# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 11:36:17 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: 4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis(benzylsulfamoyl)]dibenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5ccc(cc5)C(N)=O
#
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
 G4G  G4G  4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis(benzylsulfamoyl)]dibenzamide  ligand  78  45  .  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_G4G
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
 G4G  C1    C  CR16  0  -0.254  -5.5854  -2.3815  -0.3795
 G4G  O2    O  O     0  -0.474   8.0482  -2.3872   0.9457
 G4G  N2    N  NH2   0  -0.806  -8.8781  -1.1954  -1.3223
 G4G  C2    C  CR16  0  -0.255   5.2325  -2.2197   1.3665
 G4G  O1    O  O     0  -0.472  -8.1769  -3.3194  -1.0246
 G4G  N1    N  NH2   0  -0.805   7.9116  -0.5697  -0.3868
 G4G  C3    C  CR16  0  -0.267  -6.6729  -0.3644   0.3490
 G4G  C4    C  CR6   0  -0.025  -6.7268  -1.5871  -0.3137
 G4G  C5    C  CR16  0  -0.249   5.1481  -1.2612  -0.8371
 G4G  C6    C  CR6   0  -0.025   5.8880  -1.6858   0.2644
 G4G  C7    C  CH2   0  -0.429  -2.6311   1.9923  -0.1308
 G4G  C8    C  C     0   0.484   7.3816  -1.5868   0.3069
 G4G  C9    C  C     0   0.491  -7.9921  -2.1161  -0.9208
 G4G  S9    S  S     0   1.393   1.3515  -1.7553   0.3926
 G4G  O10   O  OS    0  -0.641  -3.1055   0.8462   2.5038
 G4G  O11   O  OS    0  -0.649   0.7864  -2.5094  -0.7164
 G4G  C12   C  CR6   0   0.111  -1.5661   3.0556  -0.1942
 G4G  C13   C  CR16  0  -0.291  -0.9053   3.4481   0.9681
 G4G  C14   C  CR16  0  -0.299  -1.2196   3.6488  -1.4022
 G4G  C17   C  CR16  0  -0.234  -4.3941  -1.9487   0.1754
 G4G  C18   C  CR16  0  -0.236   3.8480  -2.2665   1.4051
 G4G  C19   C  CR16  0  -0.229  -5.4894   0.0735   0.9221
 G4G  C20   C  CR16  0  -0.192   3.7685  -1.3294  -0.8188
 G4G  C21   C  CH2   0  -0.289  -1.8715  -0.0342  -2.2130
 G4G  N22   N  NH1   0  -0.604  -0.7722  -0.6605  -2.9202
 G4G  C23   C  CH1   0  -0.089  -1.3610  -0.1052  -0.7762
 G4G  C24   C  CH1   0  -0.077   0.1205   0.2924  -0.9327
 G4G  C25   C  CH2   0  -0.267   0.4515  -0.0668  -2.3978
 G4G  C26   C  CR6   0  -0.168  -4.3538  -0.7166   0.8169
 G4G  C27   C  CR6   0  -0.202   3.1267  -1.8064   0.3152
 G4G  N28   N  N     0  -0.583  -2.0825   0.6786   0.2236
 G4G  C29   C  CR16  0  -0.243   0.0976   4.4043   0.9172
 G4G  C30   C  CR16  0  -0.240  -0.2122   4.6057  -1.4566
 G4G  C31   C  CR16  0  -0.252   0.4515   4.9807  -0.2979
 G4G  N32   N  N     0  -0.603   1.0226  -0.1710   0.1167
 G4G  C33   C  CH2   0  -0.450   1.5781   0.7978   1.0634
 G4G  C34   C  CR6   0   0.160   2.9312   1.3338   0.6650
 G4G  C35   C  CR16  0  -0.286   4.0218   1.1782   1.5122
 G4G  C36   C  CR16  0  -0.236   5.2812   1.6336   1.1441
