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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9747 |
1onm   |
5714 | cing | 1-original | 2 | AMBER | distance | NOE | simple |
&rst iat(1) = 12 , iat(2) = 13 , 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 = 4.053 , r2 = 4.560 , r3 = 5.573 , r4 = 6.080 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 14 , 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 = 3.904 , r2 = 4.392 , r3 = 5.368 , r4 = 5.856 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H8 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.313 , r2 = 4.852 , r3 = 5.930 , r4 = 6.469 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H8 ' , atnam(2) = 'H8 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.543 , r2 = 3.986 , r3 = 4.872 , r4 = 5.315 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , 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 = 3.929 , r2 = 4.420 , r3 = 5.402 , r4 = 5.893 , 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) = 20 , iat(2) = 21 , 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 = 3.974 , r2 = 4.471 , r3 = 5.465 , r4 = 5.961 , 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) = 1 , iat(2) = 2 , 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 = 3.485 , r2 = 3.920 , r3 = 4.791 , r4 = 5.227 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H8 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.918 , r2 = 4.407 , r3 = 5.387 , r4 = 5.876 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 11 , 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 = 3.969 , r2 = 4.465 , r3 = 5.457 , r4 = 5.953 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 13 , 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 = 3.625 , r2 = 4.078 , r3 = 4.984 , r4 = 5.437 , 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) = 21 , iat(2) = 22 , 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 = 3.700 , r2 = 4.000 , r3 = 5.000 , r4 = 5.500 , 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) = 9 , iat(2) = 8 , 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 = 4.300 , r2 = 4.500 , r3 = 5.500 , r4 = 5.800 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.885 , r2 = 4.370 , r3 = 5.342 , r4 = 5.827 , 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) = 17 , iat(2) = 16 , 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 = 4.354 , r2 = 4.899 , r3 = 5.987 , r4 = 6.531 , 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) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.466 , r2 = 2.775 , r3 = 3.391 , r4 = 3.700 , 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) = 12 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.991 , r2 = 3.365 , r3 = 4.113 , r4 = 4.487 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 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 = 3.772 , r2 = 4.244 , r3 = 5.187 , r4 = 5.658 , 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) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.216 , r2 = 3.618 , r3 = 4.422 , r4 = 4.824 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , 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 = 4.200 , r2 = 4.500 , r3 = 5.500 , r4 = 5.800 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.796 , r2 = 3.145 , r3 = 3.844 , r4 = 4.194 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 14 , 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 = 2.703 , r2 = 3.041 , r3 = 3.717 , r4 = 4.055 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H8 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.923 , r2 = 3.289 , r3 = 4.019 , r4 = 4.385 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.157 , r2 = 3.551 , r3 = 4.341 , r4 = 4.735 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.299 , r2 = 3.712 , r3 = 4.536 , r4 = 4.949 , 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) = 15 , iat(2) = 14 , 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 = 4.200 , r2 = 4.500 , r3 = 5.500 , r4 = 5.800 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H5''2', 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) = 5 , iat(2) = 4 , 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 = 4.210 , r2 = 4.561 , r3 = 5.163 , r4 = 5.414 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.428 , r2 = 3.856 , r3 = 4.714 , r4 = 5.142 , 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) = 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 = 2.458 , 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) = 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 = 4.468 , r2 = 5.027 , r3 = 6.143 , r4 = 6.702 , 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) = 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 = 3.455 , r2 = 3.887 , r3 = 4.751 , r4 = 5.183 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 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 = 4.200 , r2 = 4.500 , r3 = 5.500 , r4 = 5.800 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.699 , r2 = 3.037 , r3 = 3.711 , r4 = 4.049 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.783 , r2 = 3.131 , r3 = 3.827 , r4 = 4.175 , 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) = 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 = 3.842 , r2 = 4.323 , r3 = 5.283 , r4 = 5.764 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H3''', 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) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.200 , r2 = 4.500 , r3 = 5.500 , r4 = 5.800 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.415 , r2 = 4.967 , r3 = 6.071 , r4 = 6.623 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 19 , 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 = 2.699 , r2 = 3.036 , r3 = 3.711 , r4 = 4.048 , 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) = 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 = 2.130 , r2 = 2.397 , r3 = 2.929 , r4 = 3.196 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.303 , r2 = 2.591 , r3 = 3.167 , r4 = 3.455 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.685 , r2 = 3.021 , r3 = 3.692 , r4 = 4.028 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.203 , r2 = 3.554 , r3 = 4.554 , r4 = 4.805 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.905 , r2 = 4.393 , r3 = 5.369 , r4 = 5.857 , 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) = 12 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.597 , r2 = 4.046 , r3 = 4.946 , r4 = 5.395 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.040 , r2 = 3.420 , r3 = 4.180 , r4 = 4.560 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.909 , r2 = 3.272 , r3 = 4.000 , r4 = 4.363 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.184 , r2 = 3.582 , r3 = 4.378 , r4 = 4.776 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.764 , r2 = 3.109 , r3 = 3.800 , r4 = 4.146 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.390 , r2 = 3.814 , r3 = 4.662 , r4 = 5.086 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.115 , r2 = 4.630 , r3 = 5.659 , r4 = 6.173 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.426 , r2 = 3.855 , r3 = 4.711 , r4 = 5.140 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 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) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.011 , r2 = 3.388 , r3 = 4.140 , r4 = 4.517 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , 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 = 3.900 , r2 = 4.200 , r3 = 5.000 , r4 = 5.400 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.000 , r2 = 4.300 , r3 = 5.300 , r4 = 5.700 , 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) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 5.132 , r2 = 5.773 , r3 = 7.056 , r4 = 7.698 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 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 = 2.820 , r2 = 3.173 , r3 = 3.878 , r4 = 4.230 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , 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 = 3.015 , 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) = 10 , iat(2) = 9 , 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 = 2.789 , r2 = 3.137 , r3 = 3.835 , r4 = 4.183 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , 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 = 3.693 , r2 = 4.154 , r3 = 5.078 , r4 = 5.539 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.200 , 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) = 10 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.700 , r2 = 4.000 , r3 = 5.000 , r4 = 5.300 , 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) = 10 , iat(2) = 10 , 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 = 2.720 , r2 = 3.060 , r3 = 3.740 , r4 = 4.080 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.000 , r2 = 3.300 , r3 = 3.900 , 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) = 20 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.073 , r2 = 3.457 , 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) = 14 , iat(2) = 14 , 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 = 2.682 , r2 = 3.018 , r3 = 3.688 , r4 = 4.024 , 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) = 14 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.650 , r2 = 2.981 , r3 = 3.643 , r4 = 3.974 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , 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 = 2.854 , 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) = 14 , 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 = 3.798 , r2 = 4.000 , r3 = 5.000 , r4 = 5.300 , 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) = 14 , iat(2) = 14 , 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 = 3.163 , r2 = 3.559 , r3 = 4.349 , r4 = 4.745 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 8 , 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 = 2.042 , r2 = 2.298 , r3 = 2.808 , r4 = 3.064 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.172 , r2 = 3.569 , r3 = 4.361 , r4 = 4.758 , 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) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.512 , r2 = 3.951 , r3 = 4.829 , r4 = 5.268 , 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) = 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 = 3.254 , r2 = 3.661 , r3 = 4.474 , r4 = 4.881 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.614 , 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) = 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 = 3.165 , r2 = 3.561 , r3 = 4.352 , r4 = 4.748 , 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) = 17 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.378 , r2 = 4.925 , r3 = 6.019 , r4 = 6.566 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.838 , r2 = 3.193 , r3 = 3.903 , r4 = 4.258 , 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) = 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 = 2.174 , r2 = 2.445 , r3 = 2.989 , r4 = 3.260 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.070 , r2 = 4.578 , r3 = 5.596 , r4 = 6.104 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.300 , 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) = 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 = 2.138 , r2 = 2.405 , r3 = 2.939 , r4 = 3.206 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.170 , r2 = 4.692 , r3 = 5.734 , r4 = 6.256 , 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) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.644 , r2 = 4.099 , r3 = 5.010 , r4 = 5.466 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.038 , r2 = 3.417 , r3 = 4.177 , r4 = 4.556 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''2', atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.287 , r2 = 3.511 , r3 = 4.107 , r4 = 4.481 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.893 , r2 = 3.254 , r3 = 3.978 , r4 = 4.339 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.332 , r2 = 2.623 , r3 = 3.206 , r4 = 3.498 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.200 , r2 = 4.500 , r3 = 5.500 , r4 = 5.800 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.518 , r2 = 2.832 , r3 = 3.462 , r4 = 3.776 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.855 , r2 = 3.212 , r3 = 3.926 , r4 = 4.283 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 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 = 3.043 , r2 = 3.424 , r3 = 4.184 , r4 = 4.565 , 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) = 12 , 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 = 3.900 , r2 = 4.200 , r3 = 4.800 , r4 = 5.200 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 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 = 3.100 , r2 = 3.400 , r3 = 4.000 , 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) = 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 = 2.171 , r2 = 2.443 , r3 = 2.985 , r4 = 3.257 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.556 , r2 = 2.875 , r3 = 3.514 , r4 = 3.834 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H8 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.783 , r2 = 3.131 , r3 = 3.827 , r4 = 4.175 , 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) = 21 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.891 , 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) = 21 , 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 = 3.494 , r2 = 3.930 , r3 = 4.804 , r4 = 5.240 , 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) = 21 , iat(2) = 21 , 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 = 3.042 , r2 = 3.423 , r3 = 4.183 , r4 = 4.564 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , 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 = 4.200 , r2 = 4.500 , r3 = 5.500 , r4 = 5.800 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.358 , r2 = 3.777 , r3 = 4.617 , r4 = 5.036 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.456 , r2 = 3.888 , r3 = 4.752 , r4 = 5.184 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.349 , r2 = 3.767 , r3 = 4.605 , r4 = 5.023 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.023 , 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) = 3 , 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 = 2.300 , r2 = 2.588 , r3 = 3.162 , r4 = 3.450 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.394 , r2 = 2.694 , r3 = 3.292 , r4 = 3.592 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , 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 = 2.466 , r2 = 2.774 , r3 = 3.390 , r4 = 3.698 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 3 , 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 = 3.200 , r2 = 3.500 , r3 = 4.500 , r4 = 4.800 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H6 ' , atnam(2) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.726 , r2 = 3.066 , r3 = 3.748 , r4 = 4.088 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.200 , r2 = 3.400 , r3 = 3.800 , r4 = 4.200 , 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) = 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 = 3.086 , r2 = 3.472 , r3 = 4.244 , r4 = 4.630 , 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) = 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 = 3.200 , r2 = 3.400 , r3 = 4.200 , r4 = 4.500 , 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) = 4 , iat(2) = 3 , 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 = 2.250 , r2 = 2.531 , r3 = 3.093 , r4 = 3.374 , 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) = 13 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.526 , r2 = 2.842 , r3 = 3.474 , r4 = 3.790 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , 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 = 2.627 , r2 = 2.956 , r3 = 3.612 , r4 = 3.941 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , 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 = 1.898 , 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) = 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 = 2.455 , r2 = 2.762 , r3 = 3.376 , r4 = 3.683 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.800 , r2 = 2.200 , r3 = 2.800 , r4 = 3.031 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.300 , 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) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.200 , r2 = 3.500 , r3 = 4.100 , 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) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.860 , r2 = 4.342 , r3 = 5.307 , r4 = 5.790 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 4 , 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 = 2.342 , r2 = 2.634 , r3 = 3.220 , r4 = 3.513 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.200 , r2 = 3.500 , r3 = 4.200 , r4 = 4.500 , 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) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.463 , r2 = 2.771 , r3 = 3.387 , r4 = 3.695 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 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 = 4.200 , r2 = 4.467 , r3 = 4.815 , r4 = 5.389 , 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) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.200 , r2 = 3.500 , r3 = 4.000 , 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) = 22 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.435 , r2 = 2.740 , r3 = 3.348 , r4 = 3.653 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.454 , r2 = 2.761 , r3 = 3.375 , r4 = 3.682 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.200 , 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) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.670 , r2 = 3.004 , r3 = 3.672 , r4 = 4.006 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 7 , 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 = 2.574 , r2 = 2.895 , r3 = 3.539 , r4 = 3.860 , 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) = 8 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.653 , r2 = 2.984 , r3 = 3.648 , r4 = 3.979 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 19 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.494 , r2 = 3.931 , r3 = 4.805 , r4 = 5.242 , 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) = 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 = 2.835 , r2 = 3.190 , r3 = 3.898 , r4 = 4.253 , 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) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.809 , 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) = 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 = 2.504 , r2 = 2.817 , r3 = 3.443 , r4 = 3.756 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.226 , r2 = 3.629 , r3 = 4.435 , r4 = 4.838 , 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) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.033 , r2 = 2.287 , r3 = 2.795 , r4 = 3.049 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.806 , r2 = 4.282 , r3 = 5.234 , r4 = 5.710 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 5.767 , r2 = 6.488 , r3 = 7.930 , r4 = 8.651 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.334 , r2 = 3.751 , r3 = 4.585 , r4 = 5.002 , 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) = 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 = 2.348 , r2 = 2.566 , r3 = 3.703 , r4 = 4.021 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.976 , 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) = 20 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.100 , 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) = 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 = 1.974 , r2 = 2.220 , r3 = 2.714 , r4 = 2.960 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 1 , 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 = 2.414 , r2 = 2.716 , r3 = 3.320 , r4 = 3.622 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 10 , 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 = 3.000 , r2 = 3.301 , r3 = 3.900 , 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) = 10 , iat(2) = 9 , 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 = 2.206 , r2 = 2.482 , r3 = 3.034 , r4 = 3.310 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H8 ' , 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) = 14 , iat(2) = 14 , 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 = 1.670 , r2 = 1.878 , r3 = 2.296 , r4 = 2.504 , 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) = 14 , 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 = 2.189 , r2 = 2.462 , r3 = 3.010 , r4 = 3.283 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , 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 = 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) = 17 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.008 , r2 = 3.384 , r3 = 4.136 , r4 = 4.512 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.000 , r2 = 2.300 , r3 = 2.900 , r4 = 3.200 , 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) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.718 , r2 = 1.933 , r3 = 2.363 , r4 = 2.578 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.024 , r2 = 2.277 , r3 = 2.783 , r4 = 3.036 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , 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 = 3.200 , r2 = 3.500 , r3 = 4.300 , r4 = 4.600 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 21 , 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 = 1.754 , r2 = 1.974 , r3 = 2.412 , r4 = 2.632 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.930 , r2 = 2.171 , r3 = 2.653 , r4 = 2.894 , 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) = 'H6 ' , 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) = 4 , iat(2) = 3 , 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 = 2.084 , 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) = 4 , iat(2) = 4 , 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 = 2.640 , r2 = 2.970 , r3 = 3.630 , r4 = 3.960 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 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 = 1.877 , r2 = 2.111 , r3 = 2.581 , r4 = 2.815 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 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 = 3.300 , r2 = 3.600 , r3 = 4.200 , r4 = 4.500 , 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) = 4 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.300 , r2 = 3.500 , r3 = 4.200 , r4 = 4.500 , 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) = 13 , 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 = 3.300 , r2 = 3.700 , r3 = 4.300 , r4 = 4.600 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , 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 = 1.695 , r2 = 1.907 , r3 = 2.331 , r4 = 2.543 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.405 , r2 = 2.705 , r3 = 3.307 , r4 = 3.607 , 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) = 13 , 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 = 2.138 , r2 = 2.405 , r3 = 2.939 , r4 = 3.206 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.141 , r2 = 2.408 , r3 = 2.944 , r4 = 3.211 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 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 = 2.390 , r2 = 2.688 , r3 = 3.286 , r4 = 3.584 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.280 , r2 = 2.565 , r3 = 3.135 , r4 = 3.420 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.994 , r2 = 2.244 , r3 = 2.742 , r4 = 2.992 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.335 , 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) = 8 , iat(2) = 7 , 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 = 1.938 , r2 = 2.181 , r3 = 2.665 , r4 = 2.908 , 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) = 8 , iat(2) = 7 , 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 = 2.938 , r2 = 3.305 , r3 = 4.039 , r4 = 4.406 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , 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 = 3.300 , r2 = 3.600 , r3 = 4.200 , r4 = 