# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 05:12:31 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(N)[nH]nc1c2ccc(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
 50C  50C  3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-amine  ligand  24  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_50C
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
 50C  C10  C  CR16  0  -0.397  -2.5517   1.0267   0.4647
 50C  C13  C  CR16  0  -0.398  -2.6895  -1.2143  -0.4249
 50C  C02  C  CR5   0  -0.200   1.8936   0.7005  -0.2126
 50C  C03  C  CR5   0   0.516   3.1093   0.0421  -0.1208
 50C  N04  N  NH2   0  -0.856   4.3876   0.5073  -0.3233
 50C  N05  N  NR15  0  -0.488   2.8296  -1.2500   0.1269
 50C  N06  N  N     0  -0.327   1.5172  -1.4968   0.2100
 50C  C07  C  CR5   0   0.239   0.9418  -0.3235   0.0097
 50C  C08  C  CR6   0   0.055  -0.5212  -0.2186   0.0097
 50C  C09  C  CR16  0  -0.303  -1.1672   0.9334   0.4589
 50C  C11  C  CR6   0   0.513  -3.2899  -0.0514   0.0195
 50C  F12  F  F     0  -0.316  -4.6307   0.0317   0.0188
 50C  C14  C  CR16  0  -0.278  -1.3060  -1.2884  -0.4274
 50C  H1   H  HCR6  0   0.280  -3.0436   1.9225   0.8202
 50C  H2   H  HCR6  0   0.279  -3.2891  -2.0459  -0.7718
 50C  H3   H  HCH3  0   0.239   1.5978   2.7727   0.3504
 50C  H4   H  HCH3  0   0.242   2.5319   2.5361  -1.1169
 50C  H5   H  HCH3  0   0.244   0.7971   2.2958  -1.1391
 50C  H6   H  HNH2  0   0.389   4.5074   1.4776  -0.0769
 50C  H7   H  HNH2  0   0.386   5.1158  -0.0503   0.0968
 50C  H8   H  HNR5  0   0.412   3.4886  -1.9989   0.2662
 50C  H9   H  HCR6  0   0.268  -0.5927   1.7702   0.8325
 50C  H10  H  HCR6  0   0.259  -0.8283  -2.1906  -0.7852
 50C  C01  C  CH3   0  -0.759   1.6942   2.1436  -0.5379

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
 50C  F12  C11  single    1.343  0.020  1.343
 50C  C10  C11  aromatic  1.380  0.020  1.380
 50C  C10  C09  aromatic  1.388  0.020  1.388
 50C  C11  C13  aromatic  1.382  0.020  1.382
 50C  C09  C08  aromatic  1.395  0.020  1.395
 50C  C13  C14  aromatic  1.386  0.020  1.386
 50C  C08  C14  aromatic  1.397  0.020  1.397
 50C  C08  C07  single    1.467  0.020  1.467
 50C  C01  C02  single    1.493  0.020  1.493
 50C  C02  C07  aromatic  1.416  0.020  1.416
 50C  C02  C03  aromatic  1.386  0.020  1.386
 50C  C07  N06  aromatic  1.322  0.020  1.322
 50C  N06  N05  aromatic  1.338  0.020  1.338
 50C  C03  N04  single    1.375  0.020  1.375
 50C  C03  N05  aromatic  1.345  0.020  1.345
 50C  C10  H1   single    0.930  0.020  1.080
 50C  C13  H2   single    0.930  0.020  1.080
 50C  C01  H3   single    0.970  0.020  1.090
 50C  C01  H4   single    0.970  0.020  1.090
 50C  C01  H5   single    0.970  0.020  1.090
 50C  N04  H6   single    0.890  0.020  1.040
 50C  N04  H7   single    0.890  0.020  1.040
 50C  N05  H8   single    0.860  0.020  1.020
 50C  C09  H9   single    0.930  0.020  1.080
 50C  C14  H10  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
 50C  H1   C10  C11  120.62  3.000
 50C  H1   C10  C09  120.71  3.000
 50C  C11  C10  C09  118.67  3.000
 50C  H2   C13  C14  120.77  3.000
 50C  H2   C13  C11  120.59  3.000
 50C  C14  C13  C11  118.64  3.000
 50C  C07  C02  C03  103.64  3.000
 50C  C03  C02  C01  126.22  3.000