 G4G  C37   C  CR16  0  -0.281   5.4622   2.2585  -0.0810
 G4G  C38   C  CR16  0  -0.283   3.1191   1.9812  -0.5550
 G4G  C39   C  CR16  0  -0.235   4.3744   2.4355  -0.9284
 G4G  O40   O  OS    0  -0.637   0.9915  -2.1395   1.7475
 G4G  O41   O  OS    0  -0.627  -1.9902  -1.2844   1.7795
 G4G  H1    H  HCR6  0   0.279  -5.6231  -3.3449  -0.8694
 G4G  HN21  H  HNH2  0   0.410  -9.7359  -1.4876  -1.7623
 G4G  HN2A  H  HNH2  0   0.416  -8.6536  -0.2168  -1.3721
 G4G  H2    H  HCR6  0   0.274   5.7978  -2.5706   2.2191
 G4G  HN11  H  HNH2  0   0.409   8.9080  -0.4212  -0.3791
 G4G  HN12  H  HNH2  0   0.413   7.3462   0.1575  -0.7899
 G4G  H3    H  HCR6  0   0.278  -7.5558   0.2517   0.4563
 G4G  H5    H  HCR6  0   0.273   5.6352  -0.8749  -1.7224
 G4G  H71   H  HCH2  0   0.299  -3.3638   2.2821   0.6207
 G4G  H72   H  HCH2  0   0.278  -3.1799   1.9407  -1.0729
 G4G  H13   H  HCR6  0   0.261  -1.1747   2.9969   1.9162
 G4G  H14   H  HCR6  0   0.257  -1.7336   3.3594  -2.3118
 G4G  H17   H  HCR6  0   0.291  -3.5189  -2.5811   0.1190
 G4G  H18   H  HCR6  0   0.285   3.3492  -2.6406   2.2876
 G4G  H19   H  HCR6  0   0.292  -5.4718   1.0135   1.4562
 G4G  H20   H  HCR6  0   0.291   3.2123  -0.9738  -1.6752
 G4G  H211  H  HCH2  0   0.212  -2.0477   1.0028  -2.5301
 G4G  H212  H  HCH2  0   0.249  -2.8039  -0.5858  -2.3467
 G4G  HN22  H  HNH1  0   0.360  -0.8506  -0.5293  -3.9189
 G4G  H23   H  HCH1  0   0.291  -1.3978  -1.1522  -0.4829
 G4G  H24   H  HCH1  0   0.288   0.1727   1.3748  -0.8447
 G4G  H251  H  HCH2  0   0.239   1.2853  -0.7599  -2.4880
 G4G  H252  H  HCH2  0   0.222   0.7380   0.8494  -2.9299
 G4G  H29   H  HCR6  0   0.260   0.6058   4.6998   1.8259
 G4G  H30   H  HCR6  0   0.260   0.0526   5.0536  -2.4056
 G4G  H31   H  HCR6  0   0.259   1.2403   5.7202  -0.3373
 G4G  H331  H  HCH2  0   0.300   0.8569   1.6106   1.1441
 G4G  H332  H  HCH2  0   0.288   1.6295   0.3554   2.0594
 G4G  H35   H  HCR6  0   0.252   3.8922   0.6803   2.4658
 G4G  H36   H  HCR6  0   0.256   6.1194   1.4954   1.8145
 G4G  H37   H  HCR6  0   0.260   6.4420   2.6146  -0.3739
 G4G  H38   H  HCR6  0   0.235   2.2863   2.1369  -1.2308
 G4G  H39   H  HCR6  0   0.255   4.5047   2.9330  -1.8808
 G4G  S8    S  S     0   1.356  -2.8098  -0.1288   1.4671

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
 G4G  C1   C4    aromatic  1.392  0.020  1.392
 G4G  C1   C17   aromatic  1.384  0.020  1.384
 G4G  C1   H1    single    0.930  0.020  1.080
 G4G  O2   C8    double    1.222  0.020  1.222
 G4G  N2   C9    single    1.339  0.020  1.339
 G4G  N2   HN21  single    0.860  0.020  1.020
 G4G  N2   HN2A  single    0.860  0.020  1.020
 G4G  C2   C18   aromatic  1.386  0.020  1.386
 G4G  C2   C6    aromatic  1.389  0.020  1.389
 G4G  C2   H2    single    0.930  0.020  1.080
 G4G  O1   C9    double    1.222  0.020  1.222
