# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 13:09:53 2022
#   Inital geometry file: a 188 line input string
#   Ligand name: (2~{S})-2-[2-(3,4-dihydro-2~{H}-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCNc4c3)c([C@H](OC(C)(C)C)C(O)=O)c(C)c2N[S](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
 940  940  '(2~{S})-2-[2-(3,4-dihydro-2~{H}-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid'  ligand  77  40  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_940
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
 940  O6   O  OS     0  -0.660  37.7938  -35.2968  -25.7004
 940  S    S  S      0   1.327  38.4953  -36.0634  -26.7196
 940  O5   O  OS     0  -0.666  38.2353  -37.4920  -26.8430
 940  C31  C  CH3    0  -0.783  40.2449  -35.8709  -26.4863
 940  N2   N  NC1    0  -0.856  38.2099  -35.3289  -28.1741
 940  C30  C  CR6    0   0.209  37.2870  -34.2506  -28.2888
 940  C28  C  CR6    0   0.090  35.9357  -34.5117  -28.5163
 940  C29  C  CH3    0  -0.740  35.4911  -35.9470  -28.6118
 940  C9   C  CR6    0   0.046  37.7855  -32.9528  -28.1954
 940  C5   C  CR6    0   0.039  39.2309  -32.7346  -27.9462
 940  C4   C  CR16   0  -0.291  39.6794  -32.2689  -26.7172
 940  C3   C  CR16   0  -0.286  41.0351  -32.0526  -26.5061
 940  C2   C  CR6    0   0.055  41.9732  -32.2936  -27.5038
 940  C1   C  CH3    0  -0.734  43.4318  -32.0450  -27.2590
 940  C7   C  CR6    0   0.086  41.5284  -32.7683  -28.7470
 940  C8   C  CH3    0  -0.737  42.5040  -33.0410  -29.8538
 940  C6   C  CR16   0  -0.316  40.1697  -32.9804  -28.9449
 940  C10  C  CR6    0  -0.016  36.9158  -31.8713  -28.3476
 940  C11  C  CH3    0  -0.750  37.4478  -30.4632  -28.3057
 940  C12  C  CR6    0   0.013  35.5515  -32.1204  -28.5537
 940  C21  C  CR6    0   0.063  35.0550  -33.4287  -28.6310
 940  C22  C  CH1    0  -0.215  33.5643  -33.6794  -28.7498
 940  O2   O  O2     0  -0.491  33.0771  -34.5287  -27.7407
 940  C23  C  CT     0   0.220  32.7699  -34.0162  -26.4475
 940  C26  C  CH3    0  -0.696  31.8079  -32.8299  -26.5123
 940  C25  C  CH3    0  -0.658  32.0774  -35.1838  -25.7482
 940  C24  C  CH3    0  -0.674  34.0218  -33.6358  -25.6552
 940  C27  C  C      0   0.397  33.1845  -34.2452  -30.1518
 940  O4   O  O      0  -0.585  33.7910  -33.7235  -31.1080
 940  O3   O  OC    -1  -0.587  32.3007  -35.1143  -30.2023
 940  C13  C  CR6    0  -0.047  34.6403  -30.9492  -28.6788
 940  C20  C  CR16   0  -0.294  34.3436  -30.1609  -27.5712
 940  C19  C  CR16   0  -0.356  33.5253  -29.0477  -27.7059
 940  C16  C  CR66   0   0.325  33.0114  -28.6927  -28.9428
 940  C15  C  CR66   0   0.288  33.3040  -29.4715  -30.0742
 940  C14  C  CR16   0  -0.370  34.1146  -30.5940  -29.9163
 940  O1   O  O      0  -0.484  32.2397  -27.5774  -29.0246
 940  C17  C  C      0  -0.197  31.4652  -27.4481  -30.2069
 940  C18  C  C      0  -0.326  32.2896  -27.7726  -31.4346
 940  N1   N  NR16   0  -0.679  32.7660  -29.1283  -31.3004
 940  H1   H  HCH3   0   0.293  40.5120  -36.3536  -25.5472
 940  H2   H  HCH3   0   0.287  40.7652  -36.3530  -27.3109
