# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 17:55:08 2021
#   Inital geometry file: a 110 line input string
#   Ligand name: 3-(1H-pyrazol-1-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)C(=O)Nc2cccc(c2)c3[nH]nnn3)n4cccn4
#
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
 J1X  J1X  3-(1H-pyrazol-1-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide  ligand  41  29  .  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_J1X
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
 J1X  C02  C  C     0   0.545  -31.6664  40.3671  32.0253
 J1X  C03  C  CR6   0  -0.007  -33.1163  40.4289  31.6580
 J1X  C04  C  CR16  0  -0.329  -34.0496  40.2193  32.6683
 J1X  C05  C  CR6   0  -0.157  -35.3985  40.3027  32.3717
 J1X  C06  C  CT    0   1.062  -36.4395  40.0850  33.4287
 J1X  C10  C  CR16  0  -0.325  -35.8314  40.6048  31.0870
 J1X  C11  C  CR6   0   0.448  -34.8949  40.8323  30.0907
 J1X  C14  C  CR15  0  -0.026  -36.6331  41.8574  27.3010
 J1X  C15  C  CR15  0  -0.507  -35.4719  41.4247  26.6312
 J1X  C16  C  CR15  0   0.044  -34.6512  40.9751  27.6295
 J1X  C17  C  CR16  0  -0.366  -33.5367  40.7528  30.3760
 J1X  C19  C  CR6   0   0.431  -29.4537  39.8429  31.0266
 J1X  C20  C  CR16  0  -0.405  -28.8792  39.2916  29.8837
 J1X  C21  C  CR6   0   0.074  -27.5009  39.1602  29.7724
 J1X  C22  C  CR5   0   0.513  -26.9554  38.5756  28.5542
 J1X  C27  C  CR16  0  -0.298  -26.6759  39.5837  30.8114
 J1X  C28  C  CR16  0  -0.229  -27.2512  40.1327  31.9439
 J1X  C29  C  CR16  0  -0.308  -28.6262  40.2679  32.0678
 J1X  F07  F  F     0  -0.310  -37.3381  39.1673  33.0512
 J1X  F08  F  F     0  -0.298  -35.9189  39.6760  34.5865
 J1X  F09  F  F     0  -0.311  -37.1216  41.2109  33.6773
 J1X  N12  N  NR5   0  -0.413  -35.3233  41.1536  28.7944
 J1X  N13  N  N     0  -0.277  -36.5327  41.6877  28.6006
 J1X  N18  N  NH1   0  -0.765  -30.8474  39.9431  31.0314
 J1X  N23  N  NR15  0  -0.509  -25.6653  38.3711  28.2737
 J1X  N24  N  N     0  -0.070  -25.5634  37.8216  27.0768
 J1X  N25  N  N     0  -0.137  -26.7526  37.6934  26.6378
 J1X  N26  N  N     0  -0.344  -27.6408  38.1461  27.5177
 J1X  O01  O  O     0  -0.447  -31.2944  40.6726  33.1424
 J1X  H1   H  HCR6  0   0.282  -33.7074  39.9870  33.6667
 J1X  H2   H  HCR6  0   0.302  -36.8849  40.6691  30.8508
 J1X  H3   H  HCR5  0   0.274  -37.5283  42.2866  26.8783
 J1X  H4   H  HCR5  0   0.274  -35.2703  41.4339  25.5736
 J1X  H5   H  HCR5  0   0.303  -33.6715  40.5290  27.5903
 J1X  H6   H  HCR6  0   0.296  -32.8138  40.9905  29.6067
 J1X  H7   H  HCR6  0   0.282  -29.5120  38.9630  29.0681
 J1X  H8   H  HCR6  0   0.258  -25.5994  39.4940  30.7538
 J1X  H9   H  HCR6  0   0.274  -26.6185  40.4656  32.7554
 J1X  H10  H  HCR6  0   0.293  -29.0346  40.6988  32.9660
 J1X  H11  H  HNH1  0   0.429  -31.2923  39.5919  30.1967
 J1X  H12  H  HNR5  0   0.452  -24.8344  38.5665  28.8142

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