 G4G  N1   C8    single    1.340  0.020  1.340
 G4G  N1   HN11  single    0.860  0.020  1.020
 G4G  N1   HN12  single    0.860  0.020  1.020
 G4G  C3   C19   aromatic  1.386  0.020  1.386
 G4G  C3   C4    aromatic  1.392  0.020  1.392
 G4G  C3   H3    single    0.930  0.020  1.080
 G4G  C4   C9    single    1.500  0.020  1.500
 G4G  C5   C6    aromatic  1.393  0.020  1.393
 G4G  C5   C20   aromatic  1.381  0.020  1.381
 G4G  C5   H5    single    0.930  0.020  1.080
 G4G  C6   C8    single    1.498  0.020  1.498
 G4G  C7   N28   single    1.467  0.020  1.467
 G4G  C7   C12   single    1.506  0.020  1.506
 G4G  C7   H71   single    0.970  0.020  1.090
 G4G  C7   H72   single    0.970  0.020  1.090
 G4G  S8   N28   single    1.651  0.020  1.651
 G4G  S8   O10   double    1.454  0.020  1.454
 G4G  S8   C26   single    1.776  0.020  1.776
 G4G  S8   O41   double    1.451  0.020  1.451
 G4G  S9   O40   double    1.454  0.020  1.454
 G4G  S9   C27   single    1.778  0.020  1.778
 G4G  S9   N32   single    1.641  0.020  1.641
 G4G  S9   O11   double    1.455  0.020  1.455
 G4G  C12  C14   aromatic  1.390  0.020  1.390
 G4G  C12  C13   aromatic  1.393  0.020  1.393
 G4G  C13  C29   aromatic  1.387  0.020  1.387
 G4G  C13  H13   single    0.930  0.020  1.080
 G4G  C14  C30   aromatic  1.390  0.020  1.390
 G4G  C14  H14   single    0.930  0.020  1.080
 G4G  C17  C26   aromatic  1.390  0.020  1.390
 G4G  C17  H17   single    0.930  0.020  1.080
 G4G  C18  C27   aromatic  1.386  0.020  1.386
 G4G  C18  H18   single    0.930  0.020  1.080
 G4G  C19  C26   aromatic  1.387  0.020  1.387
 G4G  C19  H19   single    0.930  0.020  1.080
 G4G  C20  C27   aromatic  1.388  0.020  1.388
 G4G  C20  H20   single    0.930  0.020  1.080
 G4G  C21  N22   single    1.449  0.020  1.449
 G4G  C21  C23   single    1.526  0.020  1.526
 G4G  C21  H211  single    0.970  0.020  1.090
 G4G  C21  H212  single    0.970  0.020  1.090
 G4G  N22  C25   single    1.457  0.020  1.457
 G4G  N22  HN22  single    0.890  0.020  1.040
 G4G  C23  C24   single    1.542  0.020  1.542
 G4G  C23  N28   single    1.461  0.020  1.461
 G4G  C23  H23   single    0.970  0.020  1.090
 G4G  C24  N32   single    1.459  0.020  1.459
 G4G  C24  C25   single    1.544  0.020  1.544
 G4G  C24  H24   single    0.970  0.020  1.090
 G4G  C25  H251  single    0.970  0.020  1.090
 G4G  C25  H252  single    0.970  0.020  1.090
 G4G  C29  C31   aromatic  1.391  0.020  1.391
 G4G  C29  H29   single    0.930  0.020  1.080
 G4G  C30  C31   aromatic  1.387  0.020  1.387
 G4G  C30  H30   single    0.930  0.020  1.080
 G4G  C31  H31   single    0.930  0.020  1.080
 G4G  N32  C33   single    1.464  0.020  1.464
 G4G  C33  C34   single    1.509  0.020  1.509
 G4G  C33  H331  single    0.970  0.020  1.090
 G4G  C33  H332  single    0.970  0.020  1.090
