# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 19:25:25 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(4-amino-N-benzylbenzenesulfonamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5ccc(N)cc5
#
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
 G3G  G3G  N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(4-amino-N-benzylbenzenesulfonamide)  ligand  74  41  .  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_G3G
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
 G3G  C2    C  CR16  0  -0.320   5.8844   1.9684  -1.5052
 G3G  C6    C  CR6   0   0.351   5.5209   3.3248  -1.5713
 G3G  C5    C  CR16  0  -0.320   4.3781   3.7417  -0.8661
 G3G  C20   C  CR16  0  -0.232   3.6325   2.8426  -0.1356
 G3G  C27   C  CR6   0  -0.214   4.0026   1.4998  -0.0883
 G3G  C18   C  CR16  0  -0.236   5.1357   1.0700  -0.7755
 G3G  S9    S  S     0   1.358   2.9857   0.3439   0.7533
 G3G  O40   O  OS    0  -0.651   3.7919  -0.8164   1.1037
 G3G  O11   O  OS    0  -0.650   2.2728   1.0556   1.8057
 G3G  N32   N  N     0  -0.564   1.8435  -0.1858  -0.3334
 G3G  C33   C  CH2   0  -0.406   2.3005  -1.1302  -1.3537
 G3G  C34   C  CR6   0   0.091   1.4811  -2.3951  -1.3933
 G3G  C38   C  CR16  0  -0.257   1.2084  -3.0976  -0.2235
 G3G  C39   C  CR16  0  -0.231   0.4473  -4.2557  -0.2612
 G3G  C37   C  CR16  0  -0.267  -0.0424  -4.7326  -1.4717
 G3G  C36   C  CR16  0  -0.241   0.2390  -4.0456  -2.6443
 G3G  C35   C  CR16  0  -0.305   0.9963  -2.8814  -2.6028
 G3G  C24   C  CH1   0  -0.128   0.7994   0.7769  -0.7041
 G3G  C25   C  CH2   0  -0.342   1.0279   1.5330  -2.0351
 G3G  N22   N  NH1   0  -0.571   0.0581   1.0351  -3.0049
 G3G  C21   C  CH2   0  -0.340  -1.1184   0.7411  -2.2067
 G3G  C23   C  CH1   0  -0.056  -0.5747   0.0941  -0.9195
 G3G  N28   N  N     0  -0.615  -1.4559   0.0058   0.2388
 G3G  C7    C  CH2   0  -0.361  -1.9677  -1.2905   0.6549
 G3G  C12   C  CR6   0   0.116  -1.3043  -1.9186   1.8571
 G3G  C14   C  CR16  0  -0.277  -0.1545  -1.4044   2.4372
 G3G  C30   C  CR16  0  -0.251   0.4515  -2.0594   3.5019
 G3G  C31   C  CR16  0  -0.270  -0.0905  -3.2338   4.0047
 G3G  C29   C  CR16  0  -0.246  -1.2493  -3.7484   3.4351
 G3G  C13   C  CR16  0  -0.291  -1.8493  -3.0932   2.3699
 G3G  S8    S  S     0   1.382  -2.1223   1.3293   0.9699
 G3G  C26   C  CR6   0  -0.240  -3.8377   1.3189   0.5862
 G3G  C17   C  CR16  0  -0.231  -4.7474   0.7592   1.4813
 G3G  C1    C  CR16  0  -0.323  -6.0935   0.7396   1.1851
 G3G  C4    C  CR6   0   0.352  -6.5741   1.2884  -0.0157
 G3G  C3    C  CR16  0  -0.318  -5.6443   1.8634  -0.9013
 G3G  C19   C  CR16  0  -0.232  -4.2994   1.8773  -0.6038
