# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 04:32:22 2021
#   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  19  13  .  2022-03-23  2022-11-17
;
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  -0.677   2.0077  -4.2450  4.1090
 PQH  C   C  CR15  0  -0.355   1.3734  -5.7220  5.6297
 PQH  O   O  O     0  -0.458   3.1420  -6.7861  7.6887
 PQH  C1  C  CR5   0   0.046   0.9515  -4.9938  4.5580
 PQH  C2  C  CT    0   1.069  -0.3775  -4.9293  3.9189
 PQH  C3  C  CR5   0   0.393   3.1025  -4.4698  4.8577
 PQH  C4  C  CR5   0  -0.190   2.7398  -5.3975  5.8298
 PQH  C5  C  C     0   0.469   3.5544  -5.9759  6.8877
 PQH  C6  C  CH3   0  -0.732   4.3858  -3.7772  4.5648
 PQH  F   F  F     0  -0.317  -0.9324  -3.7097  4.0113
 PQH  F1  F  F     0  -0.299  -1.2197  -5.7951  4.4836
 PQH  F2  F  F     0  -0.317  -0.3246  -5.2102  2.6071
 PQH  O1  O  OH1   0  -0.601   4.8070  -5.5287  6.8939
 PQH  H1  H  HNR5  0   0.427   1.9878  -3.6142  3.3215
 PQH  H2  H  HCR5  0   0.273   0.7864  -6.4125  6.2131
 PQH  H5  H  HCH3  0   0.264   4.7186  -3.1852  5.4161
 PQH  H3  H  HCH3  0   0.264   5.1741  -4.4936  4.3376
 PQH  H4  H  HCH3  0   0.257   4.2780  -3.1106  3.7110
 PQH  H   H  HOH1  0   0.484   5.2990  -5.9495  7.6139

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    1.343  0.020  1.343
 PQH  C2  F   single    1.343  0.020  1.343
 PQH  C2  F1  single    1.333  0.020  1.333
 PQH  C2  C1  single    1.476  0.020  1.476
 PQH  N   C1  aromatic  1.370  0.020  1.370
 PQH  N   C3  aromatic  1.345  0.020  1.345
 PQH  C6  C3  single    1.487  0.020  1.487
 PQH  C1  C   aromatic  1.363  0.020  1.363
 PQH  C3  C4  aromatic  1.392  0.020  1.392
 PQH  C   C4  aromatic  1.419  0.020  1.419
 PQH  C4  C5  single    1.455  0.020  1.455
 PQH  O1  C5  single    1.330  0.020  1.330
 PQH  C5  O   double    1.212  0.020  1.212
 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
 PQH  O1  H   single    0.850  0.020  0.980

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  123.70  3.000
 PQH  H1  N   C1  125.59  3.000
 PQH  C3  N   C1  110.71  3.000
 PQH  H2  C   C4  126.49  3.000
 PQH  H2  C   C1  126.83  3.000
 PQH  C4  C   C1  106.68  3.000
 PQH  C2  C1  C   129.99  3.000
 PQH  C   C1  N   108.12  3.000
 PQH  C2  C1  N   121.89  3.000
 PQH  F2  C2  F1  107.63  3.000
 PQH  F1  C2  F   107.43  3.000
 PQH  F2  C2  F   105.87  3.000
 PQH  F1  C2  C1  110.92  3.000
 PQH  F   C2  C1  112.45  3.000
 PQH  F2  C2  C1  112.24  3.000
 PQH  C6  C3  C4  132.28  3.000
 PQH  C4  C3  N   106.74  3.000
 PQH  C6  C3  N   120.98  3.000
 PQH  C5  C4  C3  128.82  3.000
 PQH  C5  C4  C   123.43  3.000
 PQH  C3  C4  C   107.75  3.000
 PQH  O1  C5  C4  113.39  3.000
 PQH  O1  C5  O   122.84  3.000
 PQH  C4  C5  O   123.77  3.000
 PQH  H4  C6  H3  108.11  3.000
 PQH  H4  C6  H5  108.09  3.000
 PQH  H3  C6  H5  107.42  3.000
 PQH  H4  C6  C3  110.74  3.000
 PQH  H3  C6  C3  111.06  3.000
 PQH  H5  C6  C3  111.28  3.000
 PQH  H   O1  C5  109.62  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  CONST_14  H   O1  C5  C4   180.00   0.0  0
 PQH  Var_01    F2  C2  C1  N     56.30  30.0  2
 PQH  Var_02    O1  C5  C4  C   -179.86  30.0  2
 PQH  Var_03    H5  C6  C3  N    120.56  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
 PQH  plan-2  H   0.020

