# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 28 13:19:32 2022
#   Inital geometry file: a 156 line input string
#   Ligand name: 3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c4c(F)cc(NC5CN(CCCF)C5)cc4F
#
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
 ZNM  ZNM  3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol  ligand  68  37  .  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_ZNM
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
 ZNM  C4   C  CH2   0  -0.489  -64.6609  21.2724  -86.1832
 ZNM  C14  C  CR5   0   0.318  -66.7590  22.4576  -85.5694
 ZNM  C5   C  CR5   0  -0.011  -65.4862  22.5033  -86.0472
 ZNM  C6   C  CR56  0   0.039  -65.2058  23.8751  -86.3350
 ZNM  C11  C  CR56  0   0.324  -66.3706  24.6064  -86.0008
 ZNM  C7   C  CR16  0  -0.376  -64.0950  24.5590  -86.8394
 ZNM  C8   C  CR16  0  -0.268  -64.1669  25.9307  -86.9965
 ZNM  C9   C  CR16  0  -0.285  -65.3324  26.6370  -86.6596
 ZNM  C10  C  CR16  0  -0.312  -66.4466  25.9878  -86.1586
 ZNM  C2   C  CH1   0  -0.138  -65.2506  20.1795  -85.2899
 ZNM  N12  N  NR15  0  -0.754  -67.2962  23.7153  -85.5344
 ZNM  C15  C  CH1   0  -0.128  -67.4776  21.2247  -85.1231
 ZNM  N17  N  NT    0  -0.447  -66.6922  20.0641  -85.5460
 ZNM  C18  C  CH2   0  -0.411  -67.2384  18.7886  -85.1346
 ZNM  C19  C  CT    0   0.741  -67.4742  17.8607  -86.3140
 ZNM  C20  C  CH2   0  -0.257  -67.9171  16.4582  -85.9426
 ZNM  O21  O  OH1   0  -0.664  -66.8812  15.8472  -85.2205
 ZNM  F22  F  F     0  -0.347  -68.4319  18.3840  -87.1383
 ZNM  F23  F  F     0  -0.351  -66.3411  17.7883  -87.0775
 ZNM  C24  C  CR6   0  -0.369  -68.8811  21.1786  -85.6769
 ZNM  C25  C  CR6   0   0.623  -69.1545  21.2595  -87.0360
 ZNM  C26  C  CR16  0  -0.533  -70.4139  21.1840  -87.5881
 ZNM  C27  C  CR6   0   0.405  -71.5198  21.0107  -86.7433
 ZNM  C28  C  CR16  0  -0.525  -71.2961  20.9357  -85.3610
 ZNM  C29  C  CR6   0   0.554  -70.0100  21.0204  -84.8817
 ZNM  F30  F  F     0  -0.310  -69.8430  20.9256  -83.5527
 ZNM  N31  N  NH1   0  -0.689  -72.7931  20.9353  -87.2274
 ZNM  C32  C  C     0  -0.147  -73.0724  20.6957  -88.6108
 ZNM  C33  C  C     0  -0.261  -72.7657  19.3148  -89.2304
 ZNM  N34  N  N     0  -0.417  -74.0724  19.3637  -89.8873
 ZNM  C35  C  C     0  -0.282  -74.5354  20.3980  -88.9580
 ZNM  C36  C  CH2   0  -0.267  -74.8217  18.1361  -89.9679
 ZNM  C37  C  CH2   0  -0.507  -76.1500  18.3377  -90.6809
 ZNM  C38  C  CH2   0  -0.017  -76.9970  17.0906  -90.7235
 ZNM  F39  F  F     0  -0.386  -76.3250  16.0611  -91.3885
 ZNM  F40  F  F     0  -0.303  -68.1257  21.4289  -87.8737
 ZNM  H1   H  HCH2  0   0.239  -64.6439  20.9255  -87.2213
 ZNM  H2   H  HCH2  0   0.232  -63.6208  21.4557  -85.9001