 G4G  C34  C38   aromatic  1.394  0.020  1.394
 G4G  C34  C35   aromatic  1.390  0.020  1.390
 G4G  C35  C36   aromatic  1.389  0.020  1.389
 G4G  C35  H35   single    0.930  0.020  1.080
 G4G  C36  C37   aromatic  1.387  0.020  1.387
 G4G  C36  H36   single    0.930  0.020  1.080
 G4G  C37  C39   aromatic  1.390  0.020  1.390
 G4G  C37  H37   single    0.930  0.020  1.080
 G4G  C38  C39   aromatic  1.386  0.020  1.386
 G4G  C38  H38   single    0.930  0.020  1.080
 G4G  C39  H39   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
 G4G  H1    C1   C17   119.37  3.000
 G4G  H1    C1   C4    120.07  3.000
 G4G  C17   C1   C4    120.56  3.000
 G4G  HN2A  N2   HN21  116.81  3.000
 G4G  HN2A  N2   C9    122.43  3.000
 G4G  HN21  N2   C9    119.65  3.000
 G4G  H2    C2   C18   119.29  3.000
 G4G  H2    C2   C6    120.23  3.000
 G4G  C18   C2   C6    120.44  3.000
 G4G  HN12  N1   HN11  116.91  3.000
 G4G  HN12  N1   C8    122.27  3.000
 G4G  HN11  N1   C8    119.94  3.000
 G4G  H3    C3   C19   118.41  3.000
 G4G  H3    C3   C4    121.05  3.000
 G4G  C19   C3   C4    120.51  3.000
 G4G  C9    C4   C3    122.36  3.000
 G4G  C9    C4   C1    118.12  3.000
 G4G  C3    C4   C1    119.47  3.000
 G4G  H5    C5   C20   118.56  3.000
 G4G  H5    C5   C6    121.12  3.000
 G4G  C20   C5   C6    120.32  3.000
 G4G  C8    C6   C5    122.14  3.000
 G4G  C8    C6   C2    118.27  3.000
 G4G  C5    C6   C2    119.59  3.000
 G4G  H72   C7   H71   105.66  3.000
 G4G  H72   C7   N28   110.74  3.000
 G4G  H71   C7   N28   108.86  3.000
 G4G  H72   C7   C12   110.64  3.000
 G4G  H71   C7   C12   108.47  3.000
 G4G  N28   C7   C12   112.20  3.000
 G4G  C6    C8   N1    115.46  3.000
 G4G  C6    C8   O2    121.03  3.000
 G4G  N1    C8   O2    123.50  3.000
 G4G  C4    C9   O1    120.62  3.000
 G4G  C4    C9   N2    115.91  3.000
 G4G  O1    C9   N2    123.47  3.000
 G4G  O40   S9   N32   111.23  3.000
 G4G  N32   S9   C27   102.74  3.000
 G4G  O40   S9   C27   106.28  3.000
 G4G  N32   S9   O11   107.11  3.000
 G4G  C27   S9   O11   109.86  3.000
 G4G  O40   S9   O11   118.50  3.000
 G4G  C14   C12  C13   119.11  3.000
 G4G  C13   C12  C7    119.94  3.000
 G4G  C14   C12  C7    120.94  3.000
 G4G  H13   C13  C29   119.92  3.000
 G4G  H13   C13  C12   119.63  3.000
 G4G  C29   C13  C12   120.44  3.000
 G4G  H14   C14  C30   119.63  3.000
 G4G  H14   C14  C12   119.81  3.000
 G4G  C30   C14  C12   120.56  3.000
 G4G  H17   C17  C26   121.28  3.000
 G4G  H17   C17  C1    119.54  3.000
 G4G  C26   C17  C1    119.17  3.000
 G4G  H18   C18  C27   121.14  3.000
 G4G  H18   C18  C2    119.71  3.000
 G4G  C27   C18  C2    119.14  3.000
 G4G  H19   C19  C26   121.28  3.000
 G4G  H19   C19  C3    119.53  3.000
 G4G  C26   C19  C3    119.18  3.000
 G4G  H20   C20  C27   121.49  3.000
 G4G  H20   C20  C5    119.14  3.000
