# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 03:26:50 2021
#   Inital geometry file: a 115 line input string
#   Ligand name: 3-(pyridin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cc(cc(c1)c2ccccn2)C(=O)Nc3cccc(c3)c4[nH]nnn4
#
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
 MZV  MZV  3-(pyridin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide  ligand  43  30  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MZV
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
 MZV  C11  C  CR6   0   0.124  18.4373  89.6010  19.7340
 MZV  C16  C  CR16  0  -0.149  18.0758  91.6161  22.8964
 MZV  C15  C  CR16  0  -0.323  19.3110  92.2442  22.8926
 MZV  C14  C  CR16  0  -0.069  20.1753  91.9718  21.8419
 MZV  C22  C  CR6   0   0.075  23.9767  90.5642  14.5971
 MZV  C23  C  CR5   0   0.512  25.3069  90.9509  15.0494
 MZV  C20  C  CR6   0   0.432  21.7288  89.8802  15.1748
 MZV  C02  C  C     0   0.547  19.5973  89.0561  16.1448
 MZV  C03  C  CR6   0  -0.000  18.8985  88.9094  17.4602
 MZV  C04  C  CR16  0  -0.309  17.9411  87.9069  17.5668
 MZV  C05  C  CR6   0  -0.151  17.2558  87.7393  18.7596
 MZV  C06  C  CT    0   1.062  16.2844  86.6055  18.8899
 MZV  C10  C  CR16  0  -0.361  17.5018  88.5761  19.8386
 MZV  C12  C  CR6   0   0.238  18.7022  90.5217  20.8628
 MZV  C17  C  CR16  0  -0.336  17.7615  90.7441  21.8668
 MZV  C18  C  CR16  0  -0.336  19.1376  89.7506  18.5394
 MZV  C21  C  CR16  0  -0.407  23.0146  90.2618  15.5522
 MZV  C28  C  CR16  0  -0.299  23.6589  90.4922  13.2429
 MZV  C29  C  CR16  0  -0.230  22.3783  90.1202  12.8731
 MZV  C30  C  CR16  0  -0.308  21.4094  89.8129  13.8172
 MZV  F07  F  F     0  -0.306  15.6037  86.3987  17.7576
 MZV  F08  F  F     0  -0.312  16.9118  85.4562  19.1789
 MZV  F09  F  F     0  -0.303  15.3868  86.8124  19.8577
 MZV  N13  N  N     0  -0.430  19.8830  91.1371  20.8562
 MZV  N19  N  NH1   0  -0.769  20.8369  89.6018  16.2128
 MZV  N24  N  NR15  0  -0.508  26.3624  91.2300  14.2795
 MZV  N25  N  N     0  -0.070  27.3914  91.5375  15.0485
 MZV  N26  N  N     0  -0.137  26.9798  91.4497  16.2512
 MZV  N27  N  N     0  -0.344  25.7004  91.0907  16.2961
 MZV  O01  O  O     0  -0.450  19.0687  88.6861  15.1129
 MZV  H1   H  HCR6  0   0.280  17.3596  91.8062  23.6846
 MZV  H2   H  HCR6  0   0.276  19.5991  92.9308  23.6763
 MZV  H3   H  HCR6  0   0.267  21.1480  92.4483  21.7967
 MZV  H4   H  HCR6  0   0.283  17.7473  87.2622  16.7197
 MZV  H5   H  HCR6  0   0.278  16.9745  88.4262  20.7708
 MZV  H6   H  HCR6  0   0.275  16.7933  90.2633  21.8440
 MZV  H7   H  HCR6  0   0.271  19.8499  90.5622  18.4678
 MZV  H8   H  HCR6  0   0.282  23.2696  90.3233  16.6034
 MZV  H9   H  HCR6  0   0.257  24.3867  90.7209  12.4756
 MZV  H10  H  HCR6  0   0.274  22.1219  90.0647  11.8238
 MZV  H11  H  HCR6  0   0.292  20.4252  89.5251  13.4887
 MZV  H12  H  HNH1  0   0.430  21.2155  89.7525  17.1352
 MZV  H13  H  HNR5  0   0.452  26.4622  91.2291  13.2742

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