 ZNM  H3   H  HCR6  0   0.237  -63.1915  24.0221  -87.1031
 ZNM  H4   H  HCR6  0   0.241  -63.3139  26.4719  -87.3856
 ZNM  H5   H  HCR6  0   0.244  -65.3602  27.7107  -86.7938
 ZNM  H6   H  HCR6  0   0.253  -67.3436  26.5357  -85.8984
 ZNM  H10  H  HCH1  0   0.246  -64.8109  19.2295  -85.5971
 ZNM  H11  H  HNR5  0   0.403  -68.2283  23.9472  -85.2312
 ZNM  H12  H  HCH1  0   0.258  -67.5580  21.2703  -84.0254
 ZNM  H14  H  HCH2  0   0.263  -66.5834  18.2771  -84.4227
 ZNM  H15  H  HCH2  0   0.267  -68.1934  18.9009  -84.6162
 ZNM  H16  H  HCH2  0   0.223  -68.8440  16.5383  -85.3613
 ZNM  H17  H  HCH2  0   0.230  -68.1596  15.9143  -86.8654
 ZNM  H18  H  HOH1  0   0.465  -67.1992  14.9998  -84.8961
 ZNM  H19  H  HCR6  0   0.284  -70.5203  21.2479  -88.6625
 ZNM  H20  H  HCR6  0   0.279  -72.1215  20.8033  -84.6724
 ZNM  H21  H  HNH1  0   0.388  -73.4794  20.5792  -86.5799
 ZNM  H22  H  H     0   0.262  -72.6743  21.5079  -89.2224
 ZNM  H23  H  H     0   0.209  -72.6918  18.5432  -88.4508
 ZNM  H24  H  H     0   0.231  -71.9088  19.2238  -89.9016
 ZNM  H26  H  H     0   0.240  -75.1299  21.2022  -89.3953
 ZNM  H27  H  H     0   0.211  -75.0800  19.9898  -88.0927
 ZNM  H28  H  HCH2  0   0.188  -75.0048  17.7092  -88.9654
 ZNM  H29  H  HCH2  0   0.235  -74.2157  17.4082  -90.5128
 ZNM  H30  H  HCH2  0   0.238  -75.9766  18.7156  -91.6918
 ZNM  H31  H  HCH2  0   0.239  -76.7403  19.0995  -90.1613
 ZNM  H32  H  HCH2  0   0.218  -77.9350  17.2719  -91.2505
 ZNM  H33  H  HCH2  0   0.203  -77.2268  16.7377  -89.7157
 ZNM  C1   C  CH3   0  -0.672  -64.8943  20.3976  -83.8185
 ZNM  H7   H  HCH3  0   0.233  -65.3605  19.6488  -83.1754
 ZNM  H8   H  HCH3  0   0.235  -63.8156  20.3144  -83.6811
 ZNM  H9   H  HCH3  0   0.226  -65.1949  21.3824  -83.4571

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
 ZNM  C38  F39  single    1.398  0.020  1.398
 ZNM  C38  C37  single    1.508  0.020  1.508
 ZNM  C37  C36  single    1.521  0.020  1.521
 ZNM  C36  N34  single    1.441  0.020  1.441
 ZNM  N34  C33  single    1.463  0.020  1.463
 ZNM  N34  C35  single    1.465  0.020  1.465
 ZNM  C33  C32  single    1.544  0.020  1.544
 ZNM  C8   C9   aromatic  1.404  0.020  1.404
 ZNM  C8   C7   aromatic  1.383  0.020  1.383
 ZNM  C35  C32  single    1.533  0.020  1.533
 ZNM  C9   C10  aromatic  1.383  0.020  1.383
 ZNM  C7   C6   aromatic  1.399  0.020  1.399
 ZNM  C32  N31  single    1.431  0.020  1.431
 ZNM  F40  C25  single    1.337  0.020  1.337
 ZNM  C10  C11  aromatic  1.392  0.020  1.392
 ZNM  C26  C25  aromatic  1.377  0.020  1.377
 ZNM  C26  C27  aromatic  1.402  0.020  1.402
 ZNM  C6   C11  aromatic  1.415  0.020  1.415
 ZNM  C6   C5   aromatic  1.429  0.020  1.429
