# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 15:05:28 2021
#   Inital geometry file: a 170 line input string
#   Ligand name: N-{(1S)-5-{[2-(methylsulfanyl)benzene-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: CSc1ccccc1C(=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
 WB4  WB4  N-{(1S)-5-{[2-(methylsulfanyl)benzene-1-carbonyl]amino}-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide  ligand  68  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 OK
;

data_comp_WB4
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
 WB4  C1   C  CH1   0  -0.147  46.0333  12.1557  -37.6737
 WB4  N2   N  NH1   0  -0.685  46.9690  11.6306  -36.6970
 WB4  C3   C  CR15  0  -0.266  43.6065   9.9206  -39.0980
 WB4  C4   C  CR5   0   0.318  44.7070   9.0995  -39.1387
 WB4  C11  C  CR16  0  -0.307  45.2527   3.7673  -41.0555
 WB4  C13  C  CR16  0  -0.256  47.6466   3.9475  -40.8400
 WB4  C14  C  CR16  0  -0.316  47.5329   5.2297  -40.3749
 WB4  C15  C  C     0   0.574  46.5576  11.1027  -35.5325
 WB4  C16  C  CR5   0  -0.360  47.6084  10.6380  -34.6092
 WB4  C17  C  CR15  0  -0.007  48.9709  10.6521  -34.6850
 WB4  C24  C  CR6   0  -0.161  49.0629  17.0537  -44.2987
 WB4  C26  C  CR16  0  -0.245  49.4100  17.8318  -46.5628
 WB4  C27  C  CR16  0  -0.245  48.3408  17.0614  -46.9938
 WB4  C28  C  CR16  0  -0.265  47.6428  16.2860  -46.0823
 WB4  C22  C  C     0   0.467  47.1098  15.4138  -43.8551
 WB4  C23  C  CR6   0   0.025  47.9693  16.2890  -44.7272
 WB4  C25  C  CR16  0  -0.231  49.7751  17.8119  -45.2256
 WB4  C29  C  CH3   0  -0.764  50.1598  15.4575  -42.2901
 WB4  N4   N  NH1   0  -0.617  46.6738  15.9514  -42.7086
 WB4  C21  C  CH2   0  -0.287  45.9059  15.2098  -41.7315
 WB4  C20  C  CH2   0  -0.437  46.7777  14.4121  -40.7679
 WB4  C19  C  CH2   0  -0.427  45.9465  13.6444  -39.7483
 WB4  C    C  CH2   0  -0.469  46.8252  12.9101  -38.7465
 WB4  O    O  O     0  -0.472  45.3793  10.9980  -35.2264
 WB4  S    S  S2    0   0.274  47.1274   9.9309  -33.1204
 WB4  C18  C  CR15  0  -0.199  48.7753   9.7125  -32.7244
 WB4  N3   N  N     0  -0.356  49.6235  10.1271  -33.6159
 WB4  C2   C  CR5   0   0.467  45.1989  11.0571  -38.2557
 WB4  N1   N  NR15  0  -0.674  45.7133   9.8595  -38.5993
 WB4  N    N  N     0  -0.442  43.9249  11.1267  -38.5490
 WB4  C5   C  CR6   0   0.078  44.8781   7.7395  -39.6220
 WB4  C10  C  CR16  0  -0.330  43.7270   6.9821  -39.9703
 WB4  C9   C  CR16  0  -0.292  43.8391   5.7052  -40.4345
 WB4  C8   C  CR66  0   0.096  45.1059   5.0895  -40.5801
 WB4  C12  C  CR16  0  -0.261  46.4959   3.2075  -41.1839
 WB4  C7   C  CR66  0   0.149  46.2613   5.8341  -40.2324
 WB4  C6   C  CR16  0  -0.395  46.1169   7.1574  -39.7594
 WB4  H1   H  HCH1  0   0.279  45.3491  12.8557  -37.1858
 WB4  H2   H  HNH1  0   0.418  47.9530  11.7122  -36.8986
 WB4  H3   H  HCR5  0   0.261  42.6059   9.7013  -39.4384
 WB4  H4   H  HCR6  0   0.256  44.3660   3.2019  -41.3163
 WB4  H5   H  HCR6  0   0.259  48.6238   3.4954  -40.9476
