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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7307 |
1k8l   |
5718 | cing | 1-original | 2 | AMBER | distance | NOE | simple |
&rst iat(1) = 13 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 5.275 , r2 = 5.935 , r3 = 7.253 , r4 = 7.913 , 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) = 3 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H8 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.886 , r2 = 4.371 , r3 = 5.343 , r4 = 5.828 , 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) = 17 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H8 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.488 , r2 = 3.924 , r3 = 4.796 , r4 = 5.232 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H8 ' , atnam(2) = 'H8 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.939 , r2 = 4.432 , r3 = 5.416 , r4 = 5.909 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H8 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.714 , r2 = 4.179 , r3 = 5.107 , r4 = 5.572 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H8 ' , atnam(2) = 'H8 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.558 , r2 = 4.003 , r3 = 4.893 , r4 = 5.338 , 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) = 20 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.622 , r2 = 4.074 , r3 = 4.980 , r4 = 5.433 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H8 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.291 , r2 = 4.828 , r3 = 5.900 , r4 = 6.437 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H6 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.042 , r2 = 4.547 , r3 = 5.557 , r4 = 6.063 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.020 , r2 = 4.522 , r3 = 5.527 , r4 = 6.030 , 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) = 10 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 5.144 , r2 = 5.787 , r3 = 7.073 , r4 = 7.716 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.627 , r2 = 4.081 , r3 = 4.987 , r4 = 5.441 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.648 , r2 = 4.104 , r3 = 5.016 , r4 = 5.471 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.891 , r2 = 4.378 , r3 = 5.350 , r4 = 5.837 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.036 , r2 = 4.540 , r3 = 5.549 , r4 = 6.054 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.099 , r2 = 4.612 , r3 = 5.636 , r4 = 6.149 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.815 , 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) = 27 , iat(2) = 28 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H8 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.942 , r2 = 4.435 , r3 = 5.421 , r4 = 5.914 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.952 , r2 = 4.446 , r3 = 5.434 , r4 = 5.928 , 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) = 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 = 2.747 , r2 = 3.091 , r3 = 3.777 , r4 = 4.121 , 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) = 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 = 3.440 , r2 = 3.870 , r3 = 4.730 , r4 = 5.160 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.254 , r2 = 3.661 , r3 = 4.475 , r4 = 4.882 , 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) = 14 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H8 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.846 , r2 = 3.201 , r3 = 3.913 , r4 = 4.268 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.968 , 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) = 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 = 3.882 , r2 = 4.367 , r3 = 5.337 , r4 = 5.822 , 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) = 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 = 2.524 , r2 = 2.839 , r3 = 3.470 , r4 = 3.786 , 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) = 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 = 1.843 , r2 = 2.074 , r3 = 2.534 , r4 = 2.765 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.775 , r2 = 3.122 , r3 = 3.816 , r4 = 4.163 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.878 , r2 = 3.237 , r3 = 3.957 , r4 = 4.316 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.098 , r2 = 3.485 , 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) = 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 = 2.730 , r2 = 3.072 , r3 = 3.754 , r4 = 4.096 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 4.103 , r2 = 4.616 , r3 = 5.642 , r4 = 6.155 , 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) = 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 = 2.472 , r2 = 2.781 , r3 = 3.399 , r4 = 3.708 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.801 , r2 = 2.026 , r3 = 2.476 , r4 = 2.701 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.886 , 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) = 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 = 2.473 , r2 = 2.782 , r3 = 3.400 , r4 = 3.709 , 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) = 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 = 2.128 , r2 = 2.394 , r3 = 2.926 , r4 = 3.192 , 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) = 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 = 2.725 , 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) = 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 = 3.169 , 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) = 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 = 3.393 , r2 = 3.817 , r3 = 4.665 , r4 = 5.089 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.066 , r2 = 4.574 , r3 = 5.591 , r4 = 6.099 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 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) = 20 , iat(2) = 20 , 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 = 1.999 , r2 = 2.249 , r3 = 2.749 , r4 = 2.999 , 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) = 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 = 2.754 , 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) = 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 = 3.277 , r2 = 3.686 , r3 = 4.506 , r4 = 4.915 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.089 , r2 = 3.475 , r3 = 4.247 , r4 = 4.633 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.023 , r2 = 3.401 , r3 = 4.157 , r4 = 4.535 , 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) = 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 = 1.865 , r2 = 2.098 , r3 = 2.564 , r4 = 2.797 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.133 , r2 = 3.525 , r3 = 4.308 , r4 = 4.700 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.495 , 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) = 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 = 2.766 , r2 = 3.111 , r3 = 3.803 , r4 = 4.148 , 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) = 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 = 3.125 , r2 = 3.515 , r3 = 4.297 , r4 = 4.687 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H5''1', atnam(2) = 'H8 ', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.128 , r2 = 3.519 , r3 = 4.301 , r4 = 4.692 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.294 , r2 = 3.705 , r3 = 4.529 , r4 = 4.940 , 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) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.220 , r2 = 3.623 , r3 = 4.428 , r4 = 4.830 , 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) = 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 = 2.842 , r2 = 3.198 , r3 = 3.908 , r4 = 4.264 , 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) = 