# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 23:00:30 2020
#   Inital geometry file: a 209 line input string
#   Ligand name: 2-amino-9-[(2R,3R,4S,5R)-5-({[(S)-{[(R)-{[(R)-{[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxy-4-methoxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-7-methyl-6-oxo-6,7-dihydro-1H-purin-9-ium (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1[C@H](O)[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]3cn(C)c4C(=O)NC(=Nc34)N)O[C@H]1n5cnc6C(=O)NC(=Nc56)N
#
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
 G1G  G1G  '2-amino-9-[(2R,3R,4S,5R)-5-({[(S)-{[(R)-{[(R)-{[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxy-4-methoxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-7-methyl-6-oxo-6,7-dihydro-1H-purin-9-ium (non-preferred name)'  ligand  82  53  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G1G
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
 G1G  O36   O  O      0  -0.504  -3.7313  -5.4210   2.2570
 G1G  C36   C  CR6    0   0.531  -2.7955  -4.7563   1.8158
 G1G  N31   N  NR16   0  -0.715  -1.5362  -5.3348   1.6904
 G1G  C32   C  CR6    0   0.684  -0.3954  -4.6877   1.3103
 G1G  N32   N  NH2    0  -0.833   0.7309  -5.4161   1.2682
 G1G  N33   N  N      0  -0.509  -0.3770  -3.4273   0.9595
 G1G  C35   C  CR56   0  -0.077  -2.7857  -3.4010   1.4015
 G1G  C34   C  CR56   0   0.511  -1.5795  -2.8428   1.0210
 G1G  N37   N  N      0  -0.439  -3.7758  -2.4530   1.4122
 G1G  C38   C  CR15   0   0.059  -3.1943  -1.3555   1.0329
 G1G  N39   N  NR5    0  -0.545  -1.8528  -1.5355   0.7714
 G1G  C41   C  CH1    0   0.227  -0.8991  -0.5496   0.3235
 G1G  O44   O  O2     0  -0.484  -1.0864   0.6308   1.0423
 G1G  C42   C  CH1    0  -0.039  -1.0356  -0.1708  -1.1529
 G1G  O42   O  O2     0  -0.485  -0.3296  -1.0741  -1.9428
 G1G  C43   C  CH1    0  -0.029  -0.4890   1.2621  -1.1408
 G1G  O43   O  OH1    0  -0.666   0.9123   1.2663  -1.0504
 G1G  C44   C  CH1    0  -0.041  -1.0650   1.7662   0.1748
 G1G  C45   C  CH2    0  -0.149  -2.4558   2.3431  -0.0070
 G1G  O45   O  O2     0  -0.608  -2.9995   2.6333   1.2537
 G1G  PA    P  P      0   1.367  -4.6402   2.6665   1.3468
 G1G  O1A   O  O      0  -0.806  -5.1801   3.6719   0.3776
 G1G  O2A   O  OP    -1  -0.777  -5.1720   1.2633   1.3057
 G1G  O1B   O  O2     0  -0.732  -4.7824   3.1784   2.8862
 G1G  PB    P  P      0   1.369  -4.1540   4.5021   3.6268
 G1G  O2B   O  O      0  -0.802  -5.1405   4.9012   4.6777
 G1G  O3B   O  OP    -1  -0.795  -3.6543   5.4871   2.6222
 G1G  O3A   O  O2     0  -0.745  -2.8206   3.8597   4.3346
 G1G  PG    P  P      0   1.369  -2.7800   3.0253   5.7500
 G1G  O1G   O  OP    -1  -0.762  -3.9188   2.0572   5.8155
 G1G  O2G   O  O      0  -0.792  -2.4800   3.9684   6.8702