4.590 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H6 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.773 , r2 = 1.994 , r3 = 2.438 , r4 = 2.659 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.156 , r2 = 2.425 , r3 = 2.964 , r4 = 3.234 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 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 = 2.421 , r2 = 2.723 , r3 = 3.329 , r4 = 3.631 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 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 = 2.042 , r2 = 2.298 , r3 = 2.808 , r4 = 3.064 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.655 , r2 = 2.987 , r3 = 3.651 , r4 = 3.983 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.879 , r2 = 3.239 , r3 = 3.959 , r4 = 4.319 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 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) = 15 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.097 , r2 = 4.609 , r3 = 5.634 , r4 = 6.146 , 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) = 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 = 2.317 , r2 = 2.606 , r3 = 3.186 , r4 = 3.475 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 15 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.817 , r2 = 3.169 , r3 = 3.873 , r4 = 4.225 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.635 , r2 = 2.965 , r3 = 3.623 , r4 = 3.953 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 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 = 2.700 , r2 = 3.000 , r3 = 3.700 , 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) = 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 = 2.570 , r2 = 2.892 , r3 = 3.534 , r4 = 3.856 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.102 , r2 = 4.615 , r3 = 5.640 , r4 = 6.153 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5''1', 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) = 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 = 2.197 , r2 = 2.471 , r3 = 3.021 , r4 = 3.295 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.090 , r2 = 3.476 , r3 = 4.248 , r4 = 4.634 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.200 , r2 = 3.500 , r3 = 4.000 , 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) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.868 , r2 = 3.227 , r3 = 3.944 , r4 = 4.302 , 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) = 21 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.200 , r2 = 4.500 , r3 = 5.500 , r4 = 5.800 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.200 , r2 = 3.500 , r3 = 4.000 , 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) = 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 = 2.718 , r2 = 3.058 , r3 = 3.738 , r4 = 4.078 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , 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 = 3.561 , r2 = 4.007 , r3 = 4.897 , r4 = 5.342 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.301 , r2 = 2.588 , r3 = 3.164 , r4 = 3.451 , 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) = 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 = 4.200 , r2 = 4.500 , r3 = 5.500 , r4 = 5.800 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 3.234 , r2 = 3.638 , r3 = 4.446 , r4 = 4.850 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.565 , r2 = 4.010 , r3 = 4.902 , r4 = 5.347 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.404 , r2 = 2.705 , r3 = 3.306 , r4 = 3.606 , 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) = 18 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.906 , r2 = 3.269 , r3 = 3.996 , r4 = 4.359 , 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) = 17 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.650 , r2 = 4.106 , r3 = 5.019 , r4 = 5.475 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 17 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.067 , r2 = 4.576 , r3 = 5.592 , r4 = 6.101 , 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) = 13 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.200 , r2 = 4.500 , r3 = 5.500 , r4 = 5.800 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.333 , r2 = 4.875 , r3 = 5.958 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.841 , 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) = 13 , 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 = 3.602 , r2 = 4.053 , r3 = 4.953 , r4 = 5.404 , 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) = 16 , iat(2) = 15 , 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 = 3.711 , r2 = 4.175 , r3 = 5.103 , r4 = 5.567 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H5 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.383 , r2 = 4.931 , r3 = 6.027 , r4 = 6.575 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 12 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.401 , r2 = 3.826 , r3 = 4.676 , r4 = 5.101 , 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) = 12 , iat(2) = 13 , 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 = 3.080 , r2 = 3.466 , r3 = 4.236 , r4 = 4.621 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H1''' , atnam(2) = 'H5 ' , 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) = 15 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.700 , r2 = 4.000 , r3 = 5.000 , r4 = 5.500 , 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) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.337 , r2 = 4.879 , r3 = 5.963 , r4 = 6.505 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H1''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.188 , r2 = 3.586 , r3 = 4.384 , r4 = 4.782 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.337 , r2 = 4.879 , r3 = 5.963 , r4 = 6.505 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.714 , r2 = 3.053 , r3 = 3.731 , r4 = 4.070 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 9 , 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 = 3.400 , r2 = 3.700 , r3 = 4.500 , r4 = 4.800 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.797 , r2 = 3.146 , r3 = 3.846 , r4 = 4.195 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.532 , r2 = 3.974 , r3 = 4.857 , r4 = 5.298 , 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) = 16 , iat(2) = 16 , 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 = 4.200 , r2 = 4.500 , r3 = 5.500 , r4 = 5.800 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.668 , r2 = 1.877 , r3 = 2.293 , r4 = 2.502 , 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) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.382 , 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) = 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 = 1.791 , r2 = 2.015 , r3 = 2.463 , r4 = 2.687 , 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) = 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 = 1.813 , 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) = 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 = 1.906 , r2 = 2.144 , r3 = 2.620 , r4 = 2.858 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.840 , 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) = 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 = 1.694 , r2 = 1.906 , r3 = 2.330 , r4 = 2.542 , 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) = 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 = 1.655 , r2 = 1.862 , r3 = 2.276 , r4 = 2.483 , 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) = 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 = 1.974 , r2 = 2.221 , r3 = 2.715 , r4 = 2.962 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 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 = 1.844 , r2 = 2.075 , r3 = 2.536 , r4 = 2.766 , 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) = 4 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.753 , r2 = 3.097 , r3 = 3.785 , r4 = 4.129 , 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) = 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 = 1.913 , r2 = 2.152 , r3 = 2.630 , r4 = 2.869 