 4.875 , r3 = 5.958 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.645 , r2 = 2.975 , r3 = 3.637 , r4 = 3.967 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.430 , r2 = 2.733 , r3 = 3.341 , r4 = 3.644 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.827 , r2 = 3.181 , r3 = 3.887 , r4 = 4.241 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.609 , r2 = 2.935 , r3 = 3.587 , r4 = 3.913 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.812 , r2 = 3.164 , r3 = 3.867 , r4 = 4.218 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.964 , r2 = 2.209 , r3 = 2.701 , r4 = 2.946 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.220 , r2 = 2.498 , r3 = 3.053 , r4 = 3.330 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.881 , r2 = 2.116 , r3 = 2.586 , r4 = 2.821 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.720 , r2 = 1.935 , r3 = 2.365 , r4 = 2.580 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.951 , r2 = 2.195 , r3 = 2.683 , r4 = 2.927 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 25 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.228 , r2 = 2.507 , r3 = 3.064 , r4 = 3.342 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 26 , iat(2) = 26 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.057 , r2 = 2.314 , r3 = 2.828 , r4 = 3.085 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.140 , r2 = 2.408 , r3 = 2.942 , r4 = 3.210 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.118 , r2 = 2.382 , r3 = 2.912 , r4 = 3.176 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.388 , r2 = 4.937 , r3 = 6.034 , r4 = 6.582 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.450 , r2 = 5.006 , r3 = 6.118 , r4 = 6.674 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.557 , r2 = 2.876 , r3 = 3.516 , r4 = 3.835 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.440 , r2 = 2.745 , r3 = 3.355 , r4 = 3.660 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 25 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.764 , r2 = 3.109 , r3 = 3.800 , r4 = 4.146 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 25 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.074 , r2 = 4.583 , r3 = 5.601 , r4 = 6.110 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.024 , r2 = 2.277 , r3 = 2.783 , r4 = 3.036 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.308 , r2 = 2.596 , r3 = 3.174 , r4 = 3.462 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.962 , r2 = 3.332 , r3 = 4.072 , r4 = 4.442 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.259 , r2 = 2.542 , r3 = 3.106 , r4 = 3.389 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.120 , r2 = 2.385 , r3 = 2.915 , r4 = 3.180 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.903 , r2 = 2.141 , r3 = 2.617 , r4 = 2.855 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.468 , r2 = 2.776 , r3 = 3.394 , r4 = 3.702 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 26 , iat(2) = 26 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.047 , r2 = 2.303 , r3 = 2.815 , r4 = 3.071 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.040 , r2 = 2.295 , r3 = 2.805 , r4 = 3.060 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.041 , r2 = 2.296 , r3 = 2.806 , r4 = 3.061 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.270 , r2 = 2.553 , r3 = 3.121 , r4 = 3.404 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.032 , r2 = 2.286 , r3 = 2.794 , r4 = 3.048 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.050 , r2 = 2.306 , r3 = 2.818 , r4 = 3.074 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.935 , r2 = 2.177 , r3 = 2.661 , r4 = 2.903 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 25 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.919 , r2 = 3.284 , r3 = 4.014 , r4 = 4.379 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 25 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.085 , r2 = 3.470 , r3 = 4.241 , r4 = 4.627 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.796 , r2 = 3.145 , r3 = 3.844 , r4 = 4.194 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.348 , r2 = 2.641 , r3 = 3.228 , r4 = 3.522 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.248 , r2 = 2.529 , r3 = 3.091 , r4 = 3.372 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.217 , r2 = 2.494 , r3 = 3.048 , r4 = 3.325 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.466 , r2 = 3.900 , r3 = 4.766 , r4 = 5.200 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.515 , r2 = 2.829 , r3 = 3.458 , r4 = 3.773 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.177 , r2 = 2.449 , r3 = 2.993 , r4 = 3.265 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.965 , r2 = 3.335 , r3 = 4.077 , r4 = 4.447 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.416 , r2 = 3.843 , r3 = 4.697 , r4 = 5.124 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.338 , r2 = 2.630 , r3 = 3.214 , r4 = 3.506 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.898 , r2 = 2.135 , r3 = 2.609 , r4 = 2.846 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 27 , iat(2) = 27 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.491 , r2 = 2.803 , r3 = 3.425 , r4 = 3.737 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.034 , r2 = 2.289 , r3 = 2.797 , r4 = 3.052 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.066 , r2 = 2.324 , r3 = 2.840 , r4 = 3.098 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.025 , r2 = 2.278 , r3 = 2.784 , r4 = 3.037 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 27 , iat(2) = 27 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.646 , r2 = 2.977 , r3 = 3.639 , r4 = 3.970 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 27 , iat(2) = 28 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.636 , r2 = 2.966 , r3 = 3.625 , r4 = 3.954 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 27 , iat(2) = 27 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.966 , r2 = 2.211 , r3 = 2.703 , r4 = 2.948 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 27 , iat(2) = 27 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.221 , r2 = 2.498 , r3 = 3.054 , r4 = 3.331 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.022 , r2 = 2.274 , r3 = 2.780 , r4 = 3.032 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.026 , r2 = 2.279 , r3 = 2.785 , r4 = 3.038 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.446 , r2 = 2.751 , r3 = 3.363 , r4 = 3.668 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.197 , r2 = 2.471 , r3 = 3.021 , r4 = 3.295 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.250 , r2 = 3.657 , r3 = 4.469 , r4 = 4.876 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.253 , r2 = 2.534 , r3 = 3.098 , r4 = 3.379 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.989 , r2 = 2.237 , r3 = 2.735 , r4 = 2.983 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.180 , r2 = 2.452 , r3 = 2.997 , r4 = 3.270 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.343 , r2 = 2.636 , r3 = 3.222 , r4 = 3.515 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.847 , r2 = 2.078 , r3 = 2.540 , r4 = 2.771 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.978 , r2 = 3.350 , r3 = 4.094 , r4 = 4.466 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.857 , r2 = 3.214 , r3 = 3.928 , r4 = 4.285 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.495 , r2 = 2.807 , r3 = 3.431 , r4 = 3.743 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.520 , r2 = 2.835 , r3 = 3.465 , r4 = 3.780 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.910 , r2 = 2.148 , r3 = 2.626 , r4 = 2.864 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.068 , r2 = 2.326 , r3 = 2.844 , r4 = 3.102 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 25 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.502 , r2 = 2.814 , r3 = 3.440 , r4 = 3.752 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.237 , r2 = 3.641 , r3 = 4.451 , r4 = 4.855 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.973 , r2 = 2.219 , r3 = 2.713 , r4 = 2.959 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.329 , r2 = 2.620 , r3 = 3.202 , r4 = 3.493 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.135 , r2 = 2.402 , r3 = 2.936 , r4 = 3.203 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.022 , r2 = 2.275 , r3 = 2.781 , r4 = 3.034 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.176 , r2 = 2.448 , r3 = 2.992 , r4 = 3.264 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.046 , r2 = 2.302 , r3 = 2.814 , r4 = 3.070 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.088 , r2 = 2.349 , r3 = 2.871 , r4 = 3.132 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.094 , r2 = 2.355 , r3 = 2.879 , r4 = 3.140 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.274 , r2 = 2.559 , r3 = 3.127 , r4 = 3.412 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.268 , r2 = 2.552 , r3 = 3.118 , r4 = 3.402 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.202 , r2 = 2.478 , r3 = 3.028 , r4 = 3.304 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.040 , r2 = 2.295 , r3 = 2.805 , r4 = 3.060 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.686 , r2 = 3.022 , r3 = 3.694 , r4 = 4.030 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.946 , r2 = 2.190 , r3 = 2.676 , r4 = 2.920 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.438 , r2 = 2.743 , r3 = 3.353 , r4 = 3.658 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 26 , iat(2) = 26 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.270 , r2 = 2.553 , r3 = 3.121 , r4 = 3.404 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.098 , r2 = 2.361 , r3 = 2.885 , r4 = 3.148 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.066 , r2 = 2.325 , r3 = 2.841 , r4 = 3.100 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.103 , r2 = 2.366 , r3 = 2.892 , r4 = 3.155 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.117 , r2 = 2.381 , r3 = 2.911 , r4 = 3.175 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.238 , r2 = 2.518 , r3 = 3.078 , r4 = 3.358 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 27 , iat(2) = 27 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.096 , r2 = 2.358 , r3 = 2.882 , r4 = 3.144 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.667 , r2 = 3.001 , r3 = 3.667 , r4 = 4.001 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.209 , r2 = 3.610 , r3 = 4.412 , r4 = 4.813 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.295 , r2 = 2.582 , r3 = 3.156 , r4 = 3.443 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.126 , r2 = 3.517 , r3 = 4.299 , r4 = 4.690 