# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 12:51:55 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 5-phenyl-1H-pyrazol-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc([nH]n1)c2ccccc2
#
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
 HX4  HX4  5-phenyl-1H-pyrazol-3-amine  ligand  21  12  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HX4
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
 HX4  C1   C  CR16  0  -0.236  -2.8777   1.3175   0.1795
 HX4  C2   C  CR16  0  -0.264  -3.6561   0.1802   0.0039
 HX4  C3   C  CR16  0  -0.238  -3.0393  -1.0516  -0.1703
 HX4  C4   C  CR16  0  -0.304  -1.6557  -1.1475  -0.1716
 HX4  C5   C  CR6   0   0.074  -0.8658  -0.0108   0.0115
 HX4  C6   C  CR16  0  -0.317  -1.4951   1.2232   0.1870
 HX4  C7   C  CR5   0   0.440   0.5923  -0.0895   0.0170
 HX4  N8   N  NR15  0  -0.528   1.2710  -1.2209   0.2729
 HX4  N9   N  N     0  -0.317   2.6006  -1.0615   0.2277
 HX4  C10  C  CR5   0   0.400   2.7795   0.2083  -0.0906
 HX4  C11  C  CR15  0  -0.572   1.5465   0.8778  -0.2355
 HX4  N12  N  NH2   0  -0.857   4.0405   0.7288  -0.3096
 HX4  H1   H  HCR6  0   0.261  -3.3484   2.2819   0.3195
 HX4  H2   H  HCR6  0   0.260  -4.7356   0.2537   0.0012
 HX4  H3   H  HCR6  0   0.262  -3.6366  -1.9421  -0.3161
 HX4  H4   H  HCR6  0   0.253  -1.1973  -2.1150  -0.3352
 HX4  H5   H  HCR6  0   0.256  -0.8995   2.1138   0.3427
 HX4  H6   H  HNR5  0   0.416   0.8942  -2.1086   0.5610
 HX4  H7   H  HCR5  0   0.265   1.3830   1.9077  -0.5083
 HX4  H8   H  HNH2  0   0.370   4.7755   0.1960   0.1306
 HX4  H9   H  HNH2  0   0.377   4.1236   1.7043  -0.0695

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
 HX4  C1   C2   aromatic  1.389  0.020  1.389
 HX4  C1   C6   aromatic  1.386  0.020  1.386
 HX4  C2   C3   aromatic  1.389  0.020  1.389
 HX4  C6   C5   aromatic  1.396  0.020  1.396
 HX4  C3   C4   aromatic  1.387  0.020  1.387
 HX4  C5   C4   aromatic  1.396  0.020  1.396
 HX4  C5   C7   single    1.460  0.020  1.460
 HX4  C11  C7   aromatic  1.382  0.020  1.382
 HX4  C11  C10  aromatic  1.410  0.020  1.410
 HX4  C7   N8   aromatic  1.344  0.020  1.344
 HX4  C10  N12  single    1.382  0.020  1.382
 HX4  C10  N9   aromatic  1.321  0.020  1.321
 HX4  N8   N9   aromatic  1.340  0.020  1.340
 HX4  C1   H1   single    0.930  0.020  1.080
 HX4  C2   H2   single    0.930  0.020  1.080
 HX4  C3   H3   single    0.930  0.020  1.080
 HX4  C4   H4   single    0.930  0.020  1.080
 HX4  C6   H5   single    0.930  0.020  1.080
 HX4  N8   H6   single    0.860  0.020  1.020
 HX4  C11  H7   single    0.930  0.020  1.080
 HX4  N12  H8   single    0.890  0.020  1.040
 HX4  N12  H9   single    0.890  0.020  1.040

