# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 18:44:36 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: (3S)-N-[3-(trifluoromethoxy)benzyl]-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(Nc2nccc(n2)N3CCC[C@@H](C3)C(=O)NCc4cccc(OC(F)(F)F)c4)cc(OC)c1OC
#
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
 NZF  NZF  (3S)-N-[3-(trifluoromethoxy)benzyl]-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide  ligand  70  40  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_NZF
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
 NZF  C17  C  CH3   0  -0.438   7.3077   3.2448  -1.5429
 NZF  O1   O  O2    0  -0.466   7.8255   1.9306  -1.5975
 NZF  C15  C  CR6   0   0.348   7.0635   0.9184  -1.1482
 NZF  C16  C  CR16  0  -0.547   5.8017   1.0825  -0.5915
 NZF  C14  C  CR6   0   0.145   7.6185  -0.3577  -1.2793
 NZF  O2   O  O2    0  -0.483   8.8432  -0.5198  -1.8530
 NZF  C18  C  CH3   0  -0.407   9.9229  -0.4996  -0.9302
 NZF  C13  C  CR6   0   0.381   6.8921  -1.4584  -0.8265
 NZF  O3   O  O2    0  -0.467   7.4965  -2.6506  -0.9770
 NZF  C19  C  CH3   0  -0.438   6.8136  -3.8143  -0.5572
 NZF  C12  C  CR16  0  -0.524   5.6249  -1.3079  -0.2657
 NZF  C11  C  CR6   0   0.420   5.0803  -0.0310  -0.1465
 NZF  N4   N  NH1   0  -0.778   3.8342   0.2368   0.4034
 NZF  C10  C  CR6   0   0.596   2.8703  -0.5806   0.9264
 NZF  N3   N  N     0  -0.544   1.8148   0.0801   1.3923
 NZF  N2   N  N     0  -0.503   3.0475  -1.8944   0.9320
 NZF  C9   C  CR16  0  -0.007   2.0358  -2.5858   1.4634
 NZF  C8   C  CR16  0  -0.466   0.8943  -2.0270   1.9710
 NZF  C7   C  CR6   0   0.596   0.8052  -0.6116   1.9188
 NZF  N1   N  NT    0  -0.487  -0.2512   0.0791   2.3892
 NZF  C3   C  CH2   0  -0.305  -0.3201   1.5251   2.2980
 NZF  C2   C  CH2   0  -0.306  -1.3323  -0.5211   3.1467
 NZF  C1   C  CH2   0  -0.443  -2.6897  -0.1254   2.5858
 NZF  C5   C  CH2   0  -0.451  -2.8190   1.3887   2.5153
 NZF  C4   C  CH1   0  -0.414  -1.6520   2.0042   1.7293
 NZF  C6   C  C     0   0.578  -1.7762   1.7083   0.2413
 NZF  O4   O  O     0  -0.474  -1.0476   0.9282  -0.3510
 NZF  N5   N  NH1   0  -0.631  -2.7763   2.3814  -0.3659
 NZF  C20  C  CH2   0  -0.364  -3.1571   2.2070  -1.7452
 NZF  C21  C  CR6   0   0.113  -4.4497   1.4429  -1.9042
 NZF  C27  C  CR16  0  -0.343  -4.6604   0.2639  -1.1959
 NZF  C22  C  CR16  0  -0.307  -5.4412   1.8984  -2.7652
 NZF  C23  C  CR16  0  -0.239  -6.6229   1.1868  -2.9262
 NZF  C24  C  CR16  0  -0.313  -6.8408   0.0161  -2.2159
 NZF  C25  C  CR6   0   0.334  -5.8480  -0.4240  -1.3562
 NZF  O5   O  O2    0  -0.524  -6.0229  -1.6260  -0.6750
 NZF  C26  C  CT    0   1.074  -6.5874  -1.5795   0.5370
 NZF  F2   F  F     0  -0.299  -7.8372  -1.1120   0.5076
 NZF  F3   F  F     0  -0.277  -6.6156  -2.8132   1.0151