 G1G  O25   O  O2     0  -0.620  -1.3703   2.2204   5.4923
 G1G  C25   C  CH2    0  -0.154  -1.3042   1.1738   4.5512
 G1G  C24   C  CR15   0  -0.066  -0.5250   0.0248   5.1694
 G1G  C23   C  CR15   0  -0.022  -0.4276  -1.1910   4.2625
 G1G  O23   O  OH1    0  -0.663   0.6614  -1.9718   4.6764
 G1G  C22   C  CR15   0  -0.067  -1.7607  -1.8815   4.5495
 G1G  O22   O  OH1    0  -0.673  -1.7094  -3.2475   4.2974
 G1G  O24   O  O      0  -0.487  -1.1618  -0.4706   6.3558
 G1G  C21   C  CR15   0   0.241  -1.9630  -1.5539   6.0454
 G1G  N19   N  NR5    1  -0.566  -3.3640  -1.2091   6.3399
 G1G  C14   C  CR56   0   0.536  -4.4785  -1.8582   5.8699
 G1G  N13   N  N      0  -0.566  -4.4895  -2.8819   5.0152
 G1G  C12   C  CR6    0   0.737  -5.7037  -3.2913   4.6923
 G1G  N12   N  NH2    0  -0.857  -5.8685  -4.2831   3.8308
 G1G  N11   N  NR16   0  -0.736  -6.8279  -2.7331   5.2357
 G1G  C18   C  CR15   0   0.295  -3.7638  -0.2417   7.1734
 G1G  N17   N  NR5    0  -0.460  -5.0716  -0.2460   7.2746
 G1G  C37   C  CH3    0  -0.519  -5.8541   0.7331   8.0042
 G1G  C15   C  CR56   0   0.081  -5.5575  -1.2420   6.4532
 G1G  C16   C  CR6    0   0.555  -6.8777  -1.6855   6.1558
 G1G  O16   O  O      0  -0.448  -7.9326  -1.2650   6.5889
 G1G  HN31  H  HNR6   0   0.426  -1.4713  -6.3092   1.9564
 G1G  H321  H  HNH2   0   0.412   1.5954  -4.9182   1.1377
 G1G  H322  H  HNH2   0   0.414   0.7947  -6.2906   1.7616
 G1G  H38   H  HCR5   0   0.327  -3.6777  -0.3881   0.9684
 G1G  H41   H  HCH1   0   0.260   0.0923  -0.9792   0.5066
 G1G  H42   H  HCH1   0   0.244  -2.0985  -0.1491  -1.4367
 G1G  H461  H  HCH3   0   0.222  -1.7570  -1.2453  -3.4464
 G1G  H462  H  HCH3   0   0.245  -0.1187  -1.8163  -3.8154
 G1G  H463  H  HCH3   0   0.220  -0.4613  -0.0800  -3.7795
 G1G  H43   H  HCH1   0   0.256  -0.8457   1.8541  -1.9942
 G1G  HO43  H  HOH1   0   0.450   1.2649   0.6548  -1.7064
 G1G  H44   H  HCH1   0   0.261  -0.4155   2.5225   0.6254
 G1G  H451  H  HCH2   0   0.197  -3.0821   1.6369  -0.5686
 G1G  H452  H  HCH2   0   0.223  -2.3730   3.2462  -0.6240
 G1G  H251  H  HCH2   0   0.221  -2.3004   0.8532   4.2305
 G1G  H252  H  HCH2   0   0.233  -0.7780   1.5028   3.6507
 G1G  H24   H  HCR5   0   0.272   0.4654   0.3806   5.4645
 G1G  H23   H  HCR5   0   0.261  -0.3446  -0.9007   3.2087
 G1G  HO23  H  HOH1   0   0.452   0.5930  -2.8351   4.2545
 G1G  H22   H  HCR5   0   0.254  -2.5392  -1.3927   3.9498
 G1G  HO22  H  HOH1   0   0.470  -2.6247  -3.5590   4.3805
 G1G  H21   H  HCR5   0   0.289  -1.7050  -2.4123   6.6723
 G1G  H121  H  HNH2   0   0.444  -5.0808  -4.6192   3.2775
 G1G  H122  H  HNH2   0   0.418  -6.7884  -4.5772   3.5495
 G1G  HN11  H  HNR6   0   0.437  -7.7277  -3.0978   4.9468
 G1G  H18   H  HCR5   0   0.358  -3.1074   0.4205   7.7066