 940  H3   H  HCH3   0   0.297  40.4948  -34.8135  -26.4511
 940  H4   H  HNC1   0   0.414  38.2675  -35.9701  -28.9565
 940  H5   H  HCH3   0   0.230  36.1609  -36.5259  -29.2477
 940  H6   H  HCH3   0   0.242  35.4913  -36.4253  -27.6300
 940  H7   H  HCH3   0   0.261  34.4925  -36.0606  -29.0153
 940  H8   H  HCR6   0   0.243  38.9713  -32.0745  -25.9211
 940  H9   H  HCR6   0   0.243  41.3705  -31.6897  -25.5413
 940  H10  H  HCH3   0   0.242  43.8326  -31.2966  -27.9463
 940  H11  H  HCH3   0   0.249  43.6081  -31.6903  -26.2444
 940  H12  H  HCH3   0   0.242  44.0260  -32.9502  -27.4027
 940  H13  H  HCH3   0   0.242  43.0534  -32.1403  -30.1362
 940  H14  H  HCH3   0   0.242  43.2501  -33.7823  -29.5596
 940  H15  H  HCH3   0   0.249  41.9982  -33.4133  -30.7436
 940  H16  H  HCR6   0   0.235  39.8300  -33.3443  -29.9082
 940  H17  H  HCH3   0   0.243  37.4198  -30.0522  -27.2944
 940  H18  H  HCH3   0   0.247  38.4834  -30.4190  -28.6380
 940  H19  H  HCH3   0   0.249  36.8640  -29.7958  -28.9368
 940  H20  H  HCH1   0   0.245  33.0547  -32.7104  -28.7011
 940  H21  H  HCH3   0   0.232  31.4744  -32.5718  -25.5062
 940  H22  H  HCH3   0   0.241  32.2691  -31.9355  -26.9339
 940  H23  H  HCH3   0   0.228  30.9236  -33.0747  -27.1040
 940  H24  H  HCH3   0   0.217  31.8022  -34.9097  -24.7295
 940  H25  H  HCH3   0   0.226  31.1674  -35.4740  -26.2764
 940  H26  H  HCH3   0   0.225  32.7347  -36.0539  -25.6953
 940  H27  H  HCH3   0   0.223  33.7465  -33.3891  -24.6281
 940  H28  H  HCH3   0   0.224  34.7331  -34.4632  -25.6208
 940  H29  H  HCH3   0   0.240  34.5350  -32.7697  -26.0713
 940  H31  H  HCR6   0   0.241  34.7481  -30.4117  -26.5989
 940  H32  H  HCR6   0   0.253  33.2886  -28.4356  -26.8438
 940  H33  H  HCR6   0   0.251  34.3259  -31.2127  -30.7796
 940  H34  H  H      0   0.247  31.1131  -26.4181  -30.2381
 940  H35  H  H      0   0.229  30.5931  -28.1091  -30.1602
 940  H36  H  H      0   0.229  33.1015  -27.0410  -31.5394
 940  H37  H  H      0   0.253  31.6599  -27.6933  -32.3214
 940  H38  H  HNR6   0   0.381  33.2574  -29.4960  -32.1001

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
 940  C18  N1   single    1.443  0.020  1.443
 940  C18  C17  single    1.514  0.020  1.514
 940  N1   C15  single    1.382  0.020  1.382
 940  O4   C27  deloc     1.247  0.020  1.247
 940  O3   C27  deloc     1.241  0.020  1.241
 940  C8   C7   single    1.500  0.020  1.500
 940  C17  O1   single    1.419  0.020  1.419
 940  C27  C22  single    1.559  0.020  1.559
 940  C15  C14  aromatic  1.394  0.020  1.394
 940  C15  C16  aromatic  1.404  0.020  1.404
 940  C14  C13  aromatic  1.391  0.020  1.391
 940  C6   C7   aromatic  1.389  0.020  1.389
 940  C6   C5   aromatic  1.393  0.020  1.393
 940  C7   C2   aromatic  1.403  0.020  1.403
 940  O1   C16  single    1.359  0.020  1.359
 940  C16  C19  aromatic  1.386  0.020  1.386
 940  C22  C21  single    1.516  0.020  1.516
 940  C22  O2   single    1.406  0.020  1.406
 940  C13  C12  single    1.489  0.020  1.489
 940  C13  C20  aromatic  1.392  0.020  1.392
 940  C21  C12  aromatic  1.401  0.020  1.401
