# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 13:31:36 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzylbenzenesulfonamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=[S](=O)(N(Cc1ccccc1)[C@H]2CNC[C@@H]2N(Cc3ccccc3)[S](=O)(=O)c4ccccc4)c5ccccc5
#
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
 G0G  G0G  N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzylbenzenesulfonamide)  ligand  70  39  .  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_G0G
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
 G0G  O10   O  OS    0  -0.641  -1.1885  -0.5525  -2.7037
 G0G  S8    S  S     0   1.393  -2.0980   0.1680  -1.8282
 G0G  N28   N  N     0  -0.595  -1.3370   0.4523  -0.4011
 G0G  C7    C  CH2   0  -0.402  -1.8784   1.4840   0.4897
 G0G  C12   C  CR6   0   0.112  -2.2238   0.9629   1.8619
 G0G  C13   C  CR16  0  -0.276  -3.2365   0.0245   2.0498
 G0G  C29   C  CR16  0  -0.245  -3.5378  -0.4456   3.3186
 G0G  C31   C  CR16  0  -0.265  -2.8288   0.0161   4.4220
 G0G  C30   C  CR16  0  -0.242  -1.8185   0.9497   4.2458
 G0G  C14   C  CR16  0  -0.297  -1.5186   1.4162   2.9714
 G0G  C23   C  CH1   0  -0.060  -0.2468  -0.3608   0.1513
 G0G  C21   C  CH2   0  -0.298  -0.5950  -1.8115   0.5024
 G0G  N22   N  NH1   0  -0.599  -0.0228  -2.5757  -0.5917
 G0G  C25   C  CH2   0  -0.286   1.2891  -1.9986  -0.8179
 G0G  C24   C  CH1   0  -0.067   1.0218  -0.4849  -0.7358
 G0G  N32   N  N     0  -0.598   2.1545   0.3535  -0.3466
 G0G  S9    S  S     0   1.367   3.0919   0.0281   0.9588
 G0G  O11   O  OS    0  -0.638   2.2738  -0.6439   1.9569
 G0G  C27   C  CR6   0  -0.165   4.3483  -1.1128   0.4296
 G0G  C18   C  CR16  0  -0.236   5.2413  -0.7104  -0.5567
 G0G  C2    C  CR16  0  -0.242   6.2380  -1.5836  -0.9602
 G0G  C6    C  CR16  0  -0.238   6.3463  -2.8390  -0.3730
 G0G  C5    C  CR16  0  -0.246   5.4567  -3.2235   0.6196
 G0G  C20   C  CR16  0  -0.244   4.4499  -2.3594   1.0288
 G0G  O40   O  OS    0  -0.645   3.7870   1.2570   1.3165
 G0G  C33   C  CH2   0  -0.437   2.4157   1.5382  -1.1671
 G0G  C34   C  CR6   0   0.153   1.4139   2.6458  -0.9540
 G0G  C35   C  CR16  0  -0.296   0.4662   2.9301  -1.9292
 G0G  C36   C  CR16  0  -0.223  -0.4398   3.9700  -1.7587
 G0G  C37   C  CR16  0  -0.269  -0.4034   4.7393  -0.6058
 G0G  C39   C  CR16  0  -0.247   0.5327   4.4542   0.3826
 G0G  C38   C  CR16  0  -0.302   1.4300   3.4107   0.2127
 G0G  O41   O  OS    0  -0.645  -2.6560   1.4331  -2.2820
 G0G  C26   C  CR6   0  -0.200  -3.4787  -0.9053  -1.5113
 G0G  C19   C  CR16  0  -0.241  -3.2792  -2.2803  -1.4931
 G0G  C3    C  CR16  0  -0.248  -4.3544  -3.1113  -1.2181
 G0G  C4    C  CR16  0  -0.234  -5.6112  -2.5728  -0.9715
 G0G  C1    C  CR16  0  -0.241  -5.7998  -1.1977  -1.0040
 G0G  C17   C  CR16  0  -0.259  -4.7332  -0.3543  -1.2801
 G0G  H71   H  HCH2  0   0.288  -1.1374   2.2811   0.5735
 G0G  H72   H  HCH2  0   0.282  -2.7569   1.9386   0.0346
