# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 05:58:27 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]pyrimidin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCN(CC1)Cc2ccc(Nc3ncc(F)c(n3)c4cc(F)c5nc(C)n(C(C)C)c5c4)nc2
#
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
 6ZV  6ZV  N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]pyrimidin-2-amine  ligand  69  37  .  2022-07-23  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_6ZV
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
 6ZV  C1   C  CH2   0  -0.283   -9.7734  -1.0302   0.5389
 6ZV  C2   C  CR6   0   0.585    0.4309  -0.8111  -0.5599
 6ZV  C3   C  CH3   0  -0.669  -11.2588  -0.7589   0.7156
 6ZV  C4   C  CR6   0   0.102    2.6077  -1.5283  -0.5620
 6ZV  C5   C  CR6   0   0.402    2.1820  -2.6571  -1.2558
 6ZV  C6   C  CR16  0  -0.146    0.8401  -2.7964  -1.5304
 6ZV  N2   N  NT    0  -0.407   -8.9462  -0.1536   1.3568
 6ZV  C10  C  CR16  0  -0.162   -3.7413   1.6098   0.1252
 6ZV  C    C  CR16  0  -0.396   -2.4163   1.3496   0.3866
 6ZV  C17  C  CR16  0  -0.354    4.4309   0.0637  -0.1569
 6ZV  C21  C  CR16  0  -0.501    4.8807  -2.3093   0.1651
 6ZV  C12  C  CR16  0  -0.108   -3.6267   0.0503  -1.6450
 6ZV  C16  C  CR6   0   0.062    4.0083  -1.2603  -0.1874
 6ZV  C11  C  CR6   0  -0.007   -4.3876   0.9499  -0.9221
 6ZV  C19  C  CR56  0  -0.054    6.6329  -0.7186   0.5692
 6ZV  C18  C  CR56  0   0.406    5.7453   0.3097   0.2171
 6ZV  C20  C  CR6   0   0.515    6.1696  -2.0287   0.5426
 6ZV  C8   C  CR6   0   0.509   -1.7457   0.4183  -0.4218
 6ZV  C23  C  CR5   0   0.453    7.7341   1.0822   0.7505
 6ZV  C31  C  CH2   0  -0.291   -8.0392   1.4424  -0.3266
 6ZV  C35  C  CH2   0  -0.287   -6.6989  -0.4354   0.3046
 6ZV  C32  C  CH2   0  -0.332   -8.9064   1.2293   0.9083
 6ZV  C34  C  CH2   0  -0.326   -7.5846  -0.6280   1.5299
 6ZV  C25  C  CH3   0  -0.778    8.8330   2.0505   0.9897
 6ZV  C27  C  CH3   0  -0.653    5.6939   3.0565  -1.3538
 6ZV  C28  C  CH3   0  -0.654    4.9016   3.2085   1.0549
 6ZV  N    N  N     0  -0.425   -2.3404  -0.2089  -1.4186
 6ZV  N1   N  N     0  -0.409   -0.0500  -1.8838  -1.1752
 6ZV  N24  N  N     0  -0.473    7.8569  -0.2126   0.8946
 6ZV  N3   N  N     0  -0.475    1.7067  -0.6107  -0.2375
 6ZV  N22  N  NR5   0  -0.547    6.4869   1.4604   0.3458
 6ZV  N30  N  NT    0  -0.414   -6.6876   0.9638  -0.0886
 6ZV  N7   N  NH1   0  -0.753   -0.4046   0.1960  -0.1601
 6ZV  F29  F  F     0  -0.306    6.9979  -3.0185   0.8971
 6ZV  F15  F  F     0  -0.296    3.0424  -3.5929  -1.6775
 6ZV  H69  H  HCH2  0   0.227   -9.5669  -2.0561   0.8543
 6ZV  H77  H  HCH2  0   0.197   -9.5262  -0.9910  -0.5322
 6ZV  H78  H  HCH3  0   0.229  -11.8426  -1.4968   0.1648
 6ZV  H79  H  HCH3  0   0.220  -11.5425  -0.8187   1.7671
 6ZV  H76  H  HCH3  0   0.223  -11.5480   0.2239   0.3425
 6ZV  H42  H  HCR6  0   0.294    0.4770  -3.6753  -2.0531