 J1X  N25  N24  aromatic  1.274  0.020  1.274
 J1X  N25  N26  aromatic  1.330  0.020  1.330
 J1X  C15  C14  aromatic  1.409  0.020  1.409
 J1X  C15  C16  aromatic  1.368  0.020  1.368
 J1X  C14  N13  aromatic  1.314  0.020  1.314
 J1X  N24  N23  aromatic  1.321  0.020  1.321
 J1X  N26  C22  aromatic  1.315  0.020  1.315
 J1X  C16  N12  aromatic  1.357  0.020  1.357
 J1X  N13  N12  aromatic  1.336  0.020  1.336
 J1X  N23  C22  aromatic  1.336  0.020  1.336
 J1X  C22  C21  single    1.457  0.020  1.457
 J1X  N12  C11  single    1.403  0.020  1.403
 J1X  C20  C21  aromatic  1.389  0.020  1.389
 J1X  C20  C19  aromatic  1.393  0.020  1.393
 J1X  C21  C27  aromatic  1.393  0.020  1.393
 J1X  C11  C17  aromatic  1.390  0.020  1.390
 J1X  C11  C10  aromatic  1.386  0.020  1.386
 J1X  C17  C03  aromatic  1.387  0.020  1.387
 J1X  N18  C19  single    1.397  0.020  1.397
 J1X  N18  C02  single    1.356  0.020  1.356
 J1X  C19  C29  aromatic  1.396  0.020  1.396
 J1X  C27  C28  aromatic  1.384  0.020  1.384
 J1X  C10  C05  aromatic  1.389  0.020  1.389
 J1X  C03  C02  single    1.497  0.020  1.497
 J1X  C03  C04  aromatic  1.391  0.020  1.391
 J1X  C02  O01  double    1.216  0.020  1.216
 J1X  C29  C28  aromatic  1.387  0.020  1.387
 J1X  C05  C04  aromatic  1.384  0.020  1.384
 J1X  C05  C06  single    1.499  0.020  1.499
 J1X  F07  C06  single    1.339  0.020  1.339
 J1X  C06  F09  single    1.340  0.020  1.340
 J1X  C06  F08  single    1.334  0.020  1.334
 J1X  C04  H1   single    0.930  0.020  1.080
 J1X  C10  H2   single    0.930  0.020  1.080
 J1X  C14  H3   single    0.930  0.020  1.080
 J1X  C15  H4   single    0.930  0.020  1.080
 J1X  C16  H5   single    0.930  0.020  1.080
 J1X  C17  H6   single    0.930  0.020  1.080
 J1X  C20  H7   single    0.930  0.020  1.080
 J1X  C27  H8   single    0.930  0.020  1.080
 J1X  C28  H9   single    0.930  0.020  1.080
 J1X  C29  H10  single    0.930  0.020  1.080
 J1X  N18  H11  single    0.860  0.020  1.020
 J1X  N23  H12  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
 J1X  O01  C02  N18  124.54  3.000
 J1X  O01  C02  C03  120.74  3.000
 J1X  N18  C02  C03  114.72  3.000
 J1X  C17  C03  C04  120.19  3.000
 J1X  C04  C03  C02  117.73  3.000
 J1X  C17  C03  C02  121.99  3.000
 J1X  H1   C04  C05  121.31  3.000
 J1X  H1   C04  C03  119.40  3.000
 J1X  C05  C04  C03  119.29  3.000
 J1X  C10  C05  C06  117.85  3.000
 J1X  C06  C05  C04  121.12  3.000
 J1X  C10  C05  C04  121.02  3.000
 J1X  F09  C06  F08  107.18  3.000
 J1X  F08  C06  F07  107.25  3.000
 J1X  F09  C06  F07  106.66  3.000
 J1X  F08  C06  C05  112.68  3.000
 J1X  F09  C06  C05  111.24  3.000
 J1X  F07  C06  C05  111.51  3.000
 J1X  H2   C10  C11  119.43  3.000
 J1X  H2   C10  C05  121.24  3.000
 J1X  C11  C10  C05  119.33  3.000
 J1X  N12  C11  C17  120.08  3.000
 J1X  C17  C11  C10  120.21  3.000
 J1X  N12  C11  C10  119.70  3.000
 J1X  H3   C14  N13  120.14  3.000
