# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 23:19:38 2021
#   Inital geometry file: a 164 line input string
#   Ligand name: N-{(1S)-5-[(2-fluoro-6-hydroxybenzene-1-carbonyl)amino]-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(F)c1C(=O)NCCCC[C@H](NC(=O)c2scnc2)c3[nH]c(cn3)c4ccc5ccccc5c4
#
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
 WBA  WBA  N-{(1S)-5-[(2-fluoro-6-hydroxybenzene-1-carbonyl)amino]-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide  ligand  65  39  .  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_WBA
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
 WBA  C25  C  CR16  0  -0.355  63.9055  28.9780   0.6312
 WBA  C14  C  CR16  0  -0.317  75.7985  35.9160   6.4293
 WBA  C10  C  CR16  0  -0.328  74.6331  37.9414   2.9267
 WBA  C15  C  C     0   0.573  76.8126  32.6826  -0.5092
 WBA  C22  C  C     0   0.664  67.1628  30.8293   0.1045
 WBA  C21  C  CH2   0  -0.238  69.4283  31.6984  -0.1211
 WBA  C20  C  CH2   0  -0.483  70.8329  31.2743   0.2739
 WBA  C2   C  CR5   0   0.467  74.2603  34.1612   0.2309
 WBA  C1   C  CH1   0  -0.146  74.3771  32.7764  -0.3261
 WBA  C3   C  CR15  0  -0.265  73.7712  36.2126   0.5323
 WBA  C8   C  CR66  0   0.096  75.3159  37.9957   5.2475
 WBA  C11  C  CR16  0  -0.307  75.6240  38.7034   6.4307
 WBA  C4   C  CR5   0   0.314  74.4001  35.8102   1.6849
 WBA  C9   C  CR16  0  -0.293  74.9190  38.6498   4.0560
 WBA  C13  C  CR16  0  -0.256  76.0906  36.6268   7.5619
 WBA  C17  C  CR15  0  -0.006  78.2739  30.8192   0.5561
 WBA  C23  C  CR6   0  -0.426  66.2173  29.7604   0.5254
 WBA  C26  C  CR16  0  -0.224  64.3183  27.8229   1.2586
 WBA  C28  C  CR6   0   0.573  66.5645  28.5669   1.1655
 WBA  C27  C  CR16  0  -0.427  65.6630  27.5999   1.5368
 WBA  C24  C  CR6   0   0.384  64.8373  29.9524   0.2617
 WBA  O2   O  O     0  -0.551  66.7154  31.8599  -0.4300
 WBA  F    F  F     0  -0.315  67.8583  28.3265   1.4469
 WBA  O1   O  OH1   0  -0.630  64.3824  31.0445  -0.3359
 WBA  N4   N  NH1   0  -0.672  68.4708  30.6888   0.2920
 WBA  C19  C  CH2   0  -0.427  71.8768  32.2860  -0.1793
 WBA  C    C  CH2   0  -0.469  73.2819  31.8477   0.2059
 WBA  N2   N  NH1   0  -0.685  75.6670  32.1955  -0.0042
 WBA  O    O  O     0  -0.472  76.8589  33.6653  -1.2336
 WBA  C16  C  CR5   0  -0.361  78.0499  31.9692  -0.1437
 WBA  S    S  S2    0   0.274  79.5505  32.6190  -0.6678
 WBA  C18  C  CR15  0  -0.198  80.3488  31.3123   0.0910
 WBA  N3   N  N     0  -0.356  79.5757  30.4549   0.6852
 WBA  N1   N  NR15  0  -0.672  74.6932  34.4885   1.4649
 WBA  N    N  N     0  -0.442  73.6921  35.1831  -0.3575
 WBA  C5   C  CR6   0   0.076  74.7196  36.5232   2.9105
 WBA  C12  C  CR16  0  -0.260  76.0036  38.0347   7.5638
 WBA  C7   C  CR66  0   0.147  75.4061  36.5805   5.2431
 WBA  C6   C  CR16  0  -0.395  75.0985  35.8709   4.0609
 WBA  H1   H  HCR6  0   0.273  62.8588  29.1493   0.4177