 G1G  H371  H  HCH3   0   0.275  -5.1764   1.3737   8.5573
 G1G  H372  H  HCH3   0   0.277  -6.4238   1.3372   7.3047
 G1G  H373  H  HCH3   0   0.273  -6.5251   0.2297   8.6931
 G1G  C46   C  CH3    0  -0.418  -0.6904  -1.0412  -3.3090

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
 G1G  O36  C36   double    1.230  0.020  1.230
 G1G  C36  C35   single    1.417  0.020  1.417
 G1G  C36  N31   single    1.391  0.020  1.391
 G1G  N31  C32   single    1.366  0.020  1.366
 G1G  N31  HN31  single    0.860  0.020  1.020
 G1G  C32  N33   double    1.308  0.020  1.308
 G1G  C32  N32   single    1.342  0.020  1.342
 G1G  N32  H321  single    0.890  0.020  1.040
 G1G  N32  H322  single    0.890  0.020  1.040
 G1G  N33  C34   single    1.338  0.020  1.338
 G1G  C35  N37   aromatic  1.371  0.020  1.371
 G1G  C35  C34   aromatic  1.382  0.020  1.382
 G1G  C34  N39   aromatic  1.359  0.020  1.359
 G1G  N37  C38   aromatic  1.299  0.020  1.299
 G1G  C38  N39   aromatic  1.379  0.020  1.379
 G1G  C38  H38   single    0.930  0.020  1.080
 G1G  N39  C41   single    1.443  0.020  1.443
 G1G  C41  O44   single    1.395  0.020  1.395
 G1G  C41  C42   single    1.530  0.020  1.530
 G1G  C41  H41   single    0.970  0.020  1.090
 G1G  O44  C44   single    1.429  0.020  1.429
 G1G  C42  C43   single    1.534  0.020  1.534
 G1G  C42  O42   single    1.392  0.020  1.392
 G1G  C42  H42   single    0.970  0.020  1.090
 G1G  C46  O42   single    1.413  0.020  1.413
 G1G  C46  H461  single    0.970  0.020  1.090
 G1G  C46  H462  single    0.970  0.020  1.090
 G1G  C46  H463  single    0.970  0.020  1.090
 G1G  C43  C44   single    1.522  0.020  1.522
 G1G  C43  O43   single    1.404  0.020  1.404
 G1G  C43  H43   single    0.970  0.020  1.090
 G1G  O43  HO43  single    0.850  0.020  0.980
 G1G  C44  C45   single    1.517  0.020  1.517
 G1G  C44  H44   single    0.970  0.020  1.090
 G1G  C45  O45   single    1.403  0.020  1.403
 G1G  C45  H451  single    0.970  0.020  1.090
 G1G  C45  H452  single    0.970  0.020  1.090
 G1G  O45  PA    single    1.644  0.020  1.644
 G1G  PA   O1A   deloc     1.497  0.020  1.497
 G1G  PA   O2A   deloc     1.501  0.020  1.501
 G1G  PA   O1B   single    1.629  0.020  1.629
 G1G  O1B  PB    single    1.642  0.020  1.642
 G1G  PB   O2B   deloc     1.496  0.020  1.496
 G1G  PB   O3B   deloc     1.493  0.020  1.493
 G1G  PB   O3A   single    1.641  0.020  1.641
 G1G  O3A  PG    single    1.644  0.020  1.644
 G1G  PG   O2G   deloc     1.495  0.020  1.495
 G1G  PG   O1G   deloc     1.496  0.020  1.496
 G1G  PG   O25   single    1.644  0.020  1.644
 G1G  O25  C25   single    1.409  0.020  1.409
 G1G  C25  C24   single    1.520  0.020  1.520
 G1G  C25  H251  single    0.970  0.020  1.090
 G1G  C25  H252  single    0.970  0.020  1.090
