# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 04:23:07 2022
#   Inital geometry file: a 168 line input string
#   Ligand name: 1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(n2)c4ccc(cc4)C5CCN(CC5)C(=O)C=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
 WFD  WFD  1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one  ligand  70  36  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_WFD
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
 WFD  C1   C  CH3   0  -0.517  -38.2007   9.9585  -24.8475
 WFD  C2   C  CH2   0  -0.284  -36.9876  11.8218  -23.9651
 WFD  C4   C  CH2   0  -0.307  -35.1712  11.7320  -26.1471
 WFD  N6   N  N     0  -0.509  -31.3909  14.5679  -24.3080
 WFD  C8   C  CR6   0   0.577  -31.4781  13.7738  -25.3714
 WFD  C9   C  CR5   0   0.626  -29.1874  14.3228  -26.0846
 WFD  C13  C  CR6   0   0.391  -32.4865  14.6638  -23.5632
 WFD  C10  C  CR15  0  -0.535  -28.7006  15.3261  -25.2692
 WFD  C11  C  CR5   0   0.255  -27.3861  15.5477  -25.7324
 WFD  C14  C  CR6   0  -0.012  -32.4121  15.5491  -22.3783
 WFD  C16  C  CR16  0  -0.305  -31.1139  16.8003  -20.7686
 WFD  C21  C  CH2   0  -0.405  -31.7911  17.2993  -17.6641
 WFD  C22  C  CH2   0  -0.315  -31.7515  18.1716  -16.4146
 WFD  C23  C  CH2   0  -0.322  -31.3033  20.1441  -17.7597
 WFD  C24  C  CH2   0  -0.415  -31.3117  19.3291  -19.0466
 WFD  C27  C  C2    0  -0.480  -30.0474  18.7239  -13.7162
 WFD  C26  C  C1    0  -0.326  -29.3306  18.7377  -14.8336
 WFD  C3   C  CH2   0  -0.310  -36.1095  13.0083  -24.3090
 WFD  N1   N  NT    0  -0.411  -37.3019  11.0496  -25.1488
 WFD  C5   C  CH2   0  -0.276  -36.0788  10.5765  -25.7604
 WFD  N2   N  NT    0  -0.512  -34.9054  12.5764  -25.0000
 WFD  C6   C  CR6   0   0.593  -33.7277  13.2273  -24.8353
 WFD  N7   N  N     0  -0.517  -33.6311  14.0460  -23.7744
 WFD  C7   C  CR16  0  -0.550  -32.6353  13.0701  -25.6946
 WFD  N5   N  NR15  0  -0.524  -28.1906  14.0190  -26.9405
 WFD  N4   N  N     0  -0.305  -27.0889  14.7550  -26.7415
 WFD  C19  C  CR16  0  -0.266  -33.5709  15.9701  -21.7288
 WFD  C18  C  CR16  0  -0.315  -33.4969  16.8049  -20.6257
 WFD  C15  C  CR16  0  -0.270  -31.1820  15.9797  -21.8824
 WFD  C17  C  CR6   0   0.189  -32.2711  17.2353  -20.1233
 WFD  C20  C  CH1   0  -0.353  -32.2177  18.1057  -18.8952
 WFD  N8   N  NT    0  -0.441  -30.8989  19.3308  -16.6236
 WFD  O1   O  O     0  -0.497  -28.8713  20.3310  -16.4713
 WFD  H1   H  HCH3  0   0.234  -39.1253  10.3444  -24.4158
 WFD  H2   H  HCH3  0   0.234  -38.4570   9.4207  -25.7615
 WFD  H3   H  HCH3  0   0.193  -37.7755   9.2324  -24.1376
 WFD  H4   H  HCH2  0   0.242  -37.9137  12.1953  -23.5220
 WFD  H5   H  HCH2  0   0.195  -36.4857  11.2057  -23.1982
 WFD  H6   H  HCH2  0   0.262  -34.2470  11.3104  -26.5347
 WFD  H7   H  HCH2  0   0.233  -35.6339  12.3171  -26.9515