 G3G  O41   O  OS    0  -0.643  -2.0183   1.1467   2.4097
 G3G  O10   O  OS    0  -0.655  -1.5028   2.4983   0.3579
 G3G  N42   N  NH2   0  -0.854  -7.8930   1.2361  -0.3286
 G3G  N43   N  NH2   0  -0.853   6.2795   4.2165  -2.2580
 G3G  H2    H  HCR6  0   0.271   6.7688   1.6248  -2.0270
 G3G  H5    H  HCR6  0   0.272   4.0825   4.7830  -0.8912
 G3G  H20   H  HCR6  0   0.280   2.7621   3.1984   0.3999
 G3G  H18   H  HCR6  0   0.279   5.4508   0.0356  -0.7373
 G3G  H331  H  HCH2  0   0.265   2.3071  -0.6568  -2.3389
 G3G  H332  H  HCH2  0   0.296   3.3380  -1.4024  -1.1621
 G3G  H38   H  HCR6  0   0.254   1.5705  -2.7243   0.7248
 G3G  H39   H  HCR6  0   0.251   0.2298  -4.7811   0.6597
 G3G  H37   H  HCR6  0   0.255  -0.6408  -5.6340  -1.4997
 G3G  H36   H  HCR6  0   0.257  -0.1367  -4.4088  -3.5921
 G3G  H35   H  HCR6  0   0.251   1.2051  -2.3458  -3.5221
 G3G  H24   H  HCH1  0   0.291   0.7166   1.4877   0.1124
 G3G  H251  H  HCH2  0   0.256   0.8366   2.5951  -1.8653
 G3G  H252  H  HCH2  0   0.257   2.0472   1.4560  -2.4139
 G3G  HN22  H  HNH1  0   0.344   0.4004   0.1804  -3.4300
 G3G  H211  H  HCH2  0   0.244  -1.6379   1.6752  -1.9950
 G3G  H212  H  HCH2  0   0.258  -1.8056   0.0816  -2.7365
 G3G  H23   H  HCH1  0   0.287  -0.3866  -0.9490  -1.1663
 G3G  H71   H  HCH2  0   0.273  -3.0486  -1.2352   0.8221
 G3G  H72   H  HCH2  0   0.280  -1.8577  -1.9666  -0.1959
 G3G  H14   H  HCR6  0   0.248   0.2852  -0.4961   2.0556
 G3G  H30   H  HCR6  0   0.246   1.3542  -1.6485   3.9368
 G3G  H31   H  HCR6  0   0.250   0.3825  -3.7439   4.8340
 G3G  H29   H  HCR6  0   0.250  -1.6859  -4.6613   3.8200
 G3G  H13   H  HCR6  0   0.244  -2.7513  -3.5035   1.9288
 G3G  H17   H  HCR6  0   0.282  -4.4125   0.3403   2.4205
 G3G  H1    H  HCR6  0   0.270  -6.7877   0.3012   1.8914
 G3G  H3    H  HCR6  0   0.272  -5.9903   2.3074  -1.8263
 G3G  H19   H  HCR6  0   0.279  -3.6196   2.3440  -1.3041
 G3G  H421  H  HNH2  0   0.395  -8.5551   1.0504   0.4056
 G3G  H422  H  HNH2  0   0.395  -8.2373   1.8323  -1.0617
 G3G  H431  H  HNH2  0   0.394   6.9366   3.8661  -2.9343
 G3G  H432  H  HNH2  0   0.394   5.8786   5.1094  -2.4897

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
 G3G  C2   C6    aromatic  1.406  0.020  1.406
 G3G  C2   C18   aromatic  1.379  0.020  1.379
 G3G  C2   H2    single    0.930  0.020  1.080
 G3G  C6   C5    aromatic  1.406  0.020  1.406
 G3G  C6   N43   single    1.357  0.020  1.357
 G3G  C5   C20   aromatic  1.378  0.020  1.378
 G3G  C5   H5    single    0.930  0.020  1.080
 G3G  C20  C27   aromatic  1.394  0.020  1.394
 G3G  C20  H20   single    0.930  0.020  1.080
 G3G  C27  S9    single    1.755  0.020  1.755
