# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 13:10:29 2021
#   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  76  40  .  2022-07-25  2022-11-17
;
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  -0.507   8.4095  15.4249   2.8122
 G07  C21  C  C     0   0.763   8.5810  16.6053   3.0342
 G07  O23  O  O2    0  -0.494   8.5737  17.1497   4.2596
 G07  C24  C  CH1   0   0.009   8.2573  16.3173   5.3715
 G07  C31  C  CH1   0  -0.420   6.7929  16.4662   5.8114
 G07  C30  C  CH2   0  -0.465   5.8046  17.0769   4.8177
 G07  C29  C  CH2   0  -0.184   5.8726  18.5610   5.1466
 G07  O28  O  O2    0  -0.497   6.0649  18.6022   6.5579
 G07  C27  C  CH1   0   0.327   6.8463  17.5240   6.9417
 G07  O26  O  O2    0  -0.501   8.1963  17.9108   7.0666
 G07  C25  C  CH2   0  -0.200   8.9982  16.8556   6.5803
 G07  N20  N  NH1   0  -0.670   8.8209  17.5498   2.1066
 G07  C19  C  CH1   0  -0.101   8.7858  17.2851   0.6825
 G07  C32  C  CH2   0  -0.530   7.7361  18.1852   0.0210
 G07  C38  C  CR6   0   0.149   6.3777  18.0280   0.6500
 G07  C37  C  CR16  0  -0.300   5.6561  16.8422   0.5148
 G07  C36  C  CR16  0  -0.240   4.4043  16.7016   1.0968
 G07  C35  C  CR16  0  -0.269   3.8480  17.7474   1.8235
 G07  C34  C  CR16  0  -0.237   4.5575  18.9307   1.9670
 G07  C33  C  CR16  0  -0.325   5.8142  19.0639   1.3894
 G07  C17  C  CH1   0   0.057  10.1969  17.4410   0.0954
 G07  O18  O  OH1   0  -0.669  10.6062  18.7894   0.0530
 G07  C16  C  CH2   0  -0.355  10.3526  16.9116  -1.3310
 G07  N11  N  N     0  -0.564  10.2893  15.4520  -1.4023
 G07  C12  C  CH2   0  -0.287  11.5791  14.7500  -1.4265
 G07  C13  C  CH1   0  -0.258  12.2194  14.5800  -0.0507
 G07  C15  C  CH3   0  -0.652  13.5531  13.8605  -0.2261
 G07  C14  C  CH3   0  -0.660  11.3080  13.8239   0.9053
 G07  S8   S  S     0   1.367   9.0477  14.7577  -2.2301
 G07  O9   O  OS    0  -0.636   7.8506  15.5414  -1.9728
 G07  O10  O  OS    0  -0.639   9.0532  13.3384  -1.9250
 G07  C5   C  CR6   0  -0.166   9.4425  14.9458  -3.9536
 G07  C4   C  CR16  0  -0.227  10.2254  13.9873  -4.5828
 G07  C3   C  CR16  0  -0.245  10.5819  14.1669  -5.9089
 G07  C6   C  CR16  0  -0.232   8.9966  16.0706  -4.6361
 G07  C7   C  CR16  0  -0.242   9.3541  16.2390  -5.9624
 G07  C2   C  CR6   0  -0.070  10.1505  15.2943  -6.6034
 G07  C1   C  C     0   0.543  10.5080  15.5280  -8.0296
 G07  O1   O  O     0  -0.428  10.1174  16.4752  -8.6659
 G07  O2   O  OH1   0  -0.588  11.3002  14.5894  -8.5196
 G07  H3   H  HCH1  0   0.270   8.5228  15.2833   5.1578
 G07  H4   H  HCH1  0   0.289   6.4457  15.5039   6.1878
 G07  H5   H  HCH2  0   0.254   4.8033  16.6958   5.0254
 G07  H6   H  HCH2  0   0.262   6.0107  16.8674   3.7691
 G07  H7   H  HCH2  0   0.214   6.6970  19.0520   4.6193
 G07  H8   H  HCH2  0   0.233   4.9546  19.1002   4.9142
 G07  H9   H  HCH1  0   0.222   6.4742  17.1615   7.9065
 G07  H10  H  HCH2  0   0.224   9.1028  16.0552   7.3240
 G07  H11  H  HCH2  0   0.254   9.9944  17.2339   6.3480
 G07  H12  H  HNH1  0   0.395   8.8491  18.5102   2.4148
 G07  H14  H  HCH1  0   0.263   8.4897  16.2427   0.5609
 G07  H15  H  HCH2  0   0.262   7.6757  17.9458  -1.0420