 50C  C07  C02  C01  130.07  3.000
 50C  N05  C03  N04  123.05  3.000
 50C  N05  C03  C02  106.63  3.000
 50C  N04  C03  C02  130.17  3.000
 50C  H7   N04  H6   110.15  3.000
 50C  H7   N04  C03  115.00  3.000
 50C  H6   N04  C03  113.58  3.000
 50C  H8   N05  N06  119.73  3.000
 50C  H8   N05  C03  127.14  3.000
 50C  N06  N05  C03  113.12  3.000
 50C  C07  N06  N05  104.70  3.000
 50C  C08  C07  N06  119.84  3.000
 50C  N06  C07  C02  111.91  3.000
 50C  C08  C07  C02  128.23  3.000
 50C  C14  C08  C09  118.23  3.000
 50C  C14  C08  C07  120.37  3.000
 50C  C09  C08  C07  121.39  3.000
 50C  H9   C09  C08  120.28  3.000
 50C  H9   C09  C10  118.45  3.000
 50C  C08  C09  C10  121.26  3.000
 50C  F12  C11  C13  119.04  3.000
 50C  C13  C11  C10  121.91  3.000
 50C  F12  C11  C10  119.06  3.000
 50C  H10  C14  C08  119.61  3.000
 50C  H10  C14  C13  119.09  3.000
 50C  C08  C14  C13  121.30  3.000
 50C  H5   C01  H4   106.79  3.000
 50C  H5   C01  H3   107.17  3.000
 50C  H4   C01  H3   106.98  3.000
 50C  H5   C01  C02  111.40  3.000
 50C  H4   C01  C02  111.15  3.000
 50C  H3   C01  C02  113.02  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
 50C  CONST_01  C14  C13  C11  C10    0.00   0.0  0
 50C  CONST_02  C14  C08  C09  C10    0.00   0.0  0
 50C  CONST_03  C07  C08  C09  C10  180.00   0.0  0
 50C  CONST_04  C09  C10  C11  C13    0.00   0.0  0
 50C  CONST_05  C09  C08  C14  C13    0.00   0.0  0
 50C  CONST_06  C07  C08  C14  C13  180.00   0.0  0
 50C  CONST_09  N05  N06  C07  C02    0.00   0.0  0
 50C  CONST_10  N06  N05  C03  C02    0.00   0.0  0
 50C  CONST_11  C08  C07  C02  C03  180.00   0.0  0
 50C  CONST_12  N06  C07  C02  C03    0.00   0.0  0
 50C  CONST_13  C07  N06  N05  C03    0.00   0.0  0
 50C  CONST_14  C08  C07  N06  N05  180.00   0.0  0
 50C  CONST_15  C07  C02  C03  N05    0.00   0.0  0
 50C  CONST_18  C11  C10  C09  C08    0.00   0.0  0
 50C  CONST_19  C11  C13  C14  C08    0.00   0.0  0
 50C  CONST_20  C08  C07  C02  C01    0.00   0.0  0
 50C  CONST_21  N06  C07  C02  C01  180.00   0.0  0
 50C  CONST_22  N05  C03  C02  C01  180.00   0.0  0
 50C  CONST_23  C07  C02  C03  N04  180.00   0.0  0
 50C  CONST_24  N06  N05  C03  N04  180.00   0.0  0
 50C  CONST_25  F12  C11  C10  C09  180.00   0.0  0
 50C  CONST_26  C14  C13  C11  F12  180.00   0.0  0
 50C  CONST_27  H2   C13  C11  C10  180.00   0.0  0
 50C  CONST_28  H1   C10  C11  C13  180.00   0.0  0
 50C  CONST_29  H8   N05  C03  C02  180.00   0.0  0
 50C  CONST_30  H9   C09  C08  C07    0.00   0.0  0
 50C  CONST_31  H10  C14  C08  C07    0.00   0.0  0
 50C  Var_01    H3   C01  C02  C03  -95.10  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
 50C  plan-1  C02  0.020
 50C  plan-1  C03  0.020
 50C  plan-1  N04  0.020
 50C  plan-1  N05  0.020
 50C  plan-1  N06  0.020
 50C  plan-1  C07  0.020
 50C  plan-1  C08  0.020
 50C  plan-1  H8   0.020
 50C  plan-1  C01  0.020
 50C  plan-2  C10  0.020
 50C  plan-2  C13  0.020
 50C  plan-2  C07  0.020
 50C  plan-2  C08  0.020
 50C  plan-2  C09  0.020
 50C  plan-2  C11  0.020
 50C  plan-2  F12  0.020
 50C  plan-2  C14  0.020
 50C  plan-2  H1   0.020
 50C  plan-2  H2   0.020
 50C  plan-2  H9   0.020
 50C  plan-2  H10  0.020
 50C  plan-3  C03  0.020
 50C  plan-3  N04  0.020
 50C  plan-3  H6   0.020
 50C  plan-3  H7   0.020

