# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 11:05:31 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: (4~{S})-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(OC)c1CNC(=O)c2cc(ccc2F)[C@@H]3NC(=O)NC(=C3C(=O)Nc4ccc5[nH]ncc5c4)C
#
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
 F0S  F0S  (4~{S})-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide  ligand  68  41  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_F0S
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
 F0S  O4   O  O     0  -0.457  -2.3348  -1.9738  -0.3841
 F0S  C21  C  C     0   0.506  -1.2341  -1.7128  -0.8405
 F0S  N3   N  NH1   0  -0.740  -0.8264  -0.4442  -1.0906
 F0S  C22  C  CR6   0   0.318  -1.6191   0.7081  -0.8750
 F0S  C28  C  CR16  0  -0.350  -1.8211   1.5892  -1.9104
 F0S  C27  C  CR56  0  -0.073  -2.5266   2.7685  -1.6469
 F0S  C26  C  CR15  0  -0.132  -2.9230   3.9060  -2.3989
 F0S  N5   N  N     0  -0.224  -3.5817   4.7525  -1.6464
 F0S  N4   N  NR15  0  -0.543  -3.6385   4.2211  -0.4241
 F0S  C25  C  CR56  0   0.411  -3.0195   3.0204  -0.3560
 F0S  C24  C  CR16  0  -0.290  -2.8281   2.1203   0.6985
 F0S  C23  C  CR16  0  -0.298  -2.1252   0.9737   0.4194
 F0S  C20  C  C     0  -0.247  -0.2234  -2.7729  -1.0664
 F0S  C18  C  C     0   0.354   0.4910  -2.9212  -2.1936
 F0S  C19  C  CH3   0  -0.769   0.3887  -2.0804  -3.4270
 F0S  N2   N  NH1   0  -0.726   1.4051  -3.9481  -2.2996
 F0S  C17  C  C     0   0.656   1.7506  -4.7861  -1.2672
 F0S  O3   O  O     0  -0.509   2.6377  -5.6157  -1.3903
 F0S  N1   N  NH1   0  -0.664   1.0586  -4.6001  -0.1248
 F0S  C16  C  CH1   0  -0.078  -0.1239  -3.7753   0.0588
 F0S  C12  C  CR6   0   0.127  -0.0373  -3.0877   1.4071
 F0S  C11  C  CR16  0  -0.276   0.7580  -1.9617   1.5556
 F0S  C13  C  CR16  0  -0.300  -0.7341  -3.5609   2.5103
 F0S  C14  C  CR16  0  -0.398  -0.6291  -2.9307   3.7440
 F0S  C15  C  CR6   0   0.538   0.1743  -1.8138   3.8552
 F0S  F    F  F     0  -0.298   0.2627  -1.1832   5.0328
 F0S  C10  C  CR6   0  -0.265   0.8638  -1.2994   2.7708
 F0S  C9   C  C     0   0.510   1.7320  -0.0807   2.8488
 F0S  O2   O  O     0  -0.469   2.7380  -0.0333   3.5360
 F0S  N    N  NH1   0  -0.606   1.3056   0.9058   2.0460
 F0S  C8   C  CH2   0  -0.327   2.1279   2.0081   1.5782
 F0S  C7   C  CR6   0  -0.163   2.0032   2.1108   0.0806
 F0S  C1   C  CR6   0   0.401   1.3006   3.1571  -0.5280
 F0S  O    O  O2    0  -0.468   0.7967   4.0915   0.2955
 F0S  C    C  CH3   0  -0.440   0.1237   5.2054  -0.2565
 F0S  C5   C  CR6   0   0.386   2.5412   1.1006  -0.7287
 F0S  O1   O  O2    0  -0.470   3.1977   0.1225  -0.0766
 F0S  C6   C  CH3   0  -0.448   3.8240  -0.9023  -0.8223
 F0S  C4   C  CR16  0  -0.431   2.3777   1.1251  -2.1127
 F0S  C3   C  CR16  0  -0.230   1.6794   2.1805  -2.6836
 F0S  C2   C  CR16  0  -0.386   1.1460   3.1976  -1.9149
 F0S  H1   H  HNH1  0   0.405   0.1092  -0.2933  -1.4374
