# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 16:16:39 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
#   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(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
 G08  G08  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate'  ligand  77  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_G08
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
 G08  O22  O  O     0  -0.499  -3.0077  -1.9855  -0.0980
 G08  C21  C  C     0   0.771  -2.6976  -0.8562   0.2104
 G08  O23  O  O2    0  -0.491  -3.5783   0.0818   0.5905
 G08  C24  C  CH1   0   0.033  -4.9544  -0.2333   0.4822
 G08  C31  C  CH1   0  -0.439  -5.7907   1.0170   0.7204
 G08  C30  C  CH2   0  -0.475  -5.3205   1.9163   1.8658
 G08  C29  C  CH2   0  -0.175  -6.6366   2.3061   2.5160
 G08  O28  O  O2    0  -0.503  -7.4647   1.1587   2.3934
 G08  C27  C  CH1   0   0.336  -7.1142   0.4348   1.2466
 G08  O26  O  O2    0  -0.496  -6.8820  -0.9138   1.5585
 G08  C25  C  CH2   0  -0.205  -5.4903  -1.1760   1.5579
 G08  N20  N  NH1   0  -0.663  -1.4426  -0.3667   0.2571
 G08  C19  C  CH1   0  -0.082  -0.3223  -1.0496  -0.3468
 G08  C32  C  CH2   0  -0.564  -0.0711  -0.5188  -1.7728
 G08  C38  C  CR6   0   0.145  -1.3079  -0.6139  -2.6192
 G08  C37  C  CR16  0  -0.288  -1.6304  -1.8040  -3.2661
 G08  C36  C  CR16  0  -0.243  -2.8057  -1.9217  -3.9931
 G08  C35  C  CR16  0  -0.269  -3.6838  -0.8480  -4.0767
 G08  C34  C  CR16  0  -0.237  -3.3707   0.3447  -3.4394
 G08  C33  C  CR16  0  -0.310  -2.1885   0.4596  -2.7196
 G08  C17  C  CH1   0   0.002   0.8952  -0.9183   0.5805
 G08  O18  O  OH1   0  -0.648   1.2620   0.4227   0.7930
 G08  C16  C  CH2   0  -0.337   2.0546  -1.7846   0.0850
 G08  N11  N  N     0  -0.588   3.2630  -1.6098   0.8718
 G08  C12  C  CH2   0  -0.281   3.2179  -1.8524   2.3074
 G08  C13  C  CH1   0  -0.256   2.9223  -3.3104   2.6582
 G08  C15  C  CH3   0  -0.656   3.9439  -4.2533   2.0372
 G08  C14  C  CH3   0  -0.654   2.8805  -3.4500   4.1760
 G08  S8   S  S     0   1.382   4.6341  -1.1768   0.0952
 G08  O9   O  OS    0  -0.645   5.7136  -1.1614   1.0679
 G08  O10  O  OS    0  -0.646   4.7803  -1.9695  -1.1160
 G08  C5   C  CR6   0  -0.191   4.3182   0.4949  -0.4169
 G08  C4   C  CR16  0  -0.216   4.4308   1.5141   0.5212
 G08  C3   C  CR16  0  -0.255   4.1067   2.8071   0.1549
 G08  C6   C  CR16  0  -0.256   3.8930   0.7569  -1.7106
 G08  C7   C  CR16  0  -0.267   3.5717   2.0595  -2.0671
 G08  C2   C  CR6   0  -0.029   3.6821   3.0922  -1.1418
 G08  C1   C  C     0   0.495   3.3253   4.5119  -1.4713
 G08  O1   O  O     0  -0.472   2.9695   5.2821  -0.5918
 G08  N1   N  NH2   0  -0.808   3.4215   4.8588  -2.7607
 G08  H1   H  HCH1  0   0.266  -5.1667  -0.6418  -0.5100
 G08  H2   H  HCH1  0   0.287  -5.9394   1.5938  -0.1932
 G08  H3   H  HCH2  0   0.247  -4.6962   1.3744   2.5793