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.224 , r2 = 2.502 , r3 = 3.058 , r4 = 3.336 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 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 = 1.742 , r2 = 1.959 , r3 = 2.395 , r4 = 2.612 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.038 , r2 = 2.292 , r3 = 2.802 , r4 = 3.056 , 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) = 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 = 2.392 , 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) = 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 = 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) = 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 = 2.200 , r2 = 2.400 , r3 = 2.900 , r4 = 3.100 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 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 = 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) = 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 = 2.162 , r2 = 2.433 , r3 = 2.973 , r4 = 3.244 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 6 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.174 , r2 = 2.446 , r3 = 2.990 , r4 = 3.262 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 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 = 1.834 , r2 = 2.064 , r3 = 2.522 , r4 = 2.752 , 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) = 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 = 2.086 , r2 = 2.346 , r3 = 2.868 , r4 = 3.128 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''2', atnam(2) = 'H5 ', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.426 , r2 = 2.729 , r3 = 3.335 , r4 = 3.638 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 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 = 2.176 , r2 = 2.448 , r3 = 2.992 , r4 = 3.264 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 5 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.052 , r2 = 2.309 , r3 = 2.822 , r4 = 3.078 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 9 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.777 , 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) = 9 , iat(2) = 8 , 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 = 2.200 , r2 = 2.500 , r3 = 3.500 , r4 = 3.800 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.965 , r2 = 2.210 , r3 = 2.702 , r4 = 2.947 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 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 = 2.475 , r2 = 2.785 , r3 = 3.403 , r4 = 3.713 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 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 = 1.922 , r2 = 2.163 , r3 = 2.643 , r4 = 2.884 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.050 , r2 = 2.307 , r3 = 2.819 , r4 = 3.076 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.101 , r2 = 2.363 , r3 = 2.889 , r4 = 3.151 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 1.994 , r2 = 2.243 , r3 = 2.741 , r4 = 2.990 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , 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 = 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) = 13 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.953 , r2 = 3.322 , r3 = 4.060 , r4 = 4.429 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 1 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.249 , 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) = 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 = 2.584 , r2 = 2.907 , r3 = 3.553 , r4 = 3.876 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 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) = 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 = 1.852 , r2 = 2.084 , r3 = 2.546 , r4 = 2.778 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.352 , r2 = 2.646 , r3 = 3.234 , r4 = 3.528 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.520 , r2 = 2.835 , r3 = 3.465 , r4 = 3.780 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , 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 = 2.888 , r2 = 3.249 , r3 = 3.971 , r4 = 4.332 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H5 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.635 , r2 = 2.965 , r3 = 3.623 , r4 = 3.953 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 16 , 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 = 4.406 , r2 = 4.957 , r3 = 6.059 , r4 = 6.609 , 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) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.954 , r2 = 3.324 , r3 = 4.062 , r4 = 4.432 , 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) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.418 , r2 = 3.845 , r3 = 4.700 , r4 = 5.127 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.487 , r2 = 2.798 , r3 = 3.420 , r4 = 3.731 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.518 , r2 = 2.833 , r3 = 3.463 , r4 = 3.778 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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 = 2.314 , 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) = 20 , iat(2) = 21 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''2', atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.074 , r2 = 3.459 , r3 = 4.227 , r4 = 4.611 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H2''2', atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.400 , r2 = 3.700 , r3 = 4.700 , r4 = 5.000 , 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) = 7 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''2', atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.200 , r2 = 3.500 , r3 = 5.000 , r4 = 5.500 , 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) = 12 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''2', atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.562 , r2 = 2.883 , r3 = 3.523 , r4 = 3.844 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'C7 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.308 , r2 = 3.721 , r3 = 4.548 , 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) = 3 , iat(2) = 3 , 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 = 4.242 , r2 = 4.772 , r3 = 5.832 , r4 = 6.362 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'C7 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.865 , r2 = 3.223 , r3 = 3.940 , r4 = 4.298 , 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) = 3 , iat(2) = 3 , 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 = 5.282 , r2 = 5.942 , r3 = 7.262 , r4 = 7.923 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 2 , 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 = 3.831 , r2 = 4.310 , r3 = 5.268 , r4 = 5.747 , 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) = 3 , iat(2) = 2 , 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 = 2.419 , r2 = 2.721 , r3 = 3.326 , r4 = 3.628 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'C7 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.996 , r2 = 2.246 , r3 = 2.745 , 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) = 4 , iat(2) = 3 , 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 = 3.212 , r2 = 3.614 , r3 = 4.417 , r4 = 4.819 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'C7 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.600 , r2 = 5.000 , r3 = 6.000 , r4 = 6.400 , 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) = 4 , iat(2) = 3 , 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 = 2.412 , r2 = 2.713 , r3 = 3.316 , r4 = 3.617 , 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) = 8 , 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 = 4.700 , r2 = 5.000 , r3 = 6.000 , r4 = 6.300 , 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) = 8 , iat(2) = 7 , 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 = 2.661 , r2 = 2.993 , r3 = 3.659 , r4 = 3.991 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'C7 ' , atnam(2) = 'H6 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.057 , r2 = 2.315 , r3 = 2.829 , r4 = 3.086 