# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 15:26:45 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: N-[(4-ethylphenyl)methyl]-2-[(6aR)-6-oxo-3-(pyrrolidine-1-carbonyl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxalin-5-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccc(CNC(=O)CN2C(=O)[C@H]3CCCCN3c4ccc(cc24)C(=O)N5CCCC5)cc1
#
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
 O4S  O4S  N-[(4-ethylphenyl)methyl]-2-[(6aR)-6-oxo-3-(pyrrolidine-1-carbonyl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxalin-5-yl]acetamide  ligand  69  35  .  2021-08-17  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O4S
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
 O4S  C2   C  C     0   0.561   1.4638   3.1790  -0.3569
 O4S  C3   C  CR6   0   0.385   1.9478   0.9262   0.3680
 O4S  C11  C  CH2   0  -0.492  -0.3351   1.8289   0.5161
 O4S  C12  C  CR16  0  -0.307   4.2146   0.1707   0.6727
 O4S  C13  C  C     0   0.549  -1.0928   1.2696  -0.6847
 O4S  C15  C  CR16  0  -0.282   3.7696  -1.1326   0.8237
 O4S  C19  C  CH2   0  -0.303   3.9812   3.2547   1.4856
 O4S  C20  C  CH2   0  -0.316  -3.2283   0.3283  -1.4261
 O4S  C21  C  CR6   0   0.031  -4.5237  -0.0984  -0.7958
 O4S  C22  C  CR6   0   0.119  -6.9246  -0.8733   0.4540
 O4S  C23  C  CR16  0  -0.280  -5.6731   0.6731  -0.9248
 O4S  C24  C  CR16  0  -0.264  -4.5867  -1.2628  -0.0344
 O4S  C25  C  CH2   0  -0.439   3.4565   4.6091  -1.0255
 O4S  C26  C  CR16  0  -0.293  -6.8573   0.2879  -0.3111
 O4S  C27  C  CR16  0  -0.296  -5.7695  -1.6430   0.5814
 O4S  C28  C  CH2   0  -0.279   3.4576  -3.7242  -0.7846
 O4S  C29  C  CH2   0  -0.259   1.9650  -5.1728   0.4555
 O4S  C30  C  CH2   0  -0.503  -8.2189  -1.3074   1.0838
 O4S  C31  C  CH2   0  -0.445   4.5688   4.6254   1.2072
 O4S  C32  C  CH2   0  -0.466   3.2262  -5.0098  -1.5675
 O4S  C33  C  CH2   0  -0.492   2.8488  -6.0001  -0.4716
 O4S  C34  C  CH2   0  -0.453   3.6786   5.4074   0.2522
 O4S  C35  C  CH3   0  -0.656  -9.0613  -2.1596   0.1363
 O4S  C5   C  CR6   0   0.265   3.3200   1.2002   0.4263
 O4S  C6   C  CH1   0  -0.269   2.9348   3.2064  -0.7478
 O4S  C7   C  C     0   0.515   1.8613  -2.7915   0.9162
 O4S  C8   C  CR16  0  -0.363   1.5036  -0.3829   0.5093
 O4S  C9   C  CR6   0  -0.048   2.4120  -1.4154   0.7201
 O4S  N1   N  NT    0  -0.567   1.0627   2.0055   0.2235
 O4S  N10  N  NR5   0  -0.469   2.4686  -3.8094   0.2904
 O4S  N17  N  NH1   0  -0.634  -2.3375   0.8651  -0.4103
 O4S  N4   N  NT    0  -0.487   3.7605   2.5217   0.2354
 O4S  O14  O  O     0  -0.456   0.6923   4.0973  -0.5505
 O4S  O16  O  O     0  -0.502   0.8787  -2.9617   1.6325
 O4S  O18  O  O     0  -0.480  -0.5904   1.2113  -1.7946
 O4S  H39  H  HCH2  0   0.324  -0.7680   2.7916   0.7888
 O4S  H38  H  HCH2  0   0.303  -0.4498   1.1810   1.3863