 ZNM  C11  N12  aromatic  1.367  0.020  1.367
 ZNM  C25  C24  aromatic  1.389  0.020  1.389
 ZNM  N31  C27  single    1.364  0.020  1.364
 ZNM  C5   C4   single    1.488  0.020  1.488
 ZNM  C5   C14  aromatic  1.360  0.020  1.360
 ZNM  C4   C2   single    1.530  0.020  1.530
 ZNM  C27  C28  aromatic  1.402  0.020  1.402
 ZNM  F22  C19  single    1.368  0.020  1.368
 ZNM  N12  C14  aromatic  1.368  0.020  1.368
 ZNM  C14  C15  single    1.495  0.020  1.495
 ZNM  C24  C15  single    1.509  0.020  1.509
 ZNM  C24  C29  aromatic  1.390  0.020  1.390
 ZNM  F23  C19  single    1.368  0.020  1.368
 ZNM  C2   N17  single    1.469  0.020  1.469
 ZNM  C2   C1   single    1.530  0.020  1.530
 ZNM  N17  C15  single    1.464  0.020  1.464
 ZNM  N17  C18  single    1.447  0.020  1.447
 ZNM  C28  C29  aromatic  1.375  0.020  1.375
 ZNM  C19  C18  single    1.519  0.020  1.519
 ZNM  C19  C20  single    1.517  0.020  1.517
 ZNM  C29  F30  single    1.343  0.020  1.343
 ZNM  C20  O21  single    1.403  0.020  1.403
 ZNM  C4   H1   single    0.970  0.020  1.090
 ZNM  C4   H2   single    0.970  0.020  1.090
 ZNM  C7   H3   single    0.930  0.020  1.080
 ZNM  C8   H4   single    0.930  0.020  1.080
 ZNM  C9   H5   single    0.930  0.020  1.080
 ZNM  C10  H6   single    0.930  0.020  1.080
 ZNM  C1   H7   single    0.970  0.020  1.090
 ZNM  C1   H8   single    0.970  0.020  1.090
 ZNM  C1   H9   single    0.970  0.020  1.090
 ZNM  C2   H10  single    0.970  0.020  1.090
 ZNM  N12  H11  single    0.860  0.020  1.020
 ZNM  C15  H12  single    0.970  0.020  1.090
 ZNM  C18  H14  single    0.970  0.020  1.090
 ZNM  C18  H15  single    0.970  0.020  1.090
 ZNM  C20  H16  single    0.970  0.020  1.090
 ZNM  C20  H17  single    0.970  0.020  1.090
 ZNM  O21  H18  single    0.850  0.020  0.980
 ZNM  C26  H19  single    0.930  0.020  1.080
 ZNM  C28  H20  single    0.930  0.020  1.080
 ZNM  N31  H21  single    0.890  0.020  1.040
 ZNM  C32  H22  single    0.970  0.020  1.090
 ZNM  C33  H23  single    0.970  0.020  1.090
 ZNM  C33  H24  single    0.970  0.020  1.090
 ZNM  C35  H26  single    0.970  0.020  1.090
 ZNM  C35  H27  single    0.970  0.020  1.090
 ZNM  C36  H28  single    0.970  0.020  1.090
 ZNM  C36  H29  single    0.970  0.020  1.090
 ZNM  C37  H30  single    0.970  0.020  1.090
 ZNM  C37  H31  single    0.970  0.020  1.090
 ZNM  C38  H32  single    0.970  0.020  1.090
 ZNM  C38  H33  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
 ZNM  H2   C4   H1   106.50  3.000
 ZNM  H2   C4   C2   109.59  3.000
 ZNM  H1   C4   C2   109.47  3.000
 ZNM  H2   C4   C5   111.42  3.000
 ZNM  H1   C4   C5   110.94  3.000
 ZNM  C2   C4   C5   108.89  3.000