 G3G  C27  C18   aromatic  1.393  0.020  1.393
 G3G  C18  H18   single    0.930  0.020  1.080
 G3G  S9   O11   double    1.457  0.020  1.457
 G3G  S9   N32   single    1.663  0.020  1.663
 G3G  S9   O40   double    1.456  0.020  1.456
 G3G  N32  C24   single    1.468  0.020  1.468
 G3G  N32  C33   single    1.463  0.020  1.463
 G3G  C33  C34   single    1.508  0.020  1.508
 G3G  C33  H331  single    0.970  0.020  1.090
 G3G  C33  H332  single    0.970  0.020  1.090
 G3G  C34  C35   aromatic  1.391  0.020  1.391
 G3G  C34  C38   aromatic  1.392  0.020  1.392
 G3G  C38  C39   aromatic  1.386  0.020  1.386
 G3G  C38  H38   single    0.930  0.020  1.080
 G3G  C39  C37   aromatic  1.390  0.020  1.390
 G3G  C39  H39   single    0.930  0.020  1.080
 G3G  C37  C36   aromatic  1.388  0.020  1.388
 G3G  C37  H37   single    0.930  0.020  1.080
 G3G  C36  C35   aromatic  1.389  0.020  1.389
 G3G  C36  H36   single    0.930  0.020  1.080
 G3G  C35  H35   single    0.930  0.020  1.080
 G3G  C24  C23   single    1.549  0.020  1.549
 G3G  C24  C25   single    1.548  0.020  1.548
 G3G  C24  H24   single    0.970  0.020  1.090
 G3G  C25  N22   single    1.459  0.020  1.459
 G3G  C25  H251  single    0.970  0.020  1.090
 G3G  C25  H252  single    0.970  0.020  1.090
 G3G  N22  C21   single    1.452  0.020  1.452
 G3G  N22  HN22  single    0.890  0.020  1.040
 G3G  C21  C23   single    1.540  0.020  1.540
 G3G  C21  H211  single    0.970  0.020  1.090
 G3G  C21  H212  single    0.970  0.020  1.090
 G3G  C23  N28   single    1.458  0.020  1.458
 G3G  C23  H23   single    0.970  0.020  1.090
 G3G  N28  S8    single    1.652  0.020  1.652
 G3G  N28  C7    single    1.455  0.020  1.455
 G3G  C7   C12   single    1.510  0.020  1.510
 G3G  C7   H71   single    0.970  0.020  1.090
 G3G  C7   H72   single    0.970  0.020  1.090
 G3G  C12  C13   aromatic  1.393  0.020  1.393
 G3G  C12  C14   aromatic  1.387  0.020  1.387
 G3G  C14  C30   aromatic  1.389  0.020  1.389
 G3G  C14  H14   single    0.930  0.020  1.080
 G3G  C30  C31   aromatic  1.388  0.020  1.388
 G3G  C30  H30   single    0.930  0.020  1.080
 G3G  C31  C29   aromatic  1.390  0.020  1.390
 G3G  C31  H31   single    0.930  0.020  1.080
 G3G  C29  C13   aromatic  1.387  0.020  1.387
 G3G  C29  H29   single    0.930  0.020  1.080
 G3G  C13  H13   single    0.930  0.020  1.080
 G3G  S8   O41   double    1.455  0.020  1.455
 G3G  S8   C26   single    1.758  0.020  1.758
 G3G  S8   O10   double    1.458  0.020  1.458
 G3G  C26  C17   aromatic  1.394  0.020  1.394
 G3G  C26  C19   aromatic  1.393  0.020  1.393
 G3G  C17  C1    aromatic  1.378  0.020  1.378