 G1G  C24  C23   single    1.520  0.020  1.520
 G1G  C24  O24   single    1.435  0.020  1.435
 G1G  C24  H24   single    0.970  0.020  1.090
 G1G  C23  O23   single    1.402  0.020  1.402
 G1G  C23  C22   single    1.528  0.020  1.528
 G1G  C23  H23   single    0.970  0.020  1.090
 G1G  O23  HO23  single    0.850  0.020  0.980
 G1G  C22  C21   single    1.545  0.020  1.545
 G1G  C22  O22   single    1.390  0.020  1.390
 G1G  C22  H22   single    0.970  0.020  1.090
 G1G  O22  HO22  single    0.850  0.020  0.980
 G1G  O24  C21   single    1.383  0.020  1.383
 G1G  C21  N19   single    1.472  0.020  1.472
 G1G  C21  H21   single    0.970  0.020  1.090
 G1G  N19  C18   aromatic  1.338  0.020  1.338
 G1G  N19  C14   aromatic  1.373  0.020  1.373
 G1G  C14  C15   aromatic  1.373  0.020  1.373
 G1G  C14  N13   single    1.334  0.020  1.334
 G1G  N13  C12   double    1.321  0.020  1.321
 G1G  C12  N11   single    1.368  0.020  1.368
 G1G  C12  N12   single    1.324  0.020  1.324
 G1G  N12  H121  single    0.860  0.020  1.020
 G1G  N12  H122  single    0.860  0.020  1.020
 G1G  N11  C16   single    1.395  0.020  1.395
 G1G  N11  HN11  single    0.860  0.020  1.020
 G1G  C18  N17   aromatic  1.312  0.020  1.312
 G1G  C18  H18   single    0.930  0.020  1.080
 G1G  N17  C37   single    1.450  0.020  1.450
 G1G  N17  C15   aromatic  1.379  0.020  1.379
 G1G  C37  H371  single    0.970  0.020  1.090
 G1G  C37  H372  single    0.970  0.020  1.090
 G1G  C37  H373  single    0.970  0.020  1.090
 G1G  C15  C16   single    1.424  0.020  1.424
 G1G  C16  O16   double    1.215  0.020  1.215

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
 G1G  C35   C36  N31   111.40  3.000
 G1G  N31   C36  O36   119.76  3.000
 G1G  C35   C36  O36   128.83  3.000
 G1G  HN31  N31  C32   118.41  3.000
 G1G  HN31  N31  C36   115.76  3.000
 G1G  C32   N31  C36   125.74  3.000
 G1G  N33   C32  N32   120.17  3.000
 G1G  N32   C32  N31   116.92  3.000
 G1G  N33   C32  N31   122.88  3.000
 G1G  H322  N32  H321  116.06  3.000
 G1G  H322  N32  C32   120.63  3.000
 G1G  H321  N32  C32   117.17  3.000
 G1G  C34   N33  C32   113.31  3.000
 G1G  N37   C35  C34   110.68  3.000
 G1G  C34   C35  C36   118.20  3.000
 G1G  N37   C35  C36   130.85  3.000
 G1G  N39   C34  C35   105.28  3.000
 G1G  N39   C34  N33   126.33  3.000
 G1G  C35   C34  N33   128.33  3.000
 G1G  C38   N37  C35   105.00  3.000
 G1G  H38   C38  N39   122.65  3.000
 G1G  H38   C38  N37   124.91  3.000
 G1G  N39   C38  N37   112.38  3.000
 G1G  C41   N39  C38   127.79  3.000
 G1G  C41   N39  C34   125.55  3.000
 G1G  C38   N39  C34   106.65  3.000
 G1G  H41   C41  C42   109.81  3.000
 G1G  H41   C41  O44   111.54  3.000
 G1G  C42   C41  O44   106.01  3.000
 G1G  H41   C41  N39   106.16  3.000
 G1G  C42   C41  N39   114.18  3.000