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.385 , r2 = 2.683 , r3 = 3.279 , r4 = 3.577 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.027 , r2 = 2.281 , r3 = 2.787 , r4 = 3.041 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.974 , r2 = 2.221 , r3 = 2.715 , r4 = 2.962 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.012 , r2 = 2.264 , r3 = 2.766 , r4 = 3.018 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 27 , iat(2) = 26 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.042 , r2 = 3.422 , r3 = 4.182 , r4 = 4.562 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.017 , r2 = 3.394 , r3 = 4.148 , r4 = 4.525 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.330 , r2 = 3.747 , r3 = 4.579 , r4 = 4.996 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.951 , r2 = 3.320 , r3 = 4.058 , r4 = 4.427 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.584 , r2 = 2.907 , r3 = 3.553 , r4 = 3.876 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.401 , r2 = 2.701 , r3 = 3.301 , r4 = 3.601 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.731 , r2 = 3.073 , r3 = 3.755 , r4 = 4.097 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.430 , r2 = 3.859 , r3 = 4.717 , r4 = 5.146 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.446 , r2 = 2.751 , r3 = 3.363 , r4 = 3.668 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.358 , r2 = 2.653 , r3 = 3.243 , r4 = 3.538 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.846 , r2 = 2.077 , r3 = 2.539 , r4 = 2.770 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.974 , r2 = 2.220 , r3 = 2.714 , r4 = 2.960 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.268 , r2 = 2.552 , r3 = 3.118 , r4 = 3.402 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.175 , r2 = 3.572 , r3 = 4.366 , r4 = 4.763 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.912 , r2 = 3.276 , r3 = 4.004 , r4 = 4.368 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 28 , iat(2) = 27 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.477 , r2 = 3.911 , r3 = 4.781 , r4 = 5.215 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.834 , r2 = 3.189 , r3 = 3.897 , r4 = 4.252 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.275 , r2 = 3.685 , r3 = 4.503 , r4 = 4.913 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.378 , r2 = 2.676 , r3 = 3.270 , r4 = 3.568 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.078 , r2 = 2.337 , r3 = 2.857 , r4 = 3.116 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.001 , r2 = 2.251 , r3 = 2.751 , r4 = 3.001 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.262 , r2 = 3.669 , r3 = 4.485 , r4 = 4.892 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.333 , r2 = 3.749 , r3 = 4.583 , r4 = 4.999 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.877 , r2 = 2.111 , r3 = 2.581 , r4 = 2.815 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.855 , r2 = 3.212 , r3 = 3.926 , r4 = 4.283 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.685 , r2 = 3.020 , r3 = 3.692 , r4 = 4.027 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.548 , r2 = 2.866 , r3 = 3.503 , r4 = 3.822 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.650 , r2 = 2.981 , r3 = 3.643 , r4 = 3.974 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.810 , r2 = 3.162 , r3 = 3.864 , r4 = 4.216 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.799 , r2 = 3.149 , r3 = 3.849 , r4 = 4.199 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.438 , r2 = 2.743 , r3 = 3.353 , r4 = 3.658 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.644 , r2 = 2.975 , r3 = 3.635 , r4 = 3.966 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.306 , r2 = 3.719 , r3 = 4.545 , r4 = 4.958 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.543 , r2 = 3.986 , r3 = 4.872 , r4 = 5.315 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.500 , r2 = 2.812 , r3 = 3.438 , r4 = 3.750 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.601 , r2 = 2.926 , r3 = 3.576 , r4 = 3.901 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.650 , r2 = 2.981 , r3 = 3.643 , r4 = 3.974 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.564 , r2 = 2.885 , r3 = 3.525 , r4 = 3.846 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.988 , r2 = 5.611 , r3 = 6.858 , r4 = 7.482 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.216 , r2 = 3.618 , r3 = 4.422 , r4 = 4.824 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.782 , r2 = 3.129 , r3 = 3.825 , r4 = 4.172 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 27 , iat(2) = 26 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.672 , r2 = 4.131 , r3 = 5.049 , r4 = 5.508 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.374 , r2 = 3.796 , r3 = 4.640 , r4 = 5.062 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.997 , r2 = 4.496 , r3 = 5.496 , r4 = 5.995 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.243 , r2 = 2.524 , r3 = 3.084 , r4 = 3.365 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.946 , r2 = 2.190 , r3 = 2.676 , r4 = 2.920 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.412 , r2 = 2.714 , r3 = 3.317 , r4 = 3.618 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.608 , r2 = 4.059 , r3 = 4.960 , r4 = 5.411 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.805 , r2 = 3.155 , r3 = 3.857 , r4 = 4.207 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.011 , r2 = 3.388 , r3 = 4.140 , r4 = 4.517 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.162 , r2 = 3.557 , r3 = 4.347 , r4 = 4.742 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 28 , iat(2) = 28 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.454 , r2 = 2.760 , r3 = 3.374 , r4 = 3.680 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.906 , r2 = 3.270 , r3 = 3.996 , r4 = 4.360 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.708 , r2 = 3.046 , r3 = 3.724 , r4 = 4.062 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.371 , r2 = 2.668 , r3 = 3.260 , r4 = 3.557 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.016 , r2 = 2.268 , r3 = 2.772 , r4 = 3.024 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.333 , r2 = 2.624 , r3 = 3.208 , r4 = 3.499 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.972 , r2 = 2.218 , r3 = 2.711 , r4 = 2.958 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.971 , r2 = 2.218 , r3 = 2.710 , r4 = 2.957 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.035 , r2 = 2.290 , r3 = 2.798 , r4 = 3.053 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.051 , r2 = 2.308 , r3 = 2.820 , r4 = 3.077 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.935 , r2 = 3.302 , r3 = 4.036 , r4 = 4.403 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 27 , iat(2) = 27 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.122 , r2 = 2.387 , r3 = 2.917 , r4 = 3.182 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''2', atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.286 , r2 = 2.571 , r3 = 3.143 , r4 = 3.428 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.960 , r2 = 2.205 , r3 = 2.695 , r4 = 2.940 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.954 , r2 = 2.198 , r3 = 2.686 , r4 = 2.930 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.916 , r2 = 2.155 , r3 = 2.635 , r4 = 2.874 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.042 , r2 = 2.298 , r3 = 2.808 , r4 = 3.064 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.883 , r2 = 2.119 , r3 = 2.589 , r4 = 2.825 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.140 , r2 = 2.408 , r3 = 2.942 , r4 = 3.210 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 25 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.025 , r2 = 2.278 , r3 = 2.784 , r4 = 3.037 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.230 , r2 = 2.509 , r3 = 3.067 , r4 = 3.346 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.905 , r2 = 2.143 , r3 = 2.619 , r4 = 2.857 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 28 , iat(2) = 28 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.969 , r2 = 2.215 , r3 = 2.707 , r4 = 2.953 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.172 , r2 = 2.444 , r3 = 2.986 , r4 = 3.258 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.010 , r2 = 2.261 , r3 = 2.763 , r4 = 3.014 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''2', atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.535 , r2 = 2.852 , r3 = 3.486 , r4 = 3.803 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.019 , r2 = 2.272 , r3 = 2.776 , r4 = 3.029 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 25 , iat(2) = 26 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''2', atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.188 , r2 = 2.461 , r3 = 3.008 , r4 = 3.282 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 27 , iat(2) = 26 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''1', atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.518 , r2 = 2.832 , r3 = 3.462 , r4 = 3.776 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.084 , r2 = 2.345 , r3 = 2.865 , r4 = 3.126 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.056 , r2 = 2.313 , r3 = 2.827 , r4 = 3.084 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 27 , iat(2) = 27 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.114 , r2 = 2.378 , r3 = 2.906 , r4 = 3.170 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.142 , r2 = 2.410 , r3 = 2.946 , r4 = 3.214 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''1', atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.195 , r2 = 3.595 , r3 = 4.393 , r4 = 4.793 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.023 , r2 = 2.276 , r3 = 2.782 , r4 = 3.035 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''1', atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.062 , r2 = 3.444 , r3 = 4.210 , r4 = 4.592 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.977 , r2 = 2.224 , r3 = 2.718 , r4 = 2.965 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.697 , r2 = 4.159 , r3 = 5.083 , r4 = 5.545 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.916 , r2 = 2.155 , r3 = 2.635 , r4 = 2.874 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.057 , r2 = 2.314 , r3 = 2.828 , r4 = 3.085 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.039 , r2 = 3.419 , r3 = 4.179 , r4 = 4.559 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.307 , r2 = 2.596 , r3 = 3.172 , r4 = 3.461 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 26 , iat(2) = 26 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.739 , r2 = 1.957 , r3 = 2.391 , r4 = 2.609 