 G3G  C17  H17   single    0.930  0.020  1.080
 G3G  C1   C4    aromatic  1.405  0.020  1.405
 G3G  C1   H1    single    0.930  0.020  1.080
 G3G  C4   N42   single    1.357  0.020  1.357
 G3G  C4   C3    aromatic  1.407  0.020  1.407
 G3G  C3   C19   aromatic  1.377  0.020  1.377
 G3G  C3   H3    single    0.930  0.020  1.080
 G3G  C19  H19   single    0.930  0.020  1.080
 G3G  N42  H421  single    0.890  0.020  1.040
 G3G  N42  H422  single    0.890  0.020  1.040
 G3G  N43  H431  single    0.890  0.020  1.040
 G3G  N43  H432  single    0.890  0.020  1.040

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
 G3G  H2    C2   C18   119.46  3.000
 G3G  H2    C2   C6    119.65  3.000
 G3G  C18   C2   C6    120.88  3.000
 G3G  N43   C6   C5    120.88  3.000
 G3G  N43   C6   C2    120.88  3.000
 G3G  C5    C6   C2    118.20  3.000
 G3G  H5    C5   C20   119.48  3.000
 G3G  H5    C5   C6    119.70  3.000
 G3G  C20   C5   C6    120.82  3.000
 G3G  H20   C20  C27   120.91  3.000
 G3G  H20   C20  C5    118.90  3.000
 G3G  C27   C20  C5    120.20  3.000
 G3G  S9    C27  C18   120.32  3.000
 G3G  C18   C27  C20   119.77  3.000
 G3G  S9    C27  C20   119.81  3.000
 G3G  H18   C18  C27   120.96  3.000
 G3G  H18   C18  C2    118.92  3.000
 G3G  C27   C18  C2    120.12  3.000
 G3G  N32   S9   O11   106.95  3.000
 G3G  N32   S9   O40   106.48  3.000
 G3G  O11   S9   O40   119.11  3.000
 G3G  O40   S9   C27   108.64  3.000
 G3G  N32   S9   C27   107.13  3.000
 G3G  O11   S9   C27   107.96  3.000
 G3G  C24   N32  C33   117.99  3.000
 G3G  C33   N32  S9    116.53  3.000
 G3G  C24   N32  S9    116.40  3.000
 G3G  H332  C33  H331  105.12  3.000
 G3G  H332  C33  C34   108.21  3.000
 G3G  H331  C33  C34   110.05  3.000
 G3G  H332  C33  N32   109.63  3.000
 G3G  H331  C33  N32   110.54  3.000
 G3G  C34   C33  N32   112.96  3.000
 G3G  C35   C34  C38   119.09  3.000
 G3G  C38   C34  C33   120.53  3.000
 G3G  C35   C34  C33   120.38  3.000
 G3G  H38   C38  C39   119.74  3.000
 G3G  H38   C38  C34   119.82  3.000
 G3G  C39   C38  C34   120.43  3.000
 G3G  H39   C39  C37   120.24  3.000
 G3G  H39   C39  C38   119.52  3.000
 G3G  C37   C39  C38   120.24  3.000
 G3G  H37   C37  C36   120.16  3.000
 G3G  H37   C37  C39   120.20  3.000
 G3G  C36   C37  C39   119.64  3.000
 G3G  H36   C36  C35   119.77  3.000
 G3G  H36   C36  C37   120.23  3.000
 G3G  C35   C36  C37   120.00  3.000
 G3G  H35   C35  C36   119.58  3.000
 G3G  H35   C35  C34   119.83  3.000
 G3G  C36   C35  C34   120.59  3.000
 G3G  H24   C24  C23   108.99  3.000
 G3G  H24   C24  C25   109.77  3.000
 G3G  C23   C24  C25   103.10  3.000
 G3G  H24   C24  N32   107.08  3.000