 940  C21  C28  aromatic  1.401  0.020  1.401
 940  C12  C10  aromatic  1.402  0.020  1.402
 940  C29  C28  single    1.506  0.020  1.506
 940  C28  C30  aromatic  1.395  0.020  1.395
 940  C10  C11  single    1.506  0.020  1.506
 940  C10  C9   aromatic  1.396  0.020  1.396
 940  C30  C9   aromatic  1.393  0.020  1.393
 940  C30  N2   single    1.424  0.020  1.424
 940  C9   C5   single    1.483  0.020  1.483
 940  N2   S    single    1.654  0.020  1.654
 940  C5   C4   aromatic  1.389  0.020  1.389
 940  O2   C23  single    1.425  0.020  1.425
 940  C2   C1   single    1.500  0.020  1.500
 940  C2   C3   aromatic  1.391  0.020  1.391
 940  C19  C20  aromatic  1.388  0.020  1.388
 940  C26  C23  single    1.529  0.020  1.529
 940  O5   S    double    1.457  0.020  1.457
 940  C4   C3   aromatic  1.389  0.020  1.389
 940  S    C31  single    1.776  0.020  1.776
 940  S    O6   double    1.456  0.020  1.456
 940  C23  C25  single    1.527  0.020  1.527
 940  C23  C24  single    1.530  0.020  1.530
 940  C31  H1   single    0.970  0.020  1.090
 940  C31  H2   single    0.970  0.020  1.090
 940  C31  H3   single    0.970  0.020  1.090
 940  N2   H4   single    0.890  0.020  1.040
 940  C29  H5   single    0.970  0.020  1.090
 940  C29  H6   single    0.970  0.020  1.090
 940  C29  H7   single    0.970  0.020  1.090
 940  C4   H8   single    0.930  0.020  1.080
 940  C3   H9   single    0.930  0.020  1.080
 940  C1   H10  single    0.970  0.020  1.090
 940  C1   H11  single    0.970  0.020  1.090
 940  C1   H12  single    0.970  0.020  1.090
 940  C8   H13  single    0.970  0.020  1.090
 940  C8   H14  single    0.970  0.020  1.090
 940  C8   H15  single    0.970  0.020  1.090
 940  C6   H16  single    0.930  0.020  1.080
 940  C11  H17  single    0.970  0.020  1.090
 940  C11  H18  single    0.970  0.020  1.090
 940  C11  H19  single    0.970  0.020  1.090
 940  C22  H20  single    0.970  0.020  1.090
 940  C26  H21  single    0.970  0.020  1.090
 940  C26  H22  single    0.970  0.020  1.090
 940  C26  H23  single    0.970  0.020  1.090
 940  C25  H24  single    0.970  0.020  1.090
 940  C25  H25  single    0.970  0.020  1.090
 940  C25  H26  single    0.970  0.020  1.090
 940  C24  H27  single    0.970  0.020  1.090
 940  C24  H28  single    0.970  0.020  1.090
 940  C24  H29  single    0.970  0.020  1.090
 940  C20  H31  single    0.930  0.020  1.080
 940  C19  H32  single    0.930  0.020  1.080
 940  C14  H33  single    0.930  0.020  1.080
 940  C17  H34  single    0.970  0.020  1.090
 940  C17  H35  single    0.970  0.020  1.090
 940  C18  H36  single    0.970  0.020  1.090
 940  C18  H37  single    0.970  0.020  1.090
 940  N1   H38  single    0.890  0.020  1.040

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
 940  N2   S    C31  103.73  3.000
 940  C31  S    O5   107.05  3.000
 940  N2   S    O5   109.28  3.000
 940  C31  S    O6   109.01  3.000
 940  O5   S    O6   119.31  3.000
 940  N2   S    O6   107.38  3.000
 940  H3   C31  H2   110.22  3.000
 940  H3   C31  H1   110.30  3.000
 940  H2   C31  H1   109.87  3.000