 WB4  H6   H  HCR6  0   0.254  48.4181   5.7962  -40.1117
 WB4  H7   H  HCR5  0   0.285  49.5477  11.0423  -35.5129
 WB4  H8   H  HCR6  0   0.268  49.9698  18.4367  -47.2635
 WB4  H9   H  HCR6  0   0.267  48.0521  17.0581  -48.0363
 WB4  H10  H  HCR6  0   0.266  46.8132  15.6811  -46.4239
 WB4  H11  H  HCR6  0   0.273  50.6312  18.3835  -44.8921
 WB4  H12  H  HCH3  0   0.284  50.5776  15.4547  -41.2847
 WB4  H13  H  HCH3  0   0.269  49.3377  14.7472  -42.3222
 WB4  H14  H  HCH3  0   0.278  50.9331  15.1656  -42.9967
 WB4  H15  H  HNH1  0   0.401  47.0522  16.8412  -42.4230
 WB4  H16  H  HCH2  0   0.251  45.2997  15.9282  -41.1781
 WB4  H17  H  HCH2  0   0.243  45.2166  14.5467  -42.2549
 WB4  H18  H  HCH2  0   0.228  47.3963  13.7107  -41.3356
 WB4  H19  H  HCH2  0   0.226  47.4624  15.0936  -40.2535
 WB4  H20  H  HCH2  0   0.226  45.2871  14.3353  -39.2131
 WB4  H21  H  HCH2  0   0.237  45.2948  12.9394  -40.2715
 WB4  H22  H  HCH2  0   0.240  47.4877  12.2122  -39.2696
 WB4  H23  H  HCH2  0   0.254  47.4685  13.6338  -38.2371
 WB4  H24  H  HCR5  0   0.313  49.0648   9.2569  -31.7875
 WB4  H25  H  HNR5  0   0.417  46.6640   9.5660  -38.4364
 WB4  H27  H  HCR6  0   0.255  42.7444   7.4208  -39.8556
 WB4  H28  H  HCR6  0   0.258  42.9481   5.1452  -40.6914
 WB4  H29  H  HCR6  0   0.259  46.6014   2.1945  -41.5497
 WB4  H30  H  HCR6  0   0.242  47.0227   7.7022  -39.5191
 WB4  S1   S  S2    0  -0.018  49.6083  17.1526  -42.6092
 WB4  O1   O  O     0  -0.484  46.7880  14.2974  -44.2397

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
 WB4  C25  C26  aromatic  1.386  0.020  1.386
 WB4  C25  C24  aromatic  1.393  0.020  1.393
 WB4  C26  C27  aromatic  1.386  0.020  1.386
 WB4  S1   C24  single    1.778  0.020  1.778
 WB4  S1   C29  single    1.811  0.020  1.811
 WB4  C24  C23  aromatic  1.402  0.020  1.402
 WB4  C27  C28  aromatic  1.385  0.020  1.385
 WB4  C23  C28  aromatic  1.394  0.020  1.394
 WB4  C23  C22  single    1.505  0.020  1.505
 WB4  C22  O1   double    1.224  0.020  1.224
 WB4  C22  N4   single    1.339  0.020  1.339
 WB4  N4   C21  single    1.447  0.020  1.447
 WB4  C11  C12  aromatic  1.369  0.020  1.369
 WB4  C11  C8   aromatic  1.413  0.020  1.413
 WB4  C12  C13  aromatic  1.411  0.020  1.411
 WB4  C21  C20  single    1.525  0.020  1.525
 WB4  C9   C8   aromatic  1.416  0.020  1.416
 WB4  C9   C10  aromatic  1.363  0.020  1.363
 WB4  C8   C7   aromatic  1.418  0.020  1.418
 WB4  C13  C14  aromatic  1.369  0.020  1.369
 WB4  C10  C5   aromatic  1.421  0.020  1.421
 WB4  C7   C14  aromatic  1.415  0.020  1.415
 WB4  C7   C6   aromatic  1.413  0.020  1.413
 WB4  C20  C19  single    1.523  0.020  1.523
 WB4  C5   C6   aromatic  1.376  0.020  1.376
 WB4  C5   C4   single    1.453  0.020  1.453
 WB4  C3   C4   aromatic  1.374  0.020  1.374
 WB4  C3   N    aromatic  1.363  0.020  1.363
 WB4  C4   N1   aromatic  1.372  0.020  1.372
 WB4  C19  C    single    1.522  0.020  1.522
 WB4  N    C2   aromatic  1.309  0.020  1.309