 J1X  H3   C14  C15  128.30  3.000
 J1X  N13  C14  C15  111.56  3.000
 J1X  H4   C15  C16  127.38  3.000
 J1X  H4   C15  C14  128.23  3.000
 J1X  C16  C15  C14  104.39  3.000
 J1X  H5   C16  N12  122.43  3.000
 J1X  H5   C16  C15  130.92  3.000
 J1X  N12  C16  C15  106.62  3.000
 J1X  H6   C17  C11  119.62  3.000
 J1X  H6   C17  C03  120.38  3.000
 J1X  C11  C17  C03  119.94  3.000
 J1X  N18  C19  C29  124.52  3.000
 J1X  C29  C19  C20  119.21  3.000
 J1X  N18  C19  C20  116.27  3.000
 J1X  H7   C20  C21  119.38  3.000
 J1X  H7   C20  C19  119.79  3.000
 J1X  C21  C20  C19  120.82  3.000
 J1X  C27  C21  C22  121.60  3.000
 J1X  C27  C21  C20  119.96  3.000
 J1X  C22  C21  C20  118.45  3.000
 J1X  N26  C22  N23  106.73  3.000
 J1X  N23  C22  C21  126.76  3.000
 J1X  N26  C22  C21  126.51  3.000
 J1X  H8   C27  C28  119.36  3.000
 J1X  H8   C27  C21  121.64  3.000
 J1X  C28  C27  C21  119.01  3.000
 J1X  H9   C28  C29  118.87  3.000
 J1X  H9   C28  C27  119.54  3.000
 J1X  C29  C28  C27  121.60  3.000
 J1X  H10  C29  C28  119.31  3.000
 J1X  H10  C29  C19  121.27  3.000
 J1X  C28  C29  C19  119.41  3.000
 J1X  N13  N12  C16  112.11  3.000
 J1X  N13  N12  C11  120.14  3.000
 J1X  C16  N12  C11  127.74  3.000
 J1X  N12  N13  C14  105.31  3.000
 J1X  H11  N18  C19  114.33  3.000
 J1X  H11  N18  C02  116.67  3.000
 J1X  C19  N18  C02  128.86  3.000
 J1X  H12  N23  N24  120.12  3.000
 J1X  H12  N23  C22  130.71  3.000
 J1X  N24  N23  C22  109.17  3.000
 J1X  N25  N24  N23  106.38  3.000
 J1X  N26  N25  N24  111.18  3.000
 J1X  N25  N26  C22  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
 J1X  CONST_01  N12  C11  C17  C03   180.00   0.0  0
 J1X  CONST_02  C10  C11  C17  C03     0.00   0.0  0
 J1X  CONST_03  C10  C05  C04  C03     0.00   0.0  0
 J1X  CONST_04  C11  C17  C03  C04     0.00   0.0  0
 J1X  CONST_05  C11  C10  C05  C04     0.00   0.0  0
 J1X  CONST_06  N12  C11  C10  C05   180.00   0.0  0
 J1X  CONST_07  C17  C11  C10  C05     0.00   0.0  0
 J1X  CONST_08  C17  C03  C04  C05     0.00   0.0  0
 J1X  CONST_11  C15  C16  N12  C11   180.00   0.0  0
 J1X  CONST_12  C14  N13  N12  C11   180.00   0.0  0
 J1X  CONST_13  N12  C16  C15  C14     0.00   0.0  0
 J1X  CONST_14  C16  N12  N13  C14     0.00   0.0  0
 J1X  CONST_15  N12  N13  C14  C15     0.00   0.0  0
 J1X  CONST_16  N13  N12  C16  C15     0.00   0.0  0
 J1X  CONST_17  N13  C14  C15  C16     0.00   0.0  0
 J1X  CONST_20  C22  C21  C20  C19   180.00   0.0  0
 J1X  CONST_21  C27  C21  C20  C19     0.00   0.0  0
 J1X  CONST_22  C27  C28  C29  C19     0.00   0.0  0
 J1X  CONST_23  N26  C22  C21  C20     0.00   0.0  0
 J1X  CONST_24  N23  C22  C21  C20   180.00   0.0  0
 J1X  CONST_25  C28  C27  C21  C20     0.00   0.0  0
 J1X  CONST_26  C28  C29  C19  C20     0.00   0.0  0
 J1X  CONST_27  N25  N26  C22  C21   180.00   0.0  0
 J1X  CONST_28  N24  N23  C22  C21   180.00   0.0  0
 J1X  CONST_29  C29  C19  C20  C21     0.00   0.0  0