 WBA  H2   H  HCR6  0   0.255  75.8664  34.8348   6.4292
 WBA  H3   H  HCR6  0   0.255  74.3460  38.4686   2.0259
 WBA  H4   H  HCH2  0   0.242  69.1795  32.6555   0.3434
 WBA  H5   H  HCH2  0   0.240  69.3713  31.8430  -1.2034
 WBA  H6   H  HCH2  0   0.237  71.0563  30.2973  -0.1665
 WBA  H7   H  HCH2  0   0.238  70.8870  31.1515   1.3601
 WBA  H8   H  HCH1  0   0.280  74.2687  32.8577  -1.4115
 WBA  H9   H  HCR5  0   0.260  73.3682  37.1878   0.3055
 WBA  H10  H  HCR6  0   0.256  75.5564  39.7847   6.4294
 WBA  H11  H  HCR6  0   0.258  74.8503  39.7308   4.0467
 WBA  H12  H  HCR6  0   0.260  76.3922  36.1095   8.4633
 WBA  H14  H  HCR6  0   0.278  63.5872  27.0772   1.5408
 WBA  H15  H  HCR6  0   0.284  66.0008  26.6989   2.0293
 WBA  H16  H  HOH1  0   0.479  65.1795  31.6197  -0.5142
 WBA  H17  H  HNH1  0   0.416  68.8309  29.8471   0.7060
 WBA  H18  H  HCH2  0   0.238  71.6513  33.2631   0.2555
 WBA  H19  H  HCH2  0   0.230  71.8185  32.4094  -1.2651
 WBA  H20  H  HCH2  0   0.254  73.4692  30.8472  -0.1948
 WBA  H21  H  HCH2  0   0.241  73.3656  31.7728   1.2950
 WBA  H22  H  HNH1  0   0.418  75.6808  31.3779   0.5852
 WBA  H23  H  HCR5  0   0.313  81.4266  31.2292   0.0623
 WBA  H24  H  HNR5  0   0.417  75.2059  33.8805   2.0847
 WBA  H26  H  HCR6  0   0.259  76.2397  38.5840   8.4657
 WBA  H27  H  HCR6  0   0.243  75.1564  34.7890   4.0965
 WBA  H13  H  HCR5  0   0.284  77.5079  30.1944   0.9956

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
 WBA  O    C15  double    1.222  0.020  1.222
 WBA  S    C18  aromatic  1.709  0.020  1.709
 WBA  S    C16  aromatic  1.717  0.020  1.717
 WBA  O1   C24  single    1.325  0.020  1.325
 WBA  C15  C16  single    1.474  0.020  1.474
 WBA  C15  N2   single    1.343  0.020  1.343
 WBA  C18  N3   aromatic  1.298  0.020  1.298
 WBA  C16  C17  aromatic  1.365  0.020  1.365
 WBA  O2   C22  double    1.244  0.020  1.244
 WBA  C1   N2   single    1.451  0.020  1.451
 WBA  C1   C    single    1.531  0.020  1.531
 WBA  C1   C2   single    1.497  0.020  1.497
 WBA  C19  C    single    1.521  0.020  1.521
 WBA  C19  C20  single    1.523  0.020  1.523
 WBA  N    C2   aromatic  1.309  0.020  1.309
 WBA  N    C3   aromatic  1.363  0.020  1.363
 WBA  C24  C25  aromatic  1.398  0.020  1.398
 WBA  C24  C23  aromatic  1.418  0.020  1.418
 WBA  C21  C20  single    1.519  0.020  1.519
 WBA  C21  N4   single    1.452  0.020  1.452
 WBA  C22  N4   single    1.329  0.020  1.329
 WBA  C22  C23  single    1.488  0.020  1.488
 WBA  N3   C17  aromatic  1.358  0.020  1.358
 WBA  C25  C26  aromatic  1.378  0.020  1.378
 WBA  C2   N1   aromatic  1.348  0.020  1.348
 WBA  C23  C28  aromatic  1.398  0.020  1.398
 WBA  C3   C4   aromatic  1.373  0.020  1.373
 WBA  N1   C4   aromatic  1.372  0.020  1.372
 WBA  C26  C27  aromatic  1.391  0.020  1.391
 WBA  C4   C5   single    1.453  0.020  1.453
 WBA  C28  C27  aromatic  1.373  0.020  1.373