 F0S  H2   H  HCR6  0   0.263  -1.4346   1.3785  -2.8993
 F0S  H3   H  HCR5  0   0.271  -2.7443   4.1178  -3.4421
 F0S  H5   H  HCR6  0   0.277  -3.2060   2.3157   1.6929
 F0S  H6   H  HCR6  0   0.263  -1.9549   0.2561   1.2122
 F0S  H8   H  HCH3  0   0.266   1.2517  -1.4184  -3.5264
 F0S  H9   H  HCH3  0   0.281   0.3748  -2.7206  -4.3097
 F0S  H10  H  HCH3  0   0.271  -0.5129  -1.4771  -3.4469
 F0S  H11  H  HNH1  0   0.409   1.2700  -5.2531   0.6146
 F0S  H12  H  HCH1  0   0.278  -1.0198  -4.4100   0.0641
 F0S  H13  H  HCR6  0   0.271   1.3142  -1.5831   0.7068
 F0S  H14  H  HCR6  0   0.272  -1.3775  -4.4266   2.4129
 F0S  H15  H  HCR6  0   0.288  -1.1781  -3.2942   4.6026
 F0S  H16  H  HNH1  0   0.396   0.4219   0.7807   1.5772
 F0S  H17  H  HCH2  0   0.269   1.8314   2.9370   2.0619
 F0S  H18  H  HCH2  0   0.268   3.1576   1.8120   1.8759
 F0S  H19  H  HCH3  0   0.232  -0.7786   4.9114  -0.7968
 F0S  H20  H  HCH3  0   0.261  -0.1606   5.8366   0.5817
 F0S  H21  H  HCH3  0   0.232   0.7672   5.7792  -0.9280
 F0S  H22  H  HCH3  0   0.247   4.5771  -0.5069  -1.5076
 F0S  H23  H  HCH3  0   0.270   4.3096  -1.5544  -0.1013
 F0S  H24  H  HCH3  0   0.213   3.1057  -1.4939  -1.3980
 F0S  H25  H  HCR6  0   0.285   2.8071   0.3645  -2.7498
 F0S  H26  H  HCR6  0   0.267   1.5503   2.2067  -3.7577
 F0S  H27  H  HCR6  0   0.276   0.6018   3.9956  -2.3984
 F0S  H4   H  HNR5  0   0.418  -4.1099   4.7175   0.3144
 F0S  H7   H  HNH1  0   0.419   1.9210  -4.0598  -3.1588

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
 F0S  C14  C13  aromatic  1.389  0.020  1.389
 F0S  C14  C15  aromatic  1.380  0.020  1.380
 F0S  F    C15  single    1.339  0.020  1.339
 F0S  C13  C12  aromatic  1.388  0.020  1.388
 F0S  C15  C10  aromatic  1.384  0.020  1.384
 F0S  C26  N5   aromatic  1.310  0.020  1.310
 F0S  C26  C27  aromatic  1.420  0.020  1.420
 F0S  N5   N4   aromatic  1.334  0.020  1.334
 F0S  O4   C21  double    1.220  0.020  1.220
 F0S  O2   C9   double    1.219  0.020  1.219
 F0S  C12  C16  single    1.516  0.020  1.516
 F0S  C12  C11  aromatic  1.387  0.020  1.387
 F0S  C27  C28  aromatic  1.399  0.020  1.399
 F0S  C27  C25  aromatic  1.405  0.020  1.405
 F0S  C28  C22  aromatic  1.375  0.020  1.375
 F0S  C10  C11  aromatic  1.388  0.020  1.388
 F0S  C10  C9   single    1.498  0.020  1.498
 F0S  C16  N1   single    1.453  0.020  1.453
 F0S  C16  C20  single    1.510  0.020  1.510
 F0S  N4   C25  aromatic  1.353  0.020  1.353
 F0S  C21  N3   single    1.356  0.020  1.356
 F0S  C21  C20  single    1.482  0.020  1.482
 F0S  C9   N    single    1.341  0.020  1.341
 F0S  C25  C24  aromatic  1.400  0.020  1.400
 F0S  C22  N3   single    1.415  0.020  1.415
 F0S  C22  C23  aromatic  1.415  0.020  1.415
 F0S  N1   C17  single    1.348  0.020  1.348
 F0S  C20  C18  double    1.343  0.020  1.343
 F0S  C24  C23  aromatic  1.374  0.020  1.374
 F0S  N    C8   single    1.453  0.020  1.453
