# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 12:11:44 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 4-(4-fluorophenyl)-3-methyl-1H-pyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1n[nH]cc1c2ccc(F)cc2
#
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
 1Z6  1Z6  4-(4-fluorophenyl)-3-methyl-1H-pyrazole  ligand  22  13  .  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_1Z6
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
 1Z6  C1   C  CH3   0  -0.760   2.0098   2.1729  -0.4874
 1Z6  C2   C  CR5   0   0.235   2.2293   0.7296  -0.1858
 1Z6  N4   N  NR15  0  -0.431   3.3012  -1.0573   0.1478
 1Z6  C6   C  CR15  0   0.004   2.0190  -1.4255   0.2451
 1Z6  C7   C  CR5   0  -0.147   1.2649  -0.2875   0.0353
 1Z6  C8   C  CR6   0   0.066  -0.1957  -0.1993   0.0246
 1Z6  C10  C  CR16  0  -0.394  -2.2506   1.0028   0.5008
 1Z6  C11  C  CR6   0   0.508  -2.9718  -0.0690   0.0141
 1Z6  C13  C  CR16  0  -0.394  -2.3513  -1.2063  -0.4655
 1Z6  C14  C  CR16  0  -0.308  -0.9662  -1.2590  -0.4620
 1Z6  N3   N  N     0  -0.289   3.4529   0.2359  -0.1158
 1Z6  C9   C  CR16  0  -0.309  -0.8654   0.9270   0.5068
 1Z6  F12  F  F     0  -0.317  -4.3140  -0.0038   0.0060
 1Z6  H1   H  HCH3  0   0.248   1.7344   2.7382   0.4047
 1Z6  H2   H  HCH3  0   0.256   2.9179   2.6200  -0.8890
 1Z6  H3   H  HCH3  0   0.247   1.2110   2.3111  -1.2164
 1Z6  H4   H  HNR5  0   0.421   4.1107  -1.6458   0.2598
 1Z6  H5   H  HCR5  0   0.289   1.7316  -2.4409   0.4654
 1Z6  H6   H  HCR6  0   0.279  -2.7565   1.8806   0.8808
 1Z6  H7   H  HCR6  0   0.279  -2.9348  -2.0339  -0.8471
 1Z6  H8   H  HCR6  0   0.259  -0.4786  -2.1396  -0.8602
 1Z6  H9   H  HCR6  0   0.259  -0.3073   1.7581   0.9156

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
 1Z6  C10  C9   aromatic  1.387  0.020  1.387
 1Z6  C10  C11  aromatic  1.380  0.020  1.380
 1Z6  C9   C8   aromatic  1.396  0.020  1.396
 1Z6  C6   N4   aromatic  1.337  0.020  1.337
 1Z6  C6   C7   aromatic  1.381  0.020  1.381
 1Z6  F12  C11  single    1.344  0.020  1.344
 1Z6  C11  C13  aromatic  1.382  0.020  1.382
 1Z6  N4   N3   aromatic  1.329  0.020  1.329
 1Z6  C8   C7   single    1.463  0.020  1.463
 1Z6  C8   C14  aromatic  1.398  0.020  1.398
 1Z6  C7   C2   aromatic  1.419  0.020  1.419
 1Z6  N3   C2   aromatic  1.321  0.020  1.321
 1Z6  C2   C1   single    1.491  0.020  1.491
 1Z6  C13  C14  aromatic  1.386  0.020  1.386
 1Z6  C1   H1   single    0.970  0.020  1.090
 1Z6  C1   H2   single    0.970  0.020  1.090
 1Z6  C1   H3   single    0.970  0.020  1.090
 1Z6  N4   H4   single    0.860  0.020  1.020
 1Z6  C6   H5   single    0.930  0.020  1.080
 1Z6  C10  H6   single    0.930  0.020  1.080
 1Z6  C13  H7   single    0.930  0.020  1.080
 1Z6  C14  H8   single    0.930  0.020  1.080
 1Z6  C9   H9   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
 1Z6  H3   C1   H2   108.20  3.000
 1Z6  H3   C1   H1   107.21  3.000
 1Z6  H2   C1   H1   107.40  3.000
 1Z6  H3   C1   C2   111.47  3.000
 1Z6  H2   C1   C2   110.45  3.000
 1Z6  H1   C1   C2   111.92  3.000
 1Z6  N3   C2   C7   110.69  3.000