 WBA  C28  F    single    1.346  0.020  1.346
 WBA  C5   C10  aromatic  1.421  0.020  1.421
 WBA  C5   C6   aromatic  1.376  0.020  1.376
 WBA  C10  C9   aromatic  1.363  0.020  1.363
 WBA  C6   C7   aromatic  1.413  0.020  1.413
 WBA  C9   C8   aromatic  1.416  0.020  1.416
 WBA  C7   C8   aromatic  1.418  0.020  1.418
 WBA  C7   C14  aromatic  1.415  0.020  1.415
 WBA  C8   C11  aromatic  1.413  0.020  1.413
 WBA  C14  C13  aromatic  1.369  0.020  1.369
 WBA  C11  C12  aromatic  1.369  0.020  1.369
 WBA  C13  C12  aromatic  1.411  0.020  1.411
 WBA  C25  H1   single    0.930  0.020  1.080
 WBA  C14  H2   single    0.930  0.020  1.080
 WBA  C10  H3   single    0.930  0.020  1.080
 WBA  C21  H4   single    0.970  0.020  1.090
 WBA  C21  H5   single    0.970  0.020  1.090
 WBA  C20  H6   single    0.970  0.020  1.090
 WBA  C20  H7   single    0.970  0.020  1.090
 WBA  C1   H8   single    0.970  0.020  1.090
 WBA  C3   H9   single    0.930  0.020  1.080
 WBA  C11  H10  single    0.930  0.020  1.080
 WBA  C9   H11  single    0.930  0.020  1.080
 WBA  C13  H12  single    0.930  0.020  1.080
 WBA  C17  H13  single    0.930  0.020  1.080
 WBA  C26  H14  single    0.930  0.020  1.080
 WBA  C27  H15  single    0.930  0.020  1.080
 WBA  O1   H16  single    0.850  0.020  0.980
 WBA  N4   H17  single    0.860  0.020  1.020
 WBA  C19  H18  single    0.970  0.020  1.090
 WBA  C19  H19  single    0.970  0.020  1.090
 WBA  C    H20  single    0.970  0.020  1.090
 WBA  C    H21  single    0.970  0.020  1.090
 WBA  N2   H22  single    0.860  0.020  1.020
 WBA  C18  H23  single    0.930  0.020  1.080
 WBA  N1   H24  single    0.860  0.020  1.020
 WBA  C12  H26  single    0.930  0.020  1.080
 WBA  C6   H27  single    0.930  0.020  1.080

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
 WBA  H1   C25  C24  118.84  3.000
 WBA  H1   C25  C26  120.82  3.000
 WBA  C24  C25  C26  120.33  3.000
 WBA  H2   C14  C7   119.07  3.000
 WBA  H2   C14  C13  120.33  3.000
 WBA  C7   C14  C13  120.60  3.000
 WBA  H3   C10  C5   119.52  3.000
 WBA  H3   C10  C9   119.46  3.000
 WBA  C5   C10  C9   121.01  3.000
 WBA  C16  C15  O    120.29  3.000
 WBA  C16  C15  N2   116.56  3.000
 WBA  O    C15  N2   123.15  3.000
 WBA  N4   C22  O2   120.15  3.000
 WBA  N4   C22  C23  120.64  3.000
 WBA  O2   C22  C23  119.21  3.000
 WBA  H5   C21  H4   107.04  3.000
 WBA  H5   C21  N4   109.84  3.000
 WBA  H4   C21  N4   109.76  3.000
 WBA  H5   C21  C20  110.02  3.000
 WBA  H4   C21  C20  110.16  3.000
 WBA  N4   C21  C20  109.98  3.000
 WBA  H7   C20  H6   106.80  3.000
 WBA  H7   C20  C19  109.63  3.000
 WBA  H6   C20  C19  109.47  3.000
 WBA  H7   C20  C21  109.57  3.000
 WBA  H6   C20  C21  109.46  3.000
 WBA  C19  C20  C21  111.77  3.000
 WBA  N    C2   N1   111.18  3.000
 WBA  N1   C2   C1   122.69  3.000
 WBA  N    C2   C1   126.07  3.000
 WBA  H8   C1   N2   109.75  3.000