 G08  H4   H  HCH2  0   0.261  -4.7548   2.7801   1.5197
 G08  H5   H  HCH2  0   0.239  -6.5408   2.5572   3.5731
 G08  H6   H  HCH2  0   0.212  -7.0885   3.1632   2.0032
 G08  H7   H  HCH1  0   0.225  -7.9381   0.4658   0.5273
 G08  H8   H  HCH2  0   0.250  -5.3359  -2.2296   1.3324
 G08  H9   H  HCH2  0   0.218  -5.0282  -0.9579   2.5295
 G08  H10  H  HNH1  0   0.394  -1.3283   0.6174   0.4503
 G08  H11  H  HCH1  0   0.275  -0.5767  -2.1090  -0.4086
 G08  H12  H  HCH2  0   0.246   0.2588   0.5234  -1.7268
 G08  H13  H  HCH2  0   0.266   0.7349  -1.0876  -2.2417
 G08  H14  H  HCR6  0   0.244  -0.9549  -2.6492  -3.1985
 G08  H15  H  HCR6  0   0.251  -3.0387  -2.8529  -4.4941
 G08  H16  H  HCR6  0   0.252  -4.6027  -0.9388  -4.6418
 G08  H17  H  HCR6  0   0.251  -4.0455   1.1888  -3.5033
 G08  H18  H  HCR6  0   0.247  -1.9466   1.3976  -2.2335
 G08  H19  H  HCH1  0   0.264   0.5751  -1.2878   1.5593
 G08  H20  H  HOH1  0   0.444   1.6526   0.7897  -0.0070
 G08  H21  H  HCH2  0   0.278   1.7437  -2.8335   0.0946
 G08  H22  H  HCH2  0   0.268   2.2751  -1.5575  -0.9591
 G08  H23  H  HCH2  0   0.269   4.1729  -1.5659   2.7446
 G08  H24  H  HCH2  0   0.255   2.4669  -1.1959   2.7551
 G08  H25  H  HCH1  0   0.228   1.9295  -3.5700   2.2735
 G08  H26  H  HCH3  0   0.218   4.9540  -4.0151   2.3782
 G08  H27  H  HCH3  0   0.234   3.7348  -5.2875   2.3130
 G08  H28  H  HCH3  0   0.227   3.9401  -4.1987   0.9477
 G08  H29  H  HCH3  0   0.219   3.8494  -3.2086   4.6196
 G08  H30  H  HCH3  0   0.230   2.1364  -2.7853   4.6188
 G08  H31  H  HCH3  0   0.235   2.6270  -4.4696   4.4671
 G08  H32  H  HCR6  0   0.289   4.7584   1.3089   1.5315
 G08  H33  H  HCR6  0   0.280   4.1880   3.6012   0.8840
 G08  H34  H  HCR6  0   0.299   3.8120  -0.0315  -2.4460
 G08  H35  H  HCR6  0   0.281   3.2183   2.2423  -3.0732
 G08  H36  H  HNH2  0   0.417   3.8377   4.2626  -3.4548
 G08  H37  H  HNH2  0   0.410   3.2137   5.8047  -3.0383

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
 G08  O26  C27  single    1.404  0.020  1.404
 G08  O26  C25  single    1.416  0.020  1.416
 G08  C27  O28  single    1.401  0.020  1.401
 G08  C27  C31  single    1.539  0.020  1.539
 G08  C25  C24  single    1.527  0.020  1.527
 G08  O28  C29  single    1.420  0.020  1.420
 G08  C31  C24  single    1.523  0.020  1.523
 G08  C31  C30  single    1.530  0.020  1.530
 G08  C24  O23  single    1.416  0.020  1.416
 G08  C29  C30  single    1.519  0.020  1.519
 G08  O23  C21  single    1.342  0.020  1.342
 G08  C21  O22  double    1.211  0.020  1.211
 G08  C21  N20  single    1.348  0.020  1.348
 G08  C36  C35  aromatic  1.390  0.020  1.390
 G08  C36  C37  aromatic  1.387  0.020  1.387
 G08  N20  C19  single    1.444  0.020  1.444
 G08  C35  C34  aromatic  1.388  0.020  1.388
 G08  C37  C38  aromatic  1.392  0.020  1.392
