# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 20:00:33 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: 4-{[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl](2-methylpropyl)sulfamoyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)C(O)=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
 G07  G07  '4-{[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl](2-methylpropyl)sulfamoyl}benzoic acid'  ligand  75  40  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_G07
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
 G07  O22  O  O      0  -0.504   3.2148  -1.9783  -0.5179
 G07  C21  C  C      0   0.775   2.8947  -0.8111  -0.5760
 G07  O23  O  O2     0  -0.489   3.7594   0.1952  -0.7568
 G07  C24  C  CH1    0   0.010   5.1467  -0.1204  -0.8018
 G07  C31  C  CH1    0  -0.421   5.9607   1.1471  -0.5222
 G07  C30  C  CH2    0  -0.466   5.2496   2.3087   0.1662
 G07  C29  C  CH2    0  -0.186   4.7084   3.1142  -1.0084
 G07  O28  O  O2     0  -0.498   5.6821   2.9535  -2.0368
 G07  C27  C  CH1    0   0.332   6.2817   1.7067  -1.9260
 G07  O26  O  O2     0  -0.501   5.7360   0.7983  -2.8556
 G07  C25  C  CH2    0  -0.200   5.5816  -0.4540  -2.2179
 G07  N20  N  NH1    0  -0.666   1.6333  -0.3365  -0.5013
 G07  C19  C  CH1    0  -0.085   0.5409  -1.1317   0.0114
 G07  C32  C  CH2    0  -0.559   0.3315  -0.8414   1.5106
 G07  C38  C  CR6    0   0.147   1.5945  -1.0713   2.2910
 G07  C37  C  CR16   0  -0.291   1.9287  -2.3464   2.7396
 G07  C36  C  CR16   0  -0.243   3.1322  -2.5784   3.3895
 G07  C35  C  CR16   0  -0.268   4.0263  -1.5350   3.5946
 G07  C34  C  CR16   0  -0.236   3.7008  -0.2582   3.1579
 G07  C33  C  CR16   0  -0.314   2.4906  -0.0298   2.5164
 G07  C17  C  CH1    0   0.013  -0.7105  -0.8826  -0.8428
 G07  O18  O  OH1    0  -0.651  -1.1736   0.4395  -0.7422
 G07  C16  C  CH2    0  -0.346  -1.7776  -1.9437  -0.5496
 G07  N11  N  N      0  -0.593  -3.0512  -1.6815  -1.1954
 G07  C12  C  CH2    0  -0.267  -3.1493  -1.7028  -2.6513
 G07  C13  C  CH1    0  -0.243  -3.7221  -2.9879  -3.2497
 G07  C15  C  CH3    0  -0.658  -3.6367  -2.9004  -4.7698
 G07  C14  C  CH3    0  -0.663  -3.0262  -4.2388  -2.7284
 G07  S8   S  S      0   1.383  -4.3761  -1.4578  -0.2596
 G07  O9   O  OS     0  -0.650  -5.5003  -1.2374  -1.1568
 G07  O10  O  OS     0  -0.651  -4.4572  -2.5183   0.7351
 G07  C5   C  CR6    0  -0.216  -4.0547   0.0481   0.6165
 G07  C4   C  CR16   0  -0.218  -4.2903   1.2617  -0.0197
 G07  C3   C  CR16   0  -0.276  -3.9676   2.4385   0.6345
 G07  C6   C  CR16   0  -0.258  -3.5180   0.0068   1.8976
 G07  C7   C  CR16   0  -0.273  -3.1889   1.1969   2.5311
 G07  C2   C  CR6    0  -0.090  -3.4053   2.4233   1.9101
 G07  C1   C  C      0   0.409  -3.0344   3.7281   2.6145
 G07  O1   O  O      0  -0.584  -2.5244   3.6180   3.7434