 WB4  N1   C2   aromatic  1.348  0.020  1.348
 WB4  C2   C1   single    1.497  0.020  1.497
 WB4  C    C1   single    1.532  0.020  1.532
 WB4  C1   N2   single    1.451  0.020  1.451
 WB4  N2   C15  single    1.343  0.020  1.343
 WB4  C15  O    double    1.222  0.020  1.222
 WB4  C15  C16  single    1.474  0.020  1.474
 WB4  C16  C17  aromatic  1.365  0.020  1.365
 WB4  C16  S    aromatic  1.717  0.020  1.717
 WB4  C17  N3   aromatic  1.358  0.020  1.358
 WB4  N3   C18  aromatic  1.299  0.020  1.299
 WB4  S    C18  aromatic  1.709  0.020  1.709
 WB4  C1   H1   single    0.970  0.020  1.090
 WB4  N2   H2   single    0.860  0.020  1.020
 WB4  C3   H3   single    0.930  0.020  1.080
 WB4  C11  H4   single    0.930  0.020  1.080
 WB4  C13  H5   single    0.930  0.020  1.080
 WB4  C14  H6   single    0.930  0.020  1.080
 WB4  C17  H7   single    0.930  0.020  1.080
 WB4  C26  H8   single    0.930  0.020  1.080
 WB4  C27  H9   single    0.930  0.020  1.080
 WB4  C28  H10  single    0.930  0.020  1.080
 WB4  C25  H11  single    0.930  0.020  1.080
 WB4  C29  H12  single    0.970  0.020  1.090
 WB4  C29  H13  single    0.970  0.020  1.090
 WB4  C29  H14  single    0.970  0.020  1.090
 WB4  N4   H15  single    0.860  0.020  1.020
 WB4  C21  H16  single    0.970  0.020  1.090
 WB4  C21  H17  single    0.970  0.020  1.090
 WB4  C20  H18  single    0.970  0.020  1.090
 WB4  C20  H19  single    0.970  0.020  1.090
 WB4  C19  H20  single    0.970  0.020  1.090
 WB4  C19  H21  single    0.970  0.020  1.090
 WB4  C    H22  single    0.970  0.020  1.090
 WB4  C    H23  single    0.970  0.020  1.090
 WB4  C18  H24  single    0.930  0.020  1.080
 WB4  N1   H25  single    0.860  0.020  1.020
 WB4  C10  H27  single    0.930  0.020  1.080
 WB4  C9   H28  single    0.930  0.020  1.080
 WB4  C12  H29  single    0.930  0.020  1.080
 WB4  C6   H30  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
 WB4  H1   C1   C2   107.12  3.000
 WB4  H1   C1   C    108.70  3.000
 WB4  C2   C1   C    112.16  3.000
 WB4  H1   C1   N2   109.56  3.000
 WB4  C    C1   N2   108.43  3.000
 WB4  C2   C1   N2   110.82  3.000
 WB4  H2   N2   C15  120.29  3.000
 WB4  H2   N2   C1   117.75  3.000
 WB4  C15  N2   C1   121.89  3.000
 WB4  H3   C3   N    121.56  3.000
 WB4  H3   C3   C4   127.72  3.000
 WB4  N    C3   C4   110.72  3.000
 WB4  C5   C4   N1   124.26  3.000
 WB4  N1   C4   C3   104.17  3.000
 WB4  C5   C4   C3   131.57  3.000
 WB4  H4   C11  C12  120.46  3.000
 WB4  H4   C11  C8   118.97  3.000
 WB4  C12  C11  C8   120.57  3.000
 WB4  H5   C13  C12  119.55  3.000
 WB4  H5   C13  C14  120.01  3.000
 WB4  C12  C13  C14  120.43  3.000
 WB4  H6   C14  C7   119.11  3.000
 WB4  H6   C14  C13  120.30  3.000
 WB4  C7   C14  C13  120.60  3.000
 WB4  O    C15  C16  120.23  3.000
 WB4  C16  C15  N2   116.66  3.000
 WB4  O    C15  N2   123.11  3.000
 WB4  S    C16  C17  109.40  3.000
 WB4  S    C16  C15  118.25  3.000
 WB4  C17  C16  C15  132.35  3.000