 G1G  O44   C41  N39   109.24  3.000
 G1G  C44   O44  C41   110.95  3.000
 G1G  H42   C42  C43   109.14  3.000
 G1G  H42   C42  O42   110.88  3.000
 G1G  C43   C42  O42   115.47  3.000
 G1G  H42   C42  C41   109.86  3.000
 G1G  O42   C42  C41   109.97  3.000
 G1G  C43   C42  C41   101.06  3.000
 G1G  C46   O42  C42   113.82  3.000
 G1G  H43   C43  C44   111.73  3.000
 G1G  H43   C43  O43   111.87  3.000
 G1G  C44   C43  O43   108.72  3.000
 G1G  H43   C43  C42   112.45  3.000
 G1G  O43   C43  C42   111.04  3.000
 G1G  C44   C43  C42   100.45  3.000
 G1G  HO43  O43  C43   108.62  3.000
 G1G  H44   C44  C45   109.32  3.000
 G1G  H44   C44  C43   111.12  3.000
 G1G  C45   C44  C43   111.68  3.000
 G1G  H44   C44  O44   107.94  3.000
 G1G  C45   C44  O44   111.18  3.000
 G1G  C43   C44  O44   105.50  3.000
 G1G  H452  C45  H451  106.54  3.000
 G1G  H452  C45  O45   111.37  3.000
 G1G  H451  C45  O45   111.81  3.000
 G1G  H452  C45  C44   108.14  3.000
 G1G  H451  C45  C44   109.86  3.000
 G1G  O45   C45  C44   109.04  3.000
 G1G  PA    O45  C45   116.22  3.000
 G1G  O1B   PA   O2A   106.78  3.000
 G1G  O1B   PA   O1A   111.67  3.000
 G1G  O2A   PA   O1A   118.83  3.000
 G1G  O1B   PA   O45    98.46  3.000
 G1G  O2A   PA   O45   109.46  3.000
 G1G  O1A   PA   O45   109.68  3.000
 G1G  PB    O1B  PA    130.27  3.000
 G1G  O3A   PB   O3B   106.06  3.000
 G1G  O3A   PB   O2B   109.72  3.000
 G1G  O3B   PB   O2B   121.16  3.000
 G1G  O3A   PB   O1B   100.95  3.000
 G1G  O3B   PB   O1B   110.89  3.000
 G1G  O2B   PB   O1B   106.24  3.000
 G1G  PG    O3A  PB    126.19  3.000
 G1G  O25   PG   O2G   104.73  3.000
 G1G  O25   PG   O1G   110.05  3.000
 G1G  O2G   PG   O1G   121.88  3.000
 G1G  O25   PG   O3A    97.75  3.000
 G1G  O1G   PG   O3A   110.33  3.000
 G1G  O2G   PG   O3A   109.27  3.000
 G1G  C25   O25  PG    120.57  3.000
 G1G  H252  C25  H251  106.55  3.000
 G1G  H252  C25  C24   108.40  3.000
 G1G  H251  C25  C24   111.37  3.000
 G1G  H252  C25  O25   110.43  3.000
 G1G  H251  C25  O25   111.75  3.000
 G1G  C24   C25  O25   108.29  3.000
 G1G  H24   C24  O24   106.94  3.000
 G1G  H24   C24  C23   111.31  3.000
 G1G  O24   C24  C23   104.22  3.000
 G1G  H24   C24  C25   109.17  3.000
 G1G  O24   C24  C25   111.71  3.000
 G1G  C23   C24  C25   113.26  3.000
 G1G  H23   C23  C22   111.48  3.000
 G1G  H23   C23  O23   111.86  3.000
 G1G  C22   C23  O23   111.74  3.000
 G1G  H23   C23  C24   111.50  3.000
 G1G  C22   C23  C24   101.15  3.000
 G1G  O23   C23  C24   108.60  3.000
 G1G  HO23  O23  C23   108.33  3.000
 G1G  H22   C22  C21   109.99  3.000
 G1G  H22   C22  O22   111.39  3.000
 G1G  C21   C22  O22   112.89  3.000
 G1G  H22   C22  C23   108.35  3.000
 G1G  O22   C22  C23   112.19  3.000
 G1G  C21   C22  C23   101.55  3.000