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 = 2.852 , r2 = 3.209 , r3 = 3.921 , r4 = 4.278 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.941 , r2 = 4.433 , r3 = 5.418 , r4 = 5.911 , 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) = 14 , iat(2) = 14 , 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 = 3.857 , r2 = 4.339 , r3 = 5.303 , r4 = 5.785 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.616 , r2 = 2.943 , r3 = 3.597 , r4 = 3.924 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 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) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.070 , r2 = 3.454 , r3 = 4.222 , r4 = 4.606 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.165 , r2 = 3.560 , r3 = 4.352 , r4 = 4.747 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.050 , r2 = 3.431 , r3 = 4.193 , r4 = 4.574 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.987 , r2 = 4.485 , r3 = 5.482 , r4 = 5.980 , 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) = 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 = 1.827 , r2 = 2.056 , r3 = 2.512 , r4 = 2.741 , 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) = 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 = 3.550 , r2 = 3.993 , r3 = 4.881 , r4 = 5.324 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.517 , r2 = 2.831 , r3 = 3.461 , r4 = 3.775 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.012 , r2 = 3.389 , r3 = 4.141 , r4 = 4.518 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.891 , r2 = 3.253 , r3 = 3.975 , r4 = 4.337 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 4.100 , r2 = 4.612 , r3 = 5.637 , r4 = 6.150 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 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) = 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 = 2.884 , r2 = 3.244 , r3 = 3.966 , r4 = 4.326 , 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) = 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 = 1.918 , r2 = 2.158 , r3 = 2.638 , r4 = 2.878 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.100 , r2 = 3.487 , r3 = 4.262 , r4 = 4.650 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.821 , r2 = 4.299 , r3 = 5.254 , r4 = 5.732 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.750 , r2 = 3.094 , r3 = 3.782 , r4 = 4.126 , 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) = 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 = 1.772 , r2 = 1.993 , r3 = 2.436 , r4 = 2.658 , 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) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.078 , r2 = 3.463 , r3 = 4.232 , r4 = 4.617 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.947 , r2 = 3.316 , r3 = 4.052 , r4 = 4.421 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.185 , r2 = 3.583 , r3 = 4.379 , r4 = 4.777 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.514 , 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) = 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 = 3.100 , r2 = 3.487 , r3 = 4.262 , r4 = 4.650 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 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) = 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 = 3.107 , r2 = 3.496 , r3 = 4.272 , r4 = 4.661 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.223 , r2 = 2.501 , r3 = 3.057 , r4 = 3.335 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.697 , r2 = 1.909 , r3 = 2.333 , r4 = 2.545 , 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) = 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 = 1.830 , r2 = 2.058 , r3 = 2.516 , r4 = 2.744 , 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) = 24 , iat(2) = 24 , 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 = 3.006 , r2 = 3.382 , r3 = 4.134 , r4 = 4.510 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.841 , 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) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.128 , r2 = 3.519 , r3 = 4.301 , r4 = 4.692 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.406 , r2 = 3.831 , r3 = 4.683 , r4 = 5.108 , 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) = 15 , iat(2) = 15 , 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 = 2.219 , r2 = 2.497 , r3 = 3.051 , r4 = 3.329 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.154 , r2 = 2.424 , r3 = 2.962 , r4 = 3.232 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.714 , r2 = 3.054 , r3 = 3.732 , r4 = 4.072 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.005 , r2 = 2.255 , r3 = 2.757 , r4 = 3.007 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.906 , r2 = 3.269 , r3 = 3.995 , r4 = 4.358 , 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) = 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 = 2.551 , r2 = 2.870 , r3 = 3.508 , r4 = 3.827 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H3''' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.671 , r2 = 4.130 , r3 = 5.047 , r4 = 5.506 , 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) = 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 = 2.610 , r2 = 2.936 , r3 = 3.588 , r4 = 3.914 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.772 , r2 = 3.118 , r3 = 3.811 , r4 = 4.158 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.813 , r2 = 2.039 , r3 = 2.493 , r4 = 2.719 , 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) = 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 = 3.278 , r2 = 3.687 , r3 = 4.507 , r4 = 4.916 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.748 , r2 = 4.216 , r3 = 5.154 , r4 = 5.622 , 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) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.275 , r2 = 2.560 , r3 = 3.128 , r4 = 3.413 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.602 , r2 = 4.052 , r3 = 4.952 , r4 = 5.402 , 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) = 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 = 2.772 , r2 = 3.118 , r3 = 3.811 , r4 = 4.158 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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''1', 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) = 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 = 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) = 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 = 3.100 , r2 = 3.500 , r3 = 4.000 , r4 = 4.400 , 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) = 11 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.021 , r2 = 3.398 , r3 = 4.154 , r4 = 4.531 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.858 , r2 = 3.215 , r3 = 3.929 , r4 = 4.286 , 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) = 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 = 1.804 , r2 = 2.030 , r3 = 2.481 , r4 = 2.706 , 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) = 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 = 2.595 , 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) = 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 = 2.511 , r2 = 2.825 , r3 = 3.453 , r4 = 3.767 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.852 , r2 = 3.209 , r3 = 3.921 , r4 = 4.278 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.547 , r2 = 2.866 , r3 = 3.502 , r4 = 3.821 , 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) = 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 = 2.434 , r2 = 2.738 , r3 = 3.346 , r4 = 3.650 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.678 , r2 = 4.138 , r3 = 5.058 , r4 = 5.518 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.933 , r2 = 3.299 , r3 = 