# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 13 20:44:14 2022
#   Inital geometry file: a 185 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 G3A  G3A  '[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate'  ligand  74  50  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G3A
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 G3A  O36   O  O      0  -0.464  36.0781  -42.4929   1.6750
 G3A  C36   C  CR6    0   0.507  35.9362  -41.3505   1.2736
 G3A  N31   N  NR16   0  -0.725  36.1516  -41.0357  -0.0755
 G3A  C32   C  CR6    0   0.684  36.0235  -39.8020  -0.6472
 G3A  N32   N  NH2    0  -0.825  36.3412  -39.6896  -1.9479
 G3A  N33   N  N      0  -0.509  35.6574  -38.7412   0.0276
 G3A  C35   C  CR56   0  -0.047  35.5540  -40.1875   2.0043
 G3A  C34   C  CR56   0   0.499  35.4480  -38.9877   1.3276
 G3A  N37   N  N      0  -0.500  35.2557  -40.0114   3.3332
 G3A  C38   C  CR15   0   0.103  34.9754  -38.7452   3.4500
 G3A  N39   N  NR5    0  -0.526  35.0818  -38.0722   2.2640
 G3A  C41   C  CR15   0   0.168  34.7695  -36.6747   1.9920
 G3A  O44   O  O      0  -0.497  35.0813  -35.9120   3.1191
 G3A  C42   C  CR15   0  -0.057  33.2795  -36.4795   1.7041
 G3A  O42   O  OH1    0  -0.667  33.1345  -35.4012   0.8182
 G3A  C43   C  CR15   0  -0.046  32.7489  -36.1098   3.0946
 G3A  O43   O  OH1    0  -0.712  31.5691  -35.3760   3.0570
 G3A  C44   C  CR15   0   0.020  33.9115  -35.2823   3.6384
 G3A  C45   C  CH2    0  -0.167  33.9876  -35.1354   5.1369
 G3A  O45   O  O2     0  -0.627  34.0152  -36.3939   5.7697
 G3A  PA    P  P      0   1.356  34.0142  -36.4679   7.4235
 G3A  O1A   O  OP    -1  -0.792  33.4709  -35.1856   7.9663
 G3A  O2A   O  O      0  -0.776  35.3411  -36.9965   7.8643
 G3A  O1    O  O2     0  -0.731  32.9638  -37.7126   7.6193
 G3A  PB    P  P      0   1.346  31.3281  -37.8511   7.6170
 G3A  O2B   O  OP    -1  -0.784  30.6670  -36.7223   8.3348
 G3A  O3B   O  O      0  -0.776  31.0590  -39.2721   7.9988
 G3A  O3A   O  O2     0  -0.753  31.1057  -37.6434   5.9882
 G3A  PG    P  P      0   1.433  29.7992  -37.9789   5.0725
 G3A  O1G   O  O      0  -0.774  29.7420  -36.9261   3.9943
 G3A  O2G   O  OP    -1  -0.779  28.5996  -38.2651   5.9119
 G3A  O25   O  O2     0  -0.618  30.2930  -39.3334   4.2909
 G3A  C25   C  CH2    0  -0.205  30.2555  -40.5754   4.9641
 G3A  C24   C  CH1    0   0.019  30.9710  -41.6419   4.1782
 G3A  C23   C  CH1    0   0.004  32.4239  -41.3846   3.7907
 G3A  O23   O  OH1    0  -0.682  33.2968  -41.4965   4.8668
 G3A  C22   C  CH1    0  -0.083  32.5985  -42.4191   2.6790
 G3A  O22   O  OH1    0  -0.658  32.7095  -43.6893   3.2555
 G3A  O24   O  O2     0  -0.499  30.3249  -41.8720   2.9192
 G3A  C21   C  CH1    0   0.165  31.2580  -42.2456   1.9533
 G3A  N19   N  NR5    0  -0.529  31.3762  -41.1997   0.9390
 G3A  C14   C  CR56   0   0.480  32.0896  -41.3364  -0.2154
 G3A  N13   N  N      0  -0.458  32.6857  -42.4312  -0.6861