 6ZV  H41  H  HCR6  0   0.262   -4.2834   2.3188   0.7388
 6ZV  H68  H  HCR6  0   0.276   -1.9018   1.8449   1.2001
 6ZV  H39  H  HCR6  0   0.273    3.7441   0.8526  -0.4269
 6ZV  H40  H  HCR6  0   0.276    4.5482  -3.3373   0.1805
 6ZV  H38  H  HCR6  0   0.252   -4.0782  -0.4974  -2.4673
 6ZV  H44  H  HCH2  0   0.193   -8.4982   0.9467  -1.1998
 6ZV  H43  H  HCH2  0   0.237   -8.0013   2.5099  -0.5595
 6ZV  H65  H  HCH2  0   0.241   -5.6831  -0.7514   0.5516
 6ZV  H66  H  HCH2  0   0.193   -7.0399  -1.0829  -0.5229
 6ZV  H71  H  HCH2  0   0.240   -9.9171   1.5906   0.7108
 6ZV  H72  H  HCH2  0   0.229   -8.5093   1.8415   1.7252
 6ZV  H74  H  HCH2  0   0.227   -7.1372  -0.0811   2.3672
 6ZV  H73  H  HCH2  0   0.237   -7.6001  -1.6834   1.8101
 6ZV  H51  H  HCH3  0   0.269    9.0776   2.6089   0.0848
 6ZV  H52  H  HCH3  0   0.269    8.5770   2.7740   1.7650
 6ZV  H53  H  HCH3  0   0.279    9.7206   1.5102   1.3074
 6ZV  H57  H  HCH3  0   0.247    5.4471   4.1060  -1.5114
 6ZV  H58  H  HCH3  0   0.246    6.5381   2.8076  -1.9965
 6ZV  H59  H  HCH3  0   0.234    4.8357   2.4653  -1.6732
 6ZV  H62  H  HCH3  0   0.233    3.9865   2.6562   0.8420
 6ZV  H60  H  HCH3  0   0.246    5.1770   3.0278   2.0938
 6ZV  H61  H  HCH3  0   0.248    4.6775   4.2691   0.9442
 6ZV  H63  H  HCH2  0   0.249   -5.9586   2.2532  -1.5262
 6ZV  H64  H  HCH2  0   0.210   -6.1314   0.6058  -2.1109
 6ZV  H67  H  HCH1  0   0.282    6.8906   3.4655   0.3537
 6ZV  H70  H  HNH1  0   0.414    0.0453   0.8770   0.4322
 6ZV  C14  C  CH2   0  -0.334   -5.8330   1.2058  -1.2338
 6ZV  C26  C  CH1   0  -0.144    6.0371   2.8323   0.1123

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
 6ZV  C32  N2   single    1.454  0.020  1.454
 6ZV  C32  C31  single    1.524  0.020  1.524
 6ZV  N2   C34  single    1.452  0.020  1.452
 6ZV  N2   C1   single    1.457  0.020  1.457
 6ZV  C31  N30  single    1.453  0.020  1.453
 6ZV  C34  C35  single    1.524  0.020  1.524
 6ZV  N30  C35  single    1.453  0.020  1.453
 6ZV  N30  C14  single    1.449  0.020  1.449
 6ZV  C1   C3   single    1.520  0.020  1.520
 6ZV  C12  N    aromatic  1.332  0.020  1.332
 6ZV  C12  C11  aromatic  1.382  0.020  1.382
 6ZV  N    C8   aromatic  1.319  0.020  1.319
 6ZV  C14  C11  single    1.501  0.020  1.501
 6ZV  C11  C10  aromatic  1.396  0.020  1.396
 6ZV  C8   N7   single    1.384  0.020  1.384
 6ZV  C8   C    aromatic  1.404  0.020  1.404
 6ZV  N7   C2   single    1.368  0.020  1.368
 6ZV  C10  C    aromatic  1.375  0.020  1.375
 6ZV  N1   C2   aromatic  1.327  0.020  1.327
 6ZV  N1   C6   aromatic  1.323  0.020  1.323
 6ZV  C2   N3   aromatic  1.331  0.020  1.331
 6ZV  C6   C5   aromatic  1.377  0.020  1.377
 6ZV  N3   C4   aromatic  1.326  0.020  1.326
 6ZV  C4   C5   aromatic  1.392  0.020  1.392
 6ZV  C4   C16  single    1.474  0.020  1.474
 6ZV  C5   F15  single    1.339  0.020  1.339