 WB4  H7   C17  N3   119.05  3.000
 WB4  H7   C17  C16  125.35  3.000
 WB4  N3   C17  C16  115.60  3.000
 WB4  S1   C24  C25  116.43  3.000
 WB4  S1   C24  C23  124.06  3.000
 WB4  C25  C24  C23  119.50  3.000
 WB4  H8   C26  C25  119.77  3.000
 WB4  H8   C26  C27  120.56  3.000
 WB4  C25  C26  C27  119.67  3.000
 WB4  H9   C27  C28  119.86  3.000
 WB4  H9   C27  C26  120.47  3.000
 WB4  C28  C27  C26  119.67  3.000
 WB4  H10  C28  C23  119.18  3.000
 WB4  H10  C28  C27  119.44  3.000
 WB4  C23  C28  C27  121.36  3.000
 WB4  N4   C22  C23  116.65  3.000
 WB4  N4   C22  O1   123.33  3.000
 WB4  C23  C22  O1   119.91  3.000
 WB4  C22  C23  C28  115.36  3.000
 WB4  C22  C23  C24  125.86  3.000
 WB4  C28  C23  C24  118.76  3.000
 WB4  H11  C25  C26  119.87  3.000
 WB4  H11  C25  C24  119.13  3.000
 WB4  C26  C25  C24  120.99  3.000
 WB4  H14  C29  H13  110.08  3.000
 WB4  H14  C29  H12  109.06  3.000
 WB4  H13  C29  H12  108.41  3.000
 WB4  H14  C29  S1   110.69  3.000
 WB4  H13  C29  S1   112.10  3.000
 WB4  H12  C29  S1   106.38  3.000
 WB4  H15  N4   C21  117.39  3.000
 WB4  H15  N4   C22  118.33  3.000
 WB4  C21  N4   C22  123.03  3.000
 WB4  H17  C21  H16  107.02  3.000
 WB4  H17  C21  C20  110.29  3.000
 WB4  H16  C21  C20  109.98  3.000
 WB4  H17  C21  N4   108.84  3.000
 WB4  H16  C21  N4   107.45  3.000
 WB4  C20  C21  N4   113.05  3.000
 WB4  H19  C20  H18  106.82  3.000
 WB4  H19  C20  C19  109.92  3.000
 WB4  H18  C20  C19  109.44  3.000
 WB4  H19  C20  C21  109.20  3.000
 WB4  H18  C20  C21  109.31  3.000
 WB4  C19  C20  C21  112.01  3.000
 WB4  H21  C19  H20  106.37  3.000
 WB4  H21  C19  C    110.37  3.000
 WB4  H20  C19  C    109.30  3.000
 WB4  H21  C19  C20  109.26  3.000
 WB4  H20  C19  C20  109.74  3.000
 WB4  C    C19  C20  111.64  3.000
 WB4  H23  C    H22  106.75  3.000
 WB4  H23  C    C19  109.08  3.000
 WB4  H22  C    C19  110.02  3.000
 WB4  H23  C    C1   107.68  3.000
 WB4  H22  C    C1   109.47  3.000
 WB4  C19  C    C1   113.59  3.000
 WB4  C18  S    C16   89.05  3.000
 WB4  H24  C18  N3   123.68  3.000
 WB4  H24  C18  S    120.85  3.000
 WB4  N3   C18  S    115.47  3.000
 WB4  C18  N3   C17  110.49  3.000
 WB4  N    C2   N1   111.19  3.000
 WB4  N1   C2   C1   122.57  3.000
 WB4  N    C2   C1   126.18  3.000
 WB4  H25  N1   C2   125.26  3.000
 WB4  H25  N1   C4   126.45  3.000
 WB4  C2   N1   C4   108.21  3.000
 WB4  C2   N    C3   105.70  3.000
 WB4  C6   C5   C10  118.65  3.000
 WB4  C6   C5   C4   122.35  3.000
 WB4  C10  C5   C4   119.00  3.000
 WB4  H27  C10  C9   119.37  3.000
 WB4  H27  C10  C5   119.56  3.000
 WB4  C9   C10  C5   121.06  3.000
 WB4  H28  C9   C8   119.12  3.000
 WB4  H28  C9   C10  119.83  3.000
 WB4  C8   C9   C10  121.05  3.000
 WB4  C7   C8   C9   118.39  3.000
 WB4  C7   C8   C11  119.29  3.000
 WB4  C9   C8   C11  122.31  3.000
 WB4  H29  C12  C13  119.60  3.000
 WB4  H29  C12  C11  120.19  3.000
 WB4  C13  C12  C11  120.21  3.000
 WB4  C6   C7   C8   119.39  3.000
 WB4  C6   C7   C14  121.71  3.000