 G07  H16  H  HCH2  0   0.249   8.0512  19.2284   0.0899
 G07  H17  H  HCR6  0   0.249   6.0719  16.0244  -0.0615
 G07  H18  H  HCR6  0   0.251   3.8584  15.7740   0.9791
 G07  H19  H  HCR6  0   0.251   2.8699  17.6379   2.2736
 G07  H20  H  HCR6  0   0.252   4.1344  19.7527   2.5302
 G07  H21  H  HCR6  0   0.245   6.3609  19.9927   1.5072
 G07  H22  H  HCH1  0   0.239  10.8642  16.8595   0.7437
 G07  H23  H  HOH1  0   0.456  10.8091  19.0818   0.9465
 G07  H24  H  HCH2  0   0.277  11.3312  17.2220  -1.7060
 G07  H25  H  HCH2  0   0.272   9.6185  17.3754  -1.9918
 G07  H26  H  HCH2  0   0.259  11.4436  13.7545  -1.8502
 G07  H27  H  HCH2  0   0.256  12.2601  15.2908  -2.0922
 G07  H28  H  HCH1  0   0.232  12.4361  15.5692   0.3654
 G07  H29  H  HCH3  0   0.236  14.0661  13.7596   0.7310
 G07  H30  H  HCH3  0   0.219  13.4098  12.8553  -0.6300
 G07  H31  H  HCH3  0   0.231  14.2179  14.4012  -0.9021
 G07  H32  H  HCH3  0   0.227  11.7990  13.6785   1.8685
 G07  H33  H  HCH3  0   0.240  10.3714  14.3491   1.0911
 G07  H34  H  HCH3  0   0.217  11.0610  12.8377   0.5056
 G07  H35  H  HCR6  0   0.294  10.5535  13.0998  -4.0604
 G07  H36  H  HCR6  0   0.284  11.1902  13.4145  -6.3899
 G07  H37  H  HCR6  0   0.292   8.3664  16.8058  -4.1549
 G07  H38  H  HCR6  0   0.282   9.0049  17.1110  -6.4976
 G07  H39  H  HOH1  0   0.492  11.5122  14.7797  -9.4459

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   double    1.206  0.020  1.206
 G07  O2   C1   single    1.322  0.020  1.322
 G07  C1   C2   single    1.489  0.020  1.489
 G07  C2   C7   aromatic  1.392  0.020  1.392
 G07  C2   C3   aromatic  1.393  0.020  1.393
 G07  C7   C6   aromatic  1.384  0.020  1.384
 G07  C3   C4   aromatic  1.385  0.020  1.385
 G07  C6   C5   aromatic  1.389  0.020  1.389
 G07  C4   C5   aromatic  1.388  0.020  1.388
 G07  C5   S8   single    1.778  0.020  1.778
 G07  S8   O9   double    1.454  0.020  1.454
 G07  S8   O10  double    1.452  0.020  1.452
 G07  S8   N11  single    1.646  0.020  1.646
 G07  C12  N11  single    1.469  0.020  1.469
 G07  C12  C13  single    1.527  0.020  1.527
 G07  N11  C16  single    1.463  0.020  1.463
 G07  C16  C17  single    1.529  0.020  1.529
 G07  C15  C13  single    1.526  0.020  1.526
 G07  C13  C14  single    1.522  0.020  1.522
 G07  C32  C38  single    1.505  0.020  1.505
 G07  C32  C19  single    1.533  0.020  1.533
 G07  C17  O18  single    1.410  0.020  1.410
 G07  C17  C19  single    1.536  0.020  1.536
 G07  C37  C38  aromatic  1.395  0.020  1.395
 G07  C37  C36  aromatic  1.388  0.020  1.388
 G07  C38  C33  aromatic  1.392  0.020  1.392
 G07  C19  N20  single    1.449  0.020  1.449
 G07  C36  C35  aromatic  1.390  0.020  1.390
 G07  C33  C34  aromatic  1.390  0.020  1.390
 G07  C35  C34  aromatic  1.387  0.020  1.387
 G07  N20  C21  single    1.345  0.020  1.345
 G07  O22  C21  double    1.213  0.020  1.213
 G07  C21  O23  single    1.341  0.020  1.341
 G07  O23  C24  single    1.425  0.020  1.425
 G07  C30  C29  single    1.522  0.020  1.522
 G07  C30  C31  single    1.529  0.020  1.529
 G07  C24  C31  single    1.536  0.020  1.536
 G07  C24  C25  single    1.517  0.020  1.517