 G07  O2   O  OC    -1  -0.584  -3.2752   4.7770   1.9908
 G07  H3   H  HCH1   0   0.265   5.3745  -0.9168  -0.0937
 G07  H4   H  HCH1   0   0.295   6.8711   0.8575   0.0030
 G07  H5   H  HCH2   0   0.257   4.4701   1.9994   0.8611
 G07  H6   H  HCH2   0   0.254   5.9745   2.9014   0.7262
 G07  H7   H  HCH2   0   0.218   3.7292   2.7497  -1.3317
 G07  H8   H  HCH2   0   0.236   4.6176   4.1793  -0.7930
 G07  H9   H  HCH1   0   0.219   7.3529   1.8306  -2.1206
 G07  H10  H  HCH2   0   0.223   6.5267  -1.0111  -2.1872
 G07  H11  H  HCH2   0   0.253   4.8585  -1.0523  -2.7733
 G07  H12  H  HNH1   0   0.392   1.5151   0.6660  -0.4804
 G07  H14  H  HCH1   0   0.272   0.8182  -2.1811  -0.1087
 G07  H15  H  HCH2   0   0.249   0.0084   0.1952   1.6442
 G07  H16  H  HCH2   0   0.261  -0.4666  -1.4744   1.9047
 G07  H17  H  HCR6   0   0.244   1.2408  -3.1677   2.5739
 G07  H18  H  HCR6   0   0.252   3.3750  -3.5756   3.7341
 G07  H19  H  HCR6   0   0.252   4.9672  -1.7160   4.0985
 G07  H20  H  HCR6   0   0.250   4.3869   0.5637   3.3205
 G07  H21  H  HCR6   0   0.247   2.2394   0.9723   2.1881
 G07  H22  H  HCH1   0   0.259  -0.3936  -0.9957  -1.8836
 G07  H23  H  HOH1   0   0.451  -1.6202   0.5681   0.1007
 G07  H24  H  HCH2   0   0.280  -1.3873  -2.9131  -0.8712
 G07  H25  H  HCH2   0   0.264  -1.9385  -2.0487   0.5244
 G07  H26  H  HCH2   0   0.261  -3.7208  -0.8418  -3.0025
 G07  H27  H  HCH2   0   0.248  -2.1328  -1.5546  -3.0234
 G07  H28  H  HCH1   0   0.229  -4.7786  -3.0491  -2.9728
 G07  H29  H  HCH3   0   0.217  -2.5969  -2.8612  -5.1038
 G07  H30  H  HCH3   0   0.233  -4.1003  -3.7699  -5.2370
 G07  H31  H  HCH3   0   0.229  -4.1420  -2.0106  -5.1502
 G07  H32  H  HCH3   0   0.215  -1.9558  -4.2240  -2.9482
 G07  H33  H  HCH3   0   0.230  -3.1508  -4.3527  -1.6504
 G07  H34  H  HCH3   0   0.236  -3.4447  -5.1302  -3.1980
 G07  H35  H  HCR6   0   0.278  -4.7153   1.2951  -1.0143
 G07  H36  H  HCR6   0   0.262  -4.1497   3.3853   0.1449
 G07  H37  H  HCR6   0   0.285  -3.3501  -0.9362   2.4007
 G07  H38  H  HCR6   0   0.264  -2.7613   1.1683   3.5238

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
 G07  O1   C1   deloc     1.244  0.020  1.244
 G07  O2   C1   deloc     1.244  0.020  1.244
 G07  C1   C2   single    1.529  0.020  1.529
 G07  C2   C7   aromatic  1.392  0.020  1.392
 G07  C2   C3   aromatic  1.394  0.020  1.394
 G07  C7   C6   aromatic  1.388  0.020  1.388
 G07  C3   C4   aromatic  1.385  0.020  1.385
 G07  C6   C5   aromatic  1.390  0.020  1.390
 G07  C4   C5   aromatic  1.390  0.020  1.390
 G07  C5   S8   single    1.772  0.020  1.772
 G07  S8   O9   double    1.455  0.020  1.455
 G07  S8   O10  double    1.456  0.020  1.456
 G07  S8   N11  single    1.637  0.020  1.637
 G07  C12  N11  single    1.459  0.020  1.459