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.443 , r2 = 3.874 , r3 = 4.734 , r4 = 5.165 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.353 , r2 = 3.772 , r3 = 4.610 , r4 = 5.029 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 25 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.262 , r2 = 2.544 , r3 = 3.110 , r4 = 3.392 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.542 , r2 = 2.860 , r3 = 3.496 , r4 = 3.814 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 25 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.990 , r2 = 2.239 , r3 = 2.737 , r4 = 2.986 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.416 , r2 = 2.718 , r3 = 3.322 , r4 = 3.624 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 24 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 5.320 , r2 = 5.985 , r3 = 7.315 , r4 = 7.980 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.722 , r2 = 5.313 , r3 = 6.493 , r4 = 7.084 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.121 , r2 = 2.386 , r3 = 2.916 , r4 = 3.181 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.004 , r2 = 2.255 , r3 = 2.756 , r4 = 3.006 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.013 , r2 = 3.390 , r3 = 4.143 , r4 = 4.520 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 28 , iat(2) = 28 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.990 , r2 = 2.239 , r3 = 2.737 , r4 = 2.986 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 28 , iat(2) = 28 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.348 , r2 = 2.641 , r3 = 3.228 , r4 = 3.522 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.522 , r2 = 2.838 , r3 = 3.468 , r4 = 3.784 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.474 , r2 = 2.784 , r3 = 3.402 , r4 = 3.712 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.019 , r2 = 2.272 , r3 = 2.776 , r4 = 3.029 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.583 , r2 = 2.906 , r3 = 3.552 , r4 = 3.875 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.568 , r2 = 4.014 , r3 = 4.906 , r4 = 5.352 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.627 , r2 = 2.956 , r3 = 3.612 , r4 = 3.941 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.179 , r2 = 3.577 , r3 = 4.371 , r4 = 4.769 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.421 , r2 = 2.723 , r3 = 3.329 , r4 = 3.631 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.617 , r2 = 2.944 , r3 = 3.598 , r4 = 3.925 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.857 , r2 = 3.214 , r3 = 3.928 , r4 = 4.285 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.821 , r2 = 3.173 , r3 = 3.879 , r4 = 4.231 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 28 , iat(2) = 27 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.745 , r2 = 3.088 , r3 = 3.774 , r4 = 4.117 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.459 , r2 = 3.892 , r3 = 4.756 , r4 = 5.189 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.789 , r2 = 3.137 , r3 = 3.835 , r4 = 4.183 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.130 , r2 = 3.521 , r3 = 4.303 , r4 = 4.694 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.478 , r2 = 2.788 , r3 = 3.408 , r4 = 3.718 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.082 , r2 = 3.467 , r3 = 4.237 , r4 = 4.622 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.246 , r2 = 4.777 , r3 = 5.839 , r4 = 6.370 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.005 , r2 = 3.380 , r3 = 4.132 , r4 = 4.507 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.633 , r2 = 2.962 , r3 = 3.620 , r4 = 3.949 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 28 , iat(2) = 27 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.521 , r2 = 2.836 , r3 = 3.466 , r4 = 3.781 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H8 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.655 , r2 = 2.987 , r3 = 3.651 , r4 = 3.983 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.924 , r2 = 3.290 , r3 = 4.021 , r4 = 4.386 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.760 , r2 = 5.354 , r3 = 6.544 , r4 = 7.139 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.097 , r2 = 2.359 , r3 = 2.884 , r4 = 3.146 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.196 , r2 = 3.595 , r3 = 4.394 , r4 = 4.794 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.080 , r2 = 4.590 , r3 = 5.610 , r4 = 6.120 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.208 , r2 = 3.609 , r3 = 4.411 , r4 = 4.812 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.591 , r2 = 2.914 , r3 = 3.562 , r4 = 3.886 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.557 , r2 = 2.877 , r3 = 3.516 , r4 = 3.836 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.863 , r2 = 5.471 , r3 = 6.687 , r4 = 7.294 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.156 , r2 = 2.425 , r3 = 2.964 , r4 = 3.234 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.566 , r2 = 2.886 , r3 = 3.528 , r4 = 3.849 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.247 , r2 = 4.778 , r3 = 5.840 , r4 = 6.371 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.190 , r2 = 3.589 , r3 = 4.387 , r4 = 4.786 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.263 , r2 = 3.671 , r3 = 4.486 , r4 = 4.894 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.038 , r2 = 