 WFD  H8   H  HCH3  0   0.242  -25.4620  16.4762  -25.7506
 WFD  H9   H  HCH3  0   0.242  -26.7784  17.5532  -25.2836
 WFD  H10  H  HCH3  0   0.242  -26.1890  16.3524  -24.1483
 WFD  H11  H  HCR5  0   0.270  -29.2083  15.8261  -24.4665
 WFD  H12  H  HCR6  0   0.248  -30.1397  17.1005  -20.4017
 WFD  H13  H  HCH2  0   0.246  -32.4857  16.4732  -17.4967
 WFD  H14  H  HCH2  0   0.231  -30.8018  16.8624  -17.8315
 WFD  H15  H  HCH2  0   0.240  -32.7609  18.5189  -16.1728
 WFD  H16  H  HCH2  0   0.271  -31.3964  17.5928  -15.5687
 WFD  H17  H  HCH2  0   0.265  -30.6416  21.0013  -17.8450
 WFD  H18  H  HCH2  0   0.244  -32.3100  20.5252  -17.5583
 WFD  H19  H  HCH2  0   0.233  -30.2884  19.0242  -19.2814
 WFD  H20  H  HCH2  0   0.245  -31.6590  19.9580  -19.8691
 WFD  H21  H  H     0   0.258  -31.0203  19.1950  -13.6470
 WFD  H22  H  H     0   0.257  -29.6745  18.2466  -12.8200
 WFD  H24  H  H     0   0.277  -28.3449  18.2859  -14.8544
 WFD  H26  H  HCH2  0   0.274  -35.8371  13.5379  -23.4017
 WFD  H27  H  HCH2  0   0.227  -36.6693  13.7027  -24.9478
 WFD  H29  H  HCH2  0   0.244  -36.3211  10.0113  -26.6632
 WFD  H30  H  HCH2  0   0.196  -35.5258   9.8966  -25.0886
 WFD  H31  H  HCR6  0   0.281  -32.6612  12.4586  -26.5837
 WFD  H32  H  HNH1  0   0.419  -30.4865  13.0273  -26.9677
 WFD  H33  H  HNR5  0   0.413  -28.2051  13.3249  -27.6717
 WFD  H34  H  HCR6  0   0.253  -34.5374  15.6504  -22.0941
 WFD  H35  H  HCR6  0   0.247  -34.4122  17.1290  -20.1441
 WFD  H36  H  HCR6  0   0.254  -30.2687  15.6576  -22.3637
 WFD  H37  H  HCH1  0   0.243  -33.2341  18.4736  -18.7082
 WFD  N3   N  NH1   0  -0.787  -30.3862  13.6538  -26.1832
 WFD  C12  C  CH3   0  -0.734  -26.4013  16.5328  -25.2028
 WFD  C25  C  C     0   0.514  -29.6877  19.5159  -16.0565

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
 WFD  N5   N4   aromatic  1.340  0.020  1.340
 WFD  N5   C9   aromatic  1.349  0.020  1.349
 WFD  N4   C11  aromatic  1.317  0.020  1.317
 WFD  C4   C5   single    1.519  0.020  1.519
 WFD  C4   N2   single    1.449  0.020  1.449
 WFD  C5   N1   single    1.447  0.020  1.447
 WFD  N3   C9   single    1.376  0.020  1.376
 WFD  N3   C8   single    1.366  0.020  1.366
 WFD  C1   N1   single    1.445  0.020  1.445
 WFD  C9   C10  aromatic  1.381  0.020  1.381
 WFD  N1   C2   single    1.448  0.020  1.448
 WFD  C11  C10  aromatic  1.411  0.020  1.411
 WFD  C11  C12  single    1.490  0.020  1.490
 WFD  C7   C8   aromatic  1.392  0.020  1.392
 WFD  C7   C6   aromatic  1.399  0.020  1.399
 WFD  C8   N6   aromatic  1.330  0.020  1.330
 WFD  N2   C6   single    1.356  0.020  1.356
 WFD  N2   C3   single    1.454  0.020  1.454
 WFD  C6   N7   aromatic  1.343  0.020  1.343
 WFD  C2   C3   single    1.516  0.020  1.516
 WFD  N6   C13  aromatic  1.328  0.020  1.328
 WFD  N7   C13  aromatic  1.318  0.020  1.318