 6ZV  C28  C26  single    1.523  0.020  1.523
 6ZV  C27  C26  single    1.522  0.020  1.522
 6ZV  C17  C16  aromatic  1.390  0.020  1.390
 6ZV  C17  C18  aromatic  1.389  0.020  1.389
 6ZV  C16  C21  aromatic  1.409  0.020  1.409
 6ZV  C26  N22  single    1.463  0.020  1.463
 6ZV  C18  N22  aromatic  1.375  0.020  1.375
 6ZV  C18  C19  aromatic  1.403  0.020  1.403
 6ZV  C21  C20  aromatic  1.372  0.020  1.372
 6ZV  N22  C23  aromatic  1.365  0.020  1.365
 6ZV  C20  C19  aromatic  1.390  0.020  1.390
 6ZV  C20  F29  single    1.339  0.020  1.339
 6ZV  C19  N24  aromatic  1.364  0.020  1.364
 6ZV  C23  N24  aromatic  1.309  0.020  1.309
 6ZV  C23  C25  single    1.484  0.020  1.484
 6ZV  C1   H69  single    0.970  0.020  1.090
 6ZV  C1   H77  single    0.970  0.020  1.090
 6ZV  C3   H78  single    0.970  0.020  1.090
 6ZV  C3   H79  single    0.970  0.020  1.090
 6ZV  C3   H76  single    0.970  0.020  1.090
 6ZV  C6   H42  single    0.930  0.020  1.080
 6ZV  C10  H41  single    0.930  0.020  1.080
 6ZV  C    H68  single    0.930  0.020  1.080
 6ZV  C17  H39  single    0.930  0.020  1.080
 6ZV  C21  H40  single    0.930  0.020  1.080
 6ZV  C12  H38  single    0.930  0.020  1.080
 6ZV  C31  H44  single    0.970  0.020  1.090
 6ZV  C31  H43  single    0.970  0.020  1.090
 6ZV  C35  H65  single    0.970  0.020  1.090
 6ZV  C35  H66  single    0.970  0.020  1.090
 6ZV  C32  H71  single    0.970  0.020  1.090
 6ZV  C32  H72  single    0.970  0.020  1.090
 6ZV  C34  H74  single    0.970  0.020  1.090
 6ZV  C34  H73  single    0.970  0.020  1.090
 6ZV  C25  H51  single    0.970  0.020  1.090
 6ZV  C25  H52  single    0.970  0.020  1.090
 6ZV  C25  H53  single    0.970  0.020  1.090
 6ZV  C27  H57  single    0.970  0.020  1.090
 6ZV  C27  H58  single    0.970  0.020  1.090
 6ZV  C27  H59  single    0.970  0.020  1.090
 6ZV  C28  H62  single    0.970  0.020  1.090
 6ZV  C28  H60  single    0.970  0.020  1.090
 6ZV  C28  H61  single    0.970  0.020  1.090
 6ZV  C14  H63  single    0.970  0.020  1.090
 6ZV  C14  H64  single    0.970  0.020  1.090
 6ZV  C26  H67  single    0.970  0.020  1.090
 6ZV  N7   H70  single    0.860  0.020  1.020

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
 6ZV  H77  C1   H69  105.79  3.000
 6ZV  H77  C1   N2   113.44  3.000
 6ZV  H69  C1   N2   107.19  3.000
 6ZV  H77  C1   C3   109.05  3.000
 6ZV  H69  C1   C3   108.58  3.000
 6ZV  N2   C1   C3   112.46  3.000
 6ZV  N7   C2   N3   113.81  3.000
 6ZV  N3   C2   N1   125.55  3.000
 6ZV  N7   C2   N1   120.62  3.000
 6ZV  H76  C3   H79  108.08  3.000
 6ZV  H76  C3   H78  107.16  3.000
 6ZV  H79  C3   H78  108.10  3.000
 6ZV  H76  C3   C1   112.35  3.000
 6ZV  H79  C3   C1   110.88  3.000
 6ZV  H78  C3   C1   110.10  3.000
 6ZV  N3   C4   C16  117.22  3.000
 6ZV  C16  C4   C5   124.37  3.000
 6ZV  N3   C4   C5   118.38  3.000
 6ZV  F15  C5   C6   119.52  3.000