 J1X  CONST_30  C29  C28  C27  C21     0.00   0.0  0
 J1X  CONST_31  N24  N25  N26  C22     0.00   0.0  0
 J1X  CONST_32  N25  N24  N23  C22     0.00   0.0  0
 J1X  CONST_33  C28  C27  C21  C22   180.00   0.0  0
 J1X  CONST_34  N26  C22  C21  C27   180.00   0.0  0
 J1X  CONST_35  N23  C22  C21  C27     0.00   0.0  0
 J1X  CONST_36  N26  N25  N24  N23     0.00   0.0  0
 J1X  CONST_37  N25  N26  C22  N23     0.00   0.0  0
 J1X  CONST_38  N26  C22  N23  N24     0.00   0.0  0
 J1X  CONST_39  C11  C17  C03  C02   180.00   0.0  0
 J1X  CONST_40  C05  C04  C03  C02   180.00   0.0  0
 J1X  CONST_41  C06  C05  C04  C03   180.00   0.0  0
 J1X  CONST_42  C11  C10  C05  C06   180.00   0.0  0
 J1X  CONST_43  N18  C19  C20  C21   180.00   0.0  0
 J1X  CONST_44  N18  C19  C29  C28   180.00   0.0  0
 J1X  CONST_45  H6   C17  C03  C04   180.00   0.0  0
 J1X  CONST_46  H2   C10  C05  C04   180.00   0.0  0
 J1X  CONST_47  H1   C04  C05  C10   180.00   0.0  0
 J1X  CONST_48  H5   C16  N12  C11     0.00   0.0  0
 J1X  CONST_49  H3   C14  C15  C16   180.00   0.0  0
 J1X  CONST_50  H9   C28  C29  C19   180.00   0.0  0
 J1X  CONST_51  H8   C27  C21  C20   180.00   0.0  0
 J1X  CONST_52  H10  C29  C19  C20   180.00   0.0  0
 J1X  CONST_53  H12  N23  C22  C21     0.00   0.0  0
 J1X  CONST_54  H7   C20  C21  C22     0.00   0.0  0
 J1X  CONST_55  H4   C15  C16  N12   180.00   0.0  0
 J1X  CONST_56  C19  N18  C02  C03   180.00   0.0  0
 J1X  CONST_57  C20  C19  N18  C02   180.00   0.0  0
 J1X  CONST_58  C29  C19  N18  C02     0.00   0.0  0
 J1X  CONST_59  H11  N18  C19  C20     0.00   0.0  0
 J1X  CONST_60  O01  C02  N18  C19     0.00   0.0  0
 J1X  Var_01    N18  C02  C03  C04   149.93  30.0  2
 J1X  Var_02    F07  C06  C05  C04  -127.42  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
 J1X  plan-1  C11  0.020
 J1X  plan-1  C14  0.020
 J1X  plan-1  C15  0.020
 J1X  plan-1  C16  0.020
 J1X  plan-1  N12  0.020
 J1X  plan-1  N13  0.020
 J1X  plan-1  H3   0.020
 J1X  plan-1  H4   0.020
 J1X  plan-1  H5   0.020
 J1X  plan-2  C21  0.020
 J1X  plan-2  C22  0.020
 J1X  plan-2  N23  0.020
 J1X  plan-2  N24  0.020
 J1X  plan-2  N25  0.020
 J1X  plan-2  N26  0.020
 J1X  plan-2  H12  0.020
 J1X  plan-3  C02  0.020
 J1X  plan-3  C03  0.020
 J1X  plan-3  C04  0.020
 J1X  plan-3  C05  0.020
 J1X  plan-3  C06  0.020
 J1X  plan-3  C10  0.020
 J1X  plan-3  C11  0.020
 J1X  plan-3  C17  0.020
 J1X  plan-3  N12  0.020
 J1X  plan-3  H1   0.020
 J1X  plan-3  H2   0.020
 J1X  plan-3  H6   0.020
 J1X  plan-4  C19  0.020
 J1X  plan-4  C20  0.020
 J1X  plan-4  C21  0.020
 J1X  plan-4  C22  0.020
 J1X  plan-4  C27  0.020
 J1X  plan-4  C28  0.020
 J1X  plan-4  C29  0.020
 J1X  plan-4  N18  0.020
 J1X  plan-4  H7   0.020
 J1X  plan-4  H8   0.020
 J1X  plan-4  H9   0.020
 J1X  plan-4  H10  0.020
 J1X  plan-5  C02  0.020
 J1X  plan-5  C03  0.020
 J1X  plan-5  C19  0.020
 J1X  plan-5  N18  0.020
 J1X  plan-5  O01  0.020
 J1X  plan-5  H11  0.020