 G0G  H13   H  HCR6  0   0.256  -3.7990  -0.3429   1.1997
 G0G  H29   H  HCR6  0   0.256  -4.3300  -1.1719   3.4475
 G0G  H31   H  HCR6  0   0.257  -3.0636  -0.3521   5.4122
 G0G  H30   H  HCR6  0   0.257  -1.2568   1.3115   5.0972
 G0G  H14   H  HCR6  0   0.250  -0.7233   2.1415   2.8412
 G0G  H23   H  HCH1  0   0.288   0.0248   0.1611   1.0648
 G0G  H211  H  HCH2  0   0.230  -0.1441  -2.0515   1.4739
 G0G  H212  H  HCH2  0   0.243  -1.6678  -1.9765   0.5951
 G0G  HN22  H  HNH1  0   0.359   0.0431  -3.5595  -0.3672
 G0G  H251  H  HCH2  0   0.217   2.0165  -2.3225  -0.0679
 G0G  H252  H  HCH2  0   0.245   1.6867  -2.2746  -1.7956
 G0G  H24   H  HCH1  0   0.297   0.7792  -0.1492  -1.7384
 G0G  H18   H  HCR6  0   0.283   5.1706   0.2676  -1.0157
 G0G  H2    H  HCR6  0   0.274   6.9334  -1.2818  -1.7317
 G0G  H6    H  HCR6  0   0.272   7.1259  -3.5177  -0.6924
 G0G  H5    H  HCR6  0   0.273   5.5421  -4.1986   1.0796
 G0G  H20   H  HCR6  0   0.286   3.7558  -2.6646   1.7997
 G0G  H331  H  HCH2  0   0.289   3.4186   1.9092  -0.9649
 G0G  H332  H  HCH2  0   0.281   2.4090   1.2256  -2.2135
 G0G  H35   H  HCR6  0   0.248   0.4358   2.3355  -2.8347
 G0G  H36   H  HCR6  0   0.250  -1.1744   4.1736  -2.5263
 G0G  H37   H  HCR6  0   0.255  -1.1040   5.5535  -0.4731
 G0G  H39   H  HCR6  0   0.255   0.5626   5.0477   1.2874
 G0G  H38   H  HCR6  0   0.254   2.1568   3.2004   0.9867
 G0G  H19   H  HCR6  0   0.301  -2.2952  -2.6962  -1.6730
 G0G  H3    H  HCR6  0   0.270  -4.2097  -4.1832  -1.1996
 G0G  H4    H  HCR6  0   0.271  -6.4460  -3.2269  -0.7575
 G0G  H1    H  HCR6  0   0.272  -6.7791  -0.7776  -0.8182
 G0G  H17   H  HCR6  0   0.284  -4.8849   0.7162  -1.3072

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
 G0G  O10  S8    double    1.454  0.020  1.454
 G0G  S8   C26   single    1.777  0.020  1.777
 G0G  S8   O41   double    1.455  0.020  1.455
 G0G  S8   N28   single    1.642  0.020  1.642
 G0G  N28  C7    single    1.467  0.020  1.467
 G0G  N28  C23   single    1.468  0.020  1.468
 G0G  C7   C12   single    1.508  0.020  1.508
 G0G  C7   H71   single    0.970  0.020  1.090
 G0G  C7   H72   single    0.970  0.020  1.090
 G0G  C12  C14   aromatic  1.391  0.020  1.391
 G0G  C12  C13   aromatic  1.393  0.020  1.393
 G0G  C13  C29   aromatic  1.386  0.020  1.386
 G0G  C13  H13   single    0.930  0.020  1.080
 G0G  C29  C31   aromatic  1.390  0.020  1.390
 G0G  C29  H29   single    0.930  0.020  1.080
 G0G  C31  C30   aromatic  1.387  0.020  1.387
 G0G  C31  H31   single    0.930  0.020  1.080
 G0G  C30  C14   aromatic  1.390  0.020  1.390
 G0G  C30  H30   single    0.930  0.020  1.080
 G0G  C14  H14   single    0.930  0.020  1.080
 G0G  C23  C21   single    1.533  0.020  1.533
 G0G  C23  C24   single    1.553  0.020  1.553
 G0G  C23  H23   single    0.970  0.020  1.090
 G0G  C21  N22   single    1.452  0.020  1.452
 G0G  C21  H211  single    0.970  0.020  1.090
 G0G  C21  H212  single    0.970  0.020  1.090