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 7 , 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 = 2.954 , r2 = 3.324 , r3 = 4.062 , r4 = 4.431 , 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) = 8 , iat(2) = 9 , 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 = 3.417 , r2 = 3.844 , r3 = 4.698 , r4 = 5.125 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'C7 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 5.054 , r2 = 5.686 , r3 = 6.949 , r4 = 7.581 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'C7 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.396 , r2 = 2.696 , r3 = 3.295 , r4 = 3.594 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'C7 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.678 , r2 = 3.013 , r3 = 3.682 , r4 = 4.017 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'C7 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.300 , r2 = 4.838 , r3 = 5.913 , r4 = 6.451 , 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) = 8 , 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 = 3.700 , r2 = 4.000 , r3 = 5.000 , r4 = 5.400 , 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) = 'C7 ' , atnam(2) = 'H8 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 3.900 , 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) = 11 , iat(2) = 11 , 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 = 1.968 , r2 = 2.214 , r3 = 2.707 , r4 = 2.953 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 11 , 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 = 4.700 , r2 = 5.000 , r3 = 6.000 , r4 = 6.300 , 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) = 11 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.436 , r2 = 3.866 , r3 = 4.725 , r4 = 5.155 , 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) = 11 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.301 , r2 = 4.839 , r3 = 5.914 , r4 = 6.452 , 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) = 11 , iat(2) = 11 , 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 = 5.036 , r2 = 5.665 , r3 = 6.924 , r4 = 7.554 , 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) = 11 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.502 , r2 = 2.814 , r3 = 3.440 , r4 = 3.752 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 11 , iat(2) = 10 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'C7 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.853 , r2 = 3.210 , r3 = 3.923 , r4 = 4.279 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'C7 ' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.700 , r2 = 4.000 , r3 = 5.000 , r4 = 5.400 , 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) = 1 , 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 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 21 , 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 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 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 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 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 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 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 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'N1 ' , atnam(2) = 'H1 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.672 , r3 = 5.000 , r4 = 5.500 , 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) = 7 , iat(2) = 16 , 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 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 15 , 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 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 14 , 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 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 13 , 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 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = '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 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 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 = 1.444 , r2 = 1.800 , r3 = 3.600 , 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) = 4 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H3 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 3.600 , 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) = 4 , iat(2) = 18 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H1 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 3.600 , 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) = 8 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H1 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 3.600 , 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) = 8 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H1 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 3.600 , 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) = 10 , iat(2) = 14 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H1 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 3.600 , 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) = 8 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 3.800 , 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) = 8 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H41 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , 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) = 8 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , 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) = 8 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H41 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.600 , r4 = 5.900 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H2 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 2.800 , r4 = 3.100 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H61 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 3.800 , 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) = 8 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H62 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 3.800 , 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) = 8 , iat(2) = 9 , 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 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , 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) = 4 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , 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) = 4 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H41 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 3.800 , r3 = 5.200 , r4 = 5.600 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 4 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H2 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 3.800 , 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) = 4 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H2 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , 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) = 4 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H61 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , 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) = 4 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H62 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , 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) = 3 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , 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) = 3 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , 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) = 3 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H2 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 2.800 , r4 = 3.100 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 3 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H2 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , 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) = 3 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H61 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , 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) = 