 NZF  F1   F  F     0  -0.298  -5.9112  -0.8117   1.3948
 NZF  H1   H  HCH3  0   0.229   6.3894   3.3462  -2.1270
 NZF  H2   H  HCH3  0   0.228   7.1108   3.5673  -0.5171
 NZF  H3   H  HCH3  0   0.261   8.0685   3.8928  -1.9709
 NZF  H4   H  HCR6  0   0.286   5.3656   2.0672  -0.4862
 NZF  H5   H  HCH3  0   0.234  10.8416  -0.6119  -1.5042
 NZF  H6   H  HCH3  0   0.217   9.9697   0.4443  -0.3808
 NZF  H7   H  HCH3  0   0.219   9.8578  -1.3202  -0.2118
 NZF  H8   H  HCH3  0   0.227   5.8688  -3.9500  -1.0902
 NZF  H9   H  HCH3  0   0.260   7.4673  -4.6528  -0.7849
 NZF  H10  H  HCH3  0   0.227   6.6129  -3.8074   0.5174
 NZF  H11  H  HCR6  0   0.308   5.0593  -2.1570   0.0794
 NZF  H12  H  HNH1  0   0.403   3.5828   1.2124   0.4469
 NZF  H13  H  HCR6  0   0.262   2.1547  -3.6638   1.4789
 NZF  H14  H  HCR6  0   0.271   0.1247  -2.6641   2.3751
 NZF  H15  H  HCH2  0   0.247  -0.2054   1.9514   3.3024
 NZF  H16  H  HCH2  0   0.281   0.5111   1.8869   1.7024
 NZF  H17  H  HCH2  0   0.268  -1.2422  -1.6021   3.1596
 NZF  H18  H  HCH2  0   0.237  -1.2609  -0.1873   4.1895
 NZF  H19  H  HCH2  0   0.233  -2.8255  -0.5774   1.5988
 NZF  H20  H  HCH2  0   0.248  -3.4673  -0.5393   3.2298
 NZF  H21  H  HCH2  0   0.247  -3.7818   1.6779   2.0895
 NZF  H22  H  HCH2  0   0.244  -2.7981   1.7967   3.5298
 NZF  H23  H  HCH1  0   0.286  -1.6870   3.0912   1.8554
 NZF  H24  H  HNH1  0   0.403  -3.3413   3.0052   0.1885
 NZF  H25  H  HCH2  0   0.272  -3.2516   3.1841  -2.2215
 NZF  H26  H  HCH2  0   0.273  -2.3505   1.6829  -2.2578
 NZF  H27  H  HCR6  0   0.274  -3.8958  -0.1289  -0.5376
 NZF  H28  H  HCR6  0   0.263  -5.2905   2.8186  -3.3164
 NZF  H29  H  HCR6  0   0.270  -7.3848   1.5512  -3.6019
 NZF  H30  H  HCR6  0   0.280  -7.7573  -0.5454  -2.3382

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
 NZF  C18  O2   single    1.420  0.020  1.420
 NZF  O2   C14  single    1.362  0.020  1.362
 NZF  O1   C15  single    1.344  0.020  1.344
 NZF  O1   C17  single    1.414  0.020  1.414
 NZF  C14  C15  aromatic  1.398  0.020  1.398
 NZF  C14  C13  aromatic  1.394  0.020  1.394
 NZF  O3   C13  single    1.345  0.020  1.345
 NZF  O3   C19  single    1.413  0.020  1.413
 NZF  C15  C16  aromatic  1.389  0.020  1.389
 NZF  C13  C12  aromatic  1.394  0.020  1.394
 NZF  C2   C1   single    1.521  0.020  1.521
 NZF  C2   N1   single    1.450  0.020  1.450
 NZF  C16  C11  aromatic  1.399  0.020  1.399
 NZF  C12  C11  aromatic  1.393  0.020  1.393
 NZF  C11  N4   single    1.388  0.020  1.388
 NZF  C1   C5   single    1.521  0.020  1.521
 NZF  N1   C3   single    1.450  0.020  1.450
 NZF  N1   C7   single    1.347  0.020  1.347
 NZF  C5   C4   single    1.536  0.020  1.536
 NZF  N3   C7   aromatic  1.332  0.020  1.332
 NZF  N3   C10  aromatic  1.330  0.020  1.330
 NZF  C3   C4   single    1.526  0.020  1.526