 O4S  H40  H  HCR6  0   0.264   5.2710   0.3987   0.7394
 O4S  H41  H  HCR6  0   0.265   4.4861  -1.9188   1.0213
 O4S  H43  H  HCH2  0   0.257   4.6665   2.6661   2.0973
 O4S  H44  H  HCH2  0   0.213   3.0514   3.3605   2.0658
 O4S  H45  H  HCH2  0   0.256  -2.7471  -0.5226  -1.9145
 O4S  H46  H  HCH2  0   0.256  -3.4109   1.0786  -2.1984
 O4S  H47  H  HCR6  0   0.251  -5.6466   1.5853  -1.5093
 O4S  H48  H  HCR6  0   0.252  -3.7024  -1.8796   0.0783
 O4S  H50  H  HCH2  0   0.249   2.7728   5.1234  -1.7002
 O4S  H49  H  HCH2  0   0.240   4.4060   4.5080  -1.5572
 O4S  H51  H  HCR6  0   0.247  -7.7408   0.9053  -0.4242
 O4S  H52  H  HCR6  0   0.248  -5.7931  -2.5515   1.1723
 O4S  H53  H  HCH2  0   0.242   4.4734  -3.7056  -0.3815
 O4S  H54  H  HCH2  0   0.262   3.3186  -2.8265  -1.3854
 O4S  H55  H  HCH2  0   0.238   0.9152  -5.2274   0.1551
 O4S  H56  H  HCH2  0   0.248   2.0273  -5.4922   1.4965
 O4S  H57  H  HCH2  0   0.240  -8.0127  -1.8759   1.9933
 O4S  H58  H  HCH2  0   0.240  -8.7921  -0.4289   1.3892
 O4S  H60  H  HCH2  0   0.240   4.6900   5.1573   2.1528
 O4S  H59  H  HCH2  0   0.223   5.5660   4.5084   0.7730
 O4S  H61  H  HCH2  0   0.240   2.3994  -4.8808  -2.2695
 O4S  H62  H  HCH2  0   0.252   4.1073  -5.3071  -2.1347
 O4S  H64  H  HCH2  0   0.240   3.7452  -6.3341   0.0553
 O4S  H63  H  HCH2  0   0.254   2.3328  -6.8842  -0.8436
 O4S  H65  H  HCH2  0   0.241   4.1322   6.3703   0.0102
 O4S  H66  H  HCH2  0   0.223   2.7208   5.6266   0.7326
 O4S  H67  H  HCH3  0   0.232  -9.9998  -2.4523   0.6078
 O4S  H69  H  HCH3  0   0.226  -9.3016  -1.6145  -0.7774
 O4S  H68  H  HCH3  0   0.226  -8.5317  -3.0697  -0.1482
 O4S  H36  H  HCH1  0   0.302   3.0010   2.6284  -1.6793
 O4S  H37  H  HCR6  0   0.271   0.4499  -0.6231   0.4642
 O4S  H42  H  HNH1  0   0.409  -2.6895   0.9542   0.5304

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
 O4S  C34  C25  single    1.523  0.020  1.523
 O4S  C34  C31  single    1.522  0.020  1.522
 O4S  C25  C6   single    1.522  0.020  1.522
 O4S  C31  C19  single    1.517  0.020  1.517
 O4S  O14  C2   double    1.215  0.020  1.215
 O4S  C6   C2   single    1.522  0.020  1.522
 O4S  C6   N4   single    1.455  0.020  1.455
 O4S  C19  N4   single    1.466  0.020  1.466
 O4S  O18  C13  double    1.220  0.020  1.220
 O4S  C2   N1   single    1.369  0.020  1.369
 O4S  N4   C5   single    1.406  0.020  1.406
 O4S  C13  N17  single    1.337  0.020  1.337
 O4S  C13  C11  single    1.526  0.020  1.526
 O4S  C20  N17  single    1.454  0.020  1.454
 O4S  C20  C21  single    1.502  0.020  1.502
 O4S  N1   C11  single    1.439  0.020  1.439
 O4S  N1   C3   single    1.403  0.020  1.403
 O4S  C5   C3   aromatic  1.400  0.020  1.400
 O4S  C5   C12  aromatic  1.386  0.020  1.386
 O4S  C24  C21  aromatic  1.393  0.020  1.393