 G0G  N22  C25   single    1.451  0.020  1.451
 G0G  N22  HN22  single    0.890  0.020  1.040
 G0G  C25  C24   single    1.539  0.020  1.539
 G0G  C25  H251  single    0.970  0.020  1.090
 G0G  C25  H252  single    0.970  0.020  1.090
 G0G  C24  N32   single    1.462  0.020  1.462
 G0G  C24  H24   single    0.970  0.020  1.090
 G0G  N32  C33   single    1.465  0.020  1.465
 G0G  N32  S9    single    1.640  0.020  1.640
 G0G  S9   O11   double    1.455  0.020  1.455
 G0G  S9   C27   single    1.778  0.020  1.778
 G0G  S9   O40   double    1.456  0.020  1.456
 G0G  C27  C18   aromatic  1.390  0.020  1.390
 G0G  C27  C20   aromatic  1.387  0.020  1.387
 G0G  C18  C2    aromatic  1.385  0.020  1.385
 G0G  C18  H18   single    0.930  0.020  1.080
 G0G  C2   C6    aromatic  1.390  0.020  1.390
 G0G  C2   H2    single    0.930  0.020  1.080
 G0G  C6   C5    aromatic  1.387  0.020  1.387
 G0G  C6   H6    single    0.930  0.020  1.080
 G0G  C5   C20   aromatic  1.388  0.020  1.388
 G0G  C5   H5    single    0.930  0.020  1.080
 G0G  C20  H20   single    0.930  0.020  1.080
 G0G  C33  C34   single    1.509  0.020  1.509
 G0G  C33  H331  single    0.970  0.020  1.090
 G0G  C33  H332  single    0.970  0.020  1.090
 G0G  C34  C38   aromatic  1.395  0.020  1.395
 G0G  C34  C35   aromatic  1.389  0.020  1.389
 G0G  C35  C36   aromatic  1.390  0.020  1.390
 G0G  C35  H35   single    0.930  0.020  1.080
 G0G  C36  C37   aromatic  1.386  0.020  1.386
 G0G  C36  H36   single    0.930  0.020  1.080
 G0G  C37  C39   aromatic  1.391  0.020  1.391
 G0G  C37  H37   single    0.930  0.020  1.080
 G0G  C39  C38   aromatic  1.387  0.020  1.387
 G0G  C39  H39   single    0.930  0.020  1.080
 G0G  C38  H38   single    0.930  0.020  1.080
 G0G  C26  C17   aromatic  1.390  0.020  1.390
 G0G  C26  C19   aromatic  1.390  0.020  1.390
 G0G  C19  C3    aromatic  1.387  0.020  1.387
 G0G  C19  H19   single    0.930  0.020  1.080
 G0G  C3   C4    aromatic  1.389  0.020  1.389
 G0G  C3   H3    single    0.930  0.020  1.080
 G0G  C4   C1    aromatic  1.388  0.020  1.388
 G0G  C4   H4    single    0.930  0.020  1.080
 G0G  C1   C17   aromatic  1.388  0.020  1.388
 G0G  C1   H1    single    0.930  0.020  1.080
 G0G  C17  H17   single    0.930  0.020  1.080

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
 G0G  C26   S8   O41   106.42  3.000
 G0G  O41   S8   N28   107.35  3.000
 G0G  C26   S8   N28   108.04  3.000
 G0G  N28   S8   O10   108.62  3.000
 G0G  O41   S8   O10   118.88  3.000
 G0G  C26   S8   O10   107.10  3.000
 G0G  C23   N28  C7    115.80  3.000
 G0G  C23   N28  S8    125.12  3.000
 G0G  C7    N28  S8    118.59  3.000
 G0G  H72   C7   H71   105.95  3.000
 G0G  H72   C7   C12   109.87  3.000
 G0G  H71   C7   C12   109.76  3.000
 G0G  H72   C7   N28   109.73  3.000
 G0G  H71   C7   N28   108.04  3.000
 G0G  C12   C7   N28   113.22  3.000
 G0G  C14   C12  C13   118.72  3.000
 G0G  C13   C12  C7    121.46  3.000
 G0G  C14   C12  C7    119.82  3.000