 G3G  C25   C24  N32   115.63  3.000
 G3G  C23   C24  N32   112.14  3.000
 G3G  H252  C25  H251  106.64  3.000
 G3G  H252  C25  N22   111.50  3.000
 G3G  H251  C25  N22   108.58  3.000
 G3G  H252  C25  C24   113.72  3.000
 G3G  H251  C25  C24   108.38  3.000
 G3G  N22   C25  C24   107.87  3.000
 G3G  HN22  N22  C21   109.47  3.000
 G3G  HN22  N22  C25   109.99  3.000
 G3G  C21   N22  C25   104.03  3.000
 G3G  H212  C21  H211  108.22  3.000
 G3G  H212  C21  C23   112.01  3.000
 G3G  H211  C21  C23   111.47  3.000
 G3G  H212  C21  N22   111.49  3.000
 G3G  H211  C21  N22   108.64  3.000
 G3G  C23   C21  N22   104.98  3.000
 G3G  H23   C23  N28   103.10  3.000
 G3G  H23   C23  C21   105.91  3.000
 G3G  N28   C23  C21   118.43  3.000
 G3G  H23   C23  C24   107.49  3.000
 G3G  N28   C23  C24   116.88  3.000
 G3G  C21   C23  C24   104.13  3.000
 G3G  S8    N28  C7    116.45  3.000
 G3G  C7    N28  C23   119.59  3.000
 G3G  S8    N28  C23   123.15  3.000
 G3G  H72   C7   H71   104.45  3.000
 G3G  H72   C7   C12   108.57  3.000
 G3G  H71   C7   C12   109.46  3.000
 G3G  H72   C7   N28   107.06  3.000
 G3G  H71   C7   N28   110.24  3.000
 G3G  C12   C7   N28   116.35  3.000
 G3G  C13   C12  C14   118.89  3.000
 G3G  C14   C12  C7    122.90  3.000
 G3G  C13   C12  C7    118.17  3.000
 G3G  H14   C14  C30   119.36  3.000
 G3G  H14   C14  C12   120.14  3.000
 G3G  C30   C14  C12   120.50  3.000
 G3G  H30   C30  C31   120.08  3.000
 G3G  H30   C30  C14   119.51  3.000
 G3G  C31   C30  C14   120.42  3.000
 G3G  H31   C31  C29   120.25  3.000
 G3G  H31   C31  C30   120.38  3.000
 G3G  C29   C31  C30   119.37  3.000
 G3G  H29   C29  C13   119.80  3.000
 G3G  H29   C29  C31   120.18  3.000
 G3G  C13   C29  C31   120.03  3.000
 G3G  H13   C13  C29   119.55  3.000
 G3G  H13   C13  C12   119.66  3.000
 G3G  C29   C13  C12   120.79  3.000
 G3G  O10   S8   O41   119.06  3.000
 G3G  O10   S8   C26   109.13  3.000
 G3G  O41   S8   C26   106.56  3.000
 G3G  O10   S8   N28   106.57  3.000
 G3G  C26   S8   N28   106.99  3.000
 G3G  O41   S8   N28   107.97  3.000
 G3G  C19   C26  C17   119.55  3.000
 G3G  C19   C26  S8    120.50  3.000
 G3G  C17   C26  S8    119.95  3.000
 G3G  H17   C17  C1    118.91  3.000
 G3G  H17   C17  C26   120.74  3.000
 G3G  C1    C17  C26   120.35  3.000
 G3G  H1    C1   C4    119.75  3.000
 G3G  H1    C1   C17   119.45  3.000
 G3G  C4    C1   C17   120.80  3.000
 G3G  N42   C4   C3    120.87  3.000
 G3G  C3    C4   C1    118.14  3.000
 G3G  N42   C4   C1    120.97  3.000
 G3G  H3    C3   C19   119.49  3.000
 G3G  H3    C3   C4    119.61  3.000
 G3G  C19   C3   C4    120.90  3.000