 6ZV  F15  C5   C4   121.82  3.000
 6ZV  C6   C5   C4   118.66  3.000
 6ZV  H42  C6   N1   117.57  3.000
 6ZV  H42  C6   C5   120.27  3.000
 6ZV  N1   C6   C5   122.16  3.000
 6ZV  C34  N2   C32  108.76  3.000
 6ZV  C34  N2   C1   113.75  3.000
 6ZV  C32  N2   C1   114.49  3.000
 6ZV  H41  C10  C11  120.17  3.000
 6ZV  H41  C10  C    119.89  3.000
 6ZV  C11  C10  C    119.94  3.000
 6ZV  H68  C    C8   120.61  3.000
 6ZV  H68  C    C10  120.94  3.000
 6ZV  C8   C    C10  118.44  3.000
 6ZV  H39  C17  C18  122.66  3.000
 6ZV  H39  C17  C16  119.79  3.000
 6ZV  C18  C17  C16  117.54  3.000
 6ZV  H40  C21  C20  118.67  3.000
 6ZV  H40  C21  C16  121.42  3.000
 6ZV  C20  C21  C16  119.88  3.000
 6ZV  H38  C12  N    115.60  3.000
 6ZV  H38  C12  C11  119.69  3.000
 6ZV  N    C12  C11  124.71  3.000
 6ZV  C21  C16  C17  121.02  3.000
 6ZV  C21  C16  C4   121.09  3.000
 6ZV  C17  C16  C4   117.86  3.000
 6ZV  C14  C11  C12  122.18  3.000
 6ZV  C14  C11  C10  121.40  3.000
 6ZV  C12  C11  C10  116.42  3.000
 6ZV  N24  C19  C20  130.80  3.000
 6ZV  N24  C19  C18  110.83  3.000
 6ZV  C20  C19  C18  118.36  3.000
 6ZV  N22  C18  C19  104.39  3.000
 6ZV  C19  C18  C17  122.45  3.000
 6ZV  N22  C18  C17  133.16  3.000
 6ZV  F29  C20  C19  119.06  3.000
 6ZV  F29  C20  C21  120.20  3.000
 6ZV  C19  C20  C21  120.74  3.000
 6ZV  N7   C8   N    120.21  3.000
 6ZV  N7   C8   C    117.42  3.000
 6ZV  N    C8   C    122.35  3.000
 6ZV  N22  C23  N24  113.12  3.000
 6ZV  N24  C23  C25  123.94  3.000
 6ZV  N22  C23  C25  122.94  3.000
 6ZV  H43  C31  H44  106.52  3.000
 6ZV  H43  C31  N30  108.91  3.000
 6ZV  H44  C31  N30  111.61  3.000
 6ZV  H43  C31  C32  109.20  3.000
 6ZV  H44  C31  C32  109.97  3.000
 6ZV  N30  C31  C32  110.51  3.000
 6ZV  H66  C35  H65  106.67  3.000
 6ZV  H66  C35  N30  111.35  3.000
 6ZV  H65  C35  N30  109.42  3.000
 6ZV  H66  C35  C34  110.42  3.000
 6ZV  H65  C35  C34  108.79  3.000
 6ZV  N30  C35  C34  110.10  3.000
 6ZV  H72  C32  H71  106.60  3.000
 6ZV  H72  C32  C31  108.66  3.000
 6ZV  H71  C32  C31  109.52  3.000
 6ZV  H72  C32  N2   108.14  3.000
 6ZV  H71  C32  N2   110.19  3.000
 6ZV  C31  C32  N2   113.48  3.000
 6ZV  H73  C34  H74  106.99  3.000
 6ZV  H73  C34  C35  109.67  3.000
 6ZV  H74  C34  C35  108.30  3.000
 6ZV  H73  C34  N2   109.45  3.000
 6ZV  H74  C34  N2   108.12  3.000
 6ZV  C35  C34  N2   114.06  3.000
 6ZV  H53  C25  H52  108.28  3.000
 6ZV  H53  C25  H51  108.28  3.000
 6ZV  H52  C25  H51  107.62  3.000
 6ZV  H53  C25  C23  109.12  3.000
 6ZV  H52  C25  C23  111.93  3.000
 6ZV  H51  C25  C23  111.49  3.000
 6ZV  H59  C27  H58  108.26  3.000
 6ZV  H59  C27  H57  107.56  3.000
 6ZV  H58  C27  H57  108.07  3.000
 6ZV  H59  C27  C26  112.32  3.000
 6ZV  H58  C27  C26  111.08  3.000
 6ZV  H57  C27  C26  109.40  3.000
 6ZV  H61  C28  H60  108.07  3.000
 6ZV  H61  C28  H62  107.50  3.000