 MZV  C29  C28  aromatic  1.384  0.020  1.384
 MZV  C29  C30  aromatic  1.387  0.020  1.387
 MZV  C28  C22  aromatic  1.393  0.020  1.393
 MZV  C30  C20  aromatic  1.396  0.020  1.396
 MZV  N24  N25  aromatic  1.321  0.020  1.321
 MZV  N24  C23  aromatic  1.336  0.020  1.336
 MZV  C22  C23  single    1.457  0.020  1.457
 MZV  C22  C21  aromatic  1.389  0.020  1.389
 MZV  N25  N26  aromatic  1.274  0.020  1.274
 MZV  C23  N27  aromatic  1.315  0.020  1.315
 MZV  C20  C21  aromatic  1.393  0.020  1.393
 MZV  C20  N19  single    1.397  0.020  1.397
 MZV  O01  C02  double    1.217  0.020  1.217
 MZV  N26  N27  aromatic  1.330  0.020  1.330
 MZV  C02  N19  single    1.356  0.020  1.356
 MZV  C02  C03  single    1.497  0.020  1.497
 MZV  C03  C04  aromatic  1.390  0.020  1.390
 MZV  C03  C18  aromatic  1.389  0.020  1.389
 MZV  C04  C05  aromatic  1.386  0.020  1.386
 MZV  F07  C06  single    1.337  0.020  1.337
 MZV  C18  C11  aromatic  1.393  0.020  1.393
 MZV  C05  C06  single    1.499  0.020  1.499
 MZV  C05  C10  aromatic  1.387  0.020  1.387
 MZV  C06  F08  single    1.341  0.020  1.341
 MZV  C06  F09  single    1.336  0.020  1.336
 MZV  C11  C10  aromatic  1.392  0.020  1.392
 MZV  C11  C12  single    1.480  0.020  1.480
 MZV  C12  N13  aromatic  1.332  0.020  1.332
 MZV  C12  C17  aromatic  1.394  0.020  1.394
 MZV  N13  C14  aromatic  1.324  0.020  1.324
 MZV  C17  C16  aromatic  1.385  0.020  1.385
 MZV  C14  C15  aromatic  1.388  0.020  1.388
 MZV  C16  C15  aromatic  1.386  0.020  1.386
 MZV  C16  H1   single    0.930  0.020  1.080
 MZV  C15  H2   single    0.930  0.020  1.080
 MZV  C14  H3   single    0.930  0.020  1.080
 MZV  C04  H4   single    0.930  0.020  1.080
 MZV  C10  H5   single    0.930  0.020  1.080
 MZV  C17  H6   single    0.930  0.020  1.080
 MZV  C18  H7   single    0.930  0.020  1.080
 MZV  C21  H8   single    0.930  0.020  1.080
 MZV  C28  H9   single    0.930  0.020  1.080
 MZV  C29  H10  single    0.930  0.020  1.080
 MZV  C30  H11  single    0.930  0.020  1.080
 MZV  N19  H12  single    0.860  0.020  1.020
 MZV  N24  H13  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
 MZV  C18  C11  C12  119.82  3.000
 MZV  C12  C11  C10  121.40  3.000
 MZV  C18  C11  C10  118.78  3.000
 MZV  H1   C16  C17  120.13  3.000
 MZV  H1   C16  C15  120.83  3.000
 MZV  C17  C16  C15  119.04  3.000
 MZV  H2   C15  C14  120.51  3.000
 MZV  H2   C15  C16  121.57  3.000
 MZV  C14  C15  C16  117.93  3.000
 MZV  H3   C14  N13  116.36  3.000
 MZV  H3   C14  C15  120.28  3.000
 MZV  N13  C14  C15  123.36  3.000
 MZV  C28  C22  C21  119.95  3.000
 MZV  C21  C22  C23  118.47  3.000
 MZV  C28  C22  C23  121.58  3.000
 MZV  N27  C23  N24  106.72  3.000
 MZV  N27  C23  C22  126.56  3.000
 MZV  N24  C23  C22  126.71  3.000
 MZV  N19  C20  C30  124.54  3.000
 MZV  N19  C20  C21  116.27  3.000
 MZV  C30  C20  C21  119.19  3.000
 MZV  O01  C02  N19  124.19  3.000
 MZV  N19  C02  C03  114.97  3.000
 MZV  O01  C02  C03  120.84  3.000
 MZV  C18  C03  C04  119.71  3.000
 MZV  C18  C03  C02  122.89  3.000