 ZNM  C15  C14  N12  124.17  3.000
 ZNM  C15  C14  C5   125.61  3.000
 ZNM  N12  C14  C5   110.21  3.000
 ZNM  C6   C5   C14  106.65  3.000
 ZNM  C14  C5   C4   121.55  3.000
 ZNM  C6   C5   C4   131.80  3.000
 ZNM  C7   C6   C11  119.09  3.000
 ZNM  C11  C6   C5   106.67  3.000
 ZNM  C7   C6   C5   134.24  3.000
 ZNM  N12  C11  C10  130.42  3.000
 ZNM  N12  C11  C6   107.52  3.000
 ZNM  C10  C11  C6   122.06  3.000
 ZNM  H3   C7   C8   120.49  3.000
 ZNM  H3   C7   C6   120.51  3.000
 ZNM  C8   C7   C6   119.00  3.000
 ZNM  H4   C8   C9   119.27  3.000
 ZNM  H4   C8   C7   119.73  3.000
 ZNM  C9   C8   C7   121.00  3.000
 ZNM  H5   C9   C10  119.32  3.000
 ZNM  H5   C9   C8   119.38  3.000
 ZNM  C10  C9   C8   121.29  3.000
 ZNM  H6   C10  C9   121.11  3.000
 ZNM  H6   C10  C11  121.33  3.000
 ZNM  C9   C10  C11  117.56  3.000
 ZNM  H10  C2   N17  106.15  3.000
 ZNM  H10  C2   C1   107.53  3.000
 ZNM  N17  C2   C1   114.05  3.000
 ZNM  H10  C2   C4   107.60  3.000
 ZNM  C1   C2   C4   111.72  3.000
 ZNM  N17  C2   C4   109.43  3.000
 ZNM  H11  N12  C11  125.39  3.000
 ZNM  H11  N12  C14  125.65  3.000
 ZNM  C11  N12  C14  108.95  3.000
 ZNM  H12  C15  C24  107.40  3.000
 ZNM  H12  C15  N17  111.10  3.000
 ZNM  C24  C15  N17  111.63  3.000
 ZNM  H12  C15  C14  107.36  3.000
 ZNM  N17  C15  C14  108.04  3.000
 ZNM  C24  C15  C14  111.25  3.000
 ZNM  C18  N17  C15  114.46  3.000
 ZNM  C18  N17  C2   112.96  3.000
 ZNM  C15  N17  C2   114.46  3.000
 ZNM  H15  C18  H14  105.23  3.000
 ZNM  H15  C18  C19  107.19  3.000
 ZNM  H14  C18  C19  108.20  3.000
 ZNM  H15  C18  N17  111.98  3.000
 ZNM  H14  C18  N17  111.78  3.000
 ZNM  C19  C18  N17  112.10  3.000
 ZNM  F23  C19  F22  105.30  3.000
 ZNM  F23  C19  C20  109.23  3.000
 ZNM  F22  C19  C20  107.27  3.000
 ZNM  C20  C19  C18  114.83  3.000
 ZNM  F23  C19  C18  109.70  3.000
 ZNM  F22  C19  C18  110.05  3.000
 ZNM  H17  C20  H16  107.15  3.000
 ZNM  H17  C20  O21  112.33  3.000
 ZNM  H16  C20  O21  112.52  3.000
 ZNM  H17  C20  C19  108.46  3.000
 ZNM  H16  C20  C19  107.99  3.000
 ZNM  O21  C20  C19  108.25  3.000
 ZNM  H18  O21  C20  108.26  3.000
 ZNM  C29  C24  C25  113.99  3.000
 ZNM  C29  C24  C15  123.28  3.000
 ZNM  C25  C24  C15  122.71  3.000
 ZNM  F40  C25  C26  117.34  3.000
 ZNM  C26  C25  C24  124.69  3.000
 ZNM  F40  C25  C24  117.96  3.000
 ZNM  H19  C26  C27  121.88  3.000
 ZNM  H19  C26  C25  119.01  3.000
 ZNM  C27  C26  C25  119.10  3.000
 ZNM  N31  C27  C28  119.71  3.000
 ZNM  C28  C27  C26  118.34  3.000
 ZNM  N31  C27  C26  121.94  3.000
 ZNM  H20  C28  C29  119.91  3.000
 ZNM  H20  C28  C27  120.78  3.000
 ZNM  C29  C28  C27  119.30  3.000
 ZNM  F30  C29  C28  117.19  3.000
 ZNM  F30  C29  C24  118.24  3.000