 6ZV  H60  C28  H62  108.32  3.000
 6ZV  H61  C28  C26  109.32  3.000
 6ZV  H60  C28  C26  111.14  3.000
 6ZV  H62  C28  C26  112.33  3.000
 6ZV  C8   N    C12  118.13  3.000
 6ZV  C6   N1   C2   116.00  3.000
 6ZV  C23  N24  C19  104.87  3.000
 6ZV  C4   N3   C2   119.19  3.000
 6ZV  C26  N22  C23  126.04  3.000
 6ZV  C23  N22  C18  106.79  3.000
 6ZV  C26  N22  C18  127.17  3.000
 6ZV  C14  N30  C35  112.28  3.000
 6ZV  C14  N30  C31  111.34  3.000
 6ZV  C35  N30  C31  110.74  3.000
 6ZV  H70  N7   C8   115.77  3.000
 6ZV  H70  N7   C2   113.34  3.000
 6ZV  C8   N7   C2   130.88  3.000
 6ZV  H64  C14  H63  106.07  3.000
 6ZV  H64  C14  N30  112.20  3.000
 6ZV  H63  C14  N30  107.64  3.000
 6ZV  H64  C14  C11  109.44  3.000
 6ZV  H63  C14  C11  109.21  3.000
 6ZV  N30  C14  C11  112.05  3.000
 6ZV  H67  C26  N22  105.59  3.000
 6ZV  H67  C26  C28  107.66  3.000
 6ZV  N22  C26  C28  111.24  3.000
 6ZV  H67  C26  C27  107.71  3.000
 6ZV  N22  C26  C27  111.18  3.000
 6ZV  C28  C26  C27  113.05  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
 6ZV  CONST_01  C5   C6   N1   C2      0.00   0.0  0
 6ZV  CONST_02  C5   C4   N3   C2      0.00   0.0  0
 6ZV  CONST_03  C16  C4   N3   C2    180.00   0.0  0
 6ZV  CONST_04  N1   C2   N3   C4      0.00   0.0  0
 6ZV  CONST_05  N1   C6   C5   C4      0.00   0.0  0
 6ZV  CONST_06  C18  C17  C16  C4    180.00   0.0  0
 6ZV  CONST_07  C20  C21  C16  C4    180.00   0.0  0
 6ZV  CONST_10  N3   C2   N1   C6      0.00   0.0  0
 6ZV  CONST_11  N3   C4   C5   C6      0.00   0.0  0
 6ZV  CONST_12  C16  C4   C5   C6    180.00   0.0  0
 6ZV  CONST_13  N    C12  C11  C10     0.00   0.0  0
 6ZV  CONST_14  N    C8   C    C10     0.00   0.0  0
 6ZV  CONST_15  C12  N    C8   C       0.00   0.0  0
 6ZV  CONST_16  C12  C11  C10  C       0.00   0.0  0
 6ZV  CONST_18  C20  C21  C16  C17     0.00   0.0  0
 6ZV  CONST_19  C23  N22  C18  C17   180.00   0.0  0
 6ZV  CONST_20  C20  C19  C18  C17     0.00   0.0  0
 6ZV  CONST_21  N24  C19  C18  C17   180.00   0.0  0
 6ZV  CONST_23  C18  C17  C16  C21     0.00   0.0  0
 6ZV  CONST_24  C18  C19  C20  C21     0.00   0.0  0
 6ZV  CONST_25  N24  C19  C20  C21   180.00   0.0  0
 6ZV  CONST_26  N22  C18  C17  C16   180.00   0.0  0
 6ZV  CONST_27  C19  C18  C17  C16     0.00   0.0  0
 6ZV  CONST_28  C19  C20  C21  C16     0.00   0.0  0
 6ZV  CONST_29  C8   N    C12  C11     0.00   0.0  0
 6ZV  CONST_30  C8   C    C10  C11     0.00   0.0  0
 6ZV  CONST_31  C23  N22  C18  C19     0.00   0.0  0
 6ZV  CONST_32  N22  C23  N24  C19     0.00   0.0  0
 6ZV  CONST_33  N24  C23  N22  C18     0.00   0.0  0
 6ZV  CONST_34  C23  N24  C19  C18     0.00   0.0  0
 6ZV  CONST_35  N22  C18  C19  C20   180.00   0.0  0
 6ZV  CONST_36  C23  N24  C19  C20   180.00   0.0  0
 6ZV  CONST_37  N22  C18  C19  N24     0.00   0.0  0
 6ZV  CONST_38  N7   C2   N3   C4    180.00   0.0  0
 6ZV  CONST_39  N7   C2   N1   C6    180.00   0.0  0