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
 HX4  H1   C1   C6   119.60  3.000
 HX4  H1   C1   C2   120.15  3.000
 HX4  C6   C1   C2   120.26  3.000
 HX4  H2   C2   C3   120.21  3.000
 HX4  H2   C2   C1   120.24  3.000
 HX4  C3   C2   C1   119.55  3.000
 HX4  H3   C3   C4   119.58  3.000
 HX4  H3   C3   C2   120.11  3.000
 HX4  C4   C3   C2   120.30  3.000
 HX4  H4   C4   C5   120.51  3.000
 HX4  H4   C4   C3   118.96  3.000
 HX4  C5   C4   C3   120.53  3.000
 HX4  C7   C5   C6   119.82  3.000
 HX4  C7   C5   C4   121.43  3.000
 HX4  C6   C5   C4   118.75  3.000
 HX4  H5   C6   C5   119.81  3.000
 HX4  H5   C6   C1   119.58  3.000
 HX4  C5   C6   C1   120.61  3.000
 HX4  C11  C7   N8   105.99  3.000
 HX4  N8   C7   C5   123.39  3.000
 HX4  C11  C7   C5   130.62  3.000
 HX4  H6   N8   N9   119.08  3.000
 HX4  H6   N8   C7   127.44  3.000
 HX4  N9   N8   C7   113.24  3.000
 HX4  C10  N9   N8   104.88  3.000
 HX4  N12  C10  C11  127.07  3.000
 HX4  N12  C10  N9   121.58  3.000
 HX4  C11  C10  N9   111.26  3.000
 HX4  H7   C11  C10  127.75  3.000
 HX4  H7   C11  C7   127.61  3.000
 HX4  C10  C11  C7   104.63  3.000
 HX4  H9   N12  H8   110.31  3.000
 HX4  H9   N12  C10  113.71  3.000
 HX4  H8   N12  C10  113.38  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
 HX4  CONST_01  C4   C3   C2   C1    0.00  0.0  0
 HX4  CONST_02  C4   C5   C6   C1    0.00  0.0  0
 HX4  CONST_03  C7   C5   C6   C1  180.00  0.0  0
 HX4  CONST_04  C5   C6   C1   C2    0.00  0.0  0
 HX4  CONST_05  C5   C4   C3   C2    0.00  0.0  0
 HX4  CONST_06  C6   C1   C2   C3    0.00  0.0  0
 HX4  CONST_07  C6   C5   C4   C3    0.00  0.0  0
 HX4  CONST_08  C7   C5   C4   C3  180.00  0.0  0
 HX4  CONST_11  C10  C11  C7   C5  180.00  0.0  0
 HX4  CONST_12  N9   N8   C7   C5  180.00  0.0  0
 HX4  CONST_15  N9   C10  C11  C7    0.00  0.0  0
 HX4  CONST_16  C10  N9   N8   C7    0.00  0.0  0
 HX4  CONST_17  C10  C11  C7   N8    0.00  0.0  0
 HX4  CONST_18  C11  C10  N9   N8    0.00  0.0  0
 HX4  CONST_19  C11  C7   N8   N9    0.00  0.0  0
 HX4  CONST_20  N12  C10  C11  C7  180.00  0.0  0
 HX4  CONST_21  N12  C10  N9   N8  180.00  0.0  0
 HX4  CONST_22  H3   C3   C2   C1  180.00  0.0  0
 HX4  CONST_23  H5   C6   C1   C2  180.00  0.0  0
 HX4  CONST_24  H4   C4   C3   C2  180.00  0.0  0
 HX4  CONST_25  H1   C1   C2   C3  180.00  0.0  0
 HX4  CONST_26  H2   C2   C3   C4  180.00  0.0  0
 HX4  CONST_27  H7   C11  C7   C5    0.00  0.0  0
 HX4  CONST_28  H6   N8   C7   C5    0.00  0.0  0

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
 HX4  plan-1  C5   0.020
 HX4  plan-1  C7   0.020
 HX4  plan-1  N8   0.020
 HX4  plan-1  N9   0.020
 HX4  plan-1  C10  0.020
 HX4  plan-1  C11  0.020
 HX4  plan-1  N12  0.020
 HX4  plan-1  H6   0.020
 HX4  plan-1  H7   0.020
 HX4  plan-2  C1   0.020
 HX4  plan-2  C2   0.020
 HX4  plan-2  C3   0.020
 HX4  plan-2  C4   0.020
 HX4  plan-2  C5   0.020
 HX4  plan-2  C6   0.020
 HX4  plan-2  C7   0.020
 HX4  plan-2  H1   0.020
 HX4  plan-2  H2   0.020
 HX4  plan-2  H3   0.020
 HX4  plan-2  H4   0.020
 HX4  plan-2  H5   0.020
 HX4  plan-3  C10  0.020
 HX4  plan-3  N12  0.020
 HX4  plan-3  H8   0.020
 HX4  plan-3  H9   0.020