 WFD  C13  C14  single    1.481  0.020  1.481
 WFD  C14  C15  aromatic  1.394  0.020  1.394
 WFD  C14  C19  aromatic  1.394  0.020  1.394
 WFD  C15  C16  aromatic  1.385  0.020  1.385
 WFD  C19  C18  aromatic  1.385  0.020  1.385
 WFD  C16  C17  aromatic  1.394  0.020  1.394
 WFD  C18  C17  aromatic  1.393  0.020  1.393
 WFD  C17  C20  single    1.506  0.020  1.506
 WFD  C24  C20  single    1.530  0.020  1.530
 WFD  C24  C23  single    1.523  0.020  1.523
 WFD  C20  C21  single    1.532  0.020  1.532
 WFD  C23  N8   single    1.455  0.020  1.455
 WFD  C21  C22  single    1.524  0.020  1.524
 WFD  N8   C22  single    1.454  0.020  1.454
 WFD  N8   C25  single    1.350  0.020  1.350
 WFD  O1   C25  double    1.226  0.020  1.226
 WFD  C25  C26  single    1.493  0.020  1.493
 WFD  C26  C27  double    1.328  0.020  1.328
 WFD  C1   H1   single    0.970  0.020  1.090
 WFD  C1   H2   single    0.970  0.020  1.090
 WFD  C1   H3   single    0.970  0.020  1.090
 WFD  C2   H4   single    0.970  0.020  1.090
 WFD  C2   H5   single    0.970  0.020  1.090
 WFD  C4   H6   single    0.970  0.020  1.090
 WFD  C4   H7   single    0.970  0.020  1.090
 WFD  C12  H8   single    0.970  0.020  1.090
 WFD  C12  H9   single    0.970  0.020  1.090
 WFD  C12  H10  single    0.970  0.020  1.090
 WFD  C10  H11  single    0.930  0.020  1.080
 WFD  C16  H12  single    0.930  0.020  1.080
 WFD  C21  H13  single    0.970  0.020  1.090
 WFD  C21  H14  single    0.970  0.020  1.090
 WFD  C22  H15  single    0.970  0.020  1.090
 WFD  C22  H16  single    0.970  0.020  1.090
 WFD  C23  H17  single    0.970  0.020  1.090
 WFD  C23  H18  single    0.970  0.020  1.090
 WFD  C24  H19  single    0.970  0.020  1.090
 WFD  C24  H20  single    0.970  0.020  1.090
 WFD  C27  H21  single    0.930  0.020  1.080
 WFD  C27  H22  single    0.930  0.020  1.080
 WFD  C26  H24  single    0.930  0.020  1.080
 WFD  C3   H26  single    0.970  0.020  1.090
 WFD  C3   H27  single    0.970  0.020  1.090
 WFD  C5   H29  single    0.970  0.020  1.090
 WFD  C5   H30  single    0.970  0.020  1.090
 WFD  C7   H31  single    0.930  0.020  1.080
 WFD  N3   H32  single    0.860  0.020  1.020
 WFD  N5   H33  single    0.860  0.020  1.020
 WFD  C19  H34  single    0.930  0.020  1.080
 WFD  C18  H35  single    0.930  0.020  1.080
 WFD  C15  H36  single    0.930  0.020  1.080
 WFD  C20  H37  single    0.970  0.020  1.090

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
 WFD  H3   C1   H2   107.81  3.000
 WFD  H3   C1   H1   107.79  3.000
 WFD  H2   C1   H1   107.86  3.000
 WFD  H3   C1   N1   113.08  3.000
 WFD  H2   C1   N1   110.10  3.000
 WFD  H1   C1   N1   110.03  3.000
 WFD  H5   C2   H4   107.11  3.000
 WFD  H5   C2   N1   111.65  3.000
 WFD  H4   C2   N1   109.26  3.000
 WFD  H5   C2   C3   109.33  3.000