 ZNM  C28  C29  C24  124.56  3.000
 ZNM  H21  N31  C32  115.38  3.000
 ZNM  H21  N31  C27  115.26  3.000
 ZNM  C32  N31  C27  122.29  3.000
 ZNM  H22  C32  C35  111.44  3.000
 ZNM  H22  C32  C33  111.59  3.000
 ZNM  C35  C32  C33   85.70  3.000
 ZNM  H22  C32  N31  110.22  3.000
 ZNM  C35  C32  N31  115.96  3.000
 ZNM  C33  C32  N31  119.91  3.000
 ZNM  H24  C33  H23  108.94  3.000
 ZNM  H24  C33  N34  115.31  3.000
 ZNM  H23  C33  N34  113.69  3.000
 ZNM  H24  C33  C32  118.48  3.000
 ZNM  H23  C33  C32  110.88  3.000
 ZNM  N34  C33  C32   88.45  3.000
 ZNM  C36  N34  C35  118.20  3.000
 ZNM  C35  N34  C33   91.21  3.000
 ZNM  C36  N34  C33  117.46  3.000
 ZNM  H27  C35  H26  108.58  3.000
 ZNM  H27  C35  N34  113.15  3.000
 ZNM  H26  C35  N34  115.98  3.000
 ZNM  H27  C35  C32  111.47  3.000
 ZNM  H26  C35  C32  117.87  3.000
 ZNM  N34  C35  C32   88.81  3.000
 ZNM  H29  C36  H28  106.67  3.000
 ZNM  H29  C36  C37  109.81  3.000
 ZNM  H28  C36  C37  109.38  3.000
 ZNM  H29  C36  N34  107.89  3.000
 ZNM  H28  C36  N34  111.39  3.000
 ZNM  C37  C36  N34  111.56  3.000
 ZNM  H31  C37  H30  106.49  3.000
 ZNM  H31  C37  C38  106.61  3.000
 ZNM  H30  C37  C38  110.42  3.000
 ZNM  H31  C37  C36  109.91  3.000
 ZNM  H30  C37  C36  109.93  3.000
 ZNM  C38  C37  C36  113.21  3.000
 ZNM  H33  C38  H32  108.57  3.000
 ZNM  H33  C38  F39  107.59  3.000
 ZNM  H32  C38  F39  107.82  3.000
 ZNM  H33  C38  C37  111.05  3.000
 ZNM  H32  C38  C37  111.04  3.000
 ZNM  F39  C38  C37  110.64  3.000
 ZNM  H9   C1   H8   107.43  3.000
 ZNM  H9   C1   H7   107.84  3.000
 ZNM  H8   C1   H7   107.21  3.000
 ZNM  H9   C1   C2   112.53  3.000
 ZNM  H8   C1   C2   109.92  3.000
 ZNM  H7   C1   C2   111.68  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
 ZNM  CONST_01  C7   C6   C5   C14   180.00   0.0  0
 ZNM  CONST_02  C11  C6   C5   C14     0.00   0.0  0
 ZNM  CONST_03  C10  C11  N12  C14   180.00   0.0  0
 ZNM  CONST_04  C6   C11  N12  C14     0.00   0.0  0
 ZNM  CONST_05  C8   C7   C6   C5    180.00   0.0  0
 ZNM  CONST_06  C10  C11  C6   C5    180.00   0.0  0
 ZNM  CONST_07  N12  C11  C6   C5      0.00   0.0  0
 ZNM  CONST_08  C11  N12  C14  C5      0.00   0.0  0
 ZNM  CONST_09  C9   C8   C7   C6      0.00   0.0  0
 ZNM  CONST_10  C9   C10  C11  C6      0.00   0.0  0
 ZNM  CONST_11  N12  C14  C5   C6      0.00   0.0  0
 ZNM  CONST_12  C8   C9   C10  C11     0.00   0.0  0
 ZNM  CONST_13  C8   C7   C6   C11     0.00   0.0  0
 ZNM  CONST_14  C10  C9   C8   C7      0.00   0.0  0
 ZNM  CONST_15  C10  C11  C6   C7      0.00   0.0  0
 ZNM  CONST_16  N12  C11  C6   C7    180.00   0.0  0
 ZNM  CONST_17  N12  C11  C10  C9    180.00   0.0  0