 G4G  C27   C20  C5    119.32  3.000
 G4G  H212  C21  H211  107.73  3.000
 G4G  H212  C21  C23   112.17  3.000
 G4G  H211  C21  C23   111.67  3.000
 G4G  H212  C21  N22   111.70  3.000
 G4G  H211  C21  N22   112.88  3.000
 G4G  C23   C21  N22   100.69  3.000
 G4G  HN22  N22  C25   111.51  3.000
 G4G  HN22  N22  C21   111.55  3.000
 G4G  C25   N22  C21   106.62  3.000
 G4G  H23   C23  N28   108.37  3.000
 G4G  H23   C23  C24   107.94  3.000
 G4G  N28   C23  C24   113.93  3.000
 G4G  H23   C23  C21   106.69  3.000
 G4G  N28   C23  C21   117.00  3.000
 G4G  C24   C23  C21   102.35  3.000
 G4G  H24   C24  N32   103.20  3.000
 G4G  H24   C24  C25   107.34  3.000
 G4G  N32   C24  C25   118.42  3.000
 G4G  H24   C24  C23   107.14  3.000
 G4G  C25   C24  C23   104.02  3.000
 G4G  N32   C24  C23   116.04  3.000
 G4G  H252  C25  H251  106.95  3.000
 G4G  H252  C25  C24   108.77  3.000
 G4G  H251  C25  C24   113.02  3.000
 G4G  H252  C25  N22   112.68  3.000
 G4G  H251  C25  N22   110.75  3.000
 G4G  C24   C25  N22   104.77  3.000
 G4G  C19   C26  C17   121.08  3.000
 G4G  C19   C26  S8    119.70  3.000
 G4G  C17   C26  S8    119.20  3.000
 G4G  C20   C27  C18   121.08  3.000
 G4G  C20   C27  S9    119.19  3.000
 G4G  C18   C27  S9    119.68  3.000
 G4G  C23   N28  S8    118.07  3.000
 G4G  C23   N28  C7    119.98  3.000
 G4G  S8    N28  C7    117.07  3.000
 G4G  H29   C29  C31   120.06  3.000
 G4G  H29   C29  C13   119.81  3.000
 G4G  C31   C29  C13   120.13  3.000
 G4G  H30   C30  C31   120.24  3.000
 G4G  H30   C30  C14   119.76  3.000
 G4G  C31   C30  C14   120.01  3.000
 G4G  H31   C31  C30   120.21  3.000
 G4G  H31   C31  C29   120.04  3.000
 G4G  C30   C31  C29   119.74  3.000
 G4G  C33   N32  C24   119.30  3.000
 G4G  C33   N32  S9    117.00  3.000
 G4G  C24   N32  S9    123.45  3.000
 G4G  H332  C33  H331  105.43  3.000
 G4G  H332  C33  C34   110.05  3.000
 G4G  H331  C33  C34   110.37  3.000
 G4G  H332  C33  N32   109.87  3.000
 G4G  H331  C33  N32   106.88  3.000
 G4G  C34   C33  N32   113.87  3.000
 G4G  C38   C34  C35   118.67  3.000
 G4G  C35   C34  C33   120.20  3.000
 G4G  C38   C34  C33   121.13  3.000
 G4G  H35   C35  C36   119.50  3.000
 G4G  H35   C35  C34   119.61  3.000
 G4G  C36   C35  C34   120.88  3.000
 G4G  H36   C36  C37   120.24  3.000
 G4G  H36   C36  C35   119.75  3.000
 G4G  C37   C36  C35   120.01  3.000
 G4G  H37   C37  C39   120.09  3.000
 G4G  H37   C37  C36   120.34  3.000
 G4G  C39   C37  C36   119.58  3.000
 G4G  H38   C38  C39   118.74  3.000
 G4G  H38   C38  C34   120.59  3.000
 G4G  C39   C38  C34   120.67  3.000
 G4G  H39   C39  C38   119.78  3.000
 G4G  H39   C39  C37   120.04  3.000
 G4G  C38   C39  C37   120.18  3.000
 G4G  O41   S8   N28   107.63  3.000
 G4G  O41   S8   C26   107.84  3.000
 G4G  N28   S8   C26   105.61  3.000