 G07  C12  C13  single    1.529  0.020  1.529
 G07  N11  C16  single    1.452  0.020  1.452
 G07  C16  C17  single    1.533  0.020  1.533
 G07  C15  C13  single    1.525  0.020  1.525
 G07  C13  C14  single    1.523  0.020  1.523
 G07  C32  C38  single    1.502  0.020  1.502
 G07  C32  C19  single    1.541  0.020  1.541
 G07  C17  O18  single    1.405  0.020  1.405
 G07  C17  C19  single    1.535  0.020  1.535
 G07  C37  C38  aromatic  1.392  0.020  1.392
 G07  C37  C36  aromatic  1.387  0.020  1.387
 G07  C38  C33  aromatic  1.392  0.020  1.392
 G07  C19  N20  single    1.445  0.020  1.445
 G07  C36  C35  aromatic  1.389  0.020  1.389
 G07  C33  C34  aromatic  1.389  0.020  1.389
 G07  C35  C34  aromatic  1.388  0.020  1.388
 G07  N20  C21  single    1.350  0.020  1.350
 G07  O22  C21  double    1.212  0.020  1.212
 G07  C21  O23  single    1.339  0.020  1.339
 G07  O23  C24  single    1.423  0.020  1.423
 G07  C30  C29  single    1.524  0.020  1.524
 G07  C30  C31  single    1.526  0.020  1.526
 G07  C24  C31  single    1.532  0.020  1.532
 G07  C24  C25  single    1.518  0.020  1.518
 G07  C29  O28  single    1.425  0.020  1.425
 G07  C31  C27  single    1.545  0.020  1.545
 G07  O28  C27  single    1.388  0.020  1.388
 G07  C25  O26  single    1.414  0.020  1.414
 G07  C27  O26  single    1.410  0.020  1.410
 G07  C24  H3   single    0.970  0.020  1.090
 G07  C31  H4   single    0.970  0.020  1.090
 G07  C30  H5   single    0.970  0.020  1.090
 G07  C30  H6   single    0.970  0.020  1.090
 G07  C29  H7   single    0.970  0.020  1.090
 G07  C29  H8   single    0.970  0.020  1.090
 G07  C27  H9   single    0.970  0.020  1.090
 G07  C25  H10  single    0.970  0.020  1.090
 G07  C25  H11  single    0.970  0.020  1.090
 G07  N20  H12  single    0.890  0.020  1.040
 G07  C19  H14  single    0.970  0.020  1.090
 G07  C32  H15  single    0.970  0.020  1.090
 G07  C32  H16  single    0.970  0.020  1.090
 G07  C37  H17  single    0.930  0.020  1.080
 G07  C36  H18  single    0.930  0.020  1.080
 G07  C35  H19  single    0.930  0.020  1.080
 G07  C34  H20  single    0.930  0.020  1.080
 G07  C33  H21  single    0.930  0.020  1.080
 G07  C17  H22  single    0.970  0.020  1.090
 G07  O18  H23  single    0.850  0.020  0.980
 G07  C16  H24  single    0.970  0.020  1.090
 G07  C16  H25  single    0.970  0.020  1.090
 G07  C12  H26  single    0.970  0.020  1.090
 G07  C12  H27  single    0.970  0.020  1.090
 G07  C13  H28  single    0.970  0.020  1.090
 G07  C15  H29  single    0.970  0.020  1.090
 G07  C15  H30  single    0.970  0.020  1.090
 G07  C15  H31  single    0.970  0.020  1.090
 G07  C14  H32  single    0.970  0.020  1.090
 G07  C14  H33  single    0.970  0.020  1.090
 G07  C14  H34  single    0.970  0.020  1.090
 G07  C4   H35  single    0.930  0.020  1.080