 WFD  H4   C2   C3   108.39  3.000
 WFD  N1   C2   C3   110.97  3.000
 WFD  H7   C4   H6   107.70  3.000
 WFD  H7   C4   N2   110.31  3.000
 WFD  H6   C4   N2   110.63  3.000
 WFD  H7   C4   C5   109.89  3.000
 WFD  H6   C4   C5   107.67  3.000
 WFD  N2   C4   C5   110.56  3.000
 WFD  C13  N6   C8   115.94  3.000
 WFD  N3   C8   C7   118.82  3.000
 WFD  C7   C8   N6   122.81  3.000
 WFD  N3   C8   N6   118.37  3.000
 WFD  N5   C9   N3   119.27  3.000
 WFD  N3   C9   C10  134.60  3.000
 WFD  N5   C9   C10  106.13  3.000
 WFD  N7   C13  C14  116.88  3.000
 WFD  C14  C13  N6   116.77  3.000
 WFD  N7   C13  N6   126.35  3.000
 WFD  H11  C10  C11  127.80  3.000
 WFD  H11  C10  C9   127.81  3.000
 WFD  C11  C10  C9   104.39  3.000
 WFD  N4   C11  C10  111.54  3.000
 WFD  C10  C11  C12  127.07  3.000
 WFD  N4   C11  C12  121.40  3.000
 WFD  C15  C14  C19  118.33  3.000
 WFD  C19  C14  C13  120.78  3.000
 WFD  C15  C14  C13  120.89  3.000
 WFD  H12  C16  C17  120.20  3.000
 WFD  H12  C16  C15  118.73  3.000
 WFD  C17  C16  C15  121.07  3.000
 WFD  H14  C21  H13  107.24  3.000
 WFD  H14  C21  C20  109.81  3.000
 WFD  H13  C21  C20  110.13  3.000
 WFD  H14  C21  C22  109.29  3.000
 WFD  H13  C21  C22  108.88  3.000
 WFD  C20  C21  C22  111.39  3.000
 WFD  H16  C22  H15  107.39  3.000
 WFD  H16  C22  N8   110.22  3.000
 WFD  H15  C22  N8   108.63  3.000
 WFD  H16  C22  C21  110.02  3.000
 WFD  H15  C22  C21  109.79  3.000
 WFD  N8   C22  C21  110.71  3.000
 WFD  H18  C23  H17  107.44  3.000
 WFD  H18  C23  N8   107.85  3.000
 WFD  H17  C23  N8   109.46  3.000
 WFD  H18  C23  C24  109.67  3.000
 WFD  H17  C23  C24  111.05  3.000
 WFD  N8   C23  C24  111.24  3.000
 WFD  H20  C24  H19  107.25  3.000
 WFD  H20  C24  C20  110.29  3.000
 WFD  H19  C24  C20  110.65  3.000
 WFD  H20  C24  C23  109.26  3.000
 WFD  H19  C24  C23  109.00  3.000
 WFD  C20  C24  C23  110.33  3.000
 WFD  H22  C27  H21  116.65  3.000
 WFD  H22  C27  C26  121.05  3.000
 WFD  H21  C27  C26  122.29  3.000
 WFD  H24  C26  C27  120.17  3.000
 WFD  H24  C26  C25  114.76  3.000
 WFD  C27  C26  C25  124.45  3.000
 WFD  H27  C3   H26  107.81  3.000
 WFD  H27  C3   N2   109.51  3.000
 WFD  H26  C3   N2   109.54  3.000
 WFD  H27  C3   C2   109.39  3.000
 WFD  H26  C3   C2   109.74  3.000
 WFD  N2   C3   C2   110.80  3.000
 WFD  C5   N1   C2   109.66  3.000
 WFD  C2   N1   C1   111.54  3.000
 WFD  C5   N1   C1   111.52  3.000
 WFD  H30  C5   H29  107.18  3.000
 WFD  H30  C5   N1   111.56  3.000
 WFD  H29  C5   N1   109.33  3.000
 WFD  H30  C5   C4   108.90  3.000
 WFD  H29  C5   C4   108.40  3.000
 WFD  N1   C5   C4   111.33  3.000
 WFD  C6   N2   C3   121.27  3.000
 WFD  C3   N2   C4   113.42  3.000
 WFD  C6   N2   C4   122.37  3.000
 WFD  C7   C6   N7   119.83  3.000
 WFD  N7   C6   N2   116.81  3.000
 WFD  C7   C6   N2   123.36  3.000