 G1G  HO22  O22  C22   105.37  3.000
 G1G  C21   O24  C24   110.01  3.000
 G1G  H21   C21  N19   107.07  3.000
 G1G  H21   C21  O24   110.45  3.000
 G1G  N19   C21  O24   108.84  3.000
 G1G  H21   C21  C22   110.96  3.000
 G1G  N19   C21  C22   111.59  3.000
 G1G  O24   C21  C22   107.92  3.000
 G1G  C18   N19  C14   108.21  3.000
 G1G  C14   N19  C21   126.39  3.000
 G1G  C18   N19  C21   125.32  3.000
 G1G  C15   C14  N13   127.62  3.000
 G1G  N13   C14  N19   126.09  3.000
 G1G  C15   C14  N19   106.29  3.000
 G1G  C12   N13  C14   113.70  3.000
 G1G  N11   C12  N12   117.51  3.000
 G1G  N12   C12  N13   120.36  3.000
 G1G  N11   C12  N13   122.12  3.000
 G1G  H122  N12  H121  117.28  3.000
 G1G  H122  N12  C12   120.99  3.000
 G1G  H121  N12  C12   120.25  3.000
 G1G  HN11  N11  C16   115.26  3.000
 G1G  HN11  N11  C12   118.02  3.000
 G1G  C16   N11  C12   126.71  3.000
 G1G  H18   C18  N17   124.96  3.000
 G1G  H18   C18  N19   124.92  3.000
 G1G  N17   C18  N19   110.09  3.000
 G1G  C15   N17  C37   126.66  3.000
 G1G  C15   N17  C18   107.92  3.000
 G1G  C37   N17  C18   125.06  3.000
 G1G  H373  C37  H372  110.03  3.000
 G1G  H373  C37  H371  109.68  3.000
 G1G  H372  C37  H371  109.14  3.000
 G1G  H373  C37  N17   109.86  3.000
 G1G  H372  C37  N17   109.55  3.000
 G1G  H371  C37  N17   108.56  3.000
 G1G  C16   C15  N17   132.51  3.000
 G1G  C16   C15  C14   120.01  3.000
 G1G  N17   C15  C14   107.48  3.000
 G1G  O16   C16  C15   128.49  3.000
 G1G  O16   C16  N11   121.72  3.000
 G1G  C15   C16  N11   109.78  3.000
 G1G  H463  C46  H462  108.40  3.000
 G1G  H463  C46  H461  108.29  3.000
 G1G  H462  C46  H461  108.71  3.000
 G1G  H463  C46  O42   112.49  3.000
 G1G  H462  C46  O42   107.40  3.000
 G1G  H461  C46  O42   111.45  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
 G1G  CONST_01  N39   C38  N37  C35     0.00   0.0  0
 G1G  CONST_02  C38   N39  C34  C35     0.00   0.0  0
 G1G  CONST_03  C38   N37  C35  C34     0.00   0.0  0
 G1G  CONST_04  N37   C38  N39  C34     0.00   0.0  0
 G1G  CONST_05  N39   C34  C35  N37     0.00   0.0  0
 G1G  CONST_06  C15   N17  C18  N19     0.00   0.0  0
 G1G  CONST_07  N17   C15  C14  N19     0.00   0.0  0
 G1G  CONST_08  N17   C18  N19  C14     0.00   0.0  0
 G1G  CONST_09  C18   N17  C15  C14     0.00   0.0  0
 G1G  CONST_10  C15   C14  N19  C18     0.00   0.0  0
 G1G  CONST_11  C41   N39  C34  N33     0.00   0.0  0
 G1G  CONST_12  C41   N39  C34  C35   180.00   0.0  0
 G1G  CONST_13  C41   N39  C38  N37   180.00   0.0  0
 G1G  CONST_14  N17   C18  N19  C21   180.00   0.0  0
 G1G  CONST_15  C15   C14  N19  C21   180.00   0.0  0
 G1G  CONST_16  N13   C14  N19  C21     0.00   0.0  0
 G1G  CONST_17  N33   C32  N31  C36     0.00   0.0  0