 G07  C3   H36  single    0.930  0.020  1.080
 G07  C6   H37  single    0.930  0.020  1.080
 G07  C7   H38  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
 G07  N20  C21  O23  110.29  3.000
 G07  O23  C21  O22  124.04  3.000
 G07  N20  C21  O22  125.66  3.000
 G07  C24  O23  C21  117.84  3.000
 G07  H3   C24  C25  112.68  3.000
 G07  H3   C24  C31  112.02  3.000
 G07  C25  C24  C31  101.53  3.000
 G07  H3   C24  O23  110.20  3.000
 G07  C25  C24  O23  110.94  3.000
 G07  C31  C24  O23  109.19  3.000
 G07  H4   C31  C27  111.13  3.000
 G07  H4   C31  C30  111.96  3.000
 G07  C27  C31  C30  103.35  3.000
 G07  H4   C31  C24  108.17  3.000
 G07  C27  C31  C24  104.13  3.000
 G07  C30  C31  C24  117.68  3.000
 G07  H6   C30  H5   107.59  3.000
 G07  H6   C30  C29  110.15  3.000
 G07  H5   C30  C29  112.82  3.000
 G07  H6   C30  C31  109.60  3.000
 G07  H5   C30  C31  113.90  3.000
 G07  C29  C30  C31  102.72  3.000
 G07  H8   C29  H7   108.02  3.000
 G07  H8   C29  O28  108.03  3.000
 G07  H7   C29  O28  111.14  3.000
 G07  H8   C29  C30  113.19  3.000
 G07  H7   C29  C30  111.70  3.000
 G07  O28  C29  C30  104.71  3.000
 G07  C27  O28  C29  109.80  3.000
 G07  H9   C27  O26  109.52  3.000
 G07  H9   C27  O28  107.85  3.000
 G07  O26  C27  O28  111.04  3.000
 G07  H9   C27  C31  113.92  3.000
 G07  O26  C27  C31  106.58  3.000
 G07  O28  C27  C31  107.95  3.000
 G07  C25  O26  C27  108.40  3.000
 G07  H11  C25  H10  107.86  3.000
 G07  H11  C25  O26  109.19  3.000
 G07  H10  C25  O26  111.60  3.000
 G07  H11  C25  C24  113.93  3.000
 G07  H10  C25  C24  109.39  3.000
 G07  O26  C25  C24  104.91  3.000
 G07  H12  N20  C19  116.78  3.000
 G07  H12  N20  C21  117.36  3.000
 G07  C19  N20  C21  122.18  3.000
 G07  H14  C19  C17  107.55  3.000
 G07  H14  C19  C32  108.81  3.000
 G07  C17  C19  C32  113.57  3.000
 G07  H14  C19  N20  107.32  3.000
 G07  C17  C19  N20  109.23  3.000
 G07  C32  C19  N20  110.13  3.000
 G07  H16  C32  H15  106.81  3.000
 G07  H16  C32  C38  109.77  3.000
 G07  H15  C32  C38  109.26  3.000
 G07  H16  C32  C19  109.94  3.000
 G07  H15  C32  C19  109.71  3.000
 G07  C38  C32  C19  111.24  3.000
 G07  C33  C38  C37  118.58  3.000
 G07  C33  C38  C32  120.71  3.000
 G07  C37  C38  C32  120.61  3.000
 G07  H17  C37  C36  119.70  3.000
 G07  H17  C37  C38  119.49  3.000
 G07  C36  C37  C38  120.82  3.000
 G07  H18  C36  C35  120.03  3.000
 G07  H18  C36  C37  119.85  3.000
 G07  C35  C36  C37  120.12  3.000
 G07  H19  C35  C34  120.27  3.000
 G07  H19  C35  C36  120.16  3.000
 G07  C34  C35  C36  119.57  3.000
 G07  H20  C34  C33  119.78  3.000
 G07  H20  C34  C35  120.15  3.000
 G07  C33  C34  C35  120.06  3.000
 G07  H21  C33  C34  119.60  3.000
 G07  H21  C33  C38  119.56  3.000
 G07  C34  C33  C38  120.84  3.000
