# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 21:19:53 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cnn(c1)c2cccc(c2)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
 49P  49P  1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-ol  ligand  23  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_49P
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
 49P  C16  C  CR16  0  -0.231   0.8657   2.5423   0.0088
 49P  C15  C  CR16  0  -0.301   1.9735   1.7085   0.0524
 49P  C14  C  CR16  0  -0.318  -0.4160   2.0228  -0.0293
 49P  C9   C  CR16  0  -0.343   0.4959  -0.2036   0.0206
 49P  C6   C  CR15  0  -0.128  -3.3671  -1.4181  -0.1127
 49P  C3   C  CR15  0  -0.051  -3.0847   0.7703  -0.0639
 49P  C8   C  CR6   0  -0.171   1.7750   0.3355   0.0586
 49P  C7   C  CR6   0   0.422  -0.6046   0.6430  -0.0225
 49P  C5   C  CR5   0   0.079  -4.0612  -0.1902  -0.0991
 49P  C4   C  CT    0   1.052   2.9340  -0.6135   0.0847
 49P  N2   N  N     0  -0.261  -2.0668  -1.2182  -0.0877
 49P  N1   N  NR5   0  -0.410  -1.8978   0.0990  -0.0575
 49P  F10  F  F     0  -0.312   2.8130  -1.5201   1.0642
 49P  F11  F  F     0  -0.314   3.0316  -1.3033  -1.0613
 49P  F12  F  F     0  -0.301   4.1020   0.0070   0.2670
 49P  H1   H  HCR6  0   0.277   1.0009   3.6150   0.0033
 49P  H2   H  HCR6  0   0.275   2.9648   2.1370   0.0820
 49P  H3   H  HCR6  0   0.292  -1.2532   2.7048  -0.0647
 49P  H4   H  HCR6  0   0.295   0.3435  -1.2737   0.0257
 49P  H5   H  HCR5  0   0.284  -3.7718  -2.4192  -0.1394
 49P  H6   H  HCR5  0   0.306  -3.1626   1.8435  -0.0411
 49P  H7   H  HOH1  0   0.480  -5.8698  -0.7800  -0.1718
 49P  O13  O  OH1   0  -0.622  -5.3833   0.0488  -0.1128

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
 49P  F10  C4   single    1.340  0.020  1.340
 49P  C15  C16  aromatic  1.387  0.020  1.387
 49P  C15  C8   aromatic  1.387  0.020  1.387
 49P  C16  C14  aromatic  1.383  0.020  1.383
 49P  C4   C8   single    1.498  0.020  1.498
 49P  C4   F12  single    1.335  0.020  1.335
 49P  C4   F11  single    1.341  0.020  1.341
 49P  C8   C9   aromatic  1.389  0.020  1.389
 49P  C14  C7   aromatic  1.393  0.020  1.393
 49P  C9   C7   aromatic  1.389  0.020  1.389
 49P  C7   N1   single    1.403  0.020  1.403
 49P  N1   C3   aromatic  1.364  0.020  1.364
 49P  N1   N2   aromatic  1.328  0.020  1.328
 49P  C3   C5   aromatic  1.370  0.020  1.370
 49P  N2   C6   aromatic  1.316  0.020  1.316
 49P  C5   C6   aromatic  1.411  0.020  1.411
 49P  C5   O13  single    1.344  0.020  1.344
 49P  C16  H1   single    0.930  0.020  1.080
 49P  C15  H2   single    0.930  0.020  1.080
 49P  C14  H3   single    0.930  0.020  1.080
 49P  C9   H4   single    0.930  0.020  1.080
 49P  C6   H5   single    0.930  0.020  1.080
 49P  C3   H6   single    0.930  0.020  1.080
 49P  O13  H7   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
 49P  H1   C16  C14  119.22  3.000
 49P  H1   C16  C15  119.78  3.000
 49P  C14  C16  C15  121.00  3.000
 49P  H2   C15  C8   121.58  3.000
 49P  H2   C15  C16  119.68  3.000
 49P  C8   C15  C16  118.74  3.000
 49P  H3   C14  C7   121.37  3.000
 49P  H3   C14  C16  118.80  3.000
 49P  C7   C14  C16  119.83  3.000