 G3G  H19   C19  C3    118.57  3.000
 G3G  H19   C19  C26   121.16  3.000
 G3G  C3    C19  C26   120.26  3.000
 G3G  H422  N42  H421  114.59  3.000
 G3G  H422  N42  C4    118.56  3.000
 G3G  H421  N42  C4    118.60  3.000
 G3G  H432  N43  H431  114.50  3.000
 G3G  H432  N43  C6    118.49  3.000
 G3G  H431  N43  C6    118.45  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
 G3G  CONST_01  C20  C5   C6   C2     0.00   0.0  0
 G3G  CONST_02  C20  C27  C18  C2     0.00   0.0  0
 G3G  CONST_03  C27  C18  C2   C6     0.00   0.0  0
 G3G  CONST_04  C27  C20  C5   C6     0.00   0.0  0
 G3G  CONST_05  C18  C2   C6   C5     0.00   0.0  0
 G3G  CONST_06  C18  C27  C20  C5     0.00   0.0  0
 G3G  CONST_07  C37  C36  C35  C34    0.00   0.0  0
 G3G  CONST_08  C37  C39  C38  C34    0.00   0.0  0
 G3G  CONST_09  C36  C35  C34  C38    0.00   0.0  0
 G3G  CONST_10  C36  C37  C39  C38    0.00   0.0  0
 G3G  CONST_11  C35  C34  C38  C39    0.00   0.0  0
 G3G  CONST_12  C35  C36  C37  C39    0.00   0.0  0
 G3G  CONST_13  C31  C29  C13  C12    0.00   0.0  0
 G3G  CONST_14  C31  C30  C14  C12    0.00   0.0  0
 G3G  CONST_15  C29  C13  C12  C14    0.00   0.0  0
 G3G  CONST_16  C29  C31  C30  C14    0.00   0.0  0
 G3G  CONST_17  C13  C12  C14  C30    0.00   0.0  0
 G3G  CONST_18  C13  C29  C31  C30    0.00   0.0  0
 G3G  CONST_19  C4   C1   C17  C26    0.00   0.0  0
 G3G  CONST_20  C4   C3   C19  C26    0.00   0.0  0
 G3G  CONST_21  C3   C19  C26  C17    0.00   0.0  0
 G3G  CONST_22  C3   C4   C1   C17    0.00   0.0  0
 G3G  CONST_23  C19  C26  C17  C1     0.00   0.0  0
 G3G  CONST_24  C19  C3   C4   C1     0.00   0.0  0
 G3G  CONST_25  S9   C27  C18  C2   180.00   0.0  0
 G3G  CONST_26  S9   C27  C20  C5   180.00   0.0  0
 G3G  CONST_27  N43  C6   C5   C20  180.00   0.0  0
 G3G  CONST_28  N43  C6   C2   C18  180.00   0.0  0
 G3G  CONST_29  C36  C35  C34  C33  180.00   0.0  0
 G3G  CONST_30  C39  C38  C34  C33  180.00   0.0  0
 G3G  CONST_31  C29  C13  C12  C7   180.00   0.0  0
 G3G  CONST_32  C30  C14  C12  C7   180.00   0.0  0
 G3G  CONST_33  C1   C17  C26  S8   180.00   0.0  0
 G3G  CONST_34  C3   C19  C26  S8   180.00   0.0  0
 G3G  CONST_35  N42  C4   C1   C17  180.00   0.0  0
 G3G  CONST_36  N42  C4   C3   C19  180.00   0.0  0
 G3G  CONST_37  H5   C5   C6   C2   180.00   0.0  0
 G3G  CONST_38  H18  C18  C2   C6   180.00   0.0  0
 G3G  CONST_39  H20  C20  C5   C6   180.00   0.0  0
 G3G  CONST_40  H2   C2   C6   C5   180.00   0.0  0
 G3G  CONST_41  H36  C36  C35  C34  180.00   0.0  0
 G3G  CONST_42  H39  C39  C38  C34  180.00   0.0  0
 G3G  CONST_43  H35  C35  C34  C38  180.00   0.0  0
 G3G  CONST_44  H37  C37  C39  C38  180.00   0.0  0