 G07  C29  O28  single    1.425  0.020  1.425
 G07  C31  C27  single    1.549  0.020  1.549
 G07  O28  C27  single    1.386  0.020  1.386
 G07  C25  O26  single    1.412  0.020  1.412
 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    0.860  0.020  1.020
 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
 G07  O2   H39  single    0.850  0.020  0.980

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  110.25  3.000
 G07  O23  C21  O22  124.16  3.000
 G07  N20  C21  O22  125.59  3.000
 G07  C24  O23  C21  118.51  3.000
 G07  H3   C24  C25  111.99  3.000
 G07  H3   C24  C31  112.38  3.000
 G07  C25  C24  C31  101.72  3.000
 G07  H3   C24  O23  110.34  3.000
 G07  C25  C24  O23  107.83  3.000
 G07  C31  C24  O23  112.25  3.000
 G07  H4   C31  C27  111.22  3.000
 G07  H4   C31  C30  111.79  3.000
 G07  C27  C31  C30  102.93  3.000
 G07  H4   C31  C24  108.48  3.000
 G07  C27  C31  C24  104.02  3.000
 G07  C30  C31  C24  117.96  3.000
 G07  H6   C30  H5   106.84  3.000
 G07  H6   C30  C29  112.79  3.000
 G07  H5   C30  C29  109.90  3.000
 G07  H6   C30  C31  115.26  3.000
 G07  H5   C30  C31  109.27  3.000
 G07  C29  C30  C31  102.72  3.000
 G07  H8   C29  H7   108.04  3.000
 G07  H8   C29  O28  108.10  3.000
 G07  H7   C29  O28  111.24  3.000
 G07  H8   C29  C30  113.51  3.000
 G07  H7   C29  C30  111.53  3.000
 G07  O28  C29  C30  104.38  3.000
 G07  C27  O28  C29  109.14  3.000
 G07  H9   C27  O26  109.75  3.000
 G07  H9   C27  O28  108.04  3.000
 G07  O26  C27  O28  110.55  3.000
 G07  H9   C27  C31  113.88  3.000
 G07  O26  C27  C31  106.56  3.000
 G07  O28  C27  C31  108.05  3.000
 G07  C25  O26  C27  107.96  3.000
 G07  H11  C25  H10  108.07  3.000
 G07  H11  C25  O26  109.45  3.000
 G07  H10  C25  O26  111.46  3.000
 G07  H11  C25  C24  113.55  3.000
 G07  H10  C25  C24  109.13  3.000
 G07  O26  C25  C24  105.21  3.000
 G07  H12  N20  C19  118.34  3.000
 G07  H12  N20  C21  117.55  3.000
 G07  C19  N20  C21  123.03  3.000
 G07  H14  C19  C17  107.68  3.000
 G07  H14  C19  C32  109.10  3.000
 G07  C17  C19  C32  113.86  3.000
 G07  H14  C19  N20  106.90  3.000
 G07  C17  C19  N20  109.56  3.000
 G07  C32  C19  N20  109.48  3.000
 G07  H16  C32  H15  106.68  3.000
 G07  H16  C32  C38  109.50  3.000
 G07  H15  C32  C38  109.53  3.000
 G07  H16  C32  C19  109.64  3.000
 G07  H15  C32  C19  109.24  3.000
 G07  C38  C32  C19  112.11  3.000
 G07  C33  C38  C37  118.35  3.000
 G07  C33  C38  C32  120.64  3.000
 G07  C37  C38  C32  121.01  3.000
 G07  H17  C37  C36  119.53  3.000
 G07  H17  C37  C38  119.66  3.000
 G07  C36  C37  C38  120.81  3.000
 G07  H18  C36  C35  119.98  3.000
 G07  H18  C36  C37  119.74  3.000
 G07  C35  C36  C37  120.28  3.000
 G07  H19  C35  C34  120.37  3.000
 G07  H19  C35  C36  120.21  3.000
 G07  C34  C35  C36  119.43  3.000
 G07  H20  C34  C33  119.79  3.000
 G07  H20  C34  C35  120.11  3.000
 G07  C33  C34  C35  120.09  3.000
 G07  H21  C33  C34  119.54  3.000
 G07  H21  C33  C38  119.42  3.000
 G07  C34  C33  C38  121.04  3.000
 G07  H22  C17  C16  107.80  3.000
 G07  H22  C17  O18  110.38  3.000
 G07  C16  C17  O18  105.87  3.000