 G08  C34  C33  aromatic  1.389  0.020  1.389
 G08  C38  C33  aromatic  1.392  0.020  1.392
 G08  C38  C32  single    1.502  0.020  1.502
 G08  C19  C32  single    1.542  0.020  1.542
 G08  C19  C17  single    1.536  0.020  1.536
 G08  O18  C17  single    1.406  0.020  1.406
 G08  C14  C13  single    1.525  0.020  1.525
 G08  C17  C16  single    1.530  0.020  1.530
 G08  C13  C15  single    1.523  0.020  1.523
 G08  C13  C12  single    1.529  0.020  1.529
 G08  C16  N11  single    1.453  0.020  1.453
 G08  N11  C12  single    1.457  0.020  1.457
 G08  N11  S8   single    1.634  0.020  1.634
 G08  O10  S8   double    1.455  0.020  1.455
 G08  O9   S8   double    1.453  0.020  1.453
 G08  S8   C5   single    1.777  0.020  1.777
 G08  C5   C4   aromatic  1.390  0.020  1.390
 G08  C5   C6   aromatic  1.387  0.020  1.387
 G08  C4   C3   aromatic  1.382  0.020  1.382
 G08  C6   C7   aromatic  1.388  0.020  1.388
 G08  C3   C2   aromatic  1.394  0.020  1.394
 G08  C7   C2   aromatic  1.391  0.020  1.391
 G08  C2   C1   single    1.500  0.020  1.500
 G08  C1   O1   double    1.222  0.020  1.222
 G08  C1   N1   single    1.339  0.020  1.339
 G08  C24  H1   single    0.970  0.020  1.090
 G08  C31  H2   single    0.970  0.020  1.090
 G08  C30  H3   single    0.970  0.020  1.090
 G08  C30  H4   single    0.970  0.020  1.090
 G08  C29  H5   single    0.970  0.020  1.090
 G08  C29  H6   single    0.970  0.020  1.090
 G08  C27  H7   single    0.970  0.020  1.090
 G08  C25  H8   single    0.970  0.020  1.090
 G08  C25  H9   single    0.970  0.020  1.090
 G08  N20  H10  single    0.890  0.020  1.040
 G08  C19  H11  single    0.970  0.020  1.090
 G08  C32  H12  single    0.970  0.020  1.090
 G08  C32  H13  single    0.970  0.020  1.090
 G08  C37  H14  single    0.930  0.020  1.080
 G08  C36  H15  single    0.930  0.020  1.080
 G08  C35  H16  single    0.930  0.020  1.080
 G08  C34  H17  single    0.930  0.020  1.080
 G08  C33  H18  single    0.930  0.020  1.080
 G08  C17  H19  single    0.970  0.020  1.090
 G08  O18  H20  single    0.850  0.020  0.980
 G08  C16  H21  single    0.970  0.020  1.090
 G08  C16  H22  single    0.970  0.020  1.090
 G08  C12  H23  single    0.970  0.020  1.090
 G08  C12  H24  single    0.970  0.020  1.090
 G08  C13  H25  single    0.970  0.020  1.090
 G08  C15  H26  single    0.970  0.020  1.090
 G08  C15  H27  single    0.970  0.020  1.090
 G08  C15  H28  single    0.970  0.020  1.090
 G08  C14  H29  single    0.970  0.020  1.090
 G08  C14  H30  single    0.970  0.020  1.090
 G08  C14  H31  single    0.970  0.020  1.090
 G08  C4   H32  single    0.930  0.020  1.080
 G08  C3   H33  single    0.930  0.020  1.080
 G08  C6   H34  single    0.930  0.020  1.080
 G08  C7   H35  single    0.930  0.020  1.080
 G08  N1   H36  single    0.860  0.020  1.020
 G08  N1   H37  single    0.860  0.020  1.020