 ZNM  CONST_18  C27  C26  C25  C24     0.00   0.0  0
 ZNM  CONST_19  C27  C28  C29  C24     0.00   0.0  0
 ZNM  CONST_20  C28  C27  C26  C25     0.00   0.0  0
 ZNM  CONST_21  C28  C29  C24  C25     0.00   0.0  0
 ZNM  CONST_22  C29  C24  C25  C26     0.00   0.0  0
 ZNM  CONST_23  C29  C28  C27  C26     0.00   0.0  0
 ZNM  CONST_24  C26  C25  C24  C15   180.00   0.0  0
 ZNM  CONST_25  C28  C29  C24  C15   180.00   0.0  0
 ZNM  CONST_26  F40  C25  C24  C15     0.00   0.0  0
 ZNM  CONST_27  F30  C29  C24  C15     0.00   0.0  0
 ZNM  CONST_28  N31  C27  C26  C25   180.00   0.0  0
 ZNM  CONST_29  F30  C29  C24  C25   180.00   0.0  0
 ZNM  CONST_30  F40  C25  C26  C27   180.00   0.0  0
 ZNM  CONST_31  F30  C29  C28  C27   180.00   0.0  0
 ZNM  CONST_32  F40  C25  C24  C29   180.00   0.0  0
 ZNM  CONST_33  N31  C27  C28  C29   180.00   0.0  0
 ZNM  CONST_35  C32  N31  C27  C28   180.00   0.0  0
 ZNM  CONST_36  H3   C7   C6   C5      0.00   0.0  0
 ZNM  CONST_37  H11  N12  C14  C5    180.00   0.0  0
 ZNM  CONST_38  H4   C8   C7   C6    180.00   0.0  0
 ZNM  CONST_39  H6   C10  C11  C6    180.00   0.0  0
 ZNM  CONST_40  H5   C9   C10  C11   180.00   0.0  0
 ZNM  CONST_41  H19  C26  C25  C24   180.00   0.0  0
 ZNM  CONST_42  H20  C28  C29  C24   180.00   0.0  0
 ZNM  Var_01    C2   C4   C5   C14   -19.68  30.0  1
 ZNM  Var_02    C35  N34  C33  C32   -18.52  30.0  1
 ZNM  Var_03    C19  C18  N17  C2   -102.79  30.0  3
 ZNM  Var_04    C37  C36  N34  C33  -179.66  30.0  1
 ZNM  Var_05    F22  C19  C18  N17   -64.61  30.0  1
 ZNM  Var_06    C38  C37  C36  N34  -177.02  30.0  2
 ZNM  Var_07    O21  C20  C19  C18   -63.86  30.0  3
 ZNM  Var_08    F39  C38  C37  C36   -59.74  30.0  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
 ZNM  chir_01  C2   C4   N17  C1   positiv
 ZNM  chir_02  C15  N17  C14  C24  negativ
 ZNM  chir_03  C32  N31  C35  C33  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
 ZNM  plan-1  C15  0.020
 ZNM  plan-1  C24  0.020
 ZNM  plan-1  C25  0.020
 ZNM  plan-1  C26  0.020
 ZNM  plan-1  C27  0.020
 ZNM  plan-1  C28  0.020
 ZNM  plan-1  C29  0.020
 ZNM  plan-1  F30  0.020
 ZNM  plan-1  N31  0.020
 ZNM  plan-1  F40  0.020
 ZNM  plan-1  H19  0.020
 ZNM  plan-1  H20  0.020
 ZNM  plan-2  C4   0.020
 ZNM  plan-2  C14  0.020
 ZNM  plan-2  C5   0.020
 ZNM  plan-2  C6   0.020
 ZNM  plan-2  C11  0.020
 ZNM  plan-2  C7   0.020
 ZNM  plan-2  C8   0.020
 ZNM  plan-2  C9   0.020
 ZNM  plan-2  C10  0.020
 ZNM  plan-2  N12  0.020
 ZNM  plan-2  C15  0.020
 ZNM  plan-2  H3   0.020
 ZNM  plan-2  H4   0.020
 ZNM  plan-2  H5   0.020
 ZNM  plan-2  H6   0.020
 ZNM  plan-2  H11  0.020
 ZNM  plan-3  C27  0.020
 ZNM  plan-3  N31  0.020
 ZNM  plan-3  C32  0.020
 ZNM  plan-3  H21  0.020