 F0S  C17  O3   double    1.221  0.020  1.221
 F0S  C17  N2   single    1.374  0.020  1.374
 F0S  C8   C7   single    1.506  0.020  1.506
 F0S  C18  N2   single    1.379  0.020  1.379
 F0S  C18  C19  single    1.496  0.020  1.496
 F0S  C    O    single    1.414  0.020  1.414
 F0S  O    C1   single    1.344  0.020  1.344
 F0S  C7   C1   aromatic  1.400  0.020  1.400
 F0S  C7   C5   aromatic  1.402  0.020  1.402
 F0S  C6   O1   single    1.414  0.020  1.414
 F0S  C1   C2   aromatic  1.396  0.020  1.396
 F0S  O1   C5   single    1.346  0.020  1.346
 F0S  C5   C4   aromatic  1.394  0.020  1.394
 F0S  C2   C3   aromatic  1.382  0.020  1.382
 F0S  C4   C3   aromatic  1.388  0.020  1.388
 F0S  N3   H1   single    0.860  0.020  1.020
 F0S  C28  H2   single    0.930  0.020  1.080
 F0S  C26  H3   single    0.930  0.020  1.080
 F0S  C24  H5   single    0.930  0.020  1.080
 F0S  C23  H6   single    0.930  0.020  1.080
 F0S  C19  H8   single    0.970  0.020  1.090
 F0S  C19  H9   single    0.970  0.020  1.090
 F0S  C19  H10  single    0.970  0.020  1.090
 F0S  N1   H11  single    0.860  0.020  1.020
 F0S  C16  H12  single    0.970  0.020  1.090
 F0S  C11  H13  single    0.930  0.020  1.080
 F0S  C13  H14  single    0.930  0.020  1.080
 F0S  C14  H15  single    0.930  0.020  1.080
 F0S  N    H16  single    0.860  0.020  1.020
 F0S  C8   H17  single    0.970  0.020  1.090
 F0S  C8   H18  single    0.970  0.020  1.090
 F0S  C    H19  single    0.970  0.020  1.090
 F0S  C    H20  single    0.970  0.020  1.090
 F0S  C    H21  single    0.970  0.020  1.090
 F0S  C6   H22  single    0.970  0.020  1.090
 F0S  C6   H23  single    0.970  0.020  1.090
 F0S  C6   H24  single    0.970  0.020  1.090
 F0S  C4   H25  single    0.930  0.020  1.080
 F0S  C3   H26  single    0.930  0.020  1.080
 F0S  C2   H27  single    0.930  0.020  1.080
 F0S  N4   H4   single    0.860  0.020  1.020
 F0S  N2   H7   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
 F0S  C20  C21  N3   115.86  3.000
 F0S  C20  C21  O4   121.29  3.000
 F0S  N3   C21  O4   122.72  3.000
 F0S  H1   N3   C22  116.74  3.000
 F0S  H1   N3   C21  118.83  3.000
 F0S  C22  N3   C21  124.43  3.000
 F0S  C23  C22  C28  121.08  3.000
 F0S  C23  C22  N3   119.51  3.000
 F0S  C28  C22  N3   119.31  3.000
 F0S  H2   C28  C27  121.08  3.000
 F0S  H2   C28  C22  120.73  3.000
 F0S  C27  C28  C22  118.19  3.000
 F0S  C25  C27  C26  104.19  3.000
 F0S  C25  C27  C28  120.08  3.000
 F0S  C26  C27  C28  135.73  3.000
 F0S  H3   C26  N5   120.77  3.000
 F0S  H3   C26  C27  128.52  3.000
 F0S  N5   C26  C27  110.71  3.000
 F0S  N4   N5   C26  106.88  3.000
 F0S  H4   N4   C25  127.95  3.000
 F0S  H4   N4   N5   119.71  3.000
 F0S  C25  N4   N5   112.35  3.000
 F0S  C24  C25  N4   132.17  3.000
 F0S  C24  C25  C27  121.95  3.000
 F0S  N4   C25  C27  105.88  3.000
 F0S  H5   C24  C23  121.09  3.000
 F0S  H5   C24  C25  121.92  3.000
 F0S  C23  C24  C25  116.98  3.000