 NZF  N4   C10  single    1.368  0.020  1.368
 NZF  C7   C8   aromatic  1.419  0.020  1.419
 NZF  O4   C6   double    1.221  0.020  1.221
 NZF  C10  N2   aromatic  1.326  0.020  1.326
 NZF  C4   C6   single    1.522  0.020  1.522
 NZF  C6   N5   single    1.350  0.020  1.350
 NZF  C8   C9   aromatic  1.369  0.020  1.369
 NZF  N2   C9   aromatic  1.336  0.020  1.336
 NZF  N5   C20  single    1.441  0.020  1.441
 NZF  C20  C21  single    1.510  0.020  1.510
 NZF  C21  C22  aromatic  1.390  0.020  1.390
 NZF  C21  C27  aromatic  1.392  0.020  1.392
 NZF  C22  C23  aromatic  1.389  0.020  1.389
 NZF  C27  C25  aromatic  1.382  0.020  1.382
 NZF  C23  C24  aromatic  1.387  0.020  1.387
 NZF  C25  C24  aromatic  1.385  0.020  1.385
 NZF  C25  O5   single    1.393  0.020  1.393
 NZF  F1   C26  single    1.335  0.020  1.335
 NZF  O5   C26  single    1.338  0.020  1.338
 NZF  C26  F2   single    1.335  0.020  1.335
 NZF  C26  F3   single    1.323  0.020  1.323
 NZF  C17  H1   single    0.970  0.020  1.090
 NZF  C17  H2   single    0.970  0.020  1.090
 NZF  C17  H3   single    0.970  0.020  1.090
 NZF  C16  H4   single    0.930  0.020  1.080
 NZF  C18  H5   single    0.970  0.020  1.090
 NZF  C18  H6   single    0.970  0.020  1.090
 NZF  C18  H7   single    0.970  0.020  1.090
 NZF  C19  H8   single    0.970  0.020  1.090
 NZF  C19  H9   single    0.970  0.020  1.090
 NZF  C19  H10  single    0.970  0.020  1.090
 NZF  C12  H11  single    0.930  0.020  1.080
 NZF  N4   H12  single    0.860  0.020  1.020
 NZF  C9   H13  single    0.930  0.020  1.080
 NZF  C8   H14  single    0.930  0.020  1.080
 NZF  C3   H15  single    0.970  0.020  1.090
 NZF  C3   H16  single    0.970  0.020  1.090
 NZF  C2   H17  single    0.970  0.020  1.090
 NZF  C2   H18  single    0.970  0.020  1.090
 NZF  C1   H19  single    0.970  0.020  1.090
 NZF  C1   H20  single    0.970  0.020  1.090
 NZF  C5   H21  single    0.970  0.020  1.090
 NZF  C5   H22  single    0.970  0.020  1.090
 NZF  C4   H23  single    0.970  0.020  1.090
 NZF  N5   H24  single    0.860  0.020  1.020
 NZF  C20  H25  single    0.970  0.020  1.090
 NZF  C20  H26  single    0.970  0.020  1.090
 NZF  C27  H27  single    0.930  0.020  1.080
 NZF  C22  H28  single    0.930  0.020  1.080
 NZF  C23  H29  single    0.930  0.020  1.080
 NZF  C24  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
 NZF  H3   C17  H2   108.64  3.000
 NZF  H3   C17  H1   108.80  3.000
 NZF  H2   C17  H1   108.83  3.000
 NZF  H3   C17  O1   106.42  3.000
 NZF  H2   C17  O1   112.12  3.000
 NZF  H1   C17  O1   111.92  3.000
 NZF  C15  O1   C17  118.65  3.000
 NZF  C14  C15  C16  120.41  3.000
 NZF  C16  C15  O1   124.06  3.000
 NZF  C14  C15  O1   115.53  3.000
 NZF  H4   C16  C11  119.04  3.000
 NZF  H4   C16  C15  120.84  3.000