 G0G  H13   C13  C29   119.36  3.000
 G0G  H13   C13  C12   119.99  3.000
 G0G  C29   C13  C12   120.65  3.000
 G0G  H29   C29  C31   120.10  3.000
 G0G  H29   C29  C13   119.71  3.000
 G0G  C31   C29  C13   120.19  3.000
 G0G  H31   C31  C30   120.22  3.000
 G0G  H31   C31  C29   120.17  3.000
 G0G  C30   C31  C29   119.62  3.000
 G0G  H30   C30  C14   119.81  3.000
 G0G  H30   C30  C31   120.21  3.000
 G0G  C14   C30  C31   119.98  3.000
 G0G  H14   C14  C30   119.54  3.000
 G0G  H14   C14  C12   119.62  3.000
 G0G  C30   C14  C12   120.85  3.000
 G0G  H23   C23  C24   108.33  3.000
 G0G  H23   C23  C21   108.60  3.000
 G0G  C24   C23  C21   103.93  3.000
 G0G  H23   C23  N28   103.65  3.000
 G0G  C24   C23  N28   115.85  3.000
 G0G  C21   C23  N28   116.22  3.000
 G0G  H212  C21  H211  107.22  3.000
 G0G  H212  C21  N22   111.87  3.000
 G0G  H211  C21  N22   112.95  3.000
 G0G  H212  C21  C23   112.74  3.000
 G0G  H211  C21  C23   108.44  3.000
 G0G  N22   C21  C23   103.65  3.000
 G0G  HN22  N22  C25   111.26  3.000
 G0G  HN22  N22  C21   111.74  3.000
 G0G  C25   N22  C21   105.33  3.000
 G0G  H252  C25  H251  107.29  3.000
 G0G  H252  C25  C24   111.10  3.000
 G0G  H251  C25  C24   111.72  3.000
 G0G  H252  C25  N22   111.63  3.000
 G0G  H251  C25  N22   112.12  3.000
 G0G  C24   C25  N22   103.05  3.000
 G0G  H24   C24  N32   103.99  3.000
 G0G  H24   C24  C25   107.09  3.000
 G0G  N32   C24  C25   116.33  3.000
 G0G  H24   C24  C23   108.70  3.000
 G0G  N32   C24  C23   115.79  3.000
 G0G  C25   C24  C23   104.53  3.000
 G0G  C33   N32  S9    120.30  3.000
 G0G  S9    N32  C24   122.75  3.000
 G0G  C33   N32  C24   116.93  3.000
 G0G  O40   S9   C27   106.10  3.000
 G0G  O40   S9   O11   119.31  3.000
 G0G  C27   S9   O11   107.77  3.000
 G0G  O40   S9   N32   107.51  3.000
 G0G  C27   S9   N32   107.12  3.000
 G0G  O11   S9   N32   108.44  3.000
 G0G  C20   C27  C18   121.32  3.000
 G0G  C20   C27  S9    120.00  3.000
 G0G  C18   C27  S9    118.65  3.000
 G0G  H18   C18  C2    119.54  3.000
 G0G  H18   C18  C27   121.36  3.000
 G0G  C2    C18  C27   119.10  3.000
 G0G  H2    C2   C6    120.21  3.000
 G0G  H2    C2   C18   119.63  3.000
 G0G  C6    C2   C18   120.15  3.000
 G0G  H6    C6   C5    119.97  3.000
 G0G  H6    C6   C2    119.86  3.000
 G0G  C5    C6   C2    120.17  3.000
 G0G  H5    C5   C20   119.54  3.000
 G0G  H5    C5   C6    120.24  3.000
 G0G  C20   C5   C6    120.23  3.000
 G0G  H20   C20  C5    120.00  3.000
 G0G  H20   C20  C27   120.98  3.000
 G0G  C5    C20  C27   119.02  3.000
 G0G  H332  C33  H331  106.34  3.000
 G0G  H332  C33  C34   109.96  3.000
 G0G  H331  C33  C34   109.60  3.000
 G0G  H332  C33  N32   107.71  3.000
 G0G  H331  C33  N32   109.63  3.000
 G0G  C34   C33  N32   113.35  3.000
 G0G  C38   C34  C35   118.86  3.000
 G0G  C35   C34  C33   120.27  3.000
 G0G  C38   C34  C33   120.86  3.000
 G0G  H35   C35  C36   119.66  3.000