 49P  H4   C9   C7   119.46  3.000
 49P  H4   C9   C8   120.94  3.000
 49P  C7   C9   C8   119.60  3.000
 49P  H5   C6   N2   120.76  3.000
 49P  H5   C6   C5   128.51  3.000
 49P  N2   C6   C5   110.72  3.000
 49P  H6   C3   N1   123.63  3.000
 49P  H6   C3   C5   130.38  3.000
 49P  N1   C3   C5   105.98  3.000
 49P  C4   C8   C9   117.85  3.000
 49P  C9   C8   C15  121.06  3.000
 49P  C4   C8   C15  121.09  3.000
 49P  N1   C7   C9   119.64  3.000
 49P  N1   C7   C14  120.58  3.000
 49P  C9   C7   C14  119.78  3.000
 49P  O13  C5   C3   125.23  3.000
 49P  O13  C5   C6   129.72  3.000
 49P  C3   C5   C6   105.05  3.000
 49P  F12  C4   F11  106.98  3.000
 49P  F11  C4   F10  106.45  3.000
 49P  F12  C4   F10  107.07  3.000
 49P  F11  C4   C8   111.54  3.000
 49P  F12  C4   C8   112.63  3.000
 49P  F10  C4   C8   111.81  3.000
 49P  N1   N2   C6   106.07  3.000
 49P  N2   N1   C7   120.15  3.000
 49P  N2   N1   C3   112.17  3.000
 49P  C7   N1   C3   127.68  3.000
 49P  H7   O13  C5   110.16  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
 49P  CONST_01  C9   C8   C15  C16    0.00   0.0  0
 49P  CONST_02  C9   C7   C14  C16    0.00   0.0  0
 49P  CONST_03  N1   C7   C14  C16  180.00   0.0  0
 49P  CONST_04  C7   C14  C16  C15    0.00   0.0  0
 49P  CONST_05  C7   C9   C8   C15    0.00   0.0  0
 49P  CONST_06  C8   C15  C16  C14    0.00   0.0  0
 49P  CONST_07  C8   C9   C7   C14    0.00   0.0  0
 49P  CONST_08  C3   N1   C7   C14    0.00   0.0  0
 49P  CONST_09  N2   N1   C7   C14  180.00   0.0  0
 49P  CONST_10  C3   N1   C7   C9   180.00   0.0  0
 49P  CONST_11  N2   N1   C7   C9     0.00   0.0  0
 49P  CONST_12  C7   N1   N2   C6   180.00   0.0  0
 49P  CONST_13  C3   N1   N2   C6     0.00   0.0  0
 49P  CONST_14  N1   C3   C5   C6     0.00   0.0  0
 49P  CONST_15  N2   C6   C5   C3     0.00   0.0  0
 49P  CONST_16  N1   C7   C9   C8   180.00   0.0  0
 49P  CONST_17  C5   C3   N1   C7   180.00   0.0  0
 49P  CONST_18  N2   N1   C3   C5     0.00   0.0  0
 49P  CONST_19  N1   N2   C6   C5     0.00   0.0  0
 49P  CONST_20  C4   C8   C15  C16  180.00   0.0  0
 49P  CONST_21  C4   C8   C9   C7   180.00   0.0  0
 49P  CONST_22  O13  C5   C6   N2   180.00   0.0  0
 49P  CONST_23  O13  C5   C3   N1   180.00   0.0  0
 49P  CONST_24  H3   C14  C16  C15  180.00   0.0  0
 49P  CONST_25  H4   C9   C8   C15  180.00   0.0  0
 49P  CONST_26  H2   C15  C16  C14  180.00   0.0  0
 49P  CONST_27  H6   C3   C5   C6   180.00   0.0  0
 49P  CONST_28  H5   C6   C5   C3   180.00   0.0  0
 49P  CONST_29  H1   C16  C15  C8   180.00   0.0  0
 49P  Var_01    F10  C4   C8   C15  128.40  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
 49P  plan-1  C6   0.020
 49P  plan-1  C3   0.020
 49P  plan-1  C7   0.020
 49P  plan-1  C5   0.020
 49P  plan-1  N2   0.020
 49P  plan-1  N1   0.020
 49P  plan-1  H5   0.020
 49P  plan-1  H6   0.020
 49P  plan-1  O13  0.020
 49P  plan-2  C16  0.020
 49P  plan-2  C15  0.020
 49P  plan-2  C14  0.020
 49P  plan-2  C9   0.020
 49P  plan-2  C8   0.020
 49P  plan-2  C7   0.020
 49P  plan-2  C4   0.020
 49P  plan-2  N1   0.020
 49P  plan-2  H1   0.020
 49P  plan-2  H2   0.020
 49P  plan-2  H3   0.020
 49P  plan-2  H4   0.020