 G07  H22  C17  C16  108.19  3.000
 G07  H22  C17  O18  105.13  3.000
 G07  C16  C17  O18  114.10  3.000
 G07  H22  C17  C19  106.05  3.000
 G07  O18  C17  C19  112.43  3.000
 G07  C16  C17  C19  110.40  3.000
 G07  H23  O18  C17  109.97  3.000
 G07  H25  C16  H24  104.88  3.000
 G07  H25  C16  N11  109.02  3.000
 G07  H24  C16  N11  110.02  3.000
 G07  H25  C16  C17  110.95  3.000
 G07  H24  C16  C17  107.99  3.000
 G07  N11  C16  C17  113.61  3.000
 G07  S8   N11  C12  121.18  3.000
 G07  C12  N11  C16  120.00  3.000
 G07  S8   N11  C16  118.70  3.000
 G07  H27  C12  H26  105.70  3.000
 G07  H27  C12  C13  109.23  3.000
 G07  H26  C12  C13  109.94  3.000
 G07  H27  C12  N11  105.98  3.000
 G07  H26  C12  N11  110.16  3.000
 G07  C13  C12  N11  115.34  3.000
 G07  H28  C13  C14  107.97  3.000
 G07  H28  C13  C15  108.04  3.000
 G07  C14  C13  C15  111.26  3.000
 G07  H28  C13  C12  108.05  3.000
 G07  C14  C13  C12  112.65  3.000
 G07  C15  C13  C12  108.72  3.000
 G07  H31  C15  H30  107.69  3.000
 G07  H31  C15  H29  107.74  3.000
 G07  H30  C15  H29  107.58  3.000
 G07  H31  C15  C13  111.60  3.000
 G07  H30  C15  C13  110.95  3.000
 G07  H29  C15  C13  111.10  3.000
 G07  H34  C14  H33  107.23  3.000
 G07  H34  C14  H32  107.47  3.000
 G07  H33  C14  H32  108.18  3.000
 G07  H34  C14  C13  110.39  3.000
 G07  H33  C14  C13  111.81  3.000
 G07  H32  C14  C13  111.56  3.000
 G07  C5   S8   O10  106.94  3.000
 G07  O10  S8   O9   119.24  3.000
 G07  C5   S8   O9   108.45  3.000
 G07  O10  S8   N11  109.63  3.000
 G07  O9   S8   N11  107.06  3.000
 G07  C5   S8   N11  104.59  3.000
 G07  C6   C5   C4   120.88  3.000
 G07  C4   C5   S8   119.00  3.000
 G07  C6   C5   S8   120.05  3.000
 G07  H35  C4   C3   119.97  3.000
 G07  H35  C4   C5   120.94  3.000
 G07  C3   C4   C5   119.09  3.000
 G07  H36  C3   C2   119.45  3.000
 G07  H36  C3   C4   119.41  3.000
 G07  C2   C3   C4   121.14  3.000
 G07  H37  C6   C7   119.89  3.000
 G07  H37  C6   C5   120.97  3.000
 G07  C7   C6   C5   119.14  3.000
 G07  H38  C7   C2   119.64  3.000
 G07  H38  C7   C6   119.36  3.000
 G07  C2   C7   C6   121.01  3.000
 G07  C1   C2   C7   120.60  3.000
 G07  C7   C2   C3   118.73  3.000
 G07  C1   C2   C3   120.68  3.000
 G07  O2   C1   O1   127.53  3.000
 G07  O2   C1   C2   116.22  3.000
 G07  O1   C1   C2   116.25  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
 G07  CONST_01  C35  C36  C37  C38     0.00   0.0  0
 G07  CONST_02  C35  C34  C33  C38     0.00   0.0  0
 G07  CONST_03  C34  C33  C38  C37     0.00   0.0  0
 G07  CONST_04  C34  C35  C36  C37     0.00   0.0  0
 G07  CONST_05  C33  C38  C37  C36     0.00   0.0  0
 G07  CONST_06  C33  C34  C35  C36     0.00   0.0  0
 G07  CONST_07  C2   C7   C6   C5      0.00   0.0  0
 G07  CONST_08  C2   C3   C4   C5      0.00   0.0  0