 6ZV  CONST_40  N7   C8   C    C10   180.00   0.0  0
 6ZV  CONST_41  C14  C11  C10  C     180.00   0.0  0
 6ZV  CONST_42  C26  N22  C18  C17     0.00   0.0  0
 6ZV  CONST_43  N7   C8   N    C12   180.00   0.0  0
 6ZV  CONST_44  F15  C5   C4   C16     0.00   0.0  0
 6ZV  CONST_45  F29  C20  C21  C16   180.00   0.0  0
 6ZV  CONST_46  C26  N22  C18  C19   180.00   0.0  0
 6ZV  CONST_47  C25  C23  N24  C19   180.00   0.0  0
 6ZV  CONST_48  C25  C23  N22  C18   180.00   0.0  0
 6ZV  CONST_49  F29  C20  C19  C18   180.00   0.0  0
 6ZV  CONST_50  N    C12  C11  C14   180.00   0.0  0
 6ZV  CONST_51  N24  C23  N22  C26   180.00   0.0  0
 6ZV  CONST_52  F15  C5   C6   N1    180.00   0.0  0
 6ZV  CONST_53  F29  C20  C19  N24     0.00   0.0  0
 6ZV  CONST_54  F15  C5   C4   N3    180.00   0.0  0
 6ZV  CONST_55  H42  C6   N1   C2    180.00   0.0  0
 6ZV  CONST_56  H39  C17  C16  C4      0.00   0.0  0
 6ZV  CONST_57  H40  C21  C16  C4      0.00   0.0  0
 6ZV  CONST_58  H38  C12  C11  C10   180.00   0.0  0
 6ZV  CONST_59  H41  C10  C11  C12   180.00   0.0  0
 6ZV  CONST_60  H68  C    C10  C11   180.00   0.0  0
 6ZV  Var_01    N30  C31  C32  N2    -56.21  30.0  1
 6ZV  Var_02    N30  C35  C34  N2     56.00  30.0  1
 6ZV  Var_03    C34  N2   C32  C31    53.26  30.0  1
 6ZV  Var_04    C34  C35  N30  C31   -56.18  30.0  1
 6ZV  Var_05    C32  N2   C34  C35   -53.43  30.0  1
 6ZV  Var_06    C32  C31  N30  C35    56.59  30.0  1
 6ZV  Var_07    N    C8   N7   C2    -17.02  30.0  2
 6ZV  Var_08    N30  C14  C11  C10   -56.52  30.0  2
 6ZV  Var_09    C31  N30  C14  C11   169.65  30.0  1
 6ZV  Var_10    N1   C2   N7   C8     -9.24  30.0  2
 6ZV  Var_11    C28  C26  N22  C18    61.34  30.0  2
 6ZV  Var_12    H51  C25  C23  N24   118.82  30.0  2
 6ZV  Var_13    H78  C3   C1   N2   -174.45  30.0  3
 6ZV  Var_14    H62  C28  C26  N22   -67.96  30.0  3
 6ZV  Var_15    H57  C27  C26  N22  -175.08  30.0  3

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
 6ZV  plan-1  C10  0.020
 6ZV  plan-1  C    0.020
 6ZV  plan-1  C12  0.020
 6ZV  plan-1  C11  0.020
 6ZV  plan-1  C8   0.020
 6ZV  plan-1  N    0.020
 6ZV  plan-1  N7   0.020
 6ZV  plan-1  H41  0.020
 6ZV  plan-1  H68  0.020
 6ZV  plan-1  H38  0.020
 6ZV  plan-1  C14  0.020
 6ZV  plan-2  C2   0.020
 6ZV  plan-2  C4   0.020
 6ZV  plan-2  C5   0.020
 6ZV  plan-2  C6   0.020
 6ZV  plan-2  C16  0.020
 6ZV  plan-2  N1   0.020
 6ZV  plan-2  N3   0.020
 6ZV  plan-2  N7   0.020
 6ZV  plan-2  F15  0.020
 6ZV  plan-2  H42  0.020
 6ZV  plan-3  C4   0.020
 6ZV  plan-3  C17  0.020
 6ZV  plan-3  C21  0.020
 6ZV  plan-3  C16  0.020
 6ZV  plan-3  C19  0.020
 6ZV  plan-3  C18  0.020
 6ZV  plan-3  C20  0.020
 6ZV  plan-3  C23  0.020
 6ZV  plan-3  C25  0.020
 6ZV  plan-3  N24  0.020
 6ZV  plan-3  N22  0.020
 6ZV  plan-3  F29  0.020
 6ZV  plan-3  H39  0.020
 6ZV  plan-3  H40  0.020
 6ZV  plan-3  C26  0.020