 G3A  C12   C  CR16   0   0.033  33.3056  -42.1948  -1.8289
 G3A  N11   N  N      0  -0.472  33.3946  -41.0486  -2.4991
 G3A  C18   C  CR15   0   0.094  30.9825  -39.8917   0.9939
 G3A  N17   N  N      0  -0.459  31.3797  -39.1923  -0.0323
 G3A  C15   C  CR56   0   0.018  32.0838  -40.0807  -0.8017
 G3A  C16   C  CR6    0   0.454  32.7981  -39.9564  -2.0075
 G3A  N16   N  NH2    0  -0.818  32.8956  -38.8036  -2.6745
 G3A  HN31  H  HNR6   0   0.425  36.4409  -41.8102  -0.6607
 G3A  H321  H  HNH2   0   0.407  36.0775  -38.8271  -2.3961
 G3A  H322  H  HNH2   0   0.409  36.3151  -40.5016  -2.5430
 G3A  H38   H  HCR5   0   0.307  34.6987  -38.2493   4.3678
 G3A  H41   H  HCR5   0   0.271  35.3839  -36.3829   1.1354
 G3A  H42   H  HCR5   0   0.258  32.8242  -37.3927   1.3018
 G3A  HO42  H  HOH1   0   0.446  32.2849  -34.9898   1.0253
 G3A  H43   H  HCR5   0   0.237  32.6388  -37.0282   3.6829
 G3A  HO43  H  HOH1   0   0.462  30.8364  -35.9560   3.4020
 G3A  H44   H  HCR5   0   0.229  33.8366  -34.2626   3.2355
 G3A  H451  H  HCH2   0   0.219  34.8725  -34.5392   5.3911
 G3A  H452  H  HCH2   0   0.213  33.1146  -34.5494   5.4403
 G3A  H251  H  HCH2   0   0.237  30.7357  -40.5173   5.9451
 G3A  H252  H  HCH2   0   0.227  29.2205  -40.8919   5.1320
 G3A  H24   H  HCH1   0   0.237  30.9149  -42.5541   4.7867
 G3A  H23   H  HCH1   0   0.228  32.4930  -40.3891   3.3309
 G3A  HO23  H  HOH1   0   0.458  34.1404  -41.1143   4.5642
 G3A  H22   H  HCH1   0   0.270  33.4412  -42.2018   2.0180
 G3A  HO22  H  HOH1   0   0.457  32.8627  -44.3309   2.5543
 G3A  H21   H  HCH1   0   0.276  30.9385  -43.1575   1.4395
 G3A  H12   H  HCR6   0   0.250  33.8124  -43.0402  -2.2821
 G3A  H18   H  HCR5   0   0.301  30.4067  -39.5042   1.8196
 G3A  H161  H  HNH2   0   0.401  33.4957  -38.7394  -3.4792
 G3A  H162  H  HNH2   0   0.409  32.5481  -37.9488  -2.2758

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 G3A  O36  C36   double    1.219  0.020  1.219
 G3A  C36  N31   single    1.402  0.020  1.402
 G3A  C36  C35   single    1.426  0.020  1.426
 G3A  N31  C32   single    1.366  0.020  1.366
 G3A  N31  HN31  single    0.860  0.020  1.020
 G3A  C32  N32   single    1.344  0.020  1.344
 G3A  C32  N33   double    1.309  0.020  1.309
 G3A  N32  H321  single    0.890  0.020  1.040
 G3A  N32  H322  single    0.890  0.020  1.040
 G3A  N33  C34   single    1.340  0.020  1.340
 G3A  C35  C34   aromatic  1.382  0.020  1.382
 G3A  C35  N37   aromatic  1.373  0.020  1.373
 G3A  C34  N39   aromatic  1.360  0.020  1.360
 G3A  N37  C38   aromatic  1.302  0.020  1.302
 G3A  C38  N39   aromatic  1.368  0.020  1.368
 G3A  C38  H38   single    0.930  0.020  1.080
 G3A  N39  C41   single    1.458  0.020  1.458
 G3A  C41  C42   single    1.530  0.020  1.530
 G3A  C41  O44   single    1.396  0.020  1.396
 G3A  C41  H41   single    0.970  0.020  1.090
 G3A  O44  C44   single    1.426  0.020  1.426
 G3A  C42  O42   single    1.403  0.020  1.403