4.033 , r4 = 4.399 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.364 , r2 = 3.784 , r3 = 4.625 , r4 = 5.046 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.914 , r2 = 3.278 , r3 = 4.006 , r4 = 4.370 , 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) = 26 , iat(2) = 26 , 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 = 2.846 , r2 = 3.202 , r3 = 3.914 , r4 = 4.270 , 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) = 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 = 2.424 , r2 = 2.727 , r3 = 3.333 , r4 = 3.636 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.996 , r2 = 2.245 , r3 = 2.744 , r4 = 2.994 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.403 , r2 = 2.704 , r3 = 3.304 , r4 = 3.605 , 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) = 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 = 2.430 , 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) = 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 = 1.898 , 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) = 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 = 2.810 , r2 = 3.161 , r3 = 3.863 , r4 = 4.214 , 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) = 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 = 1.970 , r2 = 2.217 , r3 = 2.709 , r4 = 2.956 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.586 , r2 = 4.035 , r3 = 4.931 , r4 = 5.380 , 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) = 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 = 2.243 , 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) = 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 = 2.553 , r2 = 2.872 , r3 = 3.510 , r4 = 3.829 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.389 , r2 = 2.687 , r3 = 3.285 , r4 = 3.583 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.970 , r2 = 2.216 , r3 = 2.708 , r4 = 2.954 , 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) = 12 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H6 ' , 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) = 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 = 2.758 , r2 = 3.102 , r3 = 3.792 , r4 = 4.136 , 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) = 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 = 2.706 , r2 = 3.045 , r3 = 3.721 , r4 = 4.060 , 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) = 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 = 3.811 , r2 = 4.288 , r3 = 5.240 , r4 = 5.717 , 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) = 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 = 3.856 , r2 = 4.338 , r3 = 5.302 , r4 = 5.784 , 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) = 23 , iat(2) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5''1', atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.982 , r2 = 3.354 , r3 = 4.100 , r4 = 4.472 , 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) = 23 , iat(2) = 23 , 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 = 2.393 , r2 = 2.692 , r3 = 3.290 , r4 = 3.589 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.281 , r2 = 2.566 , r3 = 3.136 , r4 = 3.421 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H1''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.311 , r2 = 2.600 , r3 = 3.178 , r4 = 3.467 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.208 , r2 = 2.484 , r3 = 3.036 , r4 = 3.312 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.374 , r2 = 2.671 , r3 = 3.265 , r4 = 3.562 , 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) = 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 = 1.808 , r2 = 2.034 , r3 = 2.486 , r4 = 2.712 , 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) = 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 = 1.864 , r2 = 2.097 , r3 = 2.563 , r4 = 2.796 , 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) = 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 = 1.739 , 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) = 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 = 2.443 , r2 = 2.749 , r3 = 3.360 , 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) = 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 = 2.254 , r2 = 2.535 , r3 = 3.099 , r4 = 3.380 , 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) = 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 = 3.220 , r2 = 3.623 , r3 = 4.428 , r4 = 4.830 , 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) = 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 = 2.766 , r2 = 3.111 , r3 = 3.803 , r4 = 4.148 , 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) = 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 = 3.630 , r2 = 4.084 , r3 = 4.992 , r4 = 5.446 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.661 , r2 = 4.118 , r3 = 5.034 , r4 = 5.491 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.897 , 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) = 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 = 3.101 , r2 = 3.489 , r3 = 4.264 , r4 = 4.652 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.892 , r2 = 2.128 , r3 = 2.602 , r4 = 2.838 , 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) = 10 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.071 , r2 = 4.580 , r3 = 5.598 , r4 = 6.107 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.091 , r2 = 3.478 , r3 = 4.250 , r4 = 4.637 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 4.292 , r2 = 4.828 , r3 = 5.901 , r4 = 6.438 , 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) = 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 = 2.438 , 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) = 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) = 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 = 3.170 , r2 = 3.567 , r3 = 4.359 , r4 = 4.756 , 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) = 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 = 3.838 , r2 = 4.318 , r3 = 5.278 , r4 = 5.758 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.255 , r2 = 3.662 , r3 = 4.476 , r4 = 4.883 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.324 , r2 = 2.615 , r3 = 3.195 , r4 = 3.486 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.730 , r2 = 3.071 , r3 = 3.753 , r4 = 4.094 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.986 , r2 = 3.360 , r3 = 4.106 , r4 = 4.480 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.438 , 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) = 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 = 3.072 , r2 = 3.456 , r3 = 4.225 , r4 = 4.609 , 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) = 7 , 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 = 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) = 7 , 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 = 1.758 , r2 = 1.978 , r3 = 2.418 , r4 = 2.638 , 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) = 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 = 2.449 , r2 = 2.755 , r3 = 3.367 , r4 = 3.673 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.582 , r2 = 1.779 , r3 = 2.175 , r4 = 2.372 , 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) = 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 = 1.754 , r2 = 1.973 , r3 = 2.411 , r4 = 2.630 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.613 , r2 = 2.939 , r3 = 3.593 , r4 = 3.919 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.190 , 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) = 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 = 2.706 , r2 = 3.045 , r3 = 3.721 , r4 = 4.060 , 