 G4G  O41   S8   O10   119.71  3.000
 G4G  C26   S8   O10   107.84  3.000
 G4G  N28   S8   O10   107.38  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
 G4G  CONST_01  C19   C3   C4   C1      0.00   0.0  0
 G4G  CONST_02  C19   C26  C17  C1      0.00   0.0  0
 G4G  CONST_03  C20   C27  C18  C2      0.00   0.0  0
 G4G  CONST_04  C20   C5   C6   C2      0.00   0.0  0
 G4G  CONST_05  C17   C26  C19  C3      0.00   0.0  0
 G4G  CONST_06  C17   C1   C4   C3      0.00   0.0  0
 G4G  CONST_07  C26   C17  C1   C4      0.00   0.0  0
 G4G  CONST_08  C26   C19  C3   C4      0.00   0.0  0
 G4G  CONST_09  C18   C2   C6   C5      0.00   0.0  0
 G4G  CONST_10  C18   C27  C20  C5      0.00   0.0  0
 G4G  CONST_11  C27   C18  C2   C6      0.00   0.0  0
 G4G  CONST_12  C27   C20  C5   C6      0.00   0.0  0
 G4G  CONST_13  C31   C30  C14  C12     0.00   0.0  0
 G4G  CONST_14  C31   C29  C13  C12     0.00   0.0  0
 G4G  CONST_15  C30   C14  C12  C13     0.00   0.0  0
 G4G  CONST_16  C30   C31  C29  C13     0.00   0.0  0
 G4G  CONST_17  C29   C13  C12  C14     0.00   0.0  0
 G4G  CONST_18  C29   C31  C30  C14     0.00   0.0  0
 G4G  CONST_19  C37   C39  C38  C34     0.00   0.0  0
 G4G  CONST_20  C37   C36  C35  C34     0.00   0.0  0
 G4G  CONST_21  C39   C38  C34  C35     0.00   0.0  0
 G4G  CONST_22  C39   C37  C36  C35     0.00   0.0  0
 G4G  CONST_23  C38   C34  C35  C36     0.00   0.0  0
 G4G  CONST_24  C38   C39  C37  C36     0.00   0.0  0
 G4G  CONST_25  S8    C26  C17  C1    180.00   0.0  0
 G4G  CONST_26  S9    C27  C18  C2    180.00   0.0  0
 G4G  CONST_27  S8    C26  C19  C3    180.00   0.0  0
 G4G  CONST_28  S9    C27  C20  C5    180.00   0.0  0
 G4G  CONST_29  C30   C14  C12  C7    180.00   0.0  0
 G4G  CONST_30  C29   C13  C12  C7    180.00   0.0  0
 G4G  CONST_31  C18   C2   C6   C8    180.00   0.0  0
 G4G  CONST_32  C20   C5   C6   C8    180.00   0.0  0
 G4G  CONST_33  C17   C1   C4   C9    180.00   0.0  0
 G4G  CONST_34  C19   C3   C4   C9    180.00   0.0  0
 G4G  CONST_35  C39   C38  C34  C33   180.00   0.0  0
 G4G  CONST_36  C36   C35  C34  C33   180.00   0.0  0
 G4G  CONST_37  H3    C3   C4   C1    180.00   0.0  0
 G4G  CONST_38  H5    C5   C6   C2    180.00   0.0  0
 G4G  CONST_39  H1    C1   C4   C3    180.00   0.0  0
 G4G  CONST_40  H17   C17  C1   C4    180.00   0.0  0
 G4G  CONST_41  H19   C19  C3   C4    180.00   0.0  0
 G4G  CONST_42  H2    C2   C6   C5    180.00   0.0  0
 G4G  CONST_43  H18   C18  C2   C6    180.00   0.0  0
 G4G  CONST_44  H20   C20  C5   C6    180.00   0.0  0
 G4G  CONST_45  H30   C30  C14  C12   180.00   0.0  0
 G4G  CONST_46  H29   C29  C13  C12   180.00   0.0  0
 G4G  CONST_47  H14   C14  C12  C13   180.00   0.0  0
 G4G  CONST_48  H31   C31  C29  C13   180.00   0.0  0
 G4G  CONST_49  H13   C13  C12  C14   180.00   0.0  0