 MZV  C04  C03  C02  117.36  3.000
 MZV  H4   C04  C05  120.87  3.000
 MZV  H4   C04  C03  119.54  3.000
 MZV  C05  C04  C03  119.59  3.000
 MZV  C10  C05  C06  120.23  3.000
 MZV  C10  C05  C04  120.58  3.000
 MZV  C06  C05  C04  119.14  3.000
 MZV  F09  C06  F08  106.92  3.000
 MZV  F09  C06  F07  107.18  3.000
 MZV  F08  C06  F07  106.75  3.000
 MZV  F09  C06  C05  112.41  3.000
 MZV  F08  C06  C05  111.33  3.000
 MZV  F07  C06  C05  111.92  3.000
 MZV  H5   C10  C05  120.02  3.000
 MZV  H5   C10  C11  119.64  3.000
 MZV  C05  C10  C11  120.33  3.000
 MZV  N13  C12  C17  121.89  3.000
 MZV  C17  C12  C11  121.85  3.000
 MZV  N13  C12  C11  116.25  3.000
 MZV  H6   C17  C12  121.21  3.000
 MZV  H6   C17  C16  119.91  3.000
 MZV  C12  C17  C16  118.86  3.000
 MZV  H7   C18  C03  121.07  3.000
 MZV  H7   C18  C11  117.91  3.000
 MZV  C03  C18  C11  120.98  3.000
 MZV  H8   C21  C20  119.70  3.000
 MZV  H8   C21  C22  119.46  3.000
 MZV  C20  C21  C22  120.84  3.000
 MZV  H9   C28  C29  119.33  3.000
 MZV  H9   C28  C22  121.67  3.000
 MZV  C29  C28  C22  119.00  3.000
 MZV  H10  C29  C30  118.90  3.000
 MZV  H10  C29  C28  119.50  3.000
 MZV  C30  C29  C28  121.60  3.000
 MZV  H11  C30  C29  119.34  3.000
 MZV  H11  C30  C20  121.24  3.000
 MZV  C29  C30  C20  119.42  3.000
 MZV  C12  N13  C14  118.90  3.000
 MZV  H12  N19  C02  116.70  3.000
 MZV  H12  N19  C20  114.22  3.000
 MZV  C02  N19  C20  128.81  3.000
 MZV  H13  N24  N25  120.17  3.000
 MZV  H13  N24  C23  130.64  3.000
 MZV  N25  N24  C23  109.18  3.000
 MZV  N26  N25  N24  106.37  3.000
 MZV  N27  N26  N25  111.18  3.000
 MZV  N26  N27  C23  106.54  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
 MZV  CONST_01  C04  C03  C18  C11    0.00   0.0  0
 MZV  CONST_02  C04  C05  C10  C11    0.00   0.0  0
 MZV  CONST_03  C14  N13  C12  C11  180.00   0.0  0
 MZV  CONST_04  C16  C17  C12  C11  180.00   0.0  0
 MZV  CONST_05  N13  C12  C17  C16    0.00   0.0  0
 MZV  CONST_06  N13  C14  C15  C16    0.00   0.0  0
 MZV  CONST_07  C12  N13  C14  C15    0.00   0.0  0
 MZV  CONST_08  C12  C17  C16  C15    0.00   0.0  0
 MZV  CONST_09  C17  C12  N13  C14    0.00   0.0  0
 MZV  CONST_10  C17  C16  C15  C14    0.00   0.0  0
 MZV  CONST_11  C30  C29  C28  C22    0.00   0.0  0
 MZV  CONST_12  N25  N24  C23  C22  180.00   0.0  0
 MZV  CONST_13  N26  N27  C23  C22  180.00   0.0  0
 MZV  CONST_14  C30  C20  C21  C22    0.00   0.0  0
 MZV  CONST_15  N26  N25  N24  C23    0.00   0.0  0
 MZV  CONST_16  C29  C28  C22  C23  180.00   0.0  0
 MZV  CONST_17  C20  C21  C22  C23  180.00   0.0  0
 MZV  CONST_18  N25  N26  N27  C23    0.00   0.0  0
 MZV  CONST_19  C28  C29  C30  C20    0.00   0.0  0
 MZV  CONST_20  C28  C22  C21  C20    0.00   0.0  0
 MZV  CONST_21  C10  C05  C04  C03    0.00   0.0  0
 MZV  CONST_22  C10  C11  C18  C03    0.00   0.0  0
 MZV  CONST_23  C12  C11  C18  C03  180.00   0.0  0
 MZV  CONST_24  C18  C03  C04  C05    0.00   0.0  0
 MZV  CONST_25  C18  C11  C10  C05    0.00   0.0  0
 MZV  CONST_26  C12  C11  C10  C05  180.00   0.0  0
