# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 18:33:16 2021
#   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  78  40  .  2022-03-29  2022-11-17
;
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  -0.649  38.0241  -35.0337  -25.7014
 940  S    S  S     0   1.327  38.5614  -35.9435  -26.6999
 940  O5   O  OS    0  -0.669  38.1664  -37.3472  -26.6671
 940  C31  C  CH3   0  -0.782  40.3337  -35.8928  -26.6513
 940  N2   N  NC1   0  -0.849  38.1969  -35.3105  -28.1932
 940  C30  C  CR6   0   0.213  37.2903  -34.2208  -28.3015
 940  C28  C  CR6   0   0.105  35.9366  -34.4694  -28.5293
 940  C29  C  CH3   0  -0.746  35.4925  -35.8988  -28.6863
 940  C9   C  CR6   0   0.074  37.7980  -32.9285  -28.1841
 940  C5   C  CR6   0   0.011  39.2453  -32.7301  -27.9305
 940  C4   C  CR16  0  -0.270  39.6943  -32.2785  -26.6967
 940  C3   C  CR16  0  -0.291  41.0522  -32.0911  -26.4771
 940  C2   C  CR6   0   0.054  41.9912  -32.3481  -27.4705
 940  C1   C  CH3   0  -0.736  43.4530  -32.1342  -27.2127
 940  C7   C  CR6   0   0.085  41.5449  -32.8082  -28.7187
 940  C8   C  CH3   0  -0.737  42.5220  -33.0938  -29.8208
 940  C6   C  CR16  0  -0.308  40.1832  -32.9916  -28.9256
 940  C10  C  CR6   0  -0.020  36.9384  -31.8360  -28.3176
 940  C11  C  CH3   0  -0.751  37.4689  -30.4301  -28.2445
 940  C12  C  CR6   0   0.036  35.5741  -32.0710  -28.5237
 940  C21  C  CR6   0   0.044  35.0730  -33.3746  -28.6077
 940  C22  C  CH1   0  -0.207  33.5728  -33.5911  -28.6678
 940  O2   O  O2    0  -0.486  33.0971  -34.5000  -27.7220
 940  C23  C  CT    0   0.206  32.8068  -34.0644  -26.3881
 940  C26  C  CH3   0  -0.690  31.7427  -32.9691  -26.3866
 940  C25  C  CH3   0  -0.660  32.2511  -35.3169  -25.7200
 940  C24  C  CH3   0  -0.678  34.0619  -33.6007  -25.6500
 940  C27  C  C     0   0.541  33.1379  -34.0414  -30.0556
 940  O4   O  O     0  -0.429  33.7580  -33.7834  -31.0564
 940  O3   O  OH1   0  -0.577  31.9829  -34.6840  -30.0497
 940  C13  C  CR6   0  -0.053  34.6581  -30.9061  -28.6598
 940  C20  C  CR16  0  -0.295  34.2704  -30.1643  -27.5491
 940  C19  C  CR16  0  -0.352  33.4180  -29.0789  -27.7006
 940  C16  C  CR6   0   0.328  32.9610  -28.7074  -28.9545
 940  C15  C  CR6   0   0.293  33.3515  -29.4360  -30.0908
 940  C14  C  CR16  0  -0.370  34.1950  -30.5321  -29.9170
 940  O1   O  O2    0  -0.487  32.1496  -27.6231  -29.0488
 940  C17  C  CH2   0  -0.199  31.4388  -27.4864  -30.2713
 940  C18  C  CH2   0  -0.326  32.3469  -27.7344  -31.4560
 940  N1   N  NH1   0  -0.680  32.8769  -29.0722  -31.3351
 940  H1   H  HCH3  0   0.297  40.6506  -36.3041  -25.6942
 940  H2   H  HCH3  0   0.290  40.7260  -36.5009  -27.4630
 940  H3   H  HCH3  0   0.298  40.6718  -34.8649  -26.7519
 940  H4   H  HNC1  0   0.413  38.1306  -36.0243  -28.9091
 940  H5   H  HCH3  0   0.242  36.0594  -36.3938  -29.4768
 940  H6   H  HCH3  0   0.250  35.6541  -36.4707  -27.7714
 940  H7   H  HCH3  0   0.258  34.4446  -36.0106  -28.9357
 940  H8   H  HCR6  0   0.241  38.9853  -32.0815  -25.9029
 940  H9   H  HCR6  0   0.244  41.3895  -31.7410  -25.5084
 940  H10  H  HCH3  0   0.244  43.8738  -31.3845  -27.8865
 940  H11  H  HCH3  0   0.249  43.6302  -31.7984  -26.1920