 G4G  CONST_50  H39   C39  C38  C34   180.00   0.0  0
 G4G  CONST_51  H36   C36  C35  C34   180.00   0.0  0
 G4G  CONST_52  H38   C38  C34  C35   180.00   0.0  0
 G4G  CONST_53  H37   C37  C36  C35   180.00   0.0  0
 G4G  CONST_54  H35   C35  C36  C37   180.00   0.0  0
 G4G  CONST_55  HN21  N2   C9   C4    180.00   0.0  0
 G4G  CONST_56  HN2A  N2   C9   C4      0.00   0.0  0
 G4G  CONST_57  HN11  N1   C8   C6    180.00   0.0  0
 G4G  CONST_58  HN12  N1   C8   C6      0.00   0.0  0
 G4G  Var_01    C24   C25  N22  C21    30.45  30.0  1
 G4G  Var_02    C25   N22  C21  C23   -46.14  30.0  1
 G4G  Var_03    N2    C9   C4   C1   -154.24  30.0  2
 G4G  Var_04    C2    C6   C8   O2     30.03  30.0  2
 G4G  Var_05    C17   C26  S8   O10  -157.66  30.0  2
 G4G  Var_06    C18   C27  S9   O11  -124.37  30.0  2
 G4G  Var_07    C23   N28  C7   C12   -76.43  30.0  3
 G4G  Var_08    N28   C7   C12  C13   -66.87  30.0  2
 G4G  Var_09    C26   S8   N28  C23   -81.52  30.0  1
 G4G  Var_10    C27   S9   N32  C24   125.58  30.0  2
 G4G  Var_11    C34   C33  N32  C24   -93.85  30.0  3
 G4G  Var_12    C38   C34  C33  N32    57.84  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
 G4G  chir_01  C23  C21  C24  N28  negativ
 G4G  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
 G4G  plan-1  C1    0.020
 G4G  plan-1  C3    0.020
 G4G  plan-1  C4    0.020
 G4G  plan-1  C9    0.020
 G4G  plan-1  C17   0.020
 G4G  plan-1  C19   0.020
 G4G  plan-1  C26   0.020
 G4G  plan-1  H1    0.020
 G4G  plan-1  H3    0.020
 G4G  plan-1  H17   0.020
 G4G  plan-1  H19   0.020
 G4G  plan-1  S8    0.020
 G4G  plan-2  C2    0.020
 G4G  plan-2  C5    0.020
 G4G  plan-2  C6    0.020
 G4G  plan-2  C8    0.020
 G4G  plan-2  S9    0.020
 G4G  plan-2  C18   0.020
 G4G  plan-2  C20   0.020
 G4G  plan-2  C27   0.020
 G4G  plan-2  H2    0.020
 G4G  plan-2  H5    0.020
 G4G  plan-2  H18   0.020
 G4G  plan-2  H20   0.020
 G4G  plan-3  C7    0.020
 G4G  plan-3  C12   0.020
 G4G  plan-3  C13   0.020
 G4G  plan-3  C14   0.020
 G4G  plan-3  C29   0.020
 G4G  plan-3  C30   0.020
 G4G  plan-3  C31   0.020
 G4G  plan-3  H13   0.020
 G4G  plan-3  H14   0.020
 G4G  plan-3  H29   0.020
 G4G  plan-3  H30   0.020
 G4G  plan-3  H31   0.020
 G4G  plan-4  C33   0.020
 G4G  plan-4  C34   0.020
 G4G  plan-4  C35   0.020
 G4G  plan-4  C36   0.020
 G4G  plan-4  C37   0.020
 G4G  plan-4  C38   0.020
 G4G  plan-4  C39   0.020
 G4G  plan-4  H35   0.020
 G4G  plan-4  H36   0.020
 G4G  plan-4  H37   0.020
 G4G  plan-4  H38   0.020
 G4G  plan-4  H39   0.020
 G4G  plan-5  N2    0.020
 G4G  plan-5  O1    0.020
 G4G  plan-5  C4    0.020
 G4G  plan-5  C9    0.020
 G4G  plan-5  HN21  0.020
 G4G  plan-5  HN2A  0.020
 G4G  plan-6  O2    0.020
 G4G  plan-6  N1    0.020
 G4G  plan-6  C6    0.020
 G4G  plan-6  C8    0.020
 G4G  plan-6  HN11  0.020
 G4G  plan-6  HN12  0.020