 WBA  H8   C1   C    108.60  3.000
 WBA  N2   C1   C    108.42  3.000
 WBA  H8   C1   C2   107.02  3.000
 WBA  C    C1   C2   112.08  3.000
 WBA  N2   C1   C2   110.93  3.000
 WBA  H9   C3   N    121.58  3.000
 WBA  H9   C3   C4   127.74  3.000
 WBA  N    C3   C4   110.68  3.000
 WBA  C7   C8   C9   118.44  3.000
 WBA  C7   C8   C11  119.25  3.000
 WBA  C9   C8   C11  122.31  3.000
 WBA  H10  C11  C12  120.38  3.000
 WBA  H10  C11  C8   119.04  3.000
 WBA  C12  C11  C8   120.59  3.000
 WBA  C5   C4   N1   124.13  3.000
 WBA  C5   C4   C3   131.65  3.000
 WBA  N1   C4   C3   104.22  3.000
 WBA  H11  C9   C8   119.08  3.000
 WBA  H11  C9   C10  119.87  3.000
 WBA  C8   C9   C10  121.05  3.000
 WBA  H12  C13  C12  119.55  3.000
 WBA  H12  C13  C14  120.04  3.000
 WBA  C12  C13  C14  120.41  3.000
 WBA  H13  C17  N3   119.02  3.000
 WBA  H13  C17  C16  125.37  3.000
 WBA  N3   C17  C16  115.61  3.000
 WBA  C24  C23  C28  116.26  3.000
 WBA  C28  C23  C22  125.80  3.000
 WBA  C24  C23  C22  117.94  3.000
 WBA  H14  C26  C27  119.38  3.000
 WBA  H14  C26  C25  119.62  3.000
 WBA  C27  C26  C25  121.00  3.000
 WBA  F    C28  C27  116.67  3.000
 WBA  F    C28  C23  119.14  3.000
 WBA  C27  C28  C23  124.19  3.000
 WBA  H15  C27  C28  120.33  3.000
 WBA  H15  C27  C26  121.79  3.000
 WBA  C28  C27  C26  117.88  3.000
 WBA  O1   C24  C23  121.97  3.000
 WBA  C23  C24  C25  120.34  3.000
 WBA  O1   C24  C25  117.69  3.000
 WBA  H16  O1   C24  106.32  3.000
 WBA  H17  N4   C21  117.62  3.000
 WBA  H17  N4   C22  119.97  3.000
 WBA  C21  N4   C22  122.39  3.000
 WBA  H19  C19  H18  106.43  3.000
 WBA  H19  C19  C    109.44  3.000
 WBA  H18  C19  C    110.32  3.000
 WBA  H19  C19  C20  109.49  3.000
 WBA  H18  C19  C20  109.52  3.000
 WBA  C    C19  C20  111.50  3.000
 WBA  H21  C    H20  106.78  3.000
 WBA  H21  C    C19  110.00  3.000
 WBA  H20  C    C19  109.19  3.000
 WBA  H21  C    C1   109.42  3.000
 WBA  H20  C    C1   107.76  3.000
 WBA  C19  C    C1   113.44  3.000
 WBA  H22  N2   C1   117.82  3.000
 WBA  H22  N2   C15  120.15  3.000
 WBA  C1   N2   C15  121.98  3.000
 WBA  S    C16  C17  109.39  3.000
 WBA  C17  C16  C15  132.27  3.000
 WBA  S    C16  C15  118.34  3.000
 WBA  C18  S    C16   89.05  3.000
 WBA  H23  C18  N3   123.70  3.000
 WBA  H23  C18  S    120.84  3.000
 WBA  N3   C18  S    115.46  3.000
 WBA  C18  N3   C17  110.49  3.000
 WBA  H24  N1   C4   126.24  3.000
 WBA  H24  N1   C2   125.42  3.000
 WBA  C4   N1   C2   108.19  3.000
 WBA  C3   N    C2   105.73  3.000
 WBA  C6   C5   C4   122.22  3.000
 WBA  C6   C5   C10  118.72  3.000
 WBA  C4   C5   C10  119.07  3.000
 WBA  H26  C12  C13  119.62  3.000
 WBA  H26  C12  C11  120.15  3.000
 WBA  C13  C12  C11  120.23  3.000
 WBA  C6   C7   C8   119.34  3.000
 WBA  C8   C7   C14  118.92  3.000
 WBA  C6   C7   C14  121.74  3.000
 WBA  H27  C6   C7   117.53  3.000
 WBA  H27  C6   C5   121.02  3.000