 O4S  C24  C27  aromatic  1.387  0.020  1.387
 O4S  C3   C8   aromatic  1.390  0.020  1.390
 O4S  C12  C15  aromatic  1.385  0.020  1.385
 O4S  C21  C23  aromatic  1.390  0.020  1.390
 O4S  C27  C22  aromatic  1.394  0.020  1.394
 O4S  C8   C9   aromatic  1.391  0.020  1.391
 O4S  C15  C9   aromatic  1.391  0.020  1.391
 O4S  C9   C7   single    1.495  0.020  1.495
 O4S  C23  C26  aromatic  1.388  0.020  1.388
 O4S  C22  C26  aromatic  1.392  0.020  1.392
 O4S  C22  C30  single    1.503  0.020  1.503
 O4S  O16  C7   double    1.228  0.020  1.228
 O4S  C7   N10  single    1.340  0.020  1.340
 O4S  C35  C30  single    1.528  0.020  1.528
 O4S  N10  C29  single    1.463  0.020  1.463
 O4S  N10  C28  single    1.463  0.020  1.463
 O4S  C29  C33  single    1.525  0.020  1.525
 O4S  C28  C32  single    1.523  0.020  1.523
 O4S  C33  C32  single    1.525  0.020  1.525
 O4S  C11  H39  single    0.970  0.020  1.090
 O4S  C11  H38  single    0.970  0.020  1.090
 O4S  C12  H40  single    0.930  0.020  1.080
 O4S  C15  H41  single    0.930  0.020  1.080
 O4S  C19  H43  single    0.970  0.020  1.090
 O4S  C19  H44  single    0.970  0.020  1.090
 O4S  C20  H45  single    0.970  0.020  1.090
 O4S  C20  H46  single    0.970  0.020  1.090
 O4S  C23  H47  single    0.930  0.020  1.080
 O4S  C24  H48  single    0.930  0.020  1.080
 O4S  C25  H50  single    0.970  0.020  1.090
 O4S  C25  H49  single    0.970  0.020  1.090
 O4S  C26  H51  single    0.930  0.020  1.080
 O4S  C27  H52  single    0.930  0.020  1.080
 O4S  C28  H53  single    0.970  0.020  1.090
 O4S  C28  H54  single    0.970  0.020  1.090
 O4S  C29  H55  single    0.970  0.020  1.090
 O4S  C29  H56  single    0.970  0.020  1.090
 O4S  C30  H57  single    0.970  0.020  1.090
 O4S  C30  H58  single    0.970  0.020  1.090
 O4S  C31  H60  single    0.970  0.020  1.090
 O4S  C31  H59  single    0.970  0.020  1.090
 O4S  C32  H61  single    0.970  0.020  1.090
 O4S  C32  H62  single    0.970  0.020  1.090
 O4S  C33  H64  single    0.970  0.020  1.090
 O4S  C33  H63  single    0.970  0.020  1.090
 O4S  C34  H65  single    0.970  0.020  1.090
 O4S  C34  H66  single    0.970  0.020  1.090
 O4S  C35  H67  single    0.970  0.020  1.090
 O4S  C35  H69  single    0.970  0.020  1.090
 O4S  C35  H68  single    0.970  0.020  1.090
 O4S  C6   H36  single    0.970  0.020  1.090
 O4S  C8   H37  single    0.930  0.020  1.080
 O4S  N17  H42  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
 O4S  O14  C2   N1   121.96  3.000
 O4S  N1   C2   C6   114.04  3.000
 O4S  O14  C2   C6   123.99  3.000
 O4S  N1   C3   C8   122.23  3.000
 O4S  C8   C3   C5   119.56  3.000
 O4S  N1   C3   C5   118.15  3.000
 O4S  H38  C11  H39  106.45  3.000
 O4S  H38  C11  N1   109.71  3.000
 O4S  H39  C11  N1   109.16  3.000
 O4S  H38  C11  C13  110.97  3.000