 NZF  C11  C16  C15  120.12  3.000
 NZF  C13  C14  O2   120.75  3.000
 NZF  C13  C14  C15  118.91  3.000
 NZF  O2   C14  C15  120.34  3.000
 NZF  C18  O2   C14  114.09  3.000
 NZF  H7   C18  H6   108.70  3.000
 NZF  H7   C18  H5   108.62  3.000
 NZF  H6   C18  H5   108.53  3.000
 NZF  H7   C18  O2   111.79  3.000
 NZF  H6   C18  O2   111.80  3.000
 NZF  H5   C18  O2   107.30  3.000
 NZF  C12  C13  O3   123.31  3.000
 NZF  C12  C13  C14  121.27  3.000
 NZF  O3   C13  C14  115.42  3.000
 NZF  C19  O3   C13  118.65  3.000
 NZF  H10  C19  H9   108.73  3.000
 NZF  H10  C19  H8   108.75  3.000
 NZF  H9   C19  H8   108.77  3.000
 NZF  H10  C19  O3   112.06  3.000
 NZF  H9   C19  O3   106.40  3.000
 NZF  H8   C19  O3   112.02  3.000
 NZF  H11  C12  C11  119.33  3.000
 NZF  H11  C12  C13  121.41  3.000
 NZF  C11  C12  C13  119.25  3.000
 NZF  N4   C11  C12  124.16  3.000
 NZF  N4   C11  C16  115.80  3.000
 NZF  C12  C11  C16  120.04  3.000
 NZF  H12  N4   C10  112.71  3.000
 NZF  H12  N4   C11  115.31  3.000
 NZF  C10  N4   C11  131.98  3.000
 NZF  N2   C10  N3   126.67  3.000
 NZF  N2   C10  N4   119.98  3.000
 NZF  N3   C10  N4   113.36  3.000
 NZF  C7   N3   C10  118.82  3.000
 NZF  C9   N2   C10  114.42  3.000
 NZF  H13  C9   C8   119.47  3.000
 NZF  H13  C9   N2   115.92  3.000
 NZF  C8   C9   N2   124.61  3.000
 NZF  H14  C8   C7   123.96  3.000
 NZF  H14  C8   C9   119.56  3.000
 NZF  C7   C8   C9   116.48  3.000
 NZF  N1   C7   C8   123.22  3.000
 NZF  C8   C7   N3   119.00  3.000
 NZF  N1   C7   N3   117.78  3.000
 NZF  C2   N1   C3   114.21  3.000
 NZF  C3   N1   C7   121.77  3.000
 NZF  C2   N1   C7   123.70  3.000
 NZF  H16  C3   H15  107.04  3.000
 NZF  H16  C3   C4   111.07  3.000
 NZF  H15  C3   C4   108.09  3.000
 NZF  H16  C3   N1   109.31  3.000
 NZF  H15  C3   N1   108.96  3.000
 NZF  C4   C3   N1   112.21  3.000
 NZF  H18  C2   H17  106.65  3.000
 NZF  H18  C2   C1   109.23  3.000
 NZF  H17  C2   C1   109.74  3.000
 NZF  H18  C2   N1   108.78  3.000
 NZF  H17  C2   N1   110.90  3.000
 NZF  C1   C2   N1   111.41  3.000
 NZF  H20  C1   H19  106.70  3.000
 NZF  H20  C1   C5   110.14  3.000
 NZF  H19  C1   C5   111.03  3.000
 NZF  H20  C1   C2   108.64  3.000
 NZF  H19  C1   C2   109.63  3.000
 NZF  C5   C1   C2   110.60  3.000
 NZF  H22  C5   H21  106.24  3.000
 NZF  H22  C5   C4   108.11  3.000
 NZF  H21  C5   C4   111.36  3.000
 NZF  H22  C5   C1   109.07  3.000
 NZF  H21  C5   C1   110.89  3.000
 NZF  C4   C5   C1   110.98  3.000
 NZF  H23  C4   C6   107.64  3.000
 NZF  H23  C4   C5   108.34  3.000
 NZF  C6   C4   C5   111.13  3.000
 NZF  H23  C4   C3   107.26  3.000
 NZF  C6   C4   C3   112.00  3.000
 NZF  C5   C4   C3   110.29  3.000
 NZF  N5   C6   O4   122.86  3.000
 NZF  N5   C6   C4   113.78  3.000
 NZF  O4   C6   C4   123.35  3.000