 WFD  C6   N7   C13  118.34  3.000
 WFD  H31  C7   C6   123.43  3.000
 WFD  H31  C7   C8   119.83  3.000
 WFD  C6   C7   C8   116.72  3.000
 WFD  H33  N5   N4   119.85  3.000
 WFD  H33  N5   C9   127.21  3.000
 WFD  N4   N5   C9   112.94  3.000
 WFD  N5   N4   C11  105.01  3.000
 WFD  H34  C19  C18  119.66  3.000
 WFD  H34  C19  C14  119.75  3.000
 WFD  C18  C19  C14  120.58  3.000
 WFD  H35  C18  C17  119.37  3.000
 WFD  H35  C18  C19  119.27  3.000
 WFD  C17  C18  C19  121.36  3.000
 WFD  H36  C15  C16  119.52  3.000
 WFD  H36  C15  C14  119.65  3.000
 WFD  C16  C15  C14  120.82  3.000
 WFD  C20  C17  C18  120.25  3.000
 WFD  C20  C17  C16  121.88  3.000
 WFD  C18  C17  C16  117.84  3.000
 WFD  H37  C20  C17  107.46  3.000
 WFD  H37  C20  C24  107.30  3.000
 WFD  C17  C20  C24  113.73  3.000
 WFD  H37  C20  C21  107.31  3.000
 WFD  C24  C20  C21  109.60  3.000
 WFD  C17  C20  C21  111.15  3.000
 WFD  C25  N8   C23  120.06  3.000
 WFD  C25  N8   C22  125.09  3.000
 WFD  C23  N8   C22  113.27  3.000
 WFD  H32  N3   C9   116.37  3.000
 WFD  H32  N3   C8   115.92  3.000
 WFD  C9   N3   C8   127.66  3.000
 WFD  H10  C12  H9   107.08  3.000
 WFD  H10  C12  H8   108.05  3.000
 WFD  H9   C12  H8   108.03  3.000
 WFD  H10  C12  C11  111.28  3.000
 WFD  H9   C12  C11  111.32  3.000
 WFD  H8   C12  C11  110.92  3.000
 WFD  O1   C25  N8   123.12  3.000
 WFD  O1   C25  C26  117.68  3.000
 WFD  N8   C25  C26  119.16  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
 WFD  CONST_01  C6   C7   C8   N6     0.00   0.0  0
 WFD  CONST_02  C6   N7   C13  N6     0.00   0.0  0
 WFD  CONST_05  N7   C6   C7   C8     0.00   0.0  0
 WFD  CONST_06  N7   C13  N6   C8     0.00   0.0  0
 WFD  CONST_07  C14  C13  N6   C8   180.00   0.0  0
 WFD  CONST_08  C11  N4   N5   C9     0.00   0.0  0
 WFD  CONST_09  N4   C11  C10  C9     0.00   0.0  0
 WFD  CONST_10  C7   C8   N6   C13    0.00   0.0  0
 WFD  CONST_11  C7   C6   N7   C13    0.00   0.0  0
 WFD  CONST_12  C16  C15  C14  C13  180.00   0.0  0
 WFD  CONST_13  C18  C19  C14  C13  180.00   0.0  0
 WFD  CONST_14  N4   N5   C9   C10    0.00   0.0  0
 WFD  CONST_15  N5   N4   C11  C10    0.00   0.0  0
 WFD  CONST_16  N5   C9   C10  C11    0.00   0.0  0
 WFD  CONST_17  C6   N7   C13  C14  180.00   0.0  0
 WFD  CONST_18  C17  C16  C15  C14    0.00   0.0  0
 WFD  CONST_19  C17  C18  C19  C14    0.00   0.0  0
 WFD  CONST_20  C19  C14  C15  C16    0.00   0.0  0
 WFD  CONST_21  C19  C18  C17  C16    0.00   0.0  0
 WFD  CONST_24  C15  C14  C19  C18    0.00   0.0  0
 WFD  CONST_25  C15  C16  C17  C18    0.00   0.0  0
 WFD  CONST_26  N2   C6   C7   C8   180.00   0.0  0
 WFD  CONST_27  N2   C6   N7   C13  180.00   0.0  0
 WFD  CONST_28  C20  C17  C18  C19  180.00   0.0  0
 WFD  CONST_29  C20  C17  C16  C15  180.00   0.0  0
 WFD  CONST_30  C12  C11  C10  C9   180.00   0.0  0