 G3A  C42  C43   single    1.534  0.020  1.534
 G3A  C42  H42   single    0.970  0.020  1.090
 G3A  O42  HO42  single    0.850  0.020  0.980
 G3A  C43  O43   single    1.390  0.020  1.390
 G3A  C43  C44   single    1.527  0.020  1.527
 G3A  C43  H43   single    0.970  0.020  1.090
 G3A  O43  HO43  single    0.850  0.020  0.980
 G3A  C44  C45   single    1.508  0.020  1.508
 G3A  C44  H44   single    0.970  0.020  1.090
 G3A  C45  O45   single    1.409  0.020  1.409
 G3A  C45  H451  single    0.970  0.020  1.090
 G3A  C45  H452  single    0.970  0.020  1.090
 G3A  O45  PA    single    1.656  0.020  1.656
 G3A  PA   O2A   deloc     1.495  0.020  1.495
 G3A  PA   O1    single    1.640  0.020  1.640
 G3A  PA   O1A   deloc     1.495  0.020  1.495
 G3A  O1   PB    single    1.642  0.020  1.642
 G3A  PB   O3A   single    1.657  0.020  1.657
 G3A  PB   O3B   deloc     1.496  0.020  1.496
 G3A  PB   O2B   deloc     1.492  0.020  1.492
 G3A  O3A  PG    single    1.630  0.020  1.630
 G3A  PG   O1G   deloc     1.508  0.020  1.508
 G3A  PG   O25   single    1.640  0.020  1.640
 G3A  PG   O2G   deloc     1.492  0.020  1.492
 G3A  O25  C25   single    1.413  0.020  1.413
 G3A  C25  C24   single    1.506  0.020  1.506
 G3A  C25  H251  single    0.970  0.020  1.090
 G3A  C25  H252  single    0.970  0.020  1.090
 G3A  C24  O24   single    1.434  0.020  1.434
 G3A  C24  C23   single    1.526  0.020  1.526
 G3A  C24  H24   single    0.970  0.020  1.090
 G3A  C23  C22   single    1.529  0.020  1.529
 G3A  C23  O23   single    1.390  0.020  1.390
 G3A  C23  H23   single    0.970  0.020  1.090
 G3A  O23  HO23  single    0.850  0.020  0.980
 G3A  C22  C21   single    1.534  0.020  1.534
 G3A  C22  O22   single    1.399  0.020  1.399
 G3A  C22  H22   single    0.970  0.020  1.090
 G3A  O22  HO22  single    0.850  0.020  0.980
 G3A  O24  C21   single    1.394  0.020  1.394
 G3A  C21  N19   single    1.462  0.020  1.462
 G3A  C21  H21   single    0.970  0.020  1.090
 G3A  N19  C14   aromatic  1.364  0.020  1.364
 G3A  N19  C18   aromatic  1.367  0.020  1.367
 G3A  C14  C15   aromatic  1.386  0.020  1.386
 G3A  C14  N13   aromatic  1.333  0.020  1.333
 G3A  N13  C12   aromatic  1.321  0.020  1.321
 G3A  C12  N11   aromatic  1.331  0.020  1.331
 G3A  C12  H12   single    0.930  0.020  1.080
 G3A  N11  C16   aromatic  1.338  0.020  1.338
 G3A  C18  N17   aromatic  1.304  0.020  1.304
 G3A  C18  H18   single    0.930  0.020  1.080
 G3A  N17  C15   aromatic  1.370  0.020  1.370
 G3A  C15  C16   aromatic  1.407  0.020  1.407
 G3A  C16  N16   single    1.335  0.020  1.335
 G3A  N16  H161  single    0.860  0.020  1.020
 G3A  N16  H162  single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 G3A  C35   C36  N31   110.56  3.000
 G3A  C35   C36  O36   128.82  3.000
 G3A  N31   C36  O36   120.62  3.000
 G3A  HN31  N31  C32   118.40  3.000
 G3A  HN31  N31  C36   115.35  3.000
 G3A  C32   N31  C36   126.24  3.000
 G3A  N33   C32  N32   119.82  3.000