 F0S  H6   C23  C24  119.01  3.000
 F0S  H6   C23  C22  119.28  3.000
 F0S  C24  C23  C22  121.71  3.000
 F0S  C16  C20  C18  121.14  3.000
 F0S  C18  C20  C21  124.73  3.000
 F0S  C16  C20  C21  113.96  3.000
 F0S  N2   C18  C19  113.61  3.000
 F0S  C19  C18  C20  126.42  3.000
 F0S  N2   C18  C20  119.96  3.000
 F0S  H10  C19  H9   107.52  3.000
 F0S  H10  C19  H8   108.53  3.000
 F0S  H9   C19  H8   106.99  3.000
 F0S  H10  C19  C18  112.60  3.000
 F0S  H9   C19  C18  109.77  3.000
 F0S  H8   C19  C18  111.20  3.000
 F0S  H7   N2   C17  116.36  3.000
 F0S  H7   N2   C18  119.15  3.000
 F0S  C17  N2   C18  124.28  3.000
 F0S  N1   C17  O3   123.51  3.000
 F0S  O3   C17  N2   121.43  3.000
 F0S  N1   C17  N2   115.05  3.000
 F0S  H11  N1   C16  116.43  3.000
 F0S  H11  N1   C17  115.09  3.000
 F0S  C16  N1   C17  127.07  3.000
 F0S  H12  C16  C12  107.73  3.000
 F0S  H12  C16  N1   109.66  3.000
 F0S  C12  C16  N1   108.86  3.000
 F0S  H12  C16  C20  109.48  3.000
 F0S  N1   C16  C20  109.64  3.000
 F0S  C12  C16  C20  111.43  3.000
 F0S  C13  C12  C11  118.66  3.000
 F0S  C11  C12  C16  119.76  3.000
 F0S  C13  C12  C16  121.57  3.000
 F0S  H13  C11  C10  118.70  3.000
 F0S  H13  C11  C12  119.63  3.000
 F0S  C10  C11  C12  121.67  3.000
 F0S  H14  C13  C14  119.17  3.000
 F0S  H14  C13  C12  119.95  3.000
 F0S  C14  C13  C12  120.88  3.000
 F0S  H15  C14  C15  120.21  3.000
 F0S  H15  C14  C13  120.92  3.000
 F0S  C15  C14  C13  118.85  3.000
 F0S  C10  C15  F    118.76  3.000
 F0S  C10  C15  C14  121.84  3.000
 F0S  F    C15  C14  119.37  3.000
 F0S  C9   C10  C15  123.37  3.000
 F0S  C9   C10  C11  118.55  3.000
 F0S  C15  C10  C11  118.08  3.000
 F0S  N    C9   O2   124.82  3.000
 F0S  N    C9   C10  112.51  3.000
 F0S  O2   C9   C10  122.62  3.000
 F0S  H16  N    C8   116.14  3.000
 F0S  H16  N    C9   117.75  3.000
 F0S  C8   N    C9   124.81  3.000
 F0S  H18  C8   H17  106.83  3.000
 F0S  H18  C8   C7   111.23  3.000
 F0S  H17  C8   C7   111.17  3.000
 F0S  H18  C8   N    108.08  3.000
 F0S  H17  C8   N    110.50  3.000
 F0S  C7   C8   N    108.97  3.000
 F0S  C5   C7   C1   118.71  3.000
 F0S  C5   C7   C8   119.55  3.000
 F0S  C1   C7   C8   121.66  3.000
 F0S  C2   C1   O    123.17  3.000
 F0S  C2   C1   C7   120.62  3.000
 F0S  O    C1   C7   116.21  3.000
 F0S  C    O    C1   119.16  3.000
 F0S  H21  C    H20  108.84  3.000
 F0S  H21  C    H19  108.90  3.000
 F0S  H20  C    H19  108.76  3.000
 F0S  H21  C    O    111.92  3.000
 F0S  H20  C    O    106.32  3.000
 F0S  H19  C    O    111.99  3.000
 F0S  C4   C5   O1   123.43  3.000
 F0S  C4   C5   C7   121.04  3.000
 F0S  O1   C5   C7   115.53  3.000
 F0S  C6   O1   C5   119.15  3.000
 F0S  H24  C6   H23  108.54  3.000
 F0S  H24  C6   H22  108.56  3.000
 F0S  H23  C6   H22  108.99  3.000
 F0S  H24  C6   O1   112.25  3.000
 F0S  H23  C6   O1   106.44  3.000
 F0S  H22  C6   O1   111.96  3.000