 WB4  C8   C7   C14  118.90  3.000
 WB4  H30  C6   C7   117.36  3.000
 WB4  H30  C6   C5   121.18  3.000
 WB4  C7   C6   C5   121.45  3.000
 WB4  C29  S1   C24  102.05  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
 WB4  CONST_01  C10  C5   C4   C3      0.00   0.0  0
 WB4  CONST_02  C6   C5   C4   C3    180.00   0.0  0
 WB4  CONST_03  C2   N1   C4   C3      0.00   0.0  0
 WB4  CONST_04  N1   C2   N    C3      0.00   0.0  0
 WB4  CONST_05  C9   C10  C5   C4    180.00   0.0  0
 WB4  CONST_06  C7   C6   C5   C4    180.00   0.0  0
 WB4  CONST_07  C2   N    C3   C4      0.00   0.0  0
 WB4  CONST_08  N    C2   N1   C4      0.00   0.0  0
 WB4  CONST_09  C14  C13  C12  C11     0.00   0.0  0
 WB4  CONST_10  C10  C9   C8   C11   180.00   0.0  0
 WB4  CONST_11  C14  C7   C8   C11     0.00   0.0  0
 WB4  CONST_12  C6   C7   C8   C11   180.00   0.0  0
 WB4  CONST_13  C8   C11  C12  C13     0.00   0.0  0
 WB4  CONST_14  C8   C7   C14  C13     0.00   0.0  0
 WB4  CONST_15  C6   C7   C14  C13   180.00   0.0  0
 WB4  CONST_16  C9   C8   C7   C14   180.00   0.0  0
 WB4  CONST_17  C5   C6   C7   C14   180.00   0.0  0
 WB4  CONST_18  C18  N3   C17  C16     0.00   0.0  0
 WB4  CONST_19  N3   C18  S    C16     0.00   0.0  0
 WB4  CONST_20  C18  S    C16  C17     0.00   0.0  0
 WB4  CONST_21  S    C18  N3   C17     0.00   0.0  0
 WB4  CONST_22  C27  C26  C25  C24     0.00   0.0  0
 WB4  CONST_23  C27  C28  C23  C24     0.00   0.0  0
 WB4  CONST_24  C23  C24  C25  C26     0.00   0.0  0
 WB4  CONST_25  C23  C28  C27  C26     0.00   0.0  0
 WB4  CONST_26  C25  C26  C27  C28     0.00   0.0  0
 WB4  CONST_27  C25  C24  C23  C28     0.00   0.0  0
 WB4  CONST_28  N3   C17  C16  S       0.00   0.0  0
 WB4  CONST_29  C5   C4   N1   C2    180.00   0.0  0
 WB4  CONST_30  C10  C5   C4   N1    180.00   0.0  0
 WB4  CONST_31  C6   C5   C4   N1      0.00   0.0  0
 WB4  CONST_32  N    C3   C4   N1      0.00   0.0  0
 WB4  CONST_33  C5   C4   C3   N     180.00   0.0  0
 WB4  CONST_34  C8   C9   C10  C5      0.00   0.0  0
 WB4  CONST_35  C8   C7   C6   C5      0.00   0.0  0
 WB4  CONST_36  C7   C8   C9   C10     0.00   0.0  0
 WB4  CONST_37  C7   C6   C5   C10     0.00   0.0  0
 WB4  CONST_38  C12  C11  C8   C9    180.00   0.0  0
 WB4  CONST_39  C6   C7   C8   C9      0.00   0.0  0
 WB4  CONST_40  C6   C5   C10  C9      0.00   0.0  0
 WB4  CONST_41  C7   C8   C11  C12     0.00   0.0  0
 WB4  CONST_42  C7   C14  C13  C12     0.00   0.0  0
 WB4  CONST_43  C3   N    C2   C1    180.00   0.0  0
 WB4  CONST_44  C4   N1   C2   C1    180.00   0.0  0
 WB4  CONST_45  N3   C17  C16  C15   180.00   0.0  0
 WB4  CONST_46  C18  S    C16  C15   180.00   0.0  0
 WB4  CONST_47  S1   C24  C25  C26   180.00   0.0  0
 WB4  CONST_48  C22  C23  C28  C27   180.00   0.0  0
 WB4  CONST_49  S1   C24  C23  C28   180.00   0.0  0
 WB4  CONST_50  C25  C24  C23  C22   180.00   0.0  0
 WB4  CONST_51  H25  N1   C4   C3    180.00   0.0  0
 WB4  CONST_52  H27  C10  C5   C4      0.00   0.0  0