3 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3 ' , atnam(2) = 'H62 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , 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) = 17 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H2 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , 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) = 18 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , 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) = 18 , iat(2) = 5 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H41 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , 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) = 18 , iat(2) = 6 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H2 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , 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) = 18 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H2 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , 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) = 18 , iat(2) = 5 , 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 = 1.444 , r2 = 1.800 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 2.800 , r4 = 3.100 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H41 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , 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) = 7 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H2 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , 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) = 7 , iat(2) = 16 , 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 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , 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) = 7 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H61 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , 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) = 14 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 2.800 , r4 = 3.100 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , 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) = 14 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H41 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , 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) = 14 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H41 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , 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) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H2 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , 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) = 14 , iat(2) = 9 , 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 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , 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) = 14 , iat(2) = 13 , 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 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , 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) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H61 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , 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) = 14 , iat(2) = 15 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H62 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , 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) = 10 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H41 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , 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) = 10 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H41 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H2 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 13 , 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 = 1.444 , r2 = 1.800 , 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) = 21 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H42 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 2.800 , r4 = 3.100 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H41 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , 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) = 21 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H2 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , 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) = 21 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H61 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , 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) = 21 , iat(2) = 20 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H62 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , 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) = 21 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.444 , r2 = 1.800 , r3 = 5.000 , r4 = 5.500 , 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) = 14 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'C7 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.700 , r2 = 4.000 , r3 = 7.000 , r4 = 7.500 , 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) = 18 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'C7 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.700 , r2 = 4.000 , r3 = 7.000 , r4 = 7.500 , 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) = 21 , iat(2) = 3 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1 ' , atnam(2) = 'C7 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.700 , r2 = 4.000 , r3 = 7.000 , r4 = 7.500 , 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) = 12 , 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 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.300 , 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) = 12 , iat(2) = 12 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'H1''' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 5.000 , r4 = 5.300 , 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) = 1 , 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 = 3.500 , r2 = 4.000 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , 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 = 3.500 , r2 = 4.000 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , 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 = 3.500 , r2 = 4.000 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , 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 = 3.500 , r2 = 4.000 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 14 , 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 = 3.500 , r2 = 4.000 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , 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 = 3.500 , r2 = 4.000 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , 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 = 3.500 , r2 = 4.000 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 1 , 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 = 3.000 , r2 = 3.500 , 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) = 7 , 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 = 3.000 , r2 = 3.500 , 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) = 7 , 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 = 3.000 , r2 = 3.500 , 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) = 8 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.000 , r2 = 3.500 , 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) = 13 , 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 = 3.000 , r2 = 3.500 , 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) = 20 , 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 = 3.000 , r2 = 3.500 , 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) = 21 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H2''1' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.000 , r2 = 3.500 , 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) = 3 , iat(2) = 4 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'C7 ', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 5.500 , r2 = 6.000 , r3 = 7.000 , r4 = 7.500 , 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) = 7 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'C7 ', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 5.500 , r2 = 6.000 , r3 = 7.000 , r4 = 7.