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
 G08  N20  C21  O23  110.34  3.000
 G08  N20  C21  O22  125.86  3.000
 G08  O23  C21  O22  123.78  3.000
 G08  C24  O23  C21  117.43  3.000
 G08  H1   C24  C25  109.89  3.000
 G08  H1   C24  C31  109.99  3.000
 G08  C25  C24  C31  101.76  3.000
 G08  H1   C24  O23  109.95  3.000
 G08  C31  C24  O23  109.82  3.000
 G08  C25  C24  O23  115.12  3.000
 G08  H2   C31  C27  111.67  3.000
 G08  H2   C31  C30  110.98  3.000
 G08  C27  C31  C30  103.34  3.000
 G08  H2   C31  C24  112.21  3.000
 G08  C30  C31  C24  115.52  3.000
 G08  C27  C31  C24  102.43  3.000
 G08  H4   C30  H3   107.71  3.000
 G08  H4   C30  C29  112.50  3.000
 G08  H3   C30  C29  110.06  3.000
 G08  H4   C30  C31  112.82  3.000
 G08  H3   C30  C31  111.90  3.000
 G08  C29  C30  C31  101.83  3.000
 G08  H6   C29  H5   108.03  3.000
 G08  H6   C29  O28  110.54  3.000
 G08  H5   C29  O28  108.72  3.000
 G08  H6   C29  C30  110.95  3.000
 G08  H5   C29  C30  113.45  3.000
 G08  O28  C29  C30  105.12  3.000
 G08  C27  O28  C29  110.02  3.000
 G08  H7   C27  O26  107.33  3.000
 G08  H7   C27  O28  109.58  3.000
 G08  O26  C27  O28  110.86  3.000
 G08  H7   C27  C31  114.34  3.000
 G08  O28  C27  C31  107.44  3.000
 G08  O26  C27  C31  107.29  3.000
 G08  C25  O26  C27  109.90  3.000
 G08  H9   C25  H8   108.42  3.000
 G08  H9   C25  O26  112.12  3.000
 G08  H8   C25  O26  108.58  3.000
 G08  H9   C25  C24  110.67  3.000
 G08  H8   C25  C24  113.68  3.000
 G08  O26  C25  C24  103.35  3.000
 G08  H10  N20  C19  116.95  3.000
 G08  H10  N20  C21  117.78  3.000
 G08  C19  N20  C21  122.41  3.000
 G08  H11  C19  C17  107.58  3.000
 G08  H11  C19  C32  108.65  3.000
 G08  C17  C19  C32  113.56  3.000
 G08  H11  C19  N20  107.57  3.000
 G08  C17  C19  N20  108.78  3.000
 G08  C32  C19  N20  110.50  3.000
 G08  H13  C32  H12  106.96  3.000
 G08  H13  C32  C38  109.44  3.000
 G08  H12  C32  C38  109.41  3.000
 G08  H13  C32  C19  109.75  3.000
 G08  H12  C32  C19  109.76  3.000
 G08  C38  C32  C19  111.42  3.000
 G08  C33  C38  C37  118.62  3.000
 G08  C33  C38  C32  120.85  3.000
 G08  C37  C38  C32  120.45  3.000
 G08  H14  C37  C36  119.64  3.000
 G08  H14  C37  C38  119.54  3.000
 G08  C36  C37  C38  120.82  3.000
 G08  H15  C36  C35  120.05  3.000
 G08  H15  C36  C37  119.86  3.000
 G08  C35  C36  C37  120.10  3.000
 G08  H16  C35  C34  120.21  3.000
 G08  H16  C35  C36  120.20  3.000
 G08  C34  C35  C36  119.59  3.000
 G08  H17  C34  C33  119.78  3.000
 G08  H17  C34  C35  120.15  3.000
 G08  C33  C34  C35  120.07  3.000
 G08  H18  C33  C34  119.61  3.000
 G08  H18  C33  C38  119.60  3.000
 G08  C34  C33  C38  120.80  3.000
 G08  H19  C17  C16  108.68  3.000
 G08  H19  C17  O18  105.26  3.000
 G08  C16  C17  O18  113.03  3.000
 G08  H19  C17  C19  106.22  3.000
 G08  C16  C17  C19  110.90  3.000