 WBA  C7   C6   C5   121.44  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
 WBA  CONST_01  C28  C23  C24  C25     0.00   0.0  0
 WBA  CONST_02  C28  C27  C26  C25     0.00   0.0  0
 WBA  CONST_03  C5   C6   C7   C14   180.00   0.0  0
 WBA  CONST_04  C9   C8   C7   C14   180.00   0.0  0
 WBA  CONST_05  C11  C8   C7   C14     0.00   0.0  0
 WBA  CONST_06  C11  C12  C13  C14     0.00   0.0  0
 WBA  CONST_07  C3   C4   C5   C10     0.00   0.0  0
 WBA  CONST_08  N1   C4   C5   C10   180.00   0.0  0
 WBA  CONST_09  C7   C6   C5   C10     0.00   0.0  0
 WBA  CONST_10  C7   C8   C9   C10     0.00   0.0  0
 WBA  CONST_11  C11  C8   C9   C10   180.00   0.0  0
 WBA  CONST_12  C4   C3   N    C2      0.00   0.0  0
 WBA  CONST_13  C3   C4   N1   C2      0.00   0.0  0
 WBA  CONST_14  C5   C4   N1   C2    180.00   0.0  0
 WBA  CONST_15  N1   C2   N    C3      0.00   0.0  0
 WBA  CONST_16  C6   C5   C4   C3    180.00   0.0  0
 WBA  CONST_17  C5   C10  C9   C8      0.00   0.0  0
 WBA  CONST_18  C5   C6   C7   C8      0.00   0.0  0
 WBA  CONST_19  C13  C14  C7   C8      0.00   0.0  0
 WBA  CONST_20  C13  C12  C11  C8      0.00   0.0  0
 WBA  CONST_21  C6   C7   C8   C11   180.00   0.0  0
 WBA  CONST_22  N    C2   N1   C4      0.00   0.0  0
 WBA  CONST_23  C9   C10  C5   C4    180.00   0.0  0
 WBA  CONST_24  C7   C6   C5   C4    180.00   0.0  0
 WBA  CONST_25  C6   C5   C10  C9      0.00   0.0  0
 WBA  CONST_26  C6   C7   C8   C9      0.00   0.0  0
 WBA  CONST_27  C12  C11  C8   C9    180.00   0.0  0
 WBA  CONST_28  C6   C7   C14  C13   180.00   0.0  0
 WBA  CONST_29  C18  S    C16  C17     0.00   0.0  0
 WBA  CONST_30  S    C18  N3   C17     0.00   0.0  0
 WBA  CONST_31  C26  C25  C24  C23     0.00   0.0  0
 WBA  CONST_32  C26  C27  C28  C23     0.00   0.0  0
 WBA  CONST_33  C24  C25  C26  C27     0.00   0.0  0
 WBA  CONST_34  C24  C23  C28  C27     0.00   0.0  0
 WBA  CONST_35  N3   C18  S    C16     0.00   0.0  0
 WBA  CONST_36  C18  N3   C17  C16     0.00   0.0  0
 WBA  CONST_37  N3   C17  C16  S       0.00   0.0  0
 WBA  CONST_38  N    C3   C4   N1      0.00   0.0  0
 WBA  CONST_39  C6   C5   C4   N1      0.00   0.0  0
 WBA  CONST_40  C5   C4   C3   N     180.00   0.0  0
 WBA  CONST_41  C7   C8   C11  C12     0.00   0.0  0
 WBA  CONST_42  C7   C14  C13  C12     0.00   0.0  0
 WBA  CONST_43  C22  C23  C24  C25   180.00   0.0  0
 WBA  CONST_44  C18  S    C16  C15   180.00   0.0  0
 WBA  CONST_45  N3   C17  C16  C15   180.00   0.0  0
 WBA  CONST_46  C27  C28  C23  C22   180.00   0.0  0
 WBA  CONST_47  C3   N    C2   C1    180.00   0.0  0
 WBA  CONST_48  C4   N1   C2   C1    180.00   0.0  0
 WBA  CONST_49  O1   C24  C25  C26   180.00   0.0  0
 WBA  CONST_50  F    C28  C27  C26   180.00   0.0  0
 WBA  CONST_51  O1   C24  C23  C28   180.00   0.0  0
 WBA  CONST_52  F    C28  C23  C24   180.00   0.0  0
 WBA  CONST_53  H15  C27  C26  C25   180.00   0.0  0
 WBA  CONST_54  H27  C6   C7   C14     0.00   0.0  0