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) = 23 , iat(2) = 23 , 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 = 2.818 , r2 = 3.171 , r3 = 3.875 , r4 = 4.228 , 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) = 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 = 2.398 , r2 = 2.697 , r3 = 3.297 , r4 = 3.596 , 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) = 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 = 1.772 , r2 = 1.993 , r3 = 2.436 , r4 = 2.658 , 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) = 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 = 2.102 , r2 = 2.365 , r3 = 2.891 , r4 = 3.154 , 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) = 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 = 2.077 , r2 = 2.336 , r3 = 2.856 , r4 = 3.115 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.701 , r2 = 1.913 , r3 = 2.339 , r4 = 2.551 , 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) = 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 = 3.055 , r2 = 3.437 , r3 = 4.201 , r4 = 4.583 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.963 , r2 = 2.209 , r3 = 2.699 , r4 = 2.945 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.115 , r2 = 3.505 , r3 = 4.283 , r4 = 4.673 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.218 , 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) = 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 = 2.644 , 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) = 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 = 2.347 , r2 = 2.641 , r3 = 3.227 , r4 = 3.521 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.798 , r2 = 2.022 , r3 = 2.472 , r4 = 2.696 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.021 , r2 = 3.398 , r3 = 4.154 , r4 = 4.531 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.802 , r2 = 3.153 , r3 = 3.853 , r4 = 4.204 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.886 , 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) = 19 , iat(2) = 19 , 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 = 2.239 , r2 = 2.519 , r3 = 3.079 , r4 = 3.359 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 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) = 1 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.827 , r2 = 5.431 , r3 = 6.637 , r4 = 7.241 , 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) = 10 , iat(2) = 10 , 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 = 4.462 , r2 = 5.020 , r3 = 6.136 , r4 = 6.694 , 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) = 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 = 2.399 , r2 = 2.699 , r3 = 3.299 , r4 = 3.599 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.831 , r2 = 2.060 , r3 = 2.518 , r4 = 2.747 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H71 ' , 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) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H72 ' , 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) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H73 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.568 , r2 = 2.889 , r3 = 3.531 , r4 = 3.852 , 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) = 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 = 3.058 , r2 = 3.440 , r3 = 4.204 , r4 = 4.586 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.633 , 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) = 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 = 1.856 , r2 = 2.088 , r3 = 2.552 , r4 = 2.784 , 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) = 26 , iat(2) = 26 , 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 = 2.169 , r2 = 2.440 , r3 = 2.982 , r4 = 3.253 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.203 , r2 = 2.479 , r3 = 3.029 , r4 = 3.305 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.709 , r2 = 1.922 , r3 = 2.350 , r4 = 2.563 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.034 , r2 = 2.288 , r3 = 2.796 , r4 = 3.050 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.886 , r2 = 3.247 , r3 = 3.969 , r4 = 4.330 , 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) = 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 = 2.911 , r2 = 3.275 , r3 = 4.003 , r4 = 4.367 , 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) = 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 = 1.958 , r2 = 2.202 , r3 = 2.692 , r4 = 2.936 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.623 , r2 = 2.951 , r3 = 3.607 , r4 = 3.935 , 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) = 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 = 2.270 , 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) = 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 = 2.172 , 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) = 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 = 2.841 , r2 = 3.196 , r3 = 3.906 , r4 = 4.261 , 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) = 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 = 1.890 , r2 = 2.127 , r3 = 2.599 , r4 = 2.836 , 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) = 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 = 2.707 , r2 = 3.046 , r3 = 3.722 , r4 = 4.061 , 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) = 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 = 3.006 , r2 = 3.382 , r3 = 4.134 , r4 = 4.510 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.525 , 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) = 6 , iat(2) = 6 , 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 = 1.845 , r2 = 2.075 , r3 = 2.537 , r4 = 2.767 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 4.405 , r2 = 4.955 , r3 = 6.057 , r4 = 6.607 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.998 , r2 = 2.247 , r3 = 2.747 , r4 = 2.996 , 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) = 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 = 1.878 , r2 = 2.113 , r3 = 2.583 , r4 = 2.818 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.094 , r2 = 2.356 , r3 = 2.880 , r4 = 3.142 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.124 , 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) = 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 = 2.622 , r2 = 2.950 , r3 = 3.606 , r4 = 3.934 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 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) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''1', atnam(2) = 'H5 ', 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) = 2 , 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 = 2.646 , r2 = 2.977 , r3 = 3.639 , r4 = 3.969 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.701 , r2 = 1.913 , r3 = 2.339 , r4 = 2.551 , 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) = 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 = 2.296 , r2 = 2.583 , r3 = 3.157 , r4 = 3.444 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 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) = 12 , iat(2) = 12 , 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 = 4.501 , r2 = 5.064 , r3 = 6.189 , r4 = 6.752 , 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) = 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 = 4.577 , r2 = 5.150 , r3 = 6.294 , r4 = 6.866 , 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) = 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 = 2.770 , r2 = 3.117 , r3 = 3.809 , r4 = 4.156 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.989 , r2 = 3.362 , r3 = 4.110 , r4 = 4.483 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.766 , r2 = 4.236 , r3 = 5.178 , r4 = 