 G3G  CONST_45  H38  C38  C39  C37  180.00   0.0  0
 G3G  CONST_46  H29  C29  C13  C12  180.00   0.0  0
 G3G  CONST_47  H30  C30  C14  C12  180.00   0.0  0
 G3G  CONST_48  H13  C13  C12  C14  180.00   0.0  0
 G3G  CONST_49  H31  C31  C30  C14  180.00   0.0  0
 G3G  CONST_50  H14  C14  C30  C31  180.00   0.0  0
 G3G  CONST_51  H1   C1   C17  C26  180.00   0.0  0
 G3G  CONST_52  H3   C3   C19  C26  180.00   0.0  0
 G3G  CONST_53  H19  C19  C26  C17  180.00   0.0  0
 G3G  CONST_54  H17  C17  C1   C4   180.00   0.0  0
 G3G  Var_01    C21  N22  C25  C24   33.98  30.0  1
 G3G  Var_02    C23  C21  N22  C25  -40.79  30.0  1
 G3G  Var_03    O11  S9   C27  C20  -27.91  30.0  2
 G3G  Var_04    C24  N32  S9   C27  -71.48  30.0  3
 G3G  Var_05    C35  C34  C33  N32  131.45  30.0  2
 G3G  Var_06    C26  S8   N28  C23  108.72  30.0  3
 G3G  Var_07    C12  C7   N28  C23  102.82  30.0  3
 G3G  Var_08    C17  C26  S8   N28   95.53  30.0  2
 G3G  Var_09    C13  C12  C7   N28  173.68  30.0  2

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
 G3G  chir_01  C24  N32  C23  C25  positiv
 G3G  chir_02  C23  N28  C24  C21  positiv

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
 G3G  plan-1  C2    0.020
 G3G  plan-1  C6    0.020
 G3G  plan-1  C5    0.020
 G3G  plan-1  C20   0.020
 G3G  plan-1  C27   0.020
 G3G  plan-1  C18   0.020
 G3G  plan-1  S9    0.020
 G3G  plan-1  N43   0.020
 G3G  plan-1  H2    0.020
 G3G  plan-1  H5    0.020
 G3G  plan-1  H20   0.020
 G3G  plan-1  H18   0.020
 G3G  plan-2  C33   0.020
 G3G  plan-2  C34   0.020
 G3G  plan-2  C38   0.020
 G3G  plan-2  C39   0.020
 G3G  plan-2  C37   0.020
 G3G  plan-2  C36   0.020
 G3G  plan-2  C35   0.020
 G3G  plan-2  H38   0.020
 G3G  plan-2  H39   0.020
 G3G  plan-2  H37   0.020
 G3G  plan-2  H36   0.020
 G3G  plan-2  H35   0.020
 G3G  plan-3  C7    0.020
 G3G  plan-3  C12   0.020
 G3G  plan-3  C14   0.020
 G3G  plan-3  C30   0.020
 G3G  plan-3  C31   0.020
 G3G  plan-3  C29   0.020
 G3G  plan-3  C13   0.020
 G3G  plan-3  H14   0.020
 G3G  plan-3  H30   0.020
 G3G  plan-3  H31   0.020
 G3G  plan-3  H29   0.020
 G3G  plan-3  H13   0.020
 G3G  plan-4  S8    0.020
 G3G  plan-4  C26   0.020
 G3G  plan-4  C17   0.020
 G3G  plan-4  C1    0.020
 G3G  plan-4  C4    0.020
 G3G  plan-4  C3    0.020
 G3G  plan-4  C19   0.020
 G3G  plan-4  N42   0.020
 G3G  plan-4  H17   0.020
 G3G  plan-4  H1    0.020
 G3G  plan-4  H3    0.020
 G3G  plan-4  H19   0.020
 G3G  plan-5  C4    0.020
 G3G  plan-5  N42   0.020
 G3G  plan-5  H421  0.020
 G3G  plan-5  H422  0.020
 G3G  plan-6  C6    0.020
 G3G  plan-6  N43   0.020
 G3G  plan-6  H431  0.020
 G3G  plan-6  H432  0.020