 G3A  N33   C32  N31   122.85  3.000
 G3A  N32   C32  N31   117.29  3.000
 G3A  H322  N32  H321  114.88  3.000
 G3A  H322  N32  C32   119.90  3.000
 G3A  H321  N32  C32   116.13  3.000
 G3A  C34   N33  C32   113.24  3.000
 G3A  N37   C35  C34   110.24  3.000
 G3A  N37   C35  C36   131.21  3.000
 G3A  C34   C35  C36   118.55  3.000
 G3A  N39   C34  C35   105.55  3.000
 G3A  N39   C34  N33   125.91  3.000
 G3A  C35   C34  N33   128.55  3.000
 G3A  C38   N37  C35   104.96  3.000
 G3A  H38   C38  N39   122.09  3.000
 G3A  H38   C38  N37   125.33  3.000
 G3A  N39   C38  N37   112.58  3.000
 G3A  C41   N39  C38   128.09  3.000
 G3A  C41   N39  C34   125.08  3.000
 G3A  C38   N39  C34   106.67  3.000
 G3A  H41   C41  C42   111.44  3.000
 G3A  H41   C41  O44   111.16  3.000
 G3A  C42   C41  O44   107.44  3.000
 G3A  H41   C41  N39   106.36  3.000
 G3A  O44   C41  N39   108.98  3.000
 G3A  C42   C41  N39   111.48  3.000
 G3A  C44   O44  C41   110.61  3.000
 G3A  H42   C42  C43   112.93  3.000
 G3A  H42   C42  O42   111.43  3.000
 G3A  C43   C42  O42   110.58  3.000
 G3A  H42   C42  C41   111.53  3.000
 G3A  C43   C42  C41   101.37  3.000
 G3A  O42   C42  C41   108.52  3.000
 G3A  HO42  O42  C42   106.43  3.000
 G3A  H43   C43  C44   109.83  3.000
 G3A  H43   C43  O43   111.81  3.000
 G3A  C44   C43  O43   111.70  3.000
 G3A  H43   C43  C42   108.63  3.000
 G3A  C44   C43  C42   100.96  3.000
 G3A  O43   C43  C42   113.36  3.000
 G3A  HO43  O43  C43   107.91  3.000
 G3A  H44   C44  C45   106.11  3.000
 G3A  H44   C44  C43   108.68  3.000
 G3A  C45   C44  C43   116.44  3.000
 G3A  H44   C44  O44   109.39  3.000
 G3A  C45   C44  O44   111.31  3.000
 G3A  C43   C44  O44   104.80  3.000
 G3A  H452  C45  H451  106.76  3.000
 G3A  H452  C45  O45   111.68  3.000
 G3A  H451  C45  O45   111.45  3.000
 G3A  H452  C45  C44   106.70  3.000
 G3A  H451  C45  C44   108.91  3.000
 G3A  O45   C45  C44   111.12  3.000
 G3A  PA    O45  C45   119.25  3.000
 G3A  O1    PA   O2A   105.36  3.000
 G3A  O1    PA   O1A   112.02  3.000
 G3A  O2A   PA   O1A   121.26  3.000
 G3A  O1A   PA   O45   108.94  3.000
 G3A  O1    PA   O45    98.83  3.000
 G3A  O2A   PA   O45   108.05  3.000
 G3A  PB    O1   PA    134.57  3.000
 G3A  O3A   PB   O3B   110.23  3.000
 G3A  O3B   PB   O2B   121.07  3.000
 G3A  O3A   PB   O2B   108.58  3.000
 G3A  O2B   PB   O1    112.15  3.000
 G3A  O3B   PB   O1    105.01  3.000
 G3A  O3A   PB   O1     97.15  3.000
 G3A  PG    O3A  PB    129.34  3.000
 G3A  O25   PG   O2G   110.60  3.000
 G3A  O2G   PG   O1G   120.38  3.000
 G3A  O25   PG   O1G   104.31  3.000
 G3A  O2G   PG   O3A   111.58  3.000
 G3A  O25   PG   O3A   101.32  3.000
 G3A  O1G   PG   O3A   106.76  3.000
 G3A  C25   O25  PG    119.40  3.000
 G3A  H252  C25  H251  107.02  3.000
 G3A  H252  C25  C24   108.93  3.000
 G3A  H251  C25  C24   107.29  3.000
 G3A  H252  C25  O25   110.61  3.000
 G3A  H251  C25  O25   111.65  3.000