 O4S  H39  C11  C13  108.87  3.000
 O4S  N1   C11  C13  111.55  3.000
 O4S  H40  C12  C5   118.97  3.000
 O4S  H40  C12  C15  120.32  3.000
 O4S  C5   C12  C15  120.71  3.000
 O4S  O18  C13  N17  123.75  3.000
 O4S  N17  C13  C11  114.30  3.000
 O4S  O18  C13  C11  121.94  3.000
 O4S  H41  C15  C9   120.82  3.000
 O4S  H41  C15  C12  119.39  3.000
 O4S  C9   C15  C12  119.79  3.000
 O4S  H44  C19  H43  106.66  3.000
 O4S  H44  C19  N4   111.74  3.000
 O4S  H43  C19  N4   107.63  3.000
 O4S  H44  C19  C31  109.69  3.000
 O4S  H43  C19  C31  110.30  3.000
 O4S  N4   C19  C31  110.71  3.000
 O4S  H46  C20  H45  107.00  3.000
 O4S  H46  C20  N17  110.05  3.000
 O4S  H45  C20  N17  109.27  3.000
 O4S  H46  C20  C21  110.34  3.000
 O4S  H45  C20  C21  110.25  3.000
 O4S  N17  C20  C21  109.88  3.000
 O4S  C24  C21  C23  118.51  3.000
 O4S  C23  C21  C20  121.08  3.000
 O4S  C24  C21  C20  120.38  3.000
 O4S  C30  C22  C27  121.05  3.000
 O4S  C30  C22  C26  120.84  3.000
 O4S  C27  C22  C26  118.08  3.000
 O4S  H47  C23  C26  119.53  3.000
 O4S  H47  C23  C21  119.79  3.000
 O4S  C26  C23  C21  120.68  3.000
 O4S  H48  C24  C27  119.58  3.000
 O4S  H48  C24  C21  119.71  3.000
 O4S  C27  C24  C21  120.70  3.000
 O4S  H49  C25  H50  106.71  3.000
 O4S  H49  C25  C6   107.54  3.000
 O4S  H50  C25  C6   109.45  3.000
 O4S  H49  C25  C34  109.26  3.000
 O4S  H50  C25  C34  111.32  3.000
 O4S  C6   C25  C34  112.34  3.000
 O4S  H51  C26  C23  119.42  3.000
 O4S  H51  C26  C22  119.54  3.000
 O4S  C23  C26  C22  121.04  3.000
 O4S  H52  C27  C24  119.37  3.000
 O4S  H52  C27  C22  119.64  3.000
 O4S  C24  C27  C22  120.99  3.000
 O4S  H54  C28  H53  107.94  3.000
 O4S  H54  C28  N10  111.53  3.000
 O4S  H53  C28  N10  110.99  3.000
 O4S  H54  C28  C32  113.13  3.000
 O4S  H53  C28  C32  110.20  3.000
 O4S  N10  C28  C32  103.05  3.000
 O4S  H56  C29  H55  107.60  3.000
 O4S  H56  C29  N10  111.16  3.000
 O4S  H55  C29  N10  110.25  3.000
 O4S  H56  C29  C33  112.85  3.000
 O4S  H55  C29  C33  111.25  3.000
 O4S  N10  C29  C33  103.74  3.000
 O4S  H58  C30  H57  106.55  3.000
 O4S  H58  C30  C35  109.43  3.000
 O4S  H57  C30  C35  109.28  3.000
 O4S  H58  C30  C22  109.67  3.000
 O4S  H57  C30  C22  109.67  3.000
 O4S  C35  C30  C22  112.08  3.000
 O4S  H59  C31  H60  107.14  3.000
 O4S  H59  C31  C34  109.82  3.000
 O4S  H60  C31  C34  110.99  3.000
 O4S  H59  C31  C19  109.22  3.000
 O4S  H60  C31  C19  108.93  3.000
 O4S  C34  C31  C19  110.66  3.000
 O4S  H62  C32  H61  108.05  3.000
 O4S  H62  C32  C33  113.40  3.000
 O4S  H61  C32  C33  110.57  3.000
 O4S  H62  C32  C28  112.04  3.000
 O4S  H61  C32  C28  110.23  3.000
 O4S  C33  C32  C28  102.50  3.000
 O4S  H63  C33  H64  107.78  3.000
 O4S  H63  C33  C32  113.52  3.000
 O4S  H64  C33  C32  110.01  3.000