 940  H3   C31  S    109.65  3.000
 940  H2   C31  S    108.88  3.000
 940  H1   C31  S    107.87  3.000
 940  H4   N2   C30  116.99  3.000
 940  H4   N2   S    112.84  3.000
 940  C30  N2   S    121.26  3.000
 940  C9   C30  C28  122.13  3.000
 940  C9   C30  N2   117.91  3.000
 940  C28  C30  N2   119.95  3.000
 940  C21  C28  C29  123.11  3.000
 940  C29  C28  C30  118.35  3.000
 940  C21  C28  C30  118.54  3.000
 940  H7   C29  H6   106.81  3.000
 940  H7   C29  H5   107.07  3.000
 940  H6   C29  H5   106.96  3.000
 940  H7   C29  C28  113.32  3.000
 940  H6   C29  C28  111.13  3.000
 940  H5   C29  C28  111.21  3.000
 940  C10  C9   C5   120.77  3.000
 940  C5   C9   C30  119.80  3.000
 940  C10  C9   C30  119.43  3.000
 940  C6   C5   C4   118.43  3.000
 940  C4   C5   C9   120.86  3.000
 940  C6   C5   C9   120.71  3.000
 940  H8   C4   C3   119.90  3.000
 940  H8   C4   C5   119.97  3.000
 940  C3   C4   C5   120.13  3.000
 940  H9   C3   C2   119.20  3.000
 940  H9   C3   C4   119.31  3.000
 940  C2   C3   C4   121.49  3.000
 940  C7   C2   C1   120.60  3.000
 940  C1   C2   C3   120.68  3.000
 940  C7   C2   C3   118.72  3.000
 940  H12  C1   H11  107.72  3.000
 940  H12  C1   H10  106.58  3.000
 940  H11  C1   H10  107.67  3.000
 940  H12  C1   C2   111.73  3.000
 940  H11  C1   C2   111.32  3.000
 940  H10  C1   C2   111.57  3.000
 940  C6   C7   C8   120.20  3.000
 940  C6   C7   C2   119.20  3.000
 940  C8   C7   C2   120.60  3.000
 940  H15  C8   H14  107.78  3.000
 940  H15  C8   H13  107.72  3.000
 940  H14  C8   H13  106.61  3.000
 940  H15  C8   C7   111.28  3.000
 940  H14  C8   C7   111.64  3.000
 940  H13  C8   C7   111.58  3.000
 940  H16  C6   C7   118.96  3.000
 940  H16  C6   C5   119.02  3.000
 940  C7   C6   C5   122.02  3.000
 940  C12  C10  C11  120.93  3.000
 940  C11  C10  C9   120.08  3.000
 940  C12  C10  C9   118.99  3.000
 940  H19  C11  H18  107.96  3.000
 940  H19  C11  H17  107.01  3.000
 940  H18  C11  H17  106.97  3.000
 940  H19  C11  C10  111.58  3.000
 940  H18  C11  C10  111.44  3.000
 940  H17  C11  C10  111.63  3.000
 940  C13  C12  C21  120.85  3.000
 940  C21  C12  C10  121.24  3.000
 940  C13  C12  C10  117.91  3.000
 940  C22  C21  C12  120.46  3.000
 940  C12  C21  C28  119.64  3.000
 940  C22  C21  C28  119.78  3.000
 940  H20  C22  C27  104.33  3.000
 940  H20  C22  O2   109.95  3.000
 940  C27  C22  O2   109.99  3.000
 940  H20  C22  C21  107.91  3.000
 940  O2   C22  C21  112.60  3.000
 940  C27  C22  C21  111.71  3.000
 940  C23  O2   C22  120.59  3.000
 940  C24  C23  C25  108.91  3.000
 940  C24  C23  C26  110.12  3.000
 940  C25  C23  C26  109.11  3.000
 940  C24  C23  O2   112.53  3.000
 940  C25  C23  O2   103.80  3.000
 940  C26  C23  O2   112.11  3.000
 940  H23  C26  H22  108.47  3.000
 940  H23  C26  H21  107.78  3.000
 940  H22  C26  H21  106.96  3.000
 940  H23  C26  C23  111.02  3.000
 940  H22  C26  C23  112.73  3.000
 940  H21  C26  C23  109.69  3.000
 940  H26  C25  H25  108.27  3.000
 940  H26  C25  H24  107.88  3.000
 940  H25  C25  H24  107.98  3.000