 G0G  H35   C35  C34   119.56  3.000
 G0G  C36   C35  C34   120.78  3.000
 G0G  H36   C36  C37   120.23  3.000
 G0G  H36   C36  C35   119.76  3.000
 G0G  C37   C36  C35   120.01  3.000
 G0G  H37   C37  C39   120.18  3.000
 G0G  H37   C37  C36   120.16  3.000
 G0G  C39   C37  C36   119.66  3.000
 G0G  H39   C39  C38   119.81  3.000
 G0G  H39   C39  C37   120.01  3.000
 G0G  C38   C39  C37   120.18  3.000
 G0G  H38   C38  C39   119.54  3.000
 G0G  H38   C38  C34   119.95  3.000
 G0G  C39   C38  C34   120.50  3.000
 G0G  C17   C26  C19   121.32  3.000
 G0G  C19   C26  S8    119.24  3.000
 G0G  C17   C26  S8    119.44  3.000
 G0G  H19   C19  C3    120.48  3.000
 G0G  H19   C19  C26   120.54  3.000
 G0G  C3    C19  C26   118.97  3.000
 G0G  H3    C3   C4    120.14  3.000
 G0G  H3    C3   C19   119.57  3.000
 G0G  C4    C3   C19   120.29  3.000
 G0G  H4    C4   C1    119.91  3.000
 G0G  H4    C4   C3    119.91  3.000
 G0G  C1    C4   C3    120.18  3.000
 G0G  H1    C1   C17   119.60  3.000
 G0G  H1    C1   C4    120.25  3.000
 G0G  C17   C1   C4    120.15  3.000
 G0G  H17   C17  C1    119.92  3.000
 G0G  H17   C17  C26   120.99  3.000
 G0G  C1    C17  C26   119.08  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
 G0G  CONST_01  C31  C30  C14  C12     0.00   0.0  0
 G0G  CONST_02  C31  C29  C13  C12     0.00   0.0  0
 G0G  CONST_03  C30  C14  C12  C13     0.00   0.0  0
 G0G  CONST_04  C30  C31  C29  C13     0.00   0.0  0
 G0G  CONST_05  C14  C12  C13  C29     0.00   0.0  0
 G0G  CONST_06  C14  C30  C31  C29     0.00   0.0  0
 G0G  CONST_07  C6   C2   C18  C27     0.00   0.0  0
 G0G  CONST_08  C6   C5   C20  C27     0.00   0.0  0
 G0G  CONST_09  C5   C20  C27  C18     0.00   0.0  0
 G0G  CONST_10  C5   C6   C2   C18     0.00   0.0  0
 G0G  CONST_11  C20  C27  C18  C2      0.00   0.0  0
 G0G  CONST_12  C20  C5   C6   C2      0.00   0.0  0
 G0G  CONST_13  C37  C39  C38  C34     0.00   0.0  0
 G0G  CONST_14  C37  C36  C35  C34     0.00   0.0  0
 G0G  CONST_15  C39  C38  C34  C35     0.00   0.0  0
 G0G  CONST_16  C39  C37  C36  C35     0.00   0.0  0
 G0G  CONST_17  C38  C34  C35  C36     0.00   0.0  0
 G0G  CONST_18  C38  C39  C37  C36     0.00   0.0  0
 G0G  CONST_19  C4   C1   C17  C26     0.00   0.0  0
 G0G  CONST_20  C4   C3   C19  C26     0.00   0.0  0
 G0G  CONST_21  C1   C17  C26  C19     0.00   0.0  0
 G0G  CONST_22  C1   C4   C3   C19     0.00   0.0  0
 G0G  CONST_23  C17  C26  C19  C3      0.00   0.0  0
 G0G  CONST_24  C17  C1   C4   C3      0.00   0.0  0
 G0G  CONST_25  C1   C17  C26  S8    180.00   0.0  0
 G0G  CONST_26  C3   C19  C26  S8    180.00   0.0  0
 G0G  CONST_27  C30  C14  C12  C7    180.00   0.0  0
 G0G  CONST_28  C29  C13  C12  C7    180.00   0.0  0
 G0G  CONST_29  C2   C18  C27  S9    180.00   0.0  0
 G0G  CONST_30  C5   C20  C27  S9    180.00   0.0  0
 G0G  CONST_31  C39  C38  C34  C33   180.00   0.0  0
 G0G  CONST_32  C36  C35  C34  C33   180.00   0.0  0