 940  H12  H  HCH3  0   0.242  44.0292  -33.0494  -27.3645
 940  H13  H  HCH3  0   0.245  43.0395  -32.1866  -30.1407
 940  H14  H  HCH3  0   0.241  43.2936  -33.7989  -29.5055
 940  H15  H  HCH3  0   0.249  42.0237  -33.5150  -30.6928
 940  H16  H  HCR6  0   0.236  39.8414  -33.3522  -29.8892
 940  H17  H  HCH3  0   0.246  37.3862  -30.0266  -27.2333
 940  H18  H  HCH3  0   0.250  38.5199  -30.3817  -28.5223
 940  H19  H  HCH3  0   0.251  36.9158  -29.7602  -28.9006
 940  H20  H  HCH1  0   0.294  33.0900  -32.6098  -28.5528
 940  H21  H  HCH3  0   0.239  31.4455  -32.7408  -25.3625
 940  H22  H  HCH3  0   0.236  32.0946  -32.0335  -26.8243
 940  H23  H  HCH3  0   0.236  30.8521  -33.2894  -26.9302
 940  H24  H  HCH3  0   0.223  31.9776  -35.1072  -24.6861
 940  H25  H  HCH3  0   0.232  31.3590  -35.6712  -26.2387
 940  H26  H  HCH3  0   0.232  32.9894  -36.1207  -25.7149
 940  H27  H  HCH3  0   0.232  33.8291  -33.4413  -24.5960
 940  H28  H  HCH3  0   0.241  34.8617  -34.3400  -25.7127
 940  H29  H  HCH3  0   0.236  34.4519  -32.6606  -26.0395
 940  H30  H  HOH1  0   0.482  31.7245  -34.8944  -30.9601
 940  H31  H  HCR6  0   0.244  34.6210  -30.4338  -26.5610
 940  H32  H  HCR6  0   0.258  33.1083  -28.5027  -26.8370
 940  H33  H  HCR6  0   0.251  34.4994  -31.0978  -30.7899
 940  H34  H  HCH2  0   0.250  31.0451  -26.4715  -30.2912
 940  H35  H  HCH2  0   0.233  30.5951  -28.1841  -30.2943
 940  H36  H  HCH2  0   0.233  33.1308  -26.9669  -31.4897
 940  H37  H  HCH2  0   0.256  31.7674  -27.6547  -32.3762
 940  H38  H  HNH1  0   0.383  33.4337  -29.3887  -32.1135

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    1.444  0.020  1.444
 940  C18  C17  single    1.513  0.020  1.513
 940  N1   C15  single    1.381  0.020  1.381
 940  O4   C27  double    1.205  0.020  1.205
 940  O3   C27  single    1.322  0.020  1.322
 940  C8   C7   single    1.500  0.020  1.500
 940  C17  O1   single    1.421  0.020  1.421
 940  C27  C22  single    1.522  0.020  1.522
 940  C15  C14  aromatic  1.394  0.020  1.394
 940  C15  C16  aromatic  1.405  0.020  1.405
 940  C14  C13  aromatic  1.391  0.020  1.391
 940  C6   C7   aromatic  1.389  0.020  1.389
 940  C6   C5   aromatic  1.392  0.020  1.392
 940  C7   C2   aromatic  1.403  0.020  1.403
 940  O1   C16  single    1.358  0.020  1.358
 940  C16  C19  aromatic  1.385  0.020  1.385
 940  C22  C21  single    1.517  0.020  1.517
 940  C22  O2   single    1.395  0.020  1.395
 940  C13  C12  single    1.488  0.020  1.488
 940  C13  C20  aromatic  1.391  0.020  1.391
 940  C21  C12  aromatic  1.399  0.020  1.399
 940  C21  C28  aromatic  1.397  0.020  1.397
 940  C12  C10  aromatic  1.400  0.020  1.400
 940  C29  C28  single    1.505  0.020  1.505
 940  C28  C30  aromatic  1.395  0.020  1.395
 940  C10  C11  single    1.504  0.020  1.504
 940  C10  C9   aromatic  1.396  0.020  1.396
 940  C30  C9   aromatic  1.393  0.020  1.393
 940  C30  N2   single    1.422  0.020  1.422
 940  C9   C5   single    1.483  0.020  1.483
 940  N2   S    single    1.662  0.020  1.662
 940  C5   C4   aromatic  1.388  0.020  1.388
 940  O2   C23  single    1.433  0.020  1.433
 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    1.527  0.020  1.527