 940  H26  C25  C23  111.01  3.000
 940  H25  C25  C23  111.09  3.000
 940  H24  C25  C23  110.50  3.000
 940  H29  C24  H28  107.92  3.000
 940  H29  C24  H27  107.37  3.000
 940  H28  C24  H27  107.81  3.000
 940  H29  C24  C23  112.67  3.000
 940  H28  C24  C23  111.17  3.000
 940  H27  C24  C23  109.71  3.000
 940  O3   C27  O4   127.48  3.000
 940  O3   C27  C22  117.67  3.000
 940  O4   C27  C22  114.80  3.000
 940  C14  C13  C20  118.88  3.000
 940  C20  C13  C12  120.61  3.000
 940  C14  C13  C12  120.47  3.000
 940  H31  C20  C19  119.55  3.000
 940  H31  C20  C13  120.26  3.000
 940  C19  C20  C13  120.19  3.000
 940  H32  C19  C16  118.97  3.000
 940  H32  C19  C20  120.31  3.000
 940  C16  C19  C20  120.71  3.000
 940  O1   C16  C15  121.67  3.000
 940  O1   C16  C19  118.34  3.000
 940  C15  C16  C19  119.98  3.000
 940  N1   C15  C14  121.80  3.000
 940  C14  C15  C16  118.46  3.000
 940  N1   C15  C16  119.73  3.000
 940  H33  C14  C15  118.90  3.000
 940  H33  C14  C13  119.32  3.000
 940  C15  C14  C13  121.77  3.000
 940  C17  O1   C16  115.78  3.000
 940  H35  C17  H34  108.33  3.000
 940  H35  C17  C18  109.80  3.000
 940  H34  C17  C18  110.82  3.000
 940  H35  C17  O1   110.12  3.000
 940  H34  C17  O1   106.65  3.000
 940  C18  C17  O1   111.03  3.000
 940  H37  C18  H36  107.52  3.000
 940  H37  C18  N1   109.54  3.000
 940  H36  C18  N1   112.99  3.000
 940  H37  C18  C17  109.24  3.000
 940  H36  C18  C17  109.71  3.000
 940  N1   C18  C17  107.80  3.000
 940  H38  N1   C18  115.46  3.000
 940  H38  N1   C15  115.05  3.000
 940  C18  N1   C15  116.37  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
 940  CONST_01  C12  C21  C28  C30     0.00   0.0  0
 940  CONST_02  C12  C10  C9   C30     0.00   0.0  0
 940  CONST_05  C13  C12  C21  C28   180.00   0.0  0
 940  CONST_06  C10  C12  C21  C28     0.00   0.0  0
 940  CONST_07  C10  C9   C30  C28     0.00   0.0  0
 940  CONST_08  C5   C9   C30  C28   180.00   0.0  0
 940  CONST_09  C13  C12  C10  C9    180.00   0.0  0
 940  CONST_10  C21  C12  C10  C9      0.00   0.0  0
 940  CONST_11  C21  C28  C30  C9      0.00   0.0  0
 940  CONST_12  C7   C6   C5   C9    180.00   0.0  0
 940  CONST_13  C3   C4   C5   C9    180.00   0.0  0
 940  CONST_14  C2   C7   C6   C5      0.00   0.0  0
 940  CONST_15  C12  C10  C9   C5    180.00   0.0  0
 940  CONST_16  C2   C3   C4   C5      0.00   0.0  0
 940  CONST_17  C7   C6   C5   C4      0.00   0.0  0
 940  CONST_19  C7   C2   C3   C4      0.00   0.0  0
 940  CONST_20  C6   C7   C2   C3      0.00   0.0  0
 940  CONST_21  C6   C5   C4   C3      0.00   0.0  0
 940  CONST_25  C15  C14  C13  C12   180.00   0.0  0
 940  CONST_26  C19  C20  C13  C12   180.00   0.0  0
 940  CONST_29  C16  C15  C14  C13     0.00   0.0  0
 940  CONST_30  C16  C19  C20  C13     0.00   0.0  0
 940  CONST_31  C15  C14  C13  C20     0.00   0.0  0
 940  CONST_32  C15  C16  C19  C20     0.00   0.0  0
 940  CONST_33  C14  C15  C16  C19     0.00   0.0  0
 940  CONST_34  C14  C13  C20  C19     0.00   0.0  0
 940  CONST_35  C21  C28  C30  N2    180.00   0.0  0