 WBA  CONST_55  H26  C12  C13  C14   180.00   0.0  0
 WBA  CONST_56  H9   C3   N    C2    180.00   0.0  0
 WBA  CONST_57  H24  N1   C4   C3    180.00   0.0  0
 WBA  CONST_58  H3   C10  C9   C8    180.00   0.0  0
 WBA  CONST_59  H2   C14  C7   C8    180.00   0.0  0
 WBA  CONST_60  H11  C9   C8   C11     0.00   0.0  0
 WBA  CONST_61  H12  C13  C12  C11   180.00   0.0  0
 WBA  CONST_62  H10  C11  C8   C9      0.00   0.0  0
 WBA  CONST_63  H23  C18  N3   C17   180.00   0.0  0
 WBA  CONST_64  H1   C25  C24  C23   180.00   0.0  0
 WBA  CONST_65  H14  C26  C27  C28   180.00   0.0  0
 WBA  CONST_66  H13  C17  C16  S     180.00   0.0  0
 WBA  CONST_67  C23  C22  N4   C21   180.00   0.0  0
 WBA  CONST_68  C16  C15  N2   C1    180.00   0.0  0
 WBA  CONST_69  H17  N4   C22  C23     0.00   0.0  0
 WBA  CONST_70  H22  N2   C15  C16     0.00   0.0  0
 WBA  CONST_71  O2   C22  N4   C21     0.00   0.0  0
 WBA  CONST_72  O    C15  N2   C1      0.00   0.0  0
 WBA  Var_01    O    C15  C16  C17  -174.85  30.0  2
 WBA  Var_02    O2   C22  C23  C28  -178.31  30.0  2
 WBA  Var_03    C20  C21  N4   C22   177.91  30.0  1
 WBA  Var_04    C    C19  C20  C21  -179.38  30.0  1
 WBA  Var_05    C1   C    C19  C20   175.37  30.0  3
 WBA  Var_06    C19  C20  C21  N4    178.23  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
 WBA  chir_01  C1  N2  C  C2  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
 WBA  plan-1  C15  0.020
 WBA  plan-1  C17  0.020
 WBA  plan-1  C16  0.020
 WBA  plan-1  S    0.020
 WBA  plan-1  C18  0.020
 WBA  plan-1  N3   0.020
 WBA  plan-1  H23  0.020
 WBA  plan-1  H13  0.020
 WBA  plan-2  C2   0.020
 WBA  plan-2  C1   0.020
 WBA  plan-2  C3   0.020
 WBA  plan-2  C4   0.020
 WBA  plan-2  N1   0.020
 WBA  plan-2  N    0.020
 WBA  plan-2  C5   0.020
 WBA  plan-2  H9   0.020
 WBA  plan-2  H24  0.020
 WBA  plan-3  C25  0.020
 WBA  plan-3  C22  0.020
 WBA  plan-3  C23  0.020
 WBA  plan-3  C26  0.020
 WBA  plan-3  C28  0.020
 WBA  plan-3  C27  0.020
 WBA  plan-3  C24  0.020
 WBA  plan-3  F    0.020
 WBA  plan-3  O1   0.020
 WBA  plan-3  H1   0.020
 WBA  plan-3  H14  0.020
 WBA  plan-3  H15  0.020
 WBA  plan-4  C14  0.020
 WBA  plan-4  C10  0.020
 WBA  plan-4  C8   0.020
 WBA  plan-4  C11  0.020
 WBA  plan-4  C4   0.020
 WBA  plan-4  C9   0.020
 WBA  plan-4  C13  0.020
 WBA  plan-4  C5   0.020
 WBA  plan-4  C12  0.020
 WBA  plan-4  C7   0.020
 WBA  plan-4  C6   0.020
 WBA  plan-4  H2   0.020
 WBA  plan-4  H3   0.020
 WBA  plan-4  H10  0.020
 WBA  plan-4  H11  0.020
 WBA  plan-4  H12  0.020
 WBA  plan-4  H26  0.020
 WBA  plan-4  H27  0.020
 WBA  plan-5  C15  0.020
 WBA  plan-5  C1   0.020
 WBA  plan-5  N2   0.020
 WBA  plan-5  O    0.020
 WBA  plan-5  C16  0.020
 WBA  plan-5  H22  0.020
 WBA  plan-6  C22  0.020
 WBA  plan-6  C21  0.020
 WBA  plan-6  C23  0.020
 WBA  plan-6  O2   0.020
 WBA  plan-6  N4   0.020
 WBA  plan-6  H17  0.020