 NZF  H24  N5   C20  116.95  3.000
 NZF  H24  N5   C6   118.46  3.000
 NZF  C20  N5   C6   124.46  3.000
 NZF  H26  C20  H25  106.82  3.000
 NZF  H26  C20  C21  109.92  3.000
 NZF  H25  C20  C21  109.46  3.000
 NZF  H26  C20  N5   108.22  3.000
 NZF  H25  C20  N5   109.40  3.000
 NZF  C21  C20  N5   112.84  3.000
 NZF  C22  C21  C27  119.01  3.000
 NZF  C27  C21  C20  120.32  3.000
 NZF  C22  C21  C20  120.67  3.000
 NZF  H27  C27  C25  119.79  3.000
 NZF  H27  C27  C21  120.66  3.000
 NZF  C25  C27  C21  119.53  3.000
 NZF  H28  C22  C23  119.65  3.000
 NZF  H28  C22  C21  119.63  3.000
 NZF  C23  C22  C21  120.72  3.000
 NZF  H29  C23  C24  119.59  3.000
 NZF  H29  C23  C22  119.94  3.000
 NZF  C24  C23  C22  120.47  3.000
 NZF  H30  C24  C25  120.83  3.000
 NZF  H30  C24  C23  120.90  3.000
 NZF  C25  C24  C23  118.27  3.000
 NZF  O5   C25  C24  119.20  3.000
 NZF  O5   C25  C27  118.74  3.000
 NZF  C24  C25  C27  122.00  3.000
 NZF  C26  O5   C25  117.79  3.000
 NZF  F1   C26  F3   108.35  3.000
 NZF  F3   C26  F2   108.33  3.000
 NZF  F1   C26  F2   106.67  3.000
 NZF  F3   C26  O5   107.70  3.000
 NZF  F2   C26  O5   112.79  3.000
 NZF  F1   C26  O5   112.85  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
 NZF  CONST_01  C12  C13  C14  C15     0.00   0.0  0
 NZF  CONST_02  C12  C11  C16  C15     0.00   0.0  0
 NZF  CONST_03  C13  C14  C15  C16     0.00   0.0  0
 NZF  CONST_04  C13  C12  C11  C16     0.00   0.0  0
 NZF  CONST_05  C11  C16  C15  C14     0.00   0.0  0
 NZF  CONST_06  C11  C12  C13  C14     0.00   0.0  0
 NZF  CONST_07  C8   C7   N3   C10     0.00   0.0  0
 NZF  CONST_08  C8   C9   N2   C10     0.00   0.0  0
 NZF  CONST_09  C9   C8   C7   N3      0.00   0.0  0
 NZF  CONST_10  C9   N2   C10  N3      0.00   0.0  0
 NZF  CONST_11  C7   N3   C10  N2      0.00   0.0  0
 NZF  CONST_12  C7   C8   C9   N2      0.00   0.0  0
 NZF  CONST_13  C24  C23  C22  C21     0.00   0.0  0
 NZF  CONST_14  C24  C25  C27  C21     0.00   0.0  0
 NZF  CONST_15  C23  C22  C21  C27     0.00   0.0  0
 NZF  CONST_16  C23  C24  C25  C27     0.00   0.0  0
 NZF  CONST_17  C25  C27  C21  C22     0.00   0.0  0
 NZF  CONST_18  C25  C24  C23  C22     0.00   0.0  0
 NZF  CONST_19  N1   C7   N3   C10   180.00   0.0  0
 NZF  CONST_20  N1   C7   C8   C9    180.00   0.0  0
 NZF  CONST_21  C13  C14  C15  O1    180.00   0.0  0
 NZF  CONST_22  C11  C16  C15  O1    180.00   0.0  0
 NZF  CONST_23  O3   C13  C14  C15   180.00   0.0  0
 NZF  CONST_24  N4   C11  C16  C15   180.00   0.0  0
 NZF  CONST_25  O2   C14  C15  C16   180.00   0.0  0
 NZF  CONST_26  C12  C13  C14  O2    180.00   0.0  0
 NZF  CONST_27  N4   C11  C12  C13   180.00   0.0  0
 NZF  CONST_28  C11  C12  C13  O3    180.00   0.0  0
 NZF  CONST_29  C7   N3   C10  N4    180.00   0.0  0
 NZF  CONST_30  C9   N2   C10  N4    180.00   0.0  0