 940  CONST_36  C10  C9   C30  N2    180.00   0.0  0
 940  CONST_37  C5   C9   C30  N2      0.00   0.0  0
 940  CONST_38  C22  C21  C28  C30   180.00   0.0  0
 940  CONST_39  C11  C10  C9   C30   180.00   0.0  0
 940  CONST_40  C12  C21  C28  C29   180.00   0.0  0
 940  CONST_41  C9   C30  C28  C29   180.00   0.0  0
 940  CONST_42  C8   C7   C6   C5    180.00   0.0  0
 940  CONST_43  C11  C10  C9   C5      0.00   0.0  0
 940  CONST_44  C1   C2   C3   C4    180.00   0.0  0
 940  CONST_45  C8   C7   C2   C3    180.00   0.0  0
 940  CONST_46  C6   C7   C2   C1    180.00   0.0  0
 940  CONST_47  C22  C21  C12  C10   180.00   0.0  0
 940  CONST_48  C13  C12  C10  C11     0.00   0.0  0
 940  CONST_49  C21  C12  C10  C11   180.00   0.0  0
 940  CONST_50  C13  C12  C21  C22     0.00   0.0  0
 940  CONST_51  H16  C6   C5   C9      0.00   0.0  0
 940  CONST_52  H8   C4   C5   C9      0.00   0.0  0
 940  CONST_53  H9   C3   C4   C5    180.00   0.0  0
 940  CONST_54  H33  C14  C13  C12     0.00   0.0  0
 940  CONST_55  H31  C20  C13  C12     0.00   0.0  0
 940  CONST_56  H32  C19  C20  C13   180.00   0.0  0
 940  Var_01    C18  N1   C15  C16    19.13  30.0  1
 940  Var_02    C18  C17  O1   C16   -45.19  30.0  1
 940  Var_03    C17  C18  N1   C15   -46.24  30.0  1
 940  Var_04    N1   C18  C17  O1     59.37  30.0  1
 940  Var_05    H5   C29  C28  C30   -45.75  30.0  2
 940  Var_06    H17  C11  C10  C9    -91.55  30.0  2
 940  Var_07    H10  C1   C2   C3   -119.40  30.0  2
 940  Var_08    H13  C8   C7   C2    -60.29  30.0  2
 940  Var_09    C30  N2   S    O6     -6.99  30.0  1
 940  Var_10    C26  C23  O2   C22    53.65  30.0  3
 940  Var_11    H1   C31  S    O6     66.97  30.0  3
 940  Var_12    H21  C26  C23  O2    170.95  30.0  3
 940  Var_13    H24  C25  C23  O2    179.30  30.0  3
 940  Var_14    H27  C24  C23  O2   -171.78  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
 940  chir_01  C22  C27  C21  O2  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
 940  plan-1  C9   0.020
 940  plan-1  C5   0.020
 940  plan-1  C4   0.020
 940  plan-1  C3   0.020
 940  plan-1  C2   0.020
 940  plan-1  C1   0.020
 940  plan-1  C7   0.020
 940  plan-1  C8   0.020
 940  plan-1  C6   0.020
 940  plan-1  H8   0.020
 940  plan-1  H9   0.020
 940  plan-1  H16  0.020
 940  plan-2  N2   0.020
 940  plan-2  C30  0.020
 940  plan-2  C28  0.020
 940  plan-2  C29  0.020
 940  plan-2  C9   0.020
 940  plan-2  C5   0.020
 940  plan-2  C10  0.020
 940  plan-2  C11  0.020
 940  plan-2  C12  0.020
 940  plan-2  C21  0.020
 940  plan-2  C22  0.020
 940  plan-2  C13  0.020
 940  plan-3  C12  0.020
 940  plan-3  C13  0.020
 940  plan-3  C20  0.020
 940  plan-3  C19  0.020
 940  plan-3  C16  0.020
 940  plan-3  C15  0.020
 940  plan-3  C14  0.020
 940  plan-3  O1   0.020
 940  plan-3  N1   0.020
 940  plan-3  H31  0.020
 940  plan-3  H32  0.020
 940  plan-3  H33  0.020
 940  plan-4  S    0.020
 940  plan-4  N2   0.020
 940  plan-4  C30  0.020
 940  plan-4  H4   0.020
 940  plan-5  C22  0.020
 940  plan-5  C27  0.020
 940  plan-5  O4   0.020
 940  plan-5  O3   0.020