 G1G  CONST_18  C34   N33  C32  N31     0.00   0.0  0
 G1G  CONST_19  C35   C36  N31  C32     0.00   0.0  0
 G1G  CONST_20  N11   C12  N13  C14     0.00   0.0  0
 G1G  CONST_21  C16   N11  C12  N13     0.00   0.0  0
 G1G  CONST_22  C15   C16  N11  C12     0.00   0.0  0
 G1G  CONST_23  C37   N17  C18  N19   180.00   0.0  0
 G1G  CONST_24  C37   N17  C15  C14   180.00   0.0  0
 G1G  CONST_25  C16   C15  N17  C37     0.00   0.0  0
 G1G  CONST_26  C32   N31  C36  O36   180.00   0.0  0
 G1G  CONST_27  N32   C32  N31  C36   180.00   0.0  0
 G1G  CONST_28  C34   N33  C32  N32   180.00   0.0  0
 G1G  CONST_29  N12   C12  N13  C14   180.00   0.0  0
 G1G  CONST_30  O16   C16  N11  C12   180.00   0.0  0
 G1G  CONST_31  C16   N11  C12  N12   180.00   0.0  0
 G1G  CONST_32  H38   C38  N37  C35   180.00   0.0  0
 G1G  CONST_33  H18   C18  N19  C21     0.00   0.0  0
 G1G  CONST_34  HN31  N31  C32  N33   180.00   0.0  0
 G1G  CONST_35  HN11  N11  C12  N13   180.00   0.0  0
 G1G  CONST_36  H321  N32  C32  N31   180.00   0.0  0
 G1G  CONST_38  H121  N12  C12  N13     0.00   0.0  0
 G1G  CONST_39  H122  N12  C12  N13   180.00   0.0  0
 G1G  Var_01    H371  C37  N17  C18    -7.86  30.0  2
 G1G  Var_02    C24   C25  O25  PG   -135.85  30.0  3
 G1G  Var_03    H461  C46  O42  C42   -58.12  30.0  3
 G1G  Var_04    O1A   PA   O45  C45   -57.67  30.0  3
 G1G  Var_05    O2B   PB   O1B  PA    148.55  30.0  3
 G1G  Var_06    O2G   PG   O3A  PB    -93.35  30.0  3
 G1G  Var_07    H451  C45  O45  PA    -33.89  30.0  1

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
 G1G  chir_01  C41  N39  O44  C42  positiv
 G1G  chir_02  C42  O42  C43  C41  positiv
 G1G  chir_03  C43  O43  C44  C42  positiv
 G1G  chir_04  C44  O44  C45  C43  positiv
 G1G  chir_08  C24  C25  C23  O24  positiv
 G1G  chir_09  C23  O23  C22  C24  negativ
 G1G  chir_10  C22  O22  C21  C23  negativ
 G1G  chir_11  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
 G1G  plan-1  O36   0.020
 G1G  plan-1  C36   0.020
 G1G  plan-1  N31   0.020
 G1G  plan-1  C32   0.020
 G1G  plan-1  N32   0.020
 G1G  plan-1  N33   0.020
 G1G  plan-1  C35   0.020
 G1G  plan-1  C34   0.020
 G1G  plan-1  N37   0.020
 G1G  plan-1  C38   0.020
 G1G  plan-1  N39   0.020
 G1G  plan-1  C41   0.020
 G1G  plan-1  HN31  0.020
 G1G  plan-1  H321  0.020
 G1G  plan-1  H322  0.020
 G1G  plan-1  H38   0.020
 G1G  plan-2  C21   0.020
 G1G  plan-2  N19   0.020
 G1G  plan-2  C14   0.020
 G1G  plan-2  N13   0.020
 G1G  plan-2  C12   0.020
 G1G  plan-2  N12   0.020
 G1G  plan-2  N11   0.020
 G1G  plan-2  C18   0.020
 G1G  plan-2  N17   0.020
 G1G  plan-2  C37   0.020
 G1G  plan-2  C15   0.020
 G1G  plan-2  C16   0.020
 G1G  plan-2  O16   0.020
 G1G  plan-2  H121  0.020
 G1G  plan-2  H122  0.020
 G1G  plan-2  HN11  0.020
 G1G  plan-2  H18   0.020