 O4S  H63  C33  C29  111.93  3.000
 O4S  H64  C33  C29  110.38  3.000
 O4S  C32  C33  C29  103.18  3.000
 O4S  H66  C34  H65  106.52  3.000
 O4S  H66  C34  C31  109.85  3.000
 O4S  H65  C34  C31  110.45  3.000
 O4S  H66  C34  C25  110.23  3.000
 O4S  H65  C34  C25  109.70  3.000
 O4S  C31  C34  C25  110.03  3.000
 O4S  H68  C35  H69  107.78  3.000
 O4S  H68  C35  H67  107.86  3.000
 O4S  H69  C35  H67  107.86  3.000
 O4S  H68  C35  C30  111.07  3.000
 O4S  H69  C35  C30  111.24  3.000
 O4S  H67  C35  C30  110.87  3.000
 O4S  N4   C5   C12  121.33  3.000
 O4S  C12  C5   C3   119.64  3.000
 O4S  N4   C5   C3   119.03  3.000
 O4S  H36  C6   N4   106.94  3.000
 O4S  H36  C6   C25  108.03  3.000
 O4S  N4   C6   C25  111.25  3.000
 O4S  H36  C6   C2   105.46  3.000
 O4S  N4   C6   C2   111.49  3.000
 O4S  C25  C6   C2   113.24  3.000
 O4S  O16  C7   N10  121.98  3.000
 O4S  N10  C7   C9   118.09  3.000
 O4S  O16  C7   C9   119.93  3.000
 O4S  H37  C8   C9   118.52  3.000
 O4S  H37  C8   C3   121.09  3.000
 O4S  C9   C8   C3   120.38  3.000
 O4S  C8   C9   C7   117.54  3.000
 O4S  C7   C9   C15  122.48  3.000
 O4S  C8   C9   C15  119.85  3.000
 O4S  C11  N1   C3   119.82  3.000
 O4S  C3   N1   C2   121.20  3.000
 O4S  C11  N1   C2   118.42  3.000
 O4S  C7   N10  C29  119.95  3.000
 O4S  C29  N10  C28  111.70  3.000
 O4S  C7   N10  C28  127.23  3.000
 O4S  H42  N17  C20  118.07  3.000
 O4S  H42  N17  C13  119.32  3.000
 O4S  C20  N17  C13  122.60  3.000
 O4S  C6   N4   C5   110.87  3.000
 O4S  C5   N4   C19  113.66  3.000
 O4S  C6   N4   C19  115.24  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
 O4S  CONST_01  C15  C12  C5   C3      0.00   0.0  0
 O4S  CONST_02  C15  C9   C8   C3      0.00   0.0  0
 O4S  CONST_03  C8   C3   C5   C12     0.00   0.0  0
 O4S  CONST_04  C8   C9   C15  C12     0.00   0.0  0
 O4S  CONST_05  C22  C27  C24  C21     0.00   0.0  0
 O4S  CONST_06  C22  C26  C23  C21     0.00   0.0  0
 O4S  CONST_07  C27  C24  C21  C23     0.00   0.0  0
 O4S  CONST_08  C27  C22  C26  C23     0.00   0.0  0
 O4S  CONST_09  C26  C23  C21  C24     0.00   0.0  0
 O4S  CONST_10  C26  C22  C27  C24     0.00   0.0  0
 O4S  CONST_11  C9   C8   C3   C5      0.00   0.0  0
 O4S  CONST_12  C9   C15  C12  C5      0.00   0.0  0
 O4S  CONST_13  C6   C2   N1   C3      0.00   0.0  0
 O4S  CONST_14  C7   C9   C8   C3    180.00   0.0  0
 O4S  CONST_15  C7   C9   C15  C12   180.00   0.0  0
 O4S  CONST_16  C27  C24  C21  C20   180.00   0.0  0
 O4S  CONST_17  C26  C23  C21  C20   180.00   0.0  0
 O4S  CONST_18  C30  C22  C26  C23   180.00   0.0  0
 O4S  CONST_19  C30  C22  C27  C24   180.00   0.0  0
 O4S  CONST_20  C9   C7   N10  C28     0.00   0.0  0
 O4S  CONST_21  C9   C7   N10  C29   180.00   0.0  0
 O4S  CONST_22  O14  C2   N1   C3    180.00   0.0  0