 1Z6  N3   C2   C1   120.59  3.000
 1Z6  C7   C2   C1   128.72  3.000
 1Z6  H4   N4   N3   119.94  3.000
 1Z6  H4   N4   C6   126.99  3.000
 1Z6  N3   N4   C6   113.07  3.000
 1Z6  H5   C6   C7   131.41  3.000
 1Z6  H5   C6   N4   121.99  3.000
 1Z6  C7   C6   N4   106.59  3.000
 1Z6  C8   C7   C6   126.57  3.000
 1Z6  C8   C7   C2   129.35  3.000
 1Z6  C6   C7   C2   104.07  3.000
 1Z6  C9   C8   C14  117.87  3.000
 1Z6  C14  C8   C7   120.47  3.000
 1Z6  C9   C8   C7   121.66  3.000
 1Z6  H6   C10  C9   120.64  3.000
 1Z6  H6   C10  C11  120.62  3.000
 1Z6  C9   C10  C11  118.73  3.000
 1Z6  F12  C11  C13  119.11  3.000
 1Z6  C13  C11  C10  121.80  3.000
 1Z6  F12  C11  C10  119.10  3.000
 1Z6  H7   C13  C14  120.71  3.000
 1Z6  H7   C13  C11  120.65  3.000
 1Z6  C14  C13  C11  118.64  3.000
 1Z6  H8   C14  C13  118.69  3.000
 1Z6  H8   C14  C8   119.77  3.000
 1Z6  C13  C14  C8   121.53  3.000
 1Z6  N4   N3   C2   105.57  3.000
 1Z6  H9   C9   C10  118.36  3.000
 1Z6  H9   C9   C8   120.20  3.000
 1Z6  C10  C9   C8   121.43  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
 1Z6  CONST_01  N4   C6   C7   C2     0.00   0.0  0
 1Z6  CONST_04  C6   N4   N3   C2     0.00   0.0  0
 1Z6  CONST_05  C8   C7   C6   N4   180.00   0.0  0
 1Z6  CONST_06  C7   C2   N3   N4     0.00   0.0  0
 1Z6  CONST_09  N3   C2   C7   C6     0.00   0.0  0
 1Z6  CONST_10  N3   N4   C6   C7     0.00   0.0  0
 1Z6  CONST_11  C10  C9   C8   C7   180.00   0.0  0
 1Z6  CONST_12  C13  C14  C8   C7   180.00   0.0  0
 1Z6  CONST_13  C11  C10  C9   C8     0.00   0.0  0
 1Z6  CONST_14  N3   C2   C7   C8   180.00   0.0  0
 1Z6  CONST_15  C11  C13  C14  C8     0.00   0.0  0
 1Z6  CONST_16  C14  C8   C9   C10    0.00   0.0  0
 1Z6  CONST_17  C14  C13  C11  C10    0.00   0.0  0
 1Z6  CONST_18  C9   C10  C11  C13    0.00   0.0  0
 1Z6  CONST_19  C9   C8   C14  C13    0.00   0.0  0
 1Z6  CONST_20  C6   C7   C2   C1   180.00   0.0  0
 1Z6  CONST_21  C8   C7   C2   C1     0.00   0.0  0
 1Z6  CONST_22  N4   N3   C2   C1   180.00   0.0  0
 1Z6  CONST_23  F12  C11  C13  C14  180.00   0.0  0
 1Z6  CONST_24  F12  C11  C10  C9   180.00   0.0  0
 1Z6  CONST_25  H5   C6   C7   C2   180.00   0.0  0
 1Z6  CONST_26  H4   N4   N3   C2   180.00   0.0  0
 1Z6  CONST_27  H9   C9   C8   C7     0.00   0.0  0
 1Z6  CONST_28  H8   C14  C8   C7     0.00   0.0  0
 1Z6  CONST_29  H6   C10  C9   C8   180.00   0.0  0
 1Z6  CONST_30  H7   C13  C14  C8   180.00   0.0  0
 1Z6  Var_01    H1   C1   C2   C7    77.15  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
 1Z6  plan-1  C1   0.020
 1Z6  plan-1  C2   0.020
 1Z6  plan-1  N4   0.020
 1Z6  plan-1  C6   0.020
 1Z6  plan-1  C7   0.020
 1Z6  plan-1  C8   0.020
 1Z6  plan-1  N3   0.020
 1Z6  plan-1  H4   0.020
 1Z6  plan-1  H5   0.020
 1Z6  plan-2  C7   0.020
 1Z6  plan-2  C8   0.020
 1Z6  plan-2  C10  0.020
 1Z6  plan-2  C11  0.020
 1Z6  plan-2  C13  0.020
 1Z6  plan-2  C14  0.020
 1Z6  plan-2  C9   0.020
 1Z6  plan-2  F12  0.020
 1Z6  plan-2  H6   0.020
 1Z6  plan-2  H7   0.020
 1Z6  plan-2  H8   0.020
 1Z6  plan-2  H9   0.020