 G08  O18  C17  C19  112.30  3.000
 G08  H20  O18  C17  110.10  3.000
 G08  H22  C16  H21  105.39  3.000
 G08  H22  C16  N11  108.98  3.000
 G08  H21  C16  N11  110.31  3.000
 G08  H22  C16  C17  110.20  3.000
 G08  H21  C16  C17  108.94  3.000
 G08  N11  C16  C17  112.76  3.000
 G08  S8   N11  C12  122.58  3.000
 G08  S8   N11  C16  118.19  3.000
 G08  C12  N11  C16  119.22  3.000
 G08  H24  C12  H23  106.27  3.000
 G08  H24  C12  C13  110.24  3.000
 G08  H23  C12  C13  109.18  3.000
 G08  H24  C12  N11  108.95  3.000
 G08  H23  C12  N11  108.95  3.000
 G08  C13  C12  N11  113.02  3.000
 G08  H25  C13  C14  107.63  3.000
 G08  H25  C13  C15  108.54  3.000
 G08  C14  C13  C15  111.58  3.000
 G08  H25  C13  C12  108.69  3.000
 G08  C15  C13  C12  111.55  3.000
 G08  C14  C13  C12  108.73  3.000
 G08  H28  C15  H27  107.42  3.000
 G08  H28  C15  H26  107.70  3.000
 G08  H27  C15  H26  107.77  3.000
 G08  H28  C15  C13  111.96  3.000
 G08  H27  C15  C13  110.82  3.000
 G08  H26  C15  C13  110.98  3.000
 G08  H31  C14  H30  107.62  3.000
 G08  H31  C14  H29  107.72  3.000
 G08  H30  C14  H29  107.78  3.000
 G08  H31  C14  C13  110.96  3.000
 G08  H30  C14  C13  111.52  3.000
 G08  H29  C14  C13  111.07  3.000
 G08  C5   S8   O10  106.89  3.000
 G08  C5   S8   O9   108.36  3.000
 G08  O10  S8   O9   119.24  3.000
 G08  C5   S8   N11  103.71  3.000
 G08  O9   S8   N11  107.94  3.000
 G08  O10  S8   N11  109.61  3.000
 G08  C6   C5   C4   121.07  3.000
 G08  C6   C5   S8   120.07  3.000
 G08  C4   C5   S8   118.76  3.000
 G08  H32  C4   C3   119.73  3.000
 G08  H32  C4   C5   121.06  3.000
 G08  C3   C4   C5   119.21  3.000
 G08  H33  C3   C2   120.00  3.000
 G08  H33  C3   C4   119.39  3.000
 G08  C2   C3   C4   120.61  3.000
 G08  H34  C6   C7   119.49  3.000
 G08  H34  C6   C5   121.32  3.000
 G08  C7   C6   C5   119.19  3.000
 G08  H35  C7   C2   121.27  3.000
 G08  H35  C7   C6   118.22  3.000
 G08  C2   C7   C6   120.50  3.000
 G08  C1   C2   C7   122.52  3.000
 G08  C1   C2   C3   118.05  3.000
 G08  C7   C2   C3   119.41  3.000
 G08  N1   C1   O1   123.43  3.000
 G08  N1   C1   C2   116.07  3.000
 G08  O1   C1   C2   120.50  3.000
 G08  H37  N1   H36  116.88  3.000
 G08  H37  N1   C1   119.59  3.000
 G08  H36  N1   C1   122.76  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
 G08  CONST_01  C35  C36  C37  C38     0.00   0.0  0
 G08  CONST_02  C35  C34  C33  C38     0.00   0.0  0
 G08  CONST_03  C34  C35  C36  C37     0.00   0.0  0
 G08  CONST_04  C34  C33  C38  C37     0.00   0.0  0
 G08  CONST_05  C33  C34  C35  C36     0.00   0.0  0
 G08  CONST_06  C33  C38  C37  C36     0.00   0.0  0
 G08  CONST_07  C2   C3   C4   C5      0.00   0.0  0
 G08  CONST_08  C2   C7   C6   C5      0.00   0.0  0
 G08  CONST_09  C7   C6   C5   C4      0.00   0.0  0
 G08  CONST_10  C7   C2   C3   C4      0.00   0.0  0