 G0G  CONST_33  H30  C30  C14  C12   180.00   0.0  0
 G0G  CONST_34  H29  C29  C13  C12   180.00   0.0  0
 G0G  CONST_35  H14  C14  C12  C13   180.00   0.0  0
 G0G  CONST_36  H31  C31  C29  C13   180.00   0.0  0
 G0G  CONST_37  H13  C13  C29  C31   180.00   0.0  0
 G0G  CONST_38  H2   C2   C18  C27   180.00   0.0  0
 G0G  CONST_39  H5   C5   C20  C27   180.00   0.0  0
 G0G  CONST_40  H20  C20  C27  C18   180.00   0.0  0
 G0G  CONST_41  H6   C6   C2   C18   180.00   0.0  0
 G0G  CONST_42  H18  C18  C2   C6    180.00   0.0  0
 G0G  CONST_43  H39  C39  C38  C34   180.00   0.0  0
 G0G  CONST_44  H36  C36  C35  C34   180.00   0.0  0
 G0G  CONST_45  H38  C38  C34  C35   180.00   0.0  0
 G0G  CONST_46  H37  C37  C36  C35   180.00   0.0  0
 G0G  CONST_47  H35  C35  C36  C37   180.00   0.0  0
 G0G  CONST_48  H1   C1   C17  C26   180.00   0.0  0
 G0G  CONST_49  H3   C3   C19  C26   180.00   0.0  0
 G0G  CONST_50  H17  C17  C26  C19   180.00   0.0  0
 G0G  CONST_51  H4   C4   C3   C19   180.00   0.0  0
 G0G  CONST_52  H19  C19  C3   C4    180.00   0.0  0
 G0G  Var_01    C25  N22  C21  C23    43.48  30.0  1
 G0G  Var_02    C24  C25  N22  C21   -43.11  30.0  1
 G0G  Var_03    C17  C26  S8   O10  -149.50  30.0  2
 G0G  Var_04    C14  C12  C7   N28   114.50  30.0  2
 G0G  Var_05    C23  N28  C7   C12   -49.68  30.0  2
 G0G  Var_06    C26  S8   N28  C23    89.79  30.0  2
 G0G  Var_07    C34  C33  N32  C24    73.29  30.0  3
 G0G  Var_08    C27  S9   N32  C24    85.79  30.0  3
 G0G  Var_09    C38  C34  C33  N32    73.32  30.0  2
 G0G  Var_10    C18  C27  S9   N32    61.80  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
 G0G  chir_01  C23  N28  C21  C24  negativ
 G0G  chir_02  C24  N32  C23  C25  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
 G0G  plan-1  C7   0.020
 G0G  plan-1  C12  0.020
 G0G  plan-1  C13  0.020
 G0G  plan-1  C29  0.020
 G0G  plan-1  C31  0.020
 G0G  plan-1  C30  0.020
 G0G  plan-1  C14  0.020
 G0G  plan-1  H13  0.020
 G0G  plan-1  H29  0.020
 G0G  plan-1  H31  0.020
 G0G  plan-1  H30  0.020
 G0G  plan-1  H14  0.020
 G0G  plan-2  S9   0.020
 G0G  plan-2  C27  0.020
 G0G  plan-2  C18  0.020
 G0G  plan-2  C2   0.020
 G0G  plan-2  C6   0.020
 G0G  plan-2  C5   0.020
 G0G  plan-2  C20  0.020
 G0G  plan-2  H18  0.020
 G0G  plan-2  H2   0.020
 G0G  plan-2  H6   0.020
 G0G  plan-2  H5   0.020
 G0G  plan-2  H20  0.020
 G0G  plan-3  C33  0.020
 G0G  plan-3  C34  0.020
 G0G  plan-3  C35  0.020
 G0G  plan-3  C36  0.020
 G0G  plan-3  C37  0.020
 G0G  plan-3  C39  0.020
 G0G  plan-3  C38  0.020
 G0G  plan-3  H35  0.020
 G0G  plan-3  H36  0.020
 G0G  plan-3  H37  0.020
 G0G  plan-3  H39  0.020
 G0G  plan-3  H38  0.020
 G0G  plan-4  S8   0.020
 G0G  plan-4  C26  0.020
 G0G  plan-4  C19  0.020
 G0G  plan-4  C3   0.020
 G0G  plan-4  C4   0.020
 G0G  plan-4  C1   0.020
 G0G  plan-4  C17  0.020
 G0G  plan-4  H19  0.020
 G0G  plan-4  H3   0.020
 G0G  plan-4  H4   0.020
 G0G  plan-4  H1   0.020
 G0G  plan-4  H17  0.020