5.648 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.015 , r2 = 3.392 , r3 = 4.146 , r4 = 4.523 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.109 , r2 = 2.372 , r3 = 2.900 , r4 = 3.163 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.443 , 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) = 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 = 2.936 , r2 = 3.303 , r3 = 4.037 , r4 = 4.404 , 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) = 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 = 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) = 9 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H71 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.016 , r2 = 3.393 , r3 = 4.147 , r4 = 4.524 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H72 ' , 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) = 9 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H73 ' , 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) = 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 = 2.284 , r2 = 2.569 , r3 = 3.141 , r4 = 3.426 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.937 , r2 = 3.304 , r3 = 4.038 , r4 = 4.405 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.967 , r2 = 3.338 , r3 = 4.080 , r4 = 4.451 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 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) = 21 , iat(2) = 21 , 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 = 4.764 , r2 = 5.359 , r3 = 6.550 , r4 = 7.146 , 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) = 28 , iat(2) = 28 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H8 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.334 , r2 = 4.876 , r3 = 5.960 , r4 = 6.502 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.198 , r2 = 2.473 , r3 = 3.023 , r4 = 3.298 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.350 , r2 = 2.643 , r3 = 3.231 , r4 = 3.524 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.067 , r2 = 3.451 , r3 = 4.217 , r4 = 4.601 , 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) = 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 = 1.899 , r2 = 2.137 , r3 = 2.611 , r4 = 2.849 , 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) = 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 = 3.050 , r2 = 3.431 , r3 = 4.193 , r4 = 4.574 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.472 , r2 = 3.906 , r3 = 4.774 , r4 = 5.208 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.070 , r2 = 3.453 , r3 = 4.221 , r4 = 4.604 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.014 , r2 = 2.265 , r3 = 2.769 , r4 = 3.020 , 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) = 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 = 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) = 6 , 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 = 4.633 , r2 = 5.212 , r3 = 6.370 , r4 = 6.949 , 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) = 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 = 2.866 , r2 = 3.225 , r3 = 3.941 , r4 = 4.300 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.059 , r2 = 3.442 , r3 = 4.206 , r4 = 4.589 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.916 , r2 = 3.280 , r3 = 4.010 , r4 = 4.374 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.178 , r2 = 3.575 , r3 = 4.369 , r4 = 4.766 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.090 , r2 = 2.351 , r3 = 2.873 , r4 = 3.134 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.287 , r2 = 2.573 , r3 = 3.145 , r4 = 3.431 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.872 , r2 = 3.231 , r3 = 3.949 , r4 = 4.308 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.696 , r2 = 4.158 , r3 = 5.082 , r4 = 5.544 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.240 , r2 = 3.645 , r3 = 4.455 , r4 = 4.860 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 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 = 3.622 , r2 = 4.074 , r3 = 4.980 , r4 = 5.432 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.214 , r2 = 3.616 , r3 = 4.420 , r4 = 4.822 , 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) = 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 = 2.690 , r2 = 3.026 , r3 = 3.698 , r4 = 4.034 , 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) = 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 = 2.102 , r2 = 2.365 , r3 = 2.891 , r4 = 3.154 , 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) = 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 = 2.443 , 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) = 26 , iat(2) = 26 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.458 , r2 = 2.765 , r3 = 3.379 , r4 = 3.686 , 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) = 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 = 2.571 , r2 = 2.893 , r3 = 3.535 , r4 = 3.857 , 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) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.264 , r2 = 2.547 , r3 = 3.113 , r4 = 3.396 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.092 , r2 = 2.353 , r3 = 2.877 , r4 = 3.138 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.094 , r2 = 2.356 , r3 = 2.880 , r4 = 3.142 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.230 , r2 = 2.508 , r3 = 3.066 , r4 = 3.344 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.235 , 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) = 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 = 2.249 , r2 = 2.530 , r3 = 3.092 , r4 = 3.373 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.226 , 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) = 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 = 2.210 , r2 = 2.487 , r3 = 3.039 , r4 = 3.316 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.757 , r2 = 3.101 , r3 = 3.791 , r4 = 4.135 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.292 , 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) = 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 = 2.200 , r2 = 2.475 , r3 = 3.025 , r4 = 3.300 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H4''', 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) = 1 , iat(2) = 1 , 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 = 2.117 , 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) = 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 = 2.382 , r2 = 2.679 , r3 = 3.275 , r4 = 3.572 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.750 , r2 = 3.094 , r3 = 3.782 , r4 = 4.126 , 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) = 19 , iat(2) = 19 , 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 = 2.450 , r2 = 2.757 , r3 = 3.369 , r4 = 3.676 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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''2', atnam(2) = 'H4''', 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) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''2', atnam(2) = 'H4''', 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) = 27 , iat(2) = 27 , 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 = 2.614 , 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) = 11 , iat(2) = 11 , 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 = 2.187 , r2 = 2.461 , r3 = 3.007 , r4 = 3.281 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.200 , r2 = 2.475 , r3 = 3.025 , r4 = 3.300 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H4''' , atnam(2) = 'H2''2', 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) = 'H3''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.192 , r2 = 2.466 , r3 = 3.014 , r4 = 3.288 