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H4''' , atnam(2) = 'C7 ', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 5.500 , r2 = 6.000 , r3 = 7.000 , r4 = 7.500 , 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) = 2 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''2' , atnam(2) = 'H5 ', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.500 , r2 = 4.500 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , iat(2) = 13 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''2' , atnam(2) = 'H5 ', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.500 , r2 = 4.500 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''2' , atnam(2) = 'H5 ', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.500 , r2 = 4.500 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''1' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.100 , r2 = 2.500 , r3 = 2.900 , r4 = 3.200 , 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) = 8 , iat(2) = 8 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5''2' , atnam(2) = 'H6 ', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.000 , r2 = 4.300 , r3 = 5.300 , r4 = 5.600 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 8 , iat(2) = 9 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''2' , atnam(2) = 'H2''1' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.000 , r2 = 3.400 , r3 = 3.900 , 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) = 9 , 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 = 4.200 , r2 = 4.500 , r3 = 5.000 , r4 = 5.400 , 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) = 3 , 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 = 4.800 , r2 = 5.000 , r3 = 6.000 , r4 = 6.400 , 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) = 22 , 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 = 4.800 , r2 = 5.000 , r3 = 6.000 , r4 = 6.400 , 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) = 8 , iat(2) = 7 , 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 = 4.800 , r2 = 5.000 , r3 = 6.000 , r4 = 6.400 , 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) = 3 , iat(2) = 3 , 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 = 4.200 , r2 = 4.500 , r3 = 5.500 , r4 = 5.800 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'C7 ' , atnam(2) = 'H2''2' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 5.000 , r2 = 5.300 , r3 = 6.300 , r4 = 6.700 , 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) = 4 , iat(2) = 5 , 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 = 4.200 , r2 = 4.500 , r3 = 6.500 , r4 = 6.900 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 22 , iat(2) = 22 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H5 ' , iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.500 , r2 = 5.000 , r3 = 7.000 , r4 = 7.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 10 , iat(2) = 11 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H2''2', atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.500 , r2 = 3.700 , r3 = 5.000 , r4 = 5.500 , 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) = 3 , iat(2) = 2 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H6 ', atnam(2) = 'H3''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.800 , r2 = 4.100 , r3 = 5.100 , r4 = 5.500 , 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) = 16 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.200 , r2 = 4.500 , r3 = 5.500 , r4 = 5.800 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H8 ', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.200 , r2 = 3.400 , r3 = 3.800 , r4 = 4.200 , 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) = 19 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H5''2' , atnam(2) = 'H8 ', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 3.700 , r2 = 4.000 , r3 = 5.000 , r4 = 5.500 , 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) = 1 , iat(2) = 1 , 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 = 4.000 , r2 = 4.500 , r3 = 6.000 , r4 = 6.500 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 21 , iat(2) = 22 , 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 = 1.600 , r2 = 1.800 , r3 = 2.500 , r4 = 2.800 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H5''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.700 , r2 = 3.000 , r3 = 4.000 , 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) = 16 , iat(2) = 16 , 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 = 3.700 , r2 = 4.000 , r3 = 5.000 , r4 = 5.300 , 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) = 18 , iat(2) = 19 , 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 = 1.700 , r2 = 1.800 , r3 = 2.300 , r4 = 2.500 , 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) = 18 , iat(2) = 18 , 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 = 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) = 3 , iat(2) = 3 , 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 = 2.800 , r2 = 3.100 , r3 = 3.900 , 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) = 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 = 2.800 , r2 = 3.100 , r3 = 3.900 , 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) = 11 , iat(2) = 11 , 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 = 3.700 , r2 = 4.000 , r3 = 5.000 , r4 = 5.400 , 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) = 8 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H1''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.100 , r2 = 4.400 , r3 = 5.300 , r4 = 5.700 , 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) = 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 = 3.000 , r2 = 3.400 , r3 = 4.200 , r4 = 4.600 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 13 , 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 = 4.000 , r2 = 4.300 , r3 = 5.400 , r4 = 5.800 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 16 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H1''' , atnam(2) = 'H5''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.100 , r3 = 5.500 , r4 = 5.800 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , 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) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.900 , r2 = 3.100 , r3 = 3.900 , 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) = 16 , iat(2) = 16 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H3''' , atnam(2) = 'H2''1', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 2.000 , r2 = 2.200 , r3 = 2.400 , r4 = 2.600 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 7 , iat(2) = 7 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.200 , r2 = 4.500 , r3 = 5.500 , r4 = 5.900 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 18 , iat(2) = 17 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H4''', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 4.500 , r2 = 5.000 , r3 = 8.500 , r4 = 8.900 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 1.900 , r3 = 2.500 , r4 = 2.800 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end &rst iat(1) = 20 , iat(2) = 19 , iat(3) = 0 , iat(4) = 0 , atnam(1) = 'H8 ' , atnam(2) = 'H2''2', iresid = 1 , nstep1 = 0 , nstep2 = 0 , irstyp = 0 , ifvari = 0 , ninc = 0 , imult = 0 , r1 = 1.800 , r2 = 2.000 , r3 = 3.000 , 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) = 4 , iat(2) = 3 , 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 = 3.000 , r2 = 3.300 , 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) = 9 , iat(2) = 8 , 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 = 2.300 , r2 = 2.600 , r3 = 3.300 , r4 = 3.600 , rk2 = 10.00 , rk3 = 10.00 , r1a = 0.0 , r2a = 0.0 , r3a = 0.0 , r4a = 0.0 , rk2a = 0.0 , rk3a = 0.0 , igr1(1) = 0 , igr2(1) = 0 , ir6 = 0 , ifntyp = 0 &end
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