 O4S  CONST_23  C6   C2   N1   C11   180.00   0.0  0
 O4S  CONST_24  H40  C12  C5   C3    180.00   0.0  0
 O4S  CONST_25  H37  C8   C9   C15   180.00   0.0  0
 O4S  CONST_26  H52  C27  C24  C21   180.00   0.0  0
 O4S  CONST_27  H51  C26  C23  C21   180.00   0.0  0
 O4S  CONST_28  H48  C24  C27  C22   180.00   0.0  0
 O4S  CONST_29  H47  C23  C26  C22   180.00   0.0  0
 O4S  CONST_30  H41  C15  C12  C5    180.00   0.0  0
 O4S  CONST_31  O16  C7   N10  C28   180.00   0.0  0
 O4S  CONST_32  O16  C7   N10  C29     0.00   0.0  0
 O4S  CONST_33  O14  C2   N1   C11     0.00   0.0  0
 O4S  CONST_34  C20  N17  C13  C11   180.00   0.0  0
 O4S  CONST_35  O18  C13  N17  C20     0.00   0.0  0
 O4S  CONST_36  H42  N17  C13  C11     0.00   0.0  0
 O4S  Var_01    C5   C3   N1   C2     25.36  30.0  1
 O4S  Var_02    C6   N4   C5   C3    -35.53  30.0  1
 O4S  Var_03    C25  C34  C31  C19   -55.57  30.0  1
 O4S  Var_04    C33  C29  N10  C28     7.52  30.0  1
 O4S  Var_05    C29  C33  C32  C28    39.65  30.0  1
 O4S  Var_06    C32  C28  N10  C29    17.19  30.0  1
 O4S  Var_07    C6   C25  C34  C31    53.43  30.0  1
 O4S  Var_08    N10  C29  C33  C32   -29.15  30.0  1
 O4S  Var_09    N10  C28  C32  C33   -34.68  30.0  1
 O4S  Var_10    N4   C19  C31  C34    55.87  30.0  1
 O4S  Var_11    N10  C7   C9   C15   -47.17  30.0  2
 O4S  Var_12    C13  C11  N1   C2     86.58  30.0  3
 O4S  Var_13    N17  C20  C21  C23   103.71  30.0  3
 O4S  Var_14    C35  C30  C22  C26    87.00  30.0  2
 O4S  Var_15    C21  C20  N17  C13   177.16  30.0  1
 O4S  Var_16    O18  C13  C11  N1    -11.45  30.0  1
 O4S  Var_17    H67  C35  C30  C22  -179.26  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
 O4S  chir_01  C6  C25  C2  N4  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
 O4S  plan-1  C20  0.020
 O4S  plan-1  C21  0.020
 O4S  plan-1  C22  0.020
 O4S  plan-1  C23  0.020
 O4S  plan-1  C24  0.020
 O4S  plan-1  C26  0.020
 O4S  plan-1  C27  0.020
 O4S  plan-1  C30  0.020
 O4S  plan-1  H47  0.020
 O4S  plan-1  H48  0.020
 O4S  plan-1  H51  0.020
 O4S  plan-1  H52  0.020
 O4S  plan-2  C3   0.020
 O4S  plan-2  C12  0.020
 O4S  plan-2  C15  0.020
 O4S  plan-2  C5   0.020
 O4S  plan-2  C7   0.020
 O4S  plan-2  C8   0.020
 O4S  plan-2  C9   0.020
 O4S  plan-2  N1   0.020
 O4S  plan-2  N4   0.020
 O4S  plan-2  H40  0.020
 O4S  plan-2  H41  0.020
 O4S  plan-2  H37  0.020
 O4S  plan-3  C11  0.020
 O4S  plan-3  C13  0.020
 O4S  plan-3  C20  0.020
 O4S  plan-3  N17  0.020
 O4S  plan-3  O18  0.020
 O4S  plan-3  H42  0.020
 O4S  plan-4  C28  0.020
 O4S  plan-4  C29  0.020
 O4S  plan-4  C7   0.020
 O4S  plan-4  C9   0.020
 O4S  plan-4  N10  0.020
 O4S  plan-4  O16  0.020
 O4S  plan-5  C2   0.020
 O4S  plan-5  C3   0.020
 O4S  plan-5  C11  0.020
 O4S  plan-5  C6   0.020
 O4S  plan-5  N1   0.020
 O4S  plan-5  O14  0.020