 G3A  C24   C25  O25   111.18  3.000
 G3A  H24   C24  O24   109.28  3.000
 G3A  H24   C24  C23   109.24  3.000
 G3A  O24   C24  C23   103.49  3.000
 G3A  H24   C24  C25   105.96  3.000
 G3A  C23   C24  C25   117.75  3.000
 G3A  O24   C24  C25   110.97  3.000
 G3A  H23   C23  C22   107.56  3.000
 G3A  H23   C23  O23   110.94  3.000
 G3A  C22   C23  O23   115.90  3.000
 G3A  H23   C23  C24   108.61  3.000
 G3A  O23   C23  C24   112.82  3.000
 G3A  C22   C23  C24   100.33  3.000
 G3A  HO23  O23  C23   105.77  3.000
 G3A  H22   C22  C21   111.42  3.000
 G3A  H22   C22  O22   111.62  3.000
 G3A  C21   C22  O22   111.52  3.000
 G3A  H22   C22  C23   113.16  3.000
 G3A  O22   C22  C23   108.89  3.000
 G3A  C21   C22  C23    99.65  3.000
 G3A  HO22  O22  C22   108.51  3.000
 G3A  C21   O24  C24   110.48  3.000
 G3A  H21   C21  N19   107.10  3.000
 G3A  H21   C21  O24   110.68  3.000
 G3A  N19   C21  O24   110.07  3.000
 G3A  H21   C21  C22   112.52  3.000
 G3A  N19   C21  C22   109.79  3.000
 G3A  O24   C21  C22   106.70  3.000
 G3A  C18   N19  C14   106.29  3.000
 G3A  C18   N19  C21   129.30  3.000
 G3A  C14   N19  C21   123.91  3.000
 G3A  C15   C14  N13   126.64  3.000
 G3A  N13   C14  N19   127.98  3.000
 G3A  C15   C14  N19   105.37  3.000
 G3A  C12   N13  C14   111.62  3.000
 G3A  H12   C12  N11   115.44  3.000
 G3A  H12   C12  N13   116.17  3.000
 G3A  N11   C12  N13   128.39  3.000
 G3A  C16   N11  C12   119.22  3.000
 G3A  H18   C18  N17   124.92  3.000
 G3A  H18   C18  N19   121.88  3.000
 G3A  N17   C18  N19   113.19  3.000
 G3A  C15   N17  C18   104.53  3.000
 G3A  C16   C15  N17   133.23  3.000
 G3A  C16   C15  C14   116.14  3.000
 G3A  N17   C15  C14   110.61  3.000
 G3A  N16   C16  C15   122.78  3.000
 G3A  N16   C16  N11   119.25  3.000
 G3A  C15   C16  N11   117.97  3.000
 G3A  H162  N16  H161  118.00  3.000
 G3A  H162  N16  C16   120.71  3.000
 G3A  H161  N16  C16   119.88  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 G3A  CONST_01  C38   N39  C34  C35     0.00   0.0  0
 G3A  CONST_02  N39   C38  N37  C35     0.00   0.0  0
 G3A  CONST_03  C38   N37  C35  C34     0.00   0.0  0
 G3A  CONST_04  N37   C38  N39  C34     0.00   0.0  0
 G3A  CONST_05  N39   C34  C35  N37     0.00   0.0  0
 G3A  CONST_06  N17   C15  C14  N19     0.00   0.0  0
 G3A  CONST_07  C16   C15  C14  N19   180.00   0.0  0
 G3A  CONST_08  C12   N13  C14  N19   180.00   0.0  0
 G3A  CONST_09  C15   N17  C18  N19     0.00   0.0  0
 G3A  CONST_10  N17   C18  N19  C14     0.00   0.0  0
 G3A  CONST_11  C18   N17  C15  C14     0.00   0.0  0
 G3A  CONST_12  N11   C16  C15  C14     0.00   0.0  0
 G3A  CONST_13  N11   C12  N13  C14     0.00   0.0  0
 G3A  CONST_14  C18   N19  C14  N13   180.00   0.0  0
 G3A  CONST_15  N17   C15  C14  N13   180.00   0.0  0
 G3A  CONST_16  C16   C15  C14  N13     0.00   0.0  0
 G3A  CONST_17  C16   N11  C12  N13     0.00   0.0  0
 G3A  CONST_18  C15   C14  N13  C12     0.00   0.0  0