 F0S  H25  C4   C3   119.49  3.000
 F0S  H25  C4   C5   121.75  3.000
 F0S  C3   C4   C5   118.73  3.000
 F0S  H26  C3   C2   119.22  3.000
 F0S  H26  C3   C4   119.12  3.000
 F0S  C2   C3   C4   121.66  3.000
 F0S  H27  C2   C3   119.29  3.000
 F0S  H27  C2   C1   121.46  3.000
 F0S  C3   C2   C1   119.24  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
 F0S  CONST_01  C26  C27  C28  C22   180.00   0.0  0
 F0S  CONST_02  C25  C27  C28  C22     0.00   0.0  0
 F0S  CONST_03  C25  C24  C23  C22     0.00   0.0  0
 F0S  CONST_04  N5   C26  C27  C28   180.00   0.0  0
 F0S  CONST_05  N4   C25  C27  C28   180.00   0.0  0
 F0S  CONST_06  C24  C25  C27  C28     0.00   0.0  0
 F0S  CONST_07  C24  C23  C22  C28     0.00   0.0  0
 F0S  CONST_08  N4   N5   C26  C27     0.00   0.0  0
 F0S  CONST_09  C23  C22  C28  C27     0.00   0.0  0
 F0S  CONST_10  N5   N4   C25  C27     0.00   0.0  0
 F0S  CONST_11  C23  C24  C25  C27     0.00   0.0  0
 F0S  CONST_12  C25  N4   N5   C26     0.00   0.0  0
 F0S  CONST_13  N4   C25  C27  C26     0.00   0.0  0
 F0S  CONST_14  C24  C25  C27  C26   180.00   0.0  0
 F0S  CONST_15  C25  C27  C26  N5      0.00   0.0  0
 F0S  CONST_16  C24  C25  N4   N5    180.00   0.0  0
 F0S  CONST_17  C23  C24  C25  N4    180.00   0.0  0
 F0S  CONST_18  C15  C14  C13  C12     0.00   0.0  0
 F0S  CONST_19  C15  C10  C11  C12     0.00   0.0  0
 F0S  CONST_20  C14  C13  C12  C11     0.00   0.0  0
 F0S  CONST_21  C14  C15  C10  C11     0.00   0.0  0
 F0S  CONST_22  C10  C15  C14  C13     0.00   0.0  0
 F0S  CONST_23  C10  C11  C12  C13     0.00   0.0  0
 F0S  CONST_24  C3   C2   C1   C7      0.00   0.0  0
 F0S  CONST_25  C3   C4   C5   C7      0.00   0.0  0
 F0S  CONST_26  C4   C5   C7   C1      0.00   0.0  0
 F0S  CONST_27  C4   C3   C2   C1      0.00   0.0  0
 F0S  CONST_28  C2   C1   C7   C5      0.00   0.0  0
 F0S  CONST_29  C2   C3   C4   C5      0.00   0.0  0
 F0S  CONST_30  C14  C13  C12  C16   180.00   0.0  0
 F0S  CONST_31  C10  C11  C12  C16   180.00   0.0  0
 F0S  CONST_32  N1   C17  N2   C18     0.00   0.0  0
 F0S  CONST_33  C16  N1   C17  N2      0.00   0.0  0
 F0S  CONST_34  C27  C28  C22  N3    180.00   0.0  0
 F0S  CONST_35  C24  C23  C22  N3    180.00   0.0  0
 F0S  CONST_36  C9   C10  C11  C12   180.00   0.0  0
 F0S  CONST_37  F    C15  C10  C11   180.00   0.0  0
 F0S  CONST_38  F    C15  C14  C13   180.00   0.0  0
 F0S  CONST_39  C9   C10  C15  C14   180.00   0.0  0
 F0S  CONST_40  C2   C1   C7   C8    180.00   0.0  0
 F0S  CONST_41  C4   C5   C7   C8    180.00   0.0  0
 F0S  CONST_42  O1   C5   C7   C1    180.00   0.0  0
 F0S  CONST_43  C5   C7   C1   O     180.00   0.0  0
 F0S  CONST_44  C3   C2   C1   O     180.00   0.0  0
 F0S  CONST_45  C3   C4   C5   O1    180.00   0.0  0
 F0S  CONST_46  O3   C17  N2   C18   180.00   0.0  0
 F0S  CONST_47  C16  N1   C17  O3    180.00   0.0  0
 F0S  CONST_48  H5   C24  C23  C22   180.00   0.0  0