4.542 , r3 = 5.552 , r4 = 6.056 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.202 , r2 = 3.602 , r3 = 4.403 , r4 = 4.803 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.264 , r2 = 2.548 , r3 = 3.114 , r4 = 3.397 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.724 , r2 = 3.064 , r3 = 3.745 , r4 = 4.086 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.552 , r2 = 2.871 , r3 = 3.509 , r4 = 3.828 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H8 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.219 , r2 = 3.621 , r3 = 4.426 , r4 = 4.828 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.700 , r2 = 5.288 , r3 = 6.463 , r4 = 7.051 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.042 , r2 = 2.297 , r3 = 2.807 , r4 = 3.062 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.192 , r2 = 3.591 , r3 = 4.388 , r4 = 4.787 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.343 , r2 = 4.886 , r3 = 5.972 , r4 = 6.515 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.011 , r2 = 3.388 , r3 = 4.141 , r4 = 4.517 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.556 , r2 = 2.875 , r3 = 3.514 , r4 = 3.833 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.573 , r2 = 2.894 , r3 = 3.538 , r4 = 3.859 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.806 , r2 = 3.156 , r3 = 3.858 , r4 = 4.209 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.920 , r2 = 3.285 , r3 = 4.014 , r4 = 4.379 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.956 , r2 = 4.451 , r3 = 5.440 , r4 = 5.935 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H8 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.540 , r2 = 2.857 , r3 = 3.492 , r4 = 3.810 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.769 , r2 = 5.365 , r3 = 6.558 , r4 = 7.154 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.184 , r2 = 2.457 , r3 = 3.003 , r4 = 3.276 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.314 , r2 = 3.728 , r3 = 4.556 , r4 = 4.970 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.217 , r2 = 4.744 , r3 = 5.798 , r4 = 6.325 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.387 , r2 = 3.811 , r3 = 4.657 , r4 = 5.081 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.298 , r2 = 3.710 , r3 = 4.535 , r4 = 4.947 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.478 , r2 = 2.788 , r3 = 3.407 , r4 = 3.717 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.702 , r2 = 3.040 , r3 = 3.716 , r4 = 4.053 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.901 , r2 = 4.389 , r3 = 5.364 , r4 = 5.852 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.594 , r2 = 2.918 , r3 = 3.566 , r4 = 3.891 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.076 , r2 = 2.336 , r3 = 2.855 , r4 = 3.114 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.278 , r2 = 4.813 , r3 = 5.882 , r4 = 6.417 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.270 , r2 = 3.679 , r3 = 4.497 , r4 = 4.905 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.176 , r2 = 3.572 , r3 = 4.366 , r4 = 4.763 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.881 , r2 = 3.241 , r3 = 3.962 , r4 = 4.322 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.025 , r2 = 3.404 , r3 = 4.160 , r4 = 4.538 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.376 , r2 = 2.673 , r3 = 3.267 , r4 = 3.564 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.615 , r2 = 2.942 , r3 = 3.596 , r4 = 3.923 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 23 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.254 , r2 = 2.536 , r3 = 3.099 , r4 = 3.381 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 26 , iat(2) = 26 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 5.375 , r2 = 6.046 , r3 = 7.390 , r4 = 8.062 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 26 , iat(2) = 26 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.474 , r2 = 3.908 , r3 = 4.777 , r4 = 5.211 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 26 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.594 , r2 = 2.918 , r3 = 3.567 , r4 = 3.891 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 26 , iat(2) = 26 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.055 , r2 = 2.312 , r3 = 2.826 , r4 = 3.083 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 26 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.265 , r2 = 3.673 , r3 = 4.489 , r4 = 4.897 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 26 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.839 , r2 = 3.194 , r3 = 3.904 , r4 = 4.259 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 26 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.143 , r2 = 3.536 , r3 = 4.322 , r4 = 4.715 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 26 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.559 , r2 = 2.879 , r3 = 3.519 , r4 = 3.839 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 26 , iat(2) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.527 , r2 = 2.842 , r3 = 3.474 , r4 = 3.790 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 26 , iat(2) = 26 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.651 , r2 = 2.982 , r3 = 3.645 , r4 = 3.976 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 0 &end
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