 WFD  CONST_31  N5   N4   C11  C12  180.00   0.0  0
 WFD  CONST_32  N3   C8   N6   C13  180.00   0.0  0
 WFD  CONST_33  N3   C9   C10  C11  180.00   0.0  0
 WFD  CONST_34  N3   C8   C7   C6   180.00   0.0  0
 WFD  CONST_35  N4   N5   C9   N3   180.00   0.0  0
 WFD  CONST_36  H31  C7   C8   N6   180.00   0.0  0
 WFD  CONST_37  H36  C15  C14  C13    0.00   0.0  0
 WFD  CONST_38  H34  C19  C14  C13    0.00   0.0  0
 WFD  CONST_39  H33  N5   C9   C10  180.00   0.0  0
 WFD  CONST_40  H12  C16  C15  C14  180.00   0.0  0
 WFD  CONST_41  H35  C18  C19  C14  180.00   0.0  0
 WFD  CONST_42  H11  C10  C9   N5   180.00   0.0  0
 WFD  CONST_45  O1   C25  N8   C23    0.00   0.0  0
 WFD  CONST_46  C26  C25  N8   C23  180.00   0.0  0
 WFD  Var_01    C4   C5   N1   C2   -59.17  30.0  1
 WFD  Var_02    C4   N2   C3   C2    52.35  30.0  1
 WFD  Var_03    C7   C6   N2   C4    -4.84  30.0  2
 WFD  Var_04    C23  N8   C22  C21   57.06  30.0  1
 WFD  Var_05    C24  C23  N8   C22  -58.18  30.0  1
 WFD  Var_06    C5   C4   N2   C3   -51.96  30.0  1
 WFD  Var_07    C5   N1   C2   C3    59.22  30.0  1
 WFD  Var_08    N2   C4   C5   N1    55.19  30.0  1
 WFD  Var_09    N2   C3   C2   N1   -55.52  30.0  1
 WFD  Var_10    N8   C23  C24  C20   56.24  30.0  1
 WFD  Var_11    N8   C22  C21  C20  -54.91  30.0  1
 WFD  Var_12    C9   N3   C8   N6    -3.88  30.0  1
 WFD  Var_13    N5   C9   N3   C8   176.41  30.0  2
 WFD  Var_14    H1   C1   N1   C2    58.71  30.0  3
 WFD  Var_15    H8   C12  C11  C10  179.52  30.0  2
 WFD  Var_16    N8   C25  C26  C27  -55.50  30.0  2
 WFD  Var_17    H21  C27  C26  C25    7.28   0.0  2

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
 WFD  chir_01  C20  C17  C24  C21  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
 WFD  plan-1  C9   0.020
 WFD  plan-1  C10  0.020
 WFD  plan-1  C11  0.020
 WFD  plan-1  N5   0.020
 WFD  plan-1  N4   0.020
 WFD  plan-1  H11  0.020
 WFD  plan-1  H33  0.020
 WFD  plan-1  N3   0.020
 WFD  plan-1  C12  0.020
 WFD  plan-2  C13  0.020
 WFD  plan-2  C14  0.020
 WFD  plan-2  C16  0.020
 WFD  plan-2  C19  0.020
 WFD  plan-2  C18  0.020
 WFD  plan-2  C15  0.020
 WFD  plan-2  C17  0.020
 WFD  plan-2  C20  0.020
 WFD  plan-2  H12  0.020
 WFD  plan-2  H34  0.020
 WFD  plan-2  H35  0.020
 WFD  plan-2  H36  0.020
 WFD  plan-3  C22  0.020
 WFD  plan-3  C23  0.020
 WFD  plan-3  C26  0.020
 WFD  plan-3  N8   0.020
 WFD  plan-3  O1   0.020
 WFD  plan-3  C25  0.020
 WFD  plan-4  N6   0.020
 WFD  plan-4  C8   0.020
 WFD  plan-4  C13  0.020
 WFD  plan-4  C14  0.020
 WFD  plan-4  N2   0.020
 WFD  plan-4  C6   0.020
 WFD  plan-4  N7   0.020
 WFD  plan-4  C7   0.020
 WFD  plan-4  H31  0.020
 WFD  plan-4  N3   0.020
 WFD  plan-5  C27  0.020
 WFD  plan-5  C26  0.020
 WFD  plan-5  H21  0.020
 WFD  plan-5  H22  0.020
 WFD  plan-5  H24  0.020
 WFD  plan-5  C25  0.020