 G07  CONST_09  C7   C2   C3   C4      0.00   0.0  0
 G07  CONST_10  C7   C6   C5   C4      0.00   0.0  0
 G07  CONST_11  C6   C7   C2   C3      0.00   0.0  0
 G07  CONST_12  C6   C5   C4   C3      0.00   0.0  0
 G07  CONST_13  C36  C37  C38  C32   180.00   0.0  0
 G07  CONST_14  C34  C33  C38  C32   180.00   0.0  0
 G07  CONST_15  C7   C6   C5   S8    180.00   0.0  0
 G07  CONST_16  C3   C4   C5   S8    180.00   0.0  0
 G07  CONST_17  C1   C2   C3   C4    180.00   0.0  0
 G07  CONST_18  C1   C2   C7   C6    180.00   0.0  0
 G07  CONST_19  H18  C36  C37  C38   180.00   0.0  0
 G07  CONST_20  H20  C34  C33  C38   180.00   0.0  0
 G07  CONST_21  H21  C33  C38  C37   180.00   0.0  0
 G07  CONST_22  H19  C35  C36  C37   180.00   0.0  0
 G07  CONST_23  H17  C37  C36  C35   180.00   0.0  0
 G07  CONST_24  H38  C7   C6   C5    180.00   0.0  0
 G07  CONST_25  H36  C3   C4   C5    180.00   0.0  0
 G07  CONST_26  H37  C6   C5   C4    180.00   0.0  0
 G07  CONST_27  H35  C4   C5   C6    180.00   0.0  0
 G07  Var_01    O28  C29  C30  C31   -33.63  30.0  1
 G07  Var_02    H10  C25  O26  C27   -80.81  30.0  1
 G07  Var_03    C37  C38  C32  C19   -84.55  30.0  2
 G07  Var_04    C6   C5   S8   N11   -95.77  30.0  2
 G07  Var_05    O1   C1   C2   C3   -179.21  30.0  2
 G07  Var_06    N20  C21  O23  C24   177.42  30.0  1
 G07  Var_07    C5   S8   N11  C16    65.90  30.0  3
 G07  Var_08    C19  N20  C21  O22    16.97  30.0  2
 G07  Var_09    S8   N11  C16  C17  -118.67  30.0  2
 G07  Var_10    C13  C12  N11  C16   100.08  30.0  3
 G07  Var_11    C15  C13  C12  N11  -174.80  30.0  3
 G07  Var_12    H29  C15  C13  C12    64.35  30.0  3
 G07  Var_13    H32  C14  C13  C12   -59.07  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
 G07  chir_01  C24  O23  C31  C25  positiv
 G07  chir_02  C31  C27  C24  C30  positiv
 G07  chir_03  C27  O28  O26  C31  positiv
 G07  chir_04  C19  N20  C17  C32  positiv
 G07  chir_05  C17  O18  C19  C16  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
 G07  plan-1  C32  0.020
 G07  plan-1  C38  0.020
 G07  plan-1  C37  0.020
 G07  plan-1  C36  0.020
 G07  plan-1  C35  0.020
 G07  plan-1  C34  0.020
 G07  plan-1  C33  0.020
 G07  plan-1  H17  0.020
 G07  plan-1  H18  0.020
 G07  plan-1  H19  0.020
 G07  plan-1  H20  0.020
 G07  plan-1  H21  0.020
 G07  plan-2  S8   0.020
 G07  plan-2  C5   0.020
 G07  plan-2  C4   0.020
 G07  plan-2  C3   0.020
 G07  plan-2  C6   0.020
 G07  plan-2  C7   0.020
 G07  plan-2  C2   0.020
 G07  plan-2  C1   0.020
 G07  plan-2  H35  0.020
 G07  plan-2  H36  0.020
 G07  plan-2  H37  0.020
 G07  plan-2  H38  0.020
 G07  plan-3  C2   0.020
 G07  plan-3  C1   0.020
 G07  plan-3  O1   0.020
 G07  plan-3  O2   0.020
 G07  plan-4  O22  0.020
 G07  plan-4  C21  0.020
 G07  plan-4  O23  0.020
 G07  plan-4  N20  0.020

