# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 12:19:52 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 4-phenyl-3-(trifluoromethyl)-1H-pyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1n[nH]cc1c2ccccc2
#
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
 1Z8  1Z8  4-phenyl-3-(trifluoromethyl)-1H-pyrazole  ligand  22  15  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1Z8
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
 1Z8  C2   C  CT    0   1.062  -1.6994  -1.0498  -0.1074
 1Z8  C5   C  CR5   0  -0.045  -1.3954   0.3963   0.0525
 1Z8  C10  C  CR5   0  -0.129  -0.1367   1.0319   0.1286
 1Z8  C11  C  CR6   0   0.058   1.2244   0.4863   0.0799
 1Z8  C12  C  CR16  0  -0.320   1.6003  -0.6171   0.8466
 1Z8  C13  C  CR16  0  -0.238   2.9001  -1.0994   0.8007
 1Z8  C14  C  CR16  0  -0.265   3.8482  -0.4851  -0.0068
 1Z8  C15  C  CR16  0  -0.239   3.4866   0.6189  -0.7671
 1Z8  C16  C  CR16  0  -0.311   2.1854   1.0984  -0.7264
 1Z8  F1   F  F     0  -0.318  -1.5899  -1.7237   1.0500
 1Z8  F3   F  F     0  -0.305  -2.9405  -1.2492  -0.5521
 1Z8  F4   F  F     0  -0.309  -0.8599  -1.6335  -0.9705
 1Z8  N6   N  N     0  -0.267  -2.3910   1.2587   0.1226
 1Z8  N7   N  NR15  0  -0.418  -1.8088   2.4331   0.2442
 1Z8  C9   C  CR15  0   0.027  -0.4700   2.3653   0.2490
 1Z8  H18  H  HCR6  0   0.247   0.8865  -1.0923   1.5060
 1Z8  H19  H  HCR6  0   0.259   3.1728  -1.9559   1.4037
 1Z8  H20  H  HCR6  0   0.258   4.8621  -0.8617  -0.0405
 1Z8  H21  H  HCR6  0   0.259   4.2158   1.1045  -1.4023
 1Z8  H22  H  HCR6  0   0.253   1.9094   1.9506  -1.3352
 1Z8  H8   H  HNR5  0   0.434  -2.3738   3.2652   0.3192
 1Z8  H17  H  HCR5  0   0.305   0.1510   3.2404   0.3502

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
 1Z8  F4   C2   single    1.338  0.020  1.338
 1Z8  C13  C12  aromatic  1.387  0.020  1.387
 1Z8  C13  C14  aromatic  1.389  0.020  1.389
 1Z8  C12  C11  aromatic  1.395  0.020  1.395
 1Z8  F1   C2   single    1.344  0.020  1.344
 1Z8  C14  C15  aromatic  1.388  0.020  1.388
 1Z8  C11  C10  single    1.467  0.020  1.467
 1Z8  C11  C16  aromatic  1.396  0.020  1.396
 1Z8  C10  C9   aromatic  1.380  0.020  1.380
 1Z8  C10  C5   aromatic  1.412  0.020  1.412
 1Z8  C9   N7   aromatic  1.341  0.020  1.341
 1Z8  N7   N6   aromatic  1.316  0.020  1.316
 1Z8  C5   C2   single    1.486  0.020  1.486
 1Z8  C5   N6   aromatic  1.319  0.020  1.319
 1Z8  C2   F3   single    1.333  0.020  1.333
 1Z8  C15  C16  aromatic  1.387  0.020  1.387
 1Z8  C12  H18  single    0.930  0.020  1.080
 1Z8  C13  H19  single    0.930  0.020  1.080
 1Z8  C14  H20  single    0.930  0.020  1.080
 1Z8  C15  H21  single    0.930  0.020  1.080
 1Z8  C16  H22  single    0.930  0.020  1.080
 1Z8  N7   H8   single    0.860  0.020  1.020
 1Z8  C9   H17  single    0.930  0.020  1.080

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
 1Z8  F4   C2   F3   107.68  3.000
 1Z8  F3   C2   F1   106.75  3.000
 1Z8  F4   C2   F1   106.60  3.000
 1Z8  F3   C2   C5   111.82  3.000
 1Z8  F1   C2   C5   112.24  3.000
 1Z8  F4   C2   C5   111.44  3.000