 NZF  CONST_31  C23  C22  C21  C20   180.00   0.0  0
 NZF  CONST_32  C25  C27  C21  C20   180.00   0.0  0
 NZF  CONST_33  O5   C25  C27  C21   180.00   0.0  0
 NZF  CONST_34  O5   C25  C24  C23   180.00   0.0  0
 NZF  CONST_35  H11  C12  C11  C16   180.00   0.0  0
 NZF  CONST_36  H4   C16  C15  C14   180.00   0.0  0
 NZF  CONST_37  H13  C9   N2   C10   180.00   0.0  0
 NZF  CONST_38  H14  C8   C7   N3    180.00   0.0  0
 NZF  CONST_39  H29  C23  C22  C21   180.00   0.0  0
 NZF  CONST_40  H28  C22  C21  C27   180.00   0.0  0
 NZF  CONST_41  H30  C24  C25  C27   180.00   0.0  0
 NZF  CONST_42  H27  C27  C21  C22   180.00   0.0  0
 NZF  CONST_43  C20  N5   C6   C4    180.00   0.0  0
 NZF  CONST_44  H24  N5   C6   C4      0.00   0.0  0
 NZF  CONST_45  C20  N5   C6   O4      0.00   0.0  0
 NZF  Var_01    C2   N1   C7   N3   -171.36  30.0  2
 NZF  Var_02    C1   C2   N1   C7   -130.40  30.0  1
 NZF  Var_03    C4   C3   N1   C7    131.02  30.0  1
 NZF  Var_04    C5   C1   C2   N1    -54.89  30.0  1
 NZF  Var_05    C4   C5   C1   C2     54.22  30.0  1
 NZF  Var_06    C10  N4   C11  C16   179.76  30.0  2
 NZF  Var_07    N3   C10  N4   C11   178.23  30.0  2
 NZF  Var_08    C14  C15  O1   C17   177.67  30.0  2
 NZF  Var_09    C13  C14  O2   C18   -89.09  30.0  2
 NZF  Var_10    C12  C13  O3   C19     0.51  30.0  2
 NZF  Var_11    C22  C21  C20  N5    133.29  30.0  2
 NZF  Var_12    C21  C20  N5   C6    106.02  30.0  3
 NZF  Var_13    F1   C26  O5   C25   -58.44  30.0  3
 NZF  Var_14    H1   C17  O1   C15   -60.02  30.0  3
 NZF  Var_15    H5   C18  O2   C14  -178.60  30.0  3
 NZF  Var_16    H8   C19  O3   C13    60.26  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
 NZF  chir_01  C4  C5  C3  C6  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
 NZF  plan-1  O1   0.020
 NZF  plan-1  C15  0.020
 NZF  plan-1  C16  0.020
 NZF  plan-1  C14  0.020
 NZF  plan-1  O2   0.020
 NZF  plan-1  C13  0.020
 NZF  plan-1  O3   0.020
 NZF  plan-1  C12  0.020
 NZF  plan-1  C11  0.020
 NZF  plan-1  N4   0.020
 NZF  plan-1  H4   0.020
 NZF  plan-1  H11  0.020
 NZF  plan-2  N4   0.020
 NZF  plan-2  C10  0.020
 NZF  plan-2  N3   0.020
 NZF  plan-2  N2   0.020
 NZF  plan-2  C9   0.020
 NZF  plan-2  C8   0.020
 NZF  plan-2  C7   0.020
 NZF  plan-2  N1   0.020
 NZF  plan-2  H13  0.020
 NZF  plan-2  H14  0.020
 NZF  plan-3  C20  0.020
 NZF  plan-3  C21  0.020
 NZF  plan-3  C27  0.020
 NZF  plan-3  C22  0.020
 NZF  plan-3  C23  0.020
 NZF  plan-3  C24  0.020
 NZF  plan-3  C25  0.020
 NZF  plan-3  O5   0.020
 NZF  plan-3  H27  0.020
 NZF  plan-3  H28  0.020
 NZF  plan-3  H29  0.020
 NZF  plan-3  H30  0.020
 NZF  plan-4  C4   0.020
 NZF  plan-4  C6   0.020
 NZF  plan-4  O4   0.020
 NZF  plan-4  N5   0.020
 NZF  plan-4  C20  0.020
 NZF  plan-4  H24  0.020