 940  O5   S    double    1.459  0.020  1.459
 940  C4   C3   aromatic  1.388  0.020  1.388
 940  S    C31  single    1.774  0.020  1.774
 940  S    O6   double    1.454  0.020  1.454
 940  C23  C25  single    1.524  0.020  1.524
 940  C23  C24  single    1.528  0.020  1.528
 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  O3   H30  single    0.850  0.020  0.980
 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  103.47  3.000
 940  C31  S    O5   107.31  3.000
 940  N2   S    O5   109.10  3.000
 940  C31  S    O6   109.43  3.000
 940  O5   S    O6   119.12  3.000
 940  N2   S    O6   107.32  3.000
 940  H3   C31  H2   110.34  3.000
 940  H3   C31  H1   110.37  3.000
 940  H2   C31  H1   109.87  3.000
 940  H3   C31  S    109.59  3.000
 940  H2   C31  S    108.91  3.000
 940  H1   C31  S    107.71  3.000
 940  H4   N2   C30  116.40  3.000
 940  H4   N2   S    112.39  3.000
 940  C30  N2   S    120.01  3.000
 940  C9   C30  C28  122.18  3.000
 940  C9   C30  N2   118.17  3.000
 940  C28  C30  N2   119.64  3.000
 940  C21  C28  C29  123.79  3.000
 940  C29  C28  C30  118.21  3.000
 940  C21  C28  C30  118.00  3.000
 940  H7   C29  H6   106.40  3.000
 940  H7   C29  H5   106.80  3.000
 940  H6   C29  H5   107.02  3.000
 940  H7   C29  C28  114.05  3.000
 940  H6   C29  C28  111.51  3.000
 940  H5   C29  C28  110.67  3.000
 940  C10  C9   C5   120.83  3.000
 940  C5   C9   C30  119.62  3.000
 940  C10  C9   C30  119.56  3.000
 940  C6   C5   C4   118.58  3.000
 940  C4   C5   C9   120.74  3.000
 940  C6   C5   C9   120.68  3.000
 940  H8   C4   C3   120.01  3.000
 940  H8   C4   C5   119.94  3.000
 940  C3   C4   C5   120.05  3.000
 940  H9   C3   C2   119.20  3.000
 940  H9   C3   C4   119.30  3.000
 940  C2   C3   C4   121.50  3.000
 940  C7   C2   C1   120.64  3.000
 940  C1   C2   C3   120.59  3.000
 940  C7   C2   C3   118.76  3.000
 940  H12  C1   H11  107.63  3.000
 940  H12  C1   H10  106.63  3.000
 940  H11  C1   H10  107.69  3.000
 940  H12  C1   C2   111.76  3.000
 940  H11  C1   C2   111.33  3.000
 940  H10  C1   C2   111.55  3.000
 940  C6   C7   C8   120.24  3.000
 940  C6   C7   C2   119.17  3.000
 940  C8   C7   C2   120.58  3.000
 940  H15  C8   H14  107.74  3.000
 940  H15  C8   H13  107.67  3.000
 940  H14  C8   H13  106.62  3.000
 940  H15  C8   C7   111.34  3.000
 940  H14  C8   C7   111.79  3.000
 940  H13  C8   C7   111.44  3.000
 940  H16  C6   C7   119.03  3.000
 940  H16  C6   C5   119.03  3.000
 940  C7   C6   C5   121.93  3.000
 940  C12  C10  C11  120.52  3.000
 940  C11  C10  C9   120.63  3.000
 940  C12  C10  C9   118.86  3.000
 940  H19  C11  H18  108.03  3.000
 940  H19  C11  H17  106.99  3.000
 940  H18  C11  H17  107.05  3.000
 940  H19  C11  C10  111.51  3.000
 940  H18  C11  C10  111.70  3.000
 940  H17  C11  C10  111.32  3.000
 940  C13  C12  C21  120.22  3.000
 940  C21  C12  C10  120.96  3.000
 940  C13  C12  C10  118.82  3.000
 940  C22  C21  C12  119.31  3.000
 940  C12  C21  C28  120.37  3.000
 940  C22  C21  C28  120.12  3.000
 940  H20  C22  C27  103.52  3.000
 940  H20  C22  O2   111.15  3.000
 940  C27  C22  O2   109.13  3.000
 940  H20  C22  C21  107.62  3.000