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.418 , r2 = 2.720 , r3 = 3.324 , r4 = 3.626 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.075 , r2 = 2.335 , r3 = 2.853 , r4 = 3.113 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.887 , r2 = 3.248 , r3 = 3.970 , r4 = 4.331 , 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) = 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 = 2.652 , r2 = 2.984 , r3 = 3.647 , r4 = 3.978 , 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) = 3 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''2', atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.777 , r2 = 1.999 , r3 = 2.443 , r4 = 2.665 , 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) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H8 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.010 , r2 = 4.511 , r3 = 5.514 , r4 = 6.015 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.583 , 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) = 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 = 3.461 , r2 = 3.893 , r3 = 4.759 , r4 = 5.191 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.362 , r2 = 2.657 , r3 = 3.247 , r4 = 3.542 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.569 , r2 = 4.015 , r3 = 4.908 , r4 = 5.354 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.336 , r2 = 2.628 , r3 = 3.212 , r4 = 3.504 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.611 , r2 = 2.938 , r3 = 3.590 , r4 = 3.917 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.377 , r2 = 2.674 , r3 = 3.268 , r4 = 3.565 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.286 , 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) = 9 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''1', atnam(2) = 'H71 ', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.370 , r2 = 2.666 , r3 = 3.258 , r4 = 3.554 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''1', atnam(2) = 'H72 ', 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) = 9 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''1', atnam(2) = 'H73 ', 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) = 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 = 2.079 , r2 = 2.339 , r3 = 2.859 , r4 = 3.119 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.306 , r2 = 2.595 , r3 = 3.171 , r4 = 3.460 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.500 , 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) = 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 = 2.226 , 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) = 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 = 1.855 , r2 = 2.087 , r3 = 2.551 , r4 = 2.783 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.067 , r2 = 2.326 , r3 = 2.842 , r4 = 3.101 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.991 , 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) = 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 = 2.148 , r2 = 2.416 , r3 = 2.954 , r4 = 3.222 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.282 , 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) = 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 = 2.126 , r2 = 2.391 , r3 = 2.923 , r4 = 3.188 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.061 , r2 = 2.318 , r3 = 2.834 , r4 = 3.091 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.160 , r2 = 2.430 , r3 = 2.970 , r4 = 3.240 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.936 , r2 = 2.178 , r3 = 2.662 , r4 = 2.904 , 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) = 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 = 1.982 , r2 = 2.229 , r3 = 2.725 , r4 = 2.972 , 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) = 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 = 1.927 , r2 = 2.168 , r3 = 2.650 , r4 = 2.891 , 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) = 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 = 2.292 , 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) = 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 = 2.322 , r2 = 2.612 , r3 = 3.192 , r4 = 3.482 , 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) = 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 = 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) = 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 = 2.478 , 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) = 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 = 1.782 , r2 = 2.004 , r3 = 2.450 , r4 = 2.672 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.670 , r2 = 3.003 , r3 = 3.671 , r4 = 4.004 , 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) = 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 = 1.707 , r2 = 1.921 , r3 = 2.347 , r4 = 2.561 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.400 , r2 = 2.700 , 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) = 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 = 2.164 , r2 = 2.434 , r3 = 2.975 , r4 = 3.246 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.898 , 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) = 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 = 2.444 , r2 = 2.750 , r3 = 3.361 , r4 = 3.666 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.368 , r2 = 2.664 , r3 = 3.256 , r4 = 3.552 , 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) = 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 = 2.440 , 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) = 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 = 1.758 , r2 = 1.977 , r3 = 2.417 , r4 = 2.636 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.591 , r2 = 2.915 , r3 = 3.563 , r4 = 3.887 , 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) = 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 = 1.820 , r2 = 2.048 , r3 = 2.503 , r4 = 2.730 , 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) = 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 = 2.064 , r2 = 2.322 , r3 = 2.838 , r4 = 3.096 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.314 , r2 = 2.603 , r3 = 3.181 , r4 = 3.470 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 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) = 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 = 1.832 , r2 = 2.061 , r3 = 2.519 , r4 = 2.748 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.126 , r2 = 2.392 , r3 = 2.924 , r4 = 3.190 , 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) = 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 = 1.995 , r2 = 2.245 , r3 = 2.743 , r4 = 2.993 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.870 , r2 = 2.103 , r3 = 2.571 , r4 = 2.804 , 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) = 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 = 2.354 , r2 = 2.648 , r3 = 3.236 , r4 = 3.530 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.316 , r2 = 2.605 , r3 = 3.184 , r4 = 3.474 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 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) = 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 = 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) = 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 = 1.975 , r2 = 2.222 , r3 = 2.716 , r4 = 2.963 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.297 , r2 = 2.584 , r3 = 3.158 , r4 = 3.445 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.361 , r2 = 2.656 , r3 = 3.246 , r4 = 3.541 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.882 , r2 = 2.118 , r3 = 2.588 , r4 = 2.824 , 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) = 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 = 2.490 , 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) = 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 = 1.785 , r2 = 2.008 , r3 = 2.454 , r4 = 2.677 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.445 , r2 = 2.751 , r3 = 3.362 , 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) = 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 = 2.392 , r2 = 2.691 , r3 = 3.289 , r4 = 3.588 , 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) = 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 = 2.258 , r2 = 2.541 , r3 = 3.105 , r4 = 3.388 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.312 , r2 = 2.601 , r3 = 3.179 , r4 = 3.468 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.192 , r2 = 2.466 , r3 = 3.014 , r4 = 3.288 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.839 , 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) = 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 = 3.366 , r2 = 3.786 , r3 = 4.628 , r4 = 5.048 , 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) = 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 = 2.857 , 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) = 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 = 2.589 , r2 = 2.912 , r3 = 3.560 , r4 = 3.883 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.938 , r2 = 4.431 , r3 = 5.415 , r4 = 5.908 , 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) = 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 = 1.816 , 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) = 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 = 2.931 , r2 = 3.298 , r3 = 4.030 , r4 = 4.397 , 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) = 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 = 1.898 , r2 = 2.136 , r3 = 2.610 , r4 = 2.848 , 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) = 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 = 2.262 , 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) = 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 = 2.235 , 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) = 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 = 2.229 , r2 = 2.507 , r3 = 3.065 , r4 = 3.343 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.908 , r2 = 2.147 , r3 = 2.623 , r4 = 2.862 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.062 , r2 = 2.319 , r3 = 2.835 , r4 = 3.092 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.412 , 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) = 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 = 3.059 , r2 = 3.442 , r3 = 4.206 , r4 = 4.589 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.599 , r2 = 2.924 , r3 = 3.574 , r4 = 3.899 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.193 , r2 = 2.467 , r3 = 3.015 , r4 = 3.289 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.926 , r2 = 2.166 , r3 = 2.648 , r4 = 2.888 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.843 , r2 = 2.074 , r3 = 2.534 , r4 = 2.765 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H4''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.406 , r2 = 2.706 , r3 = 3.308 , r4 = 3.608 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H4''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.000 , r2 = 3.400 , r3 = 3.800 , r4 = 4.200 , 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) = 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 = 1.906 , r2 = 2.145 , r3 = 2.621 , r4 = 2.860 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.900 , r2 = 3.100 , r3 = 3.300 , 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) = 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 = 1.882 , r2 = 2.117 , r3 = 2.587 , r4 = 2.822 , 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) = 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 = 1.984 , r2 = 2.232 , r3 = 2.728 , r4 = 2.976 , 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) = 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 = 2.012 , 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) = 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 = 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) = 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 = 1.899 , r2 = 2.137 , r3 = 2.611 , r4 = 2.849 , 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) = 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 = 2.641 , 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) = 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 = 2.084 , 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) = 26 , 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 = 2.272 , r2 = 2.556 , r3 = 3.124 , r4 = 3.408 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.202 , r2 = 2.477 , r3 = 3.027 , r4 = 3.302 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.100 , r2 = 2.362 , r3 = 2.888 , r4 = 3.150 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.197 , r2 = 2.472 , r3 = 3.021 , r4 = 3.296 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H2''1', atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.840 , r2 = 2.070 , r3 = 2.530 , r4 = 2.760 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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''1', atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.457 , r2 = 3.889 , r3 = 4.753 , r4 = 5.185 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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''1', atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.249 , r2 = 3.655 , r3 = 4.467 , r4 = 4.873 , 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) = 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 = 3.200 , r2 = 3.400 , r3 = 3.800 , r4 = 4.000 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.882 , r2 = 4.367 , r3 = 5.337 , r4 = 5.822 , 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) = 27 , iat(2) = 27 , 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 = 2.886 , r2 = 3.247 , r3 = 3.969 , r4 = 4.330 , 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) = 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 = 2.809 , r2 = 3.160 , r3 = 3.862 , r4 = 4.213 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H4''' , atnam(2) = 'H2''1', 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) = 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 = 3.419 , r2 = 3.847 , r3 = 4.701 , r4 = 5.129 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.716 , r2 = 3.056 , r3 = 3.734 , r4 = 4.074 , 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) = 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 = 2.542 , 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) = 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 = 2.654 , r2 = 2.985 , r3 = 3.649 , r4 = 3.980 , 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) = 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 = 2.550 , r2 = 2.869 , r3 = 3.507 , r4 = 3.826 , 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) = 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 = 2.854 , r2 = 3.211 , r3 = 3.925 , r4 = 4.282 , 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) = 5 , iat(2) = 5 , 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 = 3.355 , r2 = 3.775 , r3 = 4.613 , r4 = 5.033 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H4''' , atnam(2) = 'H2''1', 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) = 10 , iat(2) = 10 , 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 = 2.636 , 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) = 21 , iat(2) = 21 , 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 = 2.250 , r2 = 2.532 , r3 = 3.094 , r4 = 3.376 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H4''' , atnam(2) = 'H2''1', 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) = 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 = 3.200 , r2 = 3.600 , r3 = 4.000 , r4 = 4.400 , 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) = 16 , iat(2) = 16 , 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 = 2.335 , r2 = 2.627 , r3 = 3.211 , r4 = 3.503 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H4''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.027 , r2 = 3.405 , r3 = 4.162 , r4 = 4.540 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.756 , r2 = 3.100 , r3 = 3.789 , r4 = 4.134 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H71 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.010 , r2 = 4.511 , r3 = 5.513 , r4 = 6.014 , 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) = 11 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H72 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.881 , r2 = 4.366 , r3 = 5.336 , r4 = 5.821 , 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) = 11 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H73 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.022 , r2 = 4.525 , r3 = 5.531 , r4 = 6.034 , 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) = 9 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H71 ' , 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) = 9 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H72 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.307 , r2 = 3.721 , r3 = 4.547 , r4 = 4.961 , 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) = 9 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H73 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.270 , r2 = 3.678 , r3 = 4.496 , r4 = 4.904 , 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) = 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 = 2.822 , r2 = 3.175 , r3 = 3.880 , r4 = 4.233 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.161 , r2 = 2.432 , r3 = 2.972 , r4 = 3.242 , 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) = 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 = 2.825 , r2 = 3.178 , r3 = 3.884 , r4 = 4.237 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.886 , r2 = 4.372 , r3 = 5.343 , r4 = 5.829 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 4.202 , r2 = 4.727 , r3 = 5.778 , r4 = 6.303 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.929 , r2 = 4.420 , r3 = 5.403 , r4 = 5.894 , 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) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 5.753 , r2 = 6.473 , r3 = 7.911 , r4 = 8.630 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.134 , r2 = 3.526 , r3 = 4.310 , r4 = 4.702 , 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) = 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 = 2.011 , r2 = 2.262 , r3 = 2.765 , r4 = 3.016 , 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) = 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 = 2.604 , 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) = 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 = 2.615 , r2 = 2.942 , 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) = 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 = 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) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.964 , r2 = 4.459 , r3 = 5.450 , r4 = 5.945 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.933 , r2 = 5.550 , r3 = 6.783 , r4 = 7.399 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.832 , r2 = 3.186 , r3 = 3.894 , r4 = 4.248 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.105 , r2 = 2.368 , r3 = 2.895 , r4 = 3.158 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.863 , r2 = 3.221 , r3 = 3.936 , r4 = 4.294 , 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) = 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 = 4.519 , r2 = 5.084 , r3 = 6.214 , r4 = 6.779 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 4.000 , r2 = 4.500 , r3 = 5.500 , r4 = 6.000 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.704 , r2 = 3.042 , r3 = 3.718 , r4 = 4.056 , 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) = 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 = 2.162 , r2 = 2.432 , r3 = 2.972 , r4 = 3.242 , 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) = 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 = 2.501 , r2 = 2.814 , r3 = 3.439 , r4 = 3.751 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.270 , 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) = 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 = 3.058 , r2 = 3.440 , r3 = 4.204 , r4 = 4.586 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 5.706 , r2 = 6.419 , r3 = 7.845 , r4 = 8.559 , 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) = 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 = 2.591 , 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) = 26 , iat(2) = 26 , 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 = 4.686 , r2 = 5.272 , r3 = 6.443 , r4 = 7.029 , 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) = 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 = 2.510 , r2 = 2.823 , r3 = 3.451 , r4 = 3.765 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.665 , r2 = 2.998 , 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) = 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 = 4.595 , r2 = 5.169 , r3 = 6.318 , r4 = 6.892 , 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) = 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 = 3.128 , r2 = 3.520 , r3 = 4.302 , r4 = 4.693 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 28 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'N3 ' , atnam(2) = 'H1 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 27 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'N3 ' , atnam(2) = 'H1 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'N1 ' , atnam(2) = 'H3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 25 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'N3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 24 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'N3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 23 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'N1 ' , atnam(2) = 'H3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'N3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'N1 ' , atnam(2) = 'H3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'N1 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'N1 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'N3 ' , atnam(2) = 'H1 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'N3 ' , atnam(2) = 'H1 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'N1 ' , atnam(2) = 'H3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'N3 ' , atnam(2) = 'H1 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 2.128 , r4 = 2.356 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 28 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'O1P ' , atnam(2) = 'H3T ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 9.000 , r2 = 11.000 , r3 = 15.000 , r4 = 17.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'O1P ' , atnam(2) = 'H3T ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 9.000 , r2 = 11.000 , r3 = 15.000 , r4 = 17.000 , rk2 = 25.00 , rk3 = 25.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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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