 F0S  CONST_49  H3   C26  C27  C28     0.00   0.0  0
 F0S  CONST_50  H6   C23  C22  C28   180.00   0.0  0
 F0S  CONST_51  H4   N4   C25  C27   180.00   0.0  0
 F0S  CONST_52  H2   C28  C27  C26     0.00   0.0  0
 F0S  CONST_53  H14  C13  C12  C16     0.00   0.0  0
 F0S  CONST_54  H13  C11  C12  C16     0.00   0.0  0
 F0S  CONST_55  H15  C14  C13  C12   180.00   0.0  0
 F0S  CONST_56  H27  C2   C1   C7    180.00   0.0  0
 F0S  CONST_57  H25  C4   C5   C7    180.00   0.0  0
 F0S  CONST_58  H26  C3   C2   C1    180.00   0.0  0
 F0S  CONST_59  H11  N1   C17  N2    180.00   0.0  0
 F0S  CONST_60  H7   N2   C17  N1    180.00   0.0  0
 F0S  CONST_61  C20  C21  N3   C22   180.00   0.0  0
 F0S  CONST_65  C22  N3   C21  O4      0.00   0.0  0
 F0S  CONST_67  H16  N    C9   C10     0.00   0.0  0
 F0S  Var_01    C17  N2   C18  C20    -6.68  30.0  1
 F0S  Var_02    C16  C20  C18  N2     -4.72  30.0  1
 F0S  Var_03    O2   C9   C10  C11  -115.39  30.0  2
 F0S  Var_04    C1   C7   C8   N     108.28  30.0  2
 F0S  Var_05    C2   C1   O    C      -2.78  30.0  2
 F0S  Var_06    C4   C5   O1   C6      3.65  30.0  2
 F0S  Var_07    H8   C19  C18  C20   106.67  30.0  3
 F0S  Var_08    C7   C8   N    C9    128.74  30.0  3
 F0S  Var_09    H19  C    O    C1     63.36  30.0  3
 F0S  Var_10    H22  C6   O1   C5     59.36  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
 F0S  chir_01  C16  C12  N1  C20  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
 F0S  plan-1  C16  0.020
 F0S  plan-1  C12  0.020
 F0S  plan-1  C11  0.020
 F0S  plan-1  C13  0.020
 F0S  plan-1  C14  0.020
 F0S  plan-1  C15  0.020
 F0S  plan-1  F    0.020
 F0S  plan-1  C10  0.020
 F0S  plan-1  C9   0.020
 F0S  plan-1  H13  0.020
 F0S  plan-1  H14  0.020
 F0S  plan-1  H15  0.020
 F0S  plan-2  C8   0.020
 F0S  plan-2  C7   0.020
 F0S  plan-2  C1   0.020
 F0S  plan-2  O    0.020
 F0S  plan-2  C5   0.020
 F0S  plan-2  O1   0.020
 F0S  plan-2  C4   0.020
 F0S  plan-2  C3   0.020
 F0S  plan-2  C2   0.020
 F0S  plan-2  H25  0.020
 F0S  plan-2  H26  0.020
 F0S  plan-2  H27  0.020
 F0S  plan-3  N3   0.020
 F0S  plan-3  C22  0.020
 F0S  plan-3  C28  0.020
 F0S  plan-3  C27  0.020
 F0S  plan-3  C26  0.020
 F0S  plan-3  N5   0.020
 F0S  plan-3  N4   0.020
 F0S  plan-3  C25  0.020
 F0S  plan-3  C24  0.020
 F0S  plan-3  C23  0.020
 F0S  plan-3  H2   0.020
 F0S  plan-3  H3   0.020
 F0S  plan-3  H5   0.020
 F0S  plan-3  H6   0.020
 F0S  plan-3  H4   0.020
 F0S  plan-4  C10  0.020
 F0S  plan-4  C9   0.020
 F0S  plan-4  O2   0.020
 F0S  plan-4  N    0.020
 F0S  plan-4  C8   0.020
 F0S  plan-4  H16  0.020
 F0S  plan-5  O4   0.020
 F0S  plan-5  C21  0.020
 F0S  plan-5  N3   0.020
 F0S  plan-5  C22  0.020
 F0S  plan-5  C20  0.020
 F0S  plan-5  H1   0.020
 F0S  plan-6  C18  0.020
 F0S  plan-6  N2   0.020
 F0S  plan-6  C17  0.020
 F0S  plan-6  O3   0.020
 F0S  plan-6  N1   0.020
 F0S  plan-6  C16  0.020
 F0S  plan-6  H11  0.020
 F0S  plan-6  H7   0.020