 MZV  CONST_31  C29  C28  C22  C21    0.00   0.0  0
 MZV  CONST_32  N24  C23  C22  C21  180.00   0.0  0
 MZV  CONST_33  N27  C23  C22  C21    0.00   0.0  0
 MZV  CONST_34  C29  C30  C20  C21    0.00   0.0  0
 MZV  CONST_35  N24  C23  C22  C28    0.00   0.0  0
 MZV  CONST_36  N27  C23  C22  C28  180.00   0.0  0
 MZV  CONST_37  N27  N26  N25  N24    0.00   0.0  0
 MZV  CONST_38  N26  N27  C23  N24    0.00   0.0  0
 MZV  CONST_39  N27  C23  N24  N25    0.00   0.0  0
 MZV  CONST_40  C02  C03  C18  C11  180.00   0.0  0
 MZV  CONST_41  C06  C05  C10  C11  180.00   0.0  0
 MZV  CONST_42  N19  C20  C21  C22  180.00   0.0  0
 MZV  CONST_43  C05  C04  C03  C02  180.00   0.0  0
 MZV  CONST_44  C06  C05  C04  C03  180.00   0.0  0
 MZV  CONST_45  N19  C20  C30  C29  180.00   0.0  0
 MZV  CONST_46  H6   C17  C12  C11    0.00   0.0  0
 MZV  CONST_47  H3   C14  C15  C16  180.00   0.0  0
 MZV  CONST_48  H1   C16  C15  C14  180.00   0.0  0
 MZV  CONST_49  H10  C29  C28  C22  180.00   0.0  0
 MZV  CONST_50  H13  N24  C23  C22    0.00   0.0  0
 MZV  CONST_51  H9   C28  C22  C23    0.00   0.0  0
 MZV  CONST_52  H8   C21  C22  C23    0.00   0.0  0
 MZV  CONST_53  H7   C18  C03  C04  180.00   0.0  0
 MZV  CONST_54  H5   C10  C05  C04  180.00   0.0  0
 MZV  CONST_55  H4   C04  C05  C10  180.00   0.0  0
 MZV  CONST_56  H2   C15  C16  C17  180.00   0.0  0
 MZV  CONST_57  H11  C30  C20  C21  180.00   0.0  0
 MZV  CONST_58  C03  C02  N19  C20  180.00   0.0  0
 MZV  CONST_59  C30  C20  N19  C02    0.00   0.0  0
 MZV  CONST_60  C21  C20  N19  C02  180.00   0.0  0
 MZV  CONST_61  H12  N19  C20  C21    0.00   0.0  0
 MZV  CONST_62  O01  C02  N19  C20    0.00   0.0  0
 MZV  Var_01    O01  C02  C03  C04   25.40  30.0  2
 MZV  Var_02    F07  C06  C05  C04  -37.82  30.0  2

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
 MZV  plan-1  C22  0.020
 MZV  plan-1  C23  0.020
 MZV  plan-1  N24  0.020
 MZV  plan-1  N25  0.020
 MZV  plan-1  N26  0.020
 MZV  plan-1  N27  0.020
 MZV  plan-1  H13  0.020
 MZV  plan-2  C11  0.020
 MZV  plan-2  C02  0.020
 MZV  plan-2  C03  0.020
 MZV  plan-2  C04  0.020
 MZV  plan-2  C05  0.020
 MZV  plan-2  C06  0.020
 MZV  plan-2  C10  0.020
 MZV  plan-2  C12  0.020
 MZV  plan-2  C18  0.020
 MZV  plan-2  H4   0.020
 MZV  plan-2  H5   0.020
 MZV  plan-2  H7   0.020
 MZV  plan-3  C11  0.020
 MZV  plan-3  C16  0.020
 MZV  plan-3  C15  0.020
 MZV  plan-3  C14  0.020
 MZV  plan-3  C12  0.020
 MZV  plan-3  C17  0.020
 MZV  plan-3  N13  0.020
 MZV  plan-3  H1   0.020
 MZV  plan-3  H2   0.020
 MZV  plan-3  H3   0.020
 MZV  plan-3  H6   0.020
 MZV  plan-4  C22  0.020
 MZV  plan-4  C23  0.020
 MZV  plan-4  C20  0.020
 MZV  plan-4  C21  0.020
 MZV  plan-4  C28  0.020
 MZV  plan-4  C29  0.020
 MZV  plan-4  C30  0.020
 MZV  plan-4  N19  0.020
 MZV  plan-4  H8   0.020
 MZV  plan-4  H9   0.020
 MZV  plan-4  H10  0.020
 MZV  plan-4  H11  0.020
 MZV  plan-5  C20  0.020
 MZV  plan-5  C02  0.020
 MZV  plan-5  C03  0.020
 MZV  plan-5  N19  0.020
 MZV  plan-5  O01  0.020
 MZV  plan-5  H12  0.020