 WB4  CONST_53  H30  C6   C5   C4      0.00   0.0  0
 WB4  CONST_54  H5   C13  C12  C11   180.00   0.0  0
 WB4  CONST_55  H28  C9   C8   C11     0.00   0.0  0
 WB4  CONST_56  H4   C11  C12  C13   180.00   0.0  0
 WB4  CONST_57  H29  C12  C13  C14   180.00   0.0  0
 WB4  CONST_58  H24  C18  S    C16   180.00   0.0  0
 WB4  CONST_59  H8   C26  C25  C24   180.00   0.0  0
 WB4  CONST_60  H10  C28  C23  C24   180.00   0.0  0
 WB4  CONST_61  H11  C25  C26  C27   180.00   0.0  0
 WB4  CONST_62  H9   C27  C28  C23   180.00   0.0  0
 WB4  CONST_63  H7   C17  C16  S     180.00   0.0  0
 WB4  CONST_64  H3   C3   N    C2    180.00   0.0  0
 WB4  CONST_65  H6   C14  C7   C8    180.00   0.0  0
 WB4  CONST_66  C16  C15  N2   C1    180.00   0.0  0
 WB4  CONST_67  C21  N4   C22  C23   180.00   0.0  0
 WB4  CONST_68  H2   N2   C15  C16     0.00   0.0  0
 WB4  CONST_69  H15  N4   C22  C23     0.00   0.0  0
 WB4  CONST_70  O    C15  N2   C1      0.00   0.0  0
 WB4  CONST_71  C21  N4   C22  O1      0.00   0.0  0
 WB4  Var_01    C17  C16  C15  N2      1.27  30.0  2
 WB4  Var_02    O1   C22  C23  C24  -136.18  30.0  2
 WB4  Var_03    H12  C29  S1   C24   176.11  30.0  3
 WB4  Var_04    C20  C19  C    C1    178.29  30.0  1
 WB4  Var_05    C20  C21  N4   C22    84.91  30.0  3
 WB4  Var_06    C19  C20  C21  N4    179.84  30.0  3
 WB4  Var_07    C    C19  C20  C21  -177.02  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
 WB4  chir_01  C1  C2  C  N2  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
 WB4  plan-1  C1   0.020
 WB4  plan-1  C3   0.020
 WB4  plan-1  C4   0.020
 WB4  plan-1  C2   0.020
 WB4  plan-1  N1   0.020
 WB4  plan-1  N    0.020
 WB4  plan-1  C5   0.020
 WB4  plan-1  H3   0.020
 WB4  plan-1  H25  0.020
 WB4  plan-2  C15  0.020
 WB4  plan-2  C16  0.020
 WB4  plan-2  C17  0.020
 WB4  plan-2  S    0.020
 WB4  plan-2  C18  0.020
 WB4  plan-2  N3   0.020
 WB4  plan-2  H7   0.020
 WB4  plan-2  H24  0.020
 WB4  plan-3  C24  0.020
 WB4  plan-3  C26  0.020
 WB4  plan-3  C27  0.020
 WB4  plan-3  C28  0.020
 WB4  plan-3  C22  0.020
 WB4  plan-3  C23  0.020
 WB4  plan-3  C25  0.020
 WB4  plan-3  H8   0.020
 WB4  plan-3  H9   0.020
 WB4  plan-3  H10  0.020
 WB4  plan-3  H11  0.020
 WB4  plan-3  S1   0.020
 WB4  plan-4  C4   0.020
 WB4  plan-4  C11  0.020
 WB4  plan-4  C13  0.020
 WB4  plan-4  C14  0.020
 WB4  plan-4  C5   0.020
 WB4  plan-4  C10  0.020
 WB4  plan-4  C9   0.020
 WB4  plan-4  C8   0.020
 WB4  plan-4  C12  0.020
 WB4  plan-4  C7   0.020
 WB4  plan-4  C6   0.020
 WB4  plan-4  H4   0.020
 WB4  plan-4  H5   0.020
 WB4  plan-4  H6   0.020
 WB4  plan-4  H27  0.020
 WB4  plan-4  H28  0.020
 WB4  plan-4  H29  0.020
 WB4  plan-4  H30  0.020
 WB4  plan-5  C1   0.020
 WB4  plan-5  N2   0.020
 WB4  plan-5  C15  0.020
 WB4  plan-5  C16  0.020
 WB4  plan-5  O    0.020
 WB4  plan-5  H2   0.020
 WB4  plan-6  C22  0.020
 WB4  plan-6  C23  0.020
 WB4  plan-6  N4   0.020
 WB4  plan-6  C21  0.020
 WB4  plan-6  H15  0.020
 WB4  plan-6  O1   0.020