 940  O2   C22  C21  113.78  3.000
 940  C27  C22  C21  111.15  3.000
 940  C23  O2   C22  120.14  3.000
 940  C24  C23  C25  109.70  3.000
 940  C24  C23  C26  110.75  3.000
 940  C25  C23  C26  109.57  3.000
 940  C24  C23  O2   112.05  3.000
 940  C25  C23  O2   103.42  3.000
 940  C26  C23  O2   111.11  3.000
 940  H23  C26  H22  108.36  3.000
 940  H23  C26  H21  107.86  3.000
 940  H22  C26  H21  106.56  3.000
 940  H23  C26  C23  110.95  3.000
 940  H22  C26  C23  112.95  3.000
 940  H21  C26  C23  109.94  3.000
 940  H26  C25  H25  108.44  3.000
 940  H26  C25  H24  107.88  3.000
 940  H25  C25  H24  107.96  3.000
 940  H26  C25  C23  111.14  3.000
 940  H25  C25  C23  110.89  3.000
 940  H24  C25  C23  110.43  3.000
 940  H29  C24  H28  107.56  3.000
 940  H29  C24  H27  107.19  3.000
 940  H28  C24  H27  108.11  3.000
 940  H29  C24  C23  112.53  3.000
 940  H28  C24  C23  111.64  3.000
 940  H27  C24  C23  109.61  3.000
 940  O3   C27  O4   123.87  3.000
 940  O3   C27  C22  112.92  3.000
 940  O4   C27  C22  123.14  3.000
 940  H30  O3   C27  109.53  3.000
 940  C14  C13  C20  119.05  3.000
 940  C20  C13  C12  121.07  3.000
 940  C14  C13  C12  119.87  3.000
 940  H31  C20  C19  119.54  3.000
 940  H31  C20  C13  120.39  3.000
 940  C19  C20  C13  120.06  3.000
 940  H32  C19  C16  118.98  3.000
 940  H32  C19  C20  120.29  3.000
 940  C16  C19  C20  120.73  3.000
 940  O1   C16  C15  121.60  3.000
 940  O1   C16  C19  118.31  3.000
 940  C15  C16  C19  120.08  3.000
 940  N1   C15  C14  121.84  3.000
 940  C14  C15  C16  118.36  3.000
 940  N1   C15  C16  119.78  3.000
 940  H33  C14  C15  118.68  3.000
 940  H33  C14  C13  119.61  3.000
 940  C15  C14  C13  121.70  3.000
 940  C17  O1   C16  115.83  3.000
 940  H35  C17  H34  108.36  3.000
 940  H35  C17  C18  109.96  3.000
 940  H34  C17  C18  110.82  3.000
 940  H35  C17  O1   110.01  3.000
 940  H34  C17  O1   106.64  3.000
 940  C18  C17  O1   110.96  3.000
 940  H37  C18  H36  107.61  3.000
 940  H37  C18  N1   109.48  3.000
 940  H36  C18  N1   112.84  3.000
 940  H37  C18  C17  109.26  3.000
 940  H36  C18  C17  109.75  3.000
 940  N1   C18  C17  107.85  3.000
 940  H38  N1   C18  115.40  3.000
 940  H38  N1   C15  115.05  3.000
 940  C18  N1   C15  116.48  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  CONST_60  H30  O3   C27  C22   180.00   0.0  0
 940  Var_01    C18  N1   C15  C16    18.66  30.0  1
 940  Var_02    C18  C17  O1   C16   -45.31  30.0  1
 940  Var_03    C17  C18  N1   C15   -45.91  30.0  1
 940  Var_04    N1   C18  C17  O1     59.25  30.0  1
 940  Var_05    H5   C29  C28  C30   -55.10  30.0  2
 940  Var_06    H17  C11  C10  C9    -94.44  30.0  2
 940  Var_07    H10  C1   C2   C3   -118.89  30.0  2
 940  Var_08    H13  C8   C7   C2    -64.23  30.0  2
 940  Var_09    C30  N2   S    O6    -10.85  30.0  2
 940  Var_10    C26  C23  O2   C22    59.48  30.0  3
 940  Var_11    H1   C31  S    O6     66.31  30.0  3
 940  Var_12    H21  C26  C23  O2    172.89  30.0  3
 940  Var_13    H24  C25  C23  O2   -179.34  30.0  3
 940  Var_14    H27  C24  C23  O2   -170.40  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
 940  plan-5  H30  0.020