 G08  CONST_11  C6   C5   C4   C3      0.00   0.0  0
 G08  CONST_12  C6   C7   C2   C3      0.00   0.0  0
 G08  CONST_13  C36  C37  C38  C32   180.00   0.0  0
 G08  CONST_14  C34  C33  C38  C32   180.00   0.0  0
 G08  CONST_15  C3   C4   C5   S8    180.00   0.0  0
 G08  CONST_16  C7   C6   C5   S8    180.00   0.0  0
 G08  CONST_17  C1   C2   C3   C4    180.00   0.0  0
 G08  CONST_18  C1   C2   C7   C6    180.00   0.0  0
 G08  CONST_19  H15  C36  C37  C38   180.00   0.0  0
 G08  CONST_20  H17  C34  C33  C38   180.00   0.0  0
 G08  CONST_21  H16  C35  C36  C37   180.00   0.0  0
 G08  CONST_22  H18  C33  C38  C37   180.00   0.0  0
 G08  CONST_23  H14  C37  C36  C35   180.00   0.0  0
 G08  CONST_24  H33  C3   C4   C5    180.00   0.0  0
 G08  CONST_25  H35  C7   C6   C5    180.00   0.0  0
 G08  CONST_26  H34  C6   C5   C4    180.00   0.0  0
 G08  CONST_27  H32  C4   C5   C6    180.00   0.0  0
 G08  CONST_28  H36  N1   C1   C2      0.00   0.0  0
 G08  CONST_29  H37  N1   C1   C2    180.00   0.0  0
 G08  Var_01    O28  C29  C30  C31    35.21  30.0  1
 G08  Var_02    H8   C25  O26  C27  -153.70  30.0  1
 G08  Var_03    C37  C38  C32  C19   -83.75  30.0  3
 G08  Var_04    C4   C5   S8   N11    78.31  30.0  2
 G08  Var_05    O1   C1   C2   C3    -24.75  30.0  2
 G08  Var_06    N20  C21  O23  C24   174.44  30.0  3
 G08  Var_07    C5   S8   N11  C16    69.29  30.0  3
 G08  Var_08    C19  N20  C21  O22    14.35  30.0  2
 G08  Var_09    C12  N11  C16  C17    57.09  30.0  3
 G08  Var_10    C13  C12  N11  C16    64.79  30.0  3
 G08  Var_11    C14  C13  C12  N11  -179.30  30.0  2
 G08  Var_12    H29  C14  C13  C12   -62.76  30.0  3
 G08  Var_13    H26  C15  C13  C12    59.05  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
 G08  chir_01  C24  C25  C31  O23  negativ
 G08  chir_02  C31  C30  C24  C27  negativ
 G08  chir_03  C27  O26  O28  C31  negativ
 G08  chir_04  C19  N20  C32  C17  negativ
 G08  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
 G08  plan-1  C32  0.020
 G08  plan-1  C38  0.020
 G08  plan-1  C37  0.020
 G08  plan-1  C36  0.020
 G08  plan-1  C35  0.020
 G08  plan-1  C34  0.020
 G08  plan-1  C33  0.020
 G08  plan-1  H14  0.020
 G08  plan-1  H15  0.020
 G08  plan-1  H16  0.020
 G08  plan-1  H17  0.020
 G08  plan-1  H18  0.020
 G08  plan-2  S8   0.020
 G08  plan-2  C5   0.020
 G08  plan-2  C4   0.020
 G08  plan-2  C3   0.020
 G08  plan-2  C6   0.020
 G08  plan-2  C7   0.020
 G08  plan-2  C2   0.020
 G08  plan-2  C1   0.020
 G08  plan-2  H32  0.020
 G08  plan-2  H33  0.020
 G08  plan-2  H34  0.020
 G08  plan-2  H35  0.020
 G08  plan-3  C2   0.020
 G08  plan-3  C1   0.020
 G08  plan-3  O1   0.020
 G08  plan-3  N1   0.020
 G08  plan-3  H36  0.020
 G08  plan-3  H37  0.020
 G08  plan-4  O22  0.020
 G08  plan-4  C21  0.020
 G08  plan-4  O23  0.020
 G08  plan-4  N20  0.020