 1Z8  N6   C5   C10  112.06  3.000
 1Z8  N6   C5   C2   119.17  3.000
 1Z8  C10  C5   C2   128.76  3.000
 1Z8  C9   C10  C11  125.90  3.000
 1Z8  C9   C10  C5   102.97  3.000
 1Z8  C11  C10  C5   131.12  3.000
 1Z8  C16  C11  C12  118.60  3.000
 1Z8  C16  C11  C10  119.66  3.000
 1Z8  C12  C11  C10  121.72  3.000
 1Z8  H18  C12  C13  119.06  3.000
 1Z8  H18  C12  C11  120.31  3.000
 1Z8  C13  C12  C11  120.61  3.000
 1Z8  H19  C13  C14  120.13  3.000
 1Z8  H19  C13  C12  119.52  3.000
 1Z8  C14  C13  C12  120.34  3.000
 1Z8  H20  C14  C15  120.25  3.000
 1Z8  H20  C14  C13  120.26  3.000
 1Z8  C15  C14  C13  119.50  3.000
 1Z8  H21  C15  C16  119.62  3.000
 1Z8  H21  C15  C14  120.18  3.000
 1Z8  C16  C15  C14  120.20  3.000
 1Z8  H22  C16  C15  119.63  3.000
 1Z8  H22  C16  C11  119.62  3.000
 1Z8  C15  C16  C11  120.74  3.000
 1Z8  N7   N6   C5   104.74  3.000
 1Z8  H8   N7   C9   126.93  3.000
 1Z8  H8   N7   N6   119.68  3.000
 1Z8  C9   N7   N6   113.38  3.000
 1Z8  H17  C9   N7   122.32  3.000
 1Z8  H17  C9   C10  130.82  3.000
 1Z8  N7   C9   C10  106.85  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
 1Z8  CONST_03  N7   C9   C10  C5     0.00   0.0  0
 1Z8  CONST_04  C9   N7   N6   C5     0.00   0.0  0
 1Z8  CONST_05  C13  C12  C11  C10  180.00   0.0  0
 1Z8  CONST_06  C15  C16  C11  C10  180.00   0.0  0
 1Z8  CONST_07  N6   N7   C9   C10    0.00   0.0  0
 1Z8  CONST_08  N7   N6   C5   C10    0.00   0.0  0
 1Z8  CONST_09  C14  C13  C12  C11    0.00   0.0  0
 1Z8  CONST_10  N7   C9   C10  C11  180.00   0.0  0
 1Z8  CONST_11  N6   C5   C10  C11  180.00   0.0  0
 1Z8  CONST_12  C14  C15  C16  C11    0.00   0.0  0
 1Z8  CONST_13  C15  C14  C13  C12    0.00   0.0  0
 1Z8  CONST_15  C15  C16  C11  C12    0.00   0.0  0
 1Z8  CONST_16  C16  C11  C12  C13    0.00   0.0  0
 1Z8  CONST_17  C16  C15  C14  C13    0.00   0.0  0
 1Z8  CONST_19  C9   C10  C5   N6     0.00   0.0  0
 1Z8  CONST_20  C11  C10  C5   C2     0.00   0.0  0
 1Z8  CONST_21  C9   C10  C5   C2   180.00   0.0  0
 1Z8  CONST_22  N7   N6   C5   C2   180.00   0.0  0
 1Z8  CONST_23  H17  C9   C10  C5   180.00   0.0  0
 1Z8  CONST_24  H8   N7   N6   C5   180.00   0.0  0
 1Z8  CONST_25  H18  C12  C11  C10    0.00   0.0  0
 1Z8  CONST_26  H22  C16  C11  C10    0.00   0.0  0
 1Z8  CONST_27  H19  C13  C12  C11  180.00   0.0  0
 1Z8  CONST_28  H21  C15  C16  C11  180.00   0.0  0
 1Z8  CONST_29  H20  C14  C13  C12  180.00   0.0  0
 1Z8  Var_01    F4   C2   C5   C10  -39.88  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
 1Z8  plan-1  C2   0.020
 1Z8  plan-1  C5   0.020
 1Z8  plan-1  C10  0.020
 1Z8  plan-1  C11  0.020
 1Z8  plan-1  N6   0.020
 1Z8  plan-1  N7   0.020
 1Z8  plan-1  C9   0.020
 1Z8  plan-1  H8   0.020
 1Z8  plan-1  H17  0.020
 1Z8  plan-2  C10  0.020
 1Z8  plan-2  C11  0.020
 1Z8  plan-2  C12  0.020
 1Z8  plan-2  C13  0.020
 1Z8  plan-2  C14  0.020
 1Z8  plan-2  C15  0.020
 1Z8  plan-2  C16  0.020
 1Z8  plan-2  H18  0.020
 1Z8  plan-2  H19  0.020
 1Z8  plan-2  H20  0.020
 1Z8  plan-2  H21  0.020
 1Z8  plan-2  H22  0.020