 G3A  CONST_19  C15   C16  N11  C12     0.00   0.0  0
 G3A  CONST_20  N17   C15  C16  N11   180.00   0.0  0
 G3A  CONST_21  C15   C14  N19  C18     0.00   0.0  0
 G3A  CONST_22  C16   C15  N17  C18   180.00   0.0  0
 G3A  CONST_23  C41   N39  C34  N33     0.00   0.0  0
 G3A  CONST_24  C41   N39  C34  C35   180.00   0.0  0
 G3A  CONST_25  C41   N39  C38  N37   180.00   0.0  0
 G3A  CONST_26  C15   C14  N19  C21   180.00   0.0  0
 G3A  CONST_27  N13   C14  N19  C21     0.00   0.0  0
 G3A  CONST_28  N17   C18  N19  C21   180.00   0.0  0
 G3A  CONST_29  N33   C32  N31  C36     0.00   0.0  0
 G3A  CONST_30  C34   N33  C32  N31     0.00   0.0  0
 G3A  CONST_31  C35   C36  N31  C32     0.00   0.0  0
 G3A  CONST_32  N16   C16  C15  C14   180.00   0.0  0
 G3A  CONST_33  N16   C16  N11  C12   180.00   0.0  0
 G3A  CONST_34  N16   C16  C15  N17     0.00   0.0  0
 G3A  CONST_35  C32   N31  C36  O36   180.00   0.0  0
 G3A  CONST_36  N32   C32  N31  C36   180.00   0.0  0
 G3A  CONST_37  C34   N33  C32  N32   180.00   0.0  0
 G3A  CONST_38  H38   C38  N37  C35   180.00   0.0  0
 G3A  CONST_39  H18   C18  N19  C21     0.00   0.0  0
 G3A  CONST_40  H12   C12  N13  C14   180.00   0.0  0
 G3A  CONST_41  HN31  N31  C32  N33   180.00   0.0  0
 G3A  CONST_42  H161  N16  C16  N11     0.00   0.0  0
 G3A  CONST_43  H162  N16  C16  N11   180.00   0.0  0
 G3A  CONST_44  H321  N32  C32  N31   180.00   0.0  0
 G3A  Var_01    C24   C25  O25  PG   -169.80  30.0  3
 G3A  Var_02    O2A   PA   O45  C45  -112.27  30.0  3
 G3A  Var_03    O3A   PB   O1   PA     72.39  30.0  3
 G3A  Var_04    O1G   PG   O3A  PB    145.82  30.0  3
 G3A  Var_05    H451  C45  O45  PA     61.67  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 G3A  chir_01  C41  N39  C42  O44  negativ
 G3A  chir_02  C42  O42  C43  C41  positiv
 G3A  chir_03  C43  O43  C44  C42  positiv
 G3A  chir_04  C44  O44  C43  C45  negativ
 G3A  chir_07  C24  C25  O24  C23  negativ
 G3A  chir_08  C23  O23  C24  C22  positiv
 G3A  chir_09  C22  O22  C23  C21  positiv
 G3A  chir_10  C21  O24  N19  C22  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 G3A  plan-1  C16   0.020
 G3A  plan-1  N16   0.020
 G3A  plan-1  H161  0.020
 G3A  plan-1  H162  0.020
 G3A  plan-2  O36   0.020
 G3A  plan-2  C36   0.020
 G3A  plan-2  N31   0.020
 G3A  plan-2  C32   0.020
 G3A  plan-2  N32   0.020
 G3A  plan-2  N33   0.020
 G3A  plan-2  C35   0.020
 G3A  plan-2  C34   0.020
 G3A  plan-2  N37   0.020
 G3A  plan-2  C38   0.020
 G3A  plan-2  N39   0.020
 G3A  plan-2  C41   0.020
 G3A  plan-2  HN31  0.020
 G3A  plan-2  H321  0.020
 G3A  plan-2  H322  0.020
 G3A  plan-2  H38   0.020
 G3A  plan-3  C21   0.020
 G3A  plan-3  N19   0.020
 G3A  plan-3  C14   0.020
 G3A  plan-3  N13   0.020
 G3A  plan-3  C12   0.020
 G3A  plan-3  N11   0.020
 G3A  plan-3  C18   0.020
 G3A  plan-3  N17   0.020
 G3A  plan-3  C15   0.020
 G3A  plan-3  C16   0.020
 G3A  plan-3  N16   0.020
 G3A  plan-3  H12   0.020
 G3A  plan-3  H18   0.020