 G07  H22  C17  C19  106.20  3.000
 G07  O18  C17  C19  112.04  3.000
 G07  C16  C17  C19  114.51  3.000
 G07  H23  O18  C17  108.91  3.000
 G07  H25  C16  H24  105.89  3.000
 G07  H25  C16  N11  111.44  3.000
 G07  H24  C16  N11  107.79  3.000
 G07  H25  C16  C17  110.43  3.000
 G07  H24  C16  C17  108.23  3.000
 G07  N11  C16  C17  112.73  3.000
 G07  S8   N11  C12  116.91  3.000
 G07  C12  N11  C16  116.09  3.000
 G07  S8   N11  C16  118.57  3.000
 G07  H27  C12  H26  106.97  3.000
 G07  H27  C12  C13  109.99  3.000
 G07  H26  C12  C13  107.49  3.000
 G07  H27  C12  N11  108.67  3.000
 G07  H26  C12  N11  109.49  3.000
 G07  C13  C12  N11  113.99  3.000
 G07  H28  C13  C14  109.19  3.000
 G07  H28  C13  C15  107.27  3.000
 G07  C14  C13  C15  111.19  3.000
 G07  H28  C13  C12  108.95  3.000
 G07  C14  C13  C12  111.73  3.000
 G07  C15  C13  C12  108.39  3.000
 G07  H31  C15  H30  107.86  3.000
 G07  H31  C15  H29  107.63  3.000
 G07  H30  C15  H29  107.52  3.000
 G07  H31  C15  C13  111.71  3.000
 G07  H30  C15  C13  111.20  3.000
 G07  H29  C15  C13  110.73  3.000
 G07  H34  C14  H33  107.64  3.000
 G07  H34  C14  H32  107.73  3.000
 G07  H33  C14  H32  107.50  3.000
 G07  H34  C14  C13  110.73  3.000
 G07  H33  C14  C13  112.48  3.000
 G07  H32  C14  C13  110.57  3.000
 G07  C5   S8   O10  107.83  3.000
 G07  O10  S8   O9   119.54  3.000
 G07  C5   S8   O9   107.30  3.000
 G07  O10  S8   N11  107.69  3.000
 G07  O9   S8   N11  107.74  3.000
 G07  C5   S8   N11  105.99  3.000
 G07  C6   C5   C4   121.16  3.000
 G07  C4   C5   S8   119.43  3.000
 G07  C6   C5   S8   119.38  3.000
 G07  H35  C4   C3   119.42  3.000
 G07  H35  C4   C5   121.27  3.000
 G07  C3   C4   C5   119.31  3.000
 G07  H36  C3   C2   121.07  3.000
 G07  H36  C3   C4   118.75  3.000
 G07  C2   C3   C4   120.18  3.000
 G07  H37  C6   C7   119.62  3.000
 G07  H37  C6   C5   121.27  3.000
 G07  C7   C6   C5   119.11  3.000
 G07  H38  C7   C2   120.28  3.000
 G07  H38  C7   C6   119.29  3.000
 G07  C2   C7   C6   120.43  3.000
 G07  C1   C2   C7   118.16  3.000
 G07  C7   C2   C3   119.80  3.000
 G07  C1   C2   C3   122.04  3.000
 G07  O2   C1   O1   123.78  3.000
 G07  O2   C1   C2   112.79  3.000
 G07  O1   C1   C2   123.43  3.000
 G07  H39  O2   C1   110.23  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  CONST_28  H39  O2   C1   C2    180.00   0.0  0
 G07  Var_01    O28  C29  C30  C31   -34.98  30.0  1
 G07  Var_02    H10  C25  O26  C27   -79.48  30.0  1
 G07  Var_03    C37  C38  C32  C19   -68.03  30.0  2
 G07  Var_04    C6   C5   S8   N11   -90.85  30.0  2
 G07  Var_05    O1   C1   C2   C3    177.82  30.0  2
 G07  Var_06    N20  C21  O23  C24   176.37  30.0  1
 G07  Var_07    C5   S8   N11  C16    76.32  30.0  1
 G07  Var_08    C19  N20  C21  O22     5.77  30.0  2
 G07  Var_09    S8   N11  C16  C17   115.88  30.0  3
 G07  Var_10    C13  C12  N11  C16    80.91  30.0  2
 G07  Var_11    C15  C13  C12  N11  -179.11  30.0  3
 G07  Var_12    H29  C15  C13  C12   177.39  30.0  3
 G07  Var_13    H32  C14  C13  C12   177.75  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-3  H39  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

