# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 04:07:40 2022
#   Inital geometry file: a 53 line input string
#   Ligand name: 2-methyl-5-(trifluoromethyl)-1~{H}-pyrrole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]c(cc1C(O)=O)C(F)(F)F
#
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
 PQH  PQH  '2-methyl-5-(trifluoromethyl)-1~{H}-pyrrole-3-carboxylic acid'  ligand  18  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PQH
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
 PQH  N   N  NR15   0  -0.678   1.9848  -4.2595  4.0830
 PQH  C   C  CR15   0  -0.387   1.3828  -5.7087  5.6409
 PQH  O   O  O      0  -0.601   3.0965  -6.7120  7.7282
 PQH  C1  C  CR5    0   0.023   0.9444  -5.0193  4.5416
 PQH  C2  C  CT     0   1.056  -0.3923  -4.9858  3.9252
 PQH  C3  C  CR5    0   0.330   3.0786  -4.4503  4.8595
 PQH  C4  C  CR5    0  -0.210   2.7370  -5.3545  5.8550
 PQH  C5  C  C      0   0.352   3.6103  -5.8692  6.9630
 PQH  C6  C  CH3    0  -0.722   4.3540  -3.7439  4.5570
 PQH  F   F  F      0  -0.322  -1.0778  -3.8585  4.1992
 PQH  F1  F  F      0  -0.305  -1.1439  -6.0026  4.3578
 PQH  F2  F  F      0  -0.322  -0.3451  -5.0604  2.5836
 PQH  O1  O  OC    -1  -0.597   4.7706  -5.4107  7.0294
 PQH  H1  H  HNR5   0   0.410   1.9619  -3.6549  3.2757
 PQH  H2  H  HCR5   0   0.246   0.8008  -6.3931  6.2373
 PQH  H5  H  HCH3   0   0.245   4.6391  -3.0742  5.3673
 PQH  H3  H  HCH3   0   0.246   5.1737  -4.4477  4.4237
 PQH  H4  H  HCH3   0   0.235   4.2657  -3.1512  3.6467

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
 PQH  F2  C2  single    1.345  0.020  1.345
 PQH  C2  F   single    1.348  0.020  1.348
 PQH  C2  F1  single    1.336  0.020  1.336
 PQH  C2  C1  single    1.472  0.020  1.472
 PQH  N   C1  aromatic  1.367  0.020  1.367
 PQH  N   C3  aromatic  1.355  0.020  1.355
 PQH  C6  C3  single    1.489  0.020  1.489
 PQH  C1  C   aromatic  1.370  0.020  1.370
 PQH  C3  C4  aromatic  1.388  0.020  1.388
 PQH  C   C4  aromatic  1.416  0.020  1.416
 PQH  C4  C5  single    1.502  0.020  1.502
 PQH  O1  C5  deloc     1.249  0.020  1.249
 PQH  C5  O   deloc     1.249  0.020  1.249
 PQH  N   H1  single    0.860  0.020  1.020
 PQH  C   H2  single    0.930  0.020  1.080
 PQH  C6  H5  single    0.970  0.020  1.090
 PQH  C6  H3  single    0.970  0.020  1.090
 PQH  C6  H4  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
 PQH  H1  N   C3  124.15  3.000
 PQH  H1  N   C1  125.73  3.000
 PQH  C3  N   C1  110.11  3.000
 PQH  H2  C   C4  126.24  3.000
 PQH  H2  C   C1  126.20  3.000
 PQH  C4  C   C1  107.55  3.000
 PQH  C2  C1  C   129.64  3.000
 PQH  C   C1  N   107.78  3.000
 PQH  C2  C1  N   122.53  3.000
 PQH  F2  C2  F1  107.49  3.000
 PQH  F1  C2  F   106.53  3.000
 PQH  F2  C2  F   105.49  3.000
 PQH  F1  C2  C1  110.96  3.000
 PQH  F   C2  C1  113.31  3.000
 PQH  F2  C2  C1  112.62  3.000
 PQH  C6  C3  C4  131.74  3.000
 PQH  C4  C3  N   107.71  3.000
 PQH  C6  C3  N   120.55  3.000
 PQH  C5  C4  C3  127.56  3.000
 PQH  C5  C4  C   125.59  3.000
 PQH  C3  C4  C   106.85  3.000
 PQH  O1  C5  C4  116.97  3.000
 PQH  O1  C5  O   126.66  3.000
 PQH  C4  C5  O   116.36  3.000
 PQH  H4  C6  H3  108.08  3.000
 PQH  H4  C6  H5  107.95  3.000
 PQH  H3  C6  H5  106.95  3.000
 PQH  H4  C6  C3  111.00  3.000
 PQH  H3  C6  C3  111.29  3.000
 PQH  H5  C6  C3  111.39  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
 PQH  CONST_01  C4  C   C1  N      0.00   0.0  0
 PQH  CONST_02  C   C4  C3  N      0.00   0.0  0
 PQH  CONST_03  C3  N   C1  C      0.00   0.0  0
 PQH  CONST_04  C4  C3  N   C1     0.00   0.0  0
 PQH  CONST_05  C3  C4  C   C1     0.00   0.0  0
 PQH  CONST_06  C5  C4  C3  N    180.00   0.0  0
 PQH  CONST_07  C6  C3  C4  C    180.00   0.0  0
 PQH  CONST_08  C6  C3  N   C1   180.00   0.0  0
 PQH  CONST_09  C5  C4  C   C1   180.00   0.0  0
 PQH  CONST_10  C3  N   C1  C2   180.00   0.0  0
 PQH  CONST_11  C4  C   C1  C2   180.00   0.0  0
 PQH  CONST_12  H2  C   C1  N    180.00   0.0  0
 PQH  CONST_13  H1  N   C1  C    180.00   0.0  0
 PQH  Var_01    F2  C2  C1  N     46.34  30.0  3
 PQH  Var_02    O1  C5  C4  C   -177.45  30.0  2
 PQH  Var_03    H5  C6  C3  N    117.13  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
 PQH  plan-1  N   0.020
 PQH  plan-1  C   0.020
 PQH  plan-1  C1  0.020
 PQH  plan-1  C2  0.020
 PQH  plan-1  C3  0.020
 PQH  plan-1  C4  0.020
 PQH  plan-1  C5  0.020
 PQH  plan-1  C6  0.020
 PQH  plan-1  H1  0.020
 PQH  plan-1  H2  0.020
 PQH  plan-2  O   0.020
 PQH  plan-2  C4  0.020
 PQH  plan-2  C5  0.020
 PQH  plan-2  O1  0.020

