# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 23:47:43 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 4-(4-bromophenyl)-1H-pyrazol-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1n[nH]cc1c2ccc(Br)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
 8SS  8SS  4-(4-bromophenyl)-1H-pyrazol-3-amine  ligand  21  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8SS
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
 8SS  N1   N   NR15  0  -0.439  -4.6074   1.0114   0.1782
 8SS  N3   N   NH2   0  -0.851  -3.2668  -2.1286  -0.2108
 8SS  C4   C   CR16  0  -0.209   1.0466   1.2339  -0.4062
 8SS  C5   C   CR16  0  -0.324  -0.3377   1.2695  -0.4149
 8SS  C6   C   CR6   0   0.110  -1.1008   0.1946   0.0506
 8SS  C7   C   CR5   0  -0.159  -2.5579   0.2676   0.0607
 8SS  C8   C   CR15  0   0.007  -3.3345   1.4023   0.2127
 8SS  C1   C   CR16  0  -0.336  -0.4193  -0.9309   0.5211
 8SS  C2   C   CR16  0  -0.207   0.9665  -0.9866   0.5267
 8SS  C3   C   CR6   0  -0.132   1.6927   0.0993   0.0634
 8SS  N2   N   N     0  -0.313  -4.7470  -0.3086  -0.0012
 8SS  C9   C   CR5   0   0.362  -3.5157  -0.7759  -0.0692
 8SS  BR1  BR  BR    0  -0.053   3.5805   0.0348   0.0696
 8SS  H1   H   HNR5  0   0.420  -5.4238   1.5900   0.2857
 8SS  H2   H   HNH2  0   0.380  -2.4853  -2.3357  -0.8153
 8SS  H3   H   HNH2  0   0.376  -4.0802  -2.6441  -0.5144
 8SS  H5   H   HCR6  0   0.259  -0.8295   2.1509  -0.8062
 8SS  H6   H   HCR5  0   0.290  -3.0584   2.4338   0.3612
 8SS  H7   H   HCR6  0   0.264  -0.9695  -1.7765   0.9119
 8SS  H8   H   HCR6  0   0.279   1.4622  -1.8718   0.9020
 8SS  H4   H   HCR6  0   0.279   1.6049   2.0840  -0.7745

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
 8SS  BR1  C3  single    1.889  0.020  1.889
 8SS  C4   C3  aromatic  1.388  0.020  1.388
 8SS  C4   C5  aromatic  1.385  0.020  1.385
 8SS  C3   C2  aromatic  1.386  0.020  1.386
 8SS  C5   C6  aromatic  1.398  0.020  1.398
 8SS  C2   C1  aromatic  1.387  0.020  1.387
 8SS  C6   C1  aromatic  1.397  0.020  1.397
 8SS  C6   C7  single    1.459  0.020  1.459
 8SS  N3   C9  single    1.383  0.020  1.383
 8SS  C7   C9  aromatic  1.422  0.020  1.422
 8SS  C7   C8  aromatic  1.383  0.020  1.383
 8SS  C9   N2  aromatic  1.319  0.020  1.319
 8SS  C8   N1  aromatic  1.332  0.020  1.332
 8SS  N2   N1  aromatic  1.339  0.020  1.339
 8SS  N1   H1  single    0.860  0.020  1.020
 8SS  N3   H2  single    0.890  0.020  1.040
 8SS  N3   H3  single    0.890  0.020  1.040
 8SS  C4   H4  single    0.930  0.020  1.080
 8SS  C5   H5  single    0.930  0.020  1.080
 8SS  C8   H6  single    0.930  0.020  1.080
 8SS  C1   H7  single    0.930  0.020  1.080
 8SS  C2   H8  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
 8SS  H1   N1  N2  119.76  3.000
 8SS  H1   N1  C8  127.14  3.000
 8SS  N2   N1  C8  113.10  3.000
 8SS  H3   N3  H2  109.81  3.000
 8SS  H3   N3  C9  112.66  3.000
 8SS  H2   N3  C9  113.67  3.000
 8SS  H4   C4  C3  121.16  3.000
 8SS  H4   C4  C5  119.58  3.000
 8SS  C3   C4  C5  119.25  3.000
 8SS  H5   C5  C6  119.90  3.000
 8SS  H5   C5  C4  118.51  3.000
 8SS  C6   C5  C4  121.59  3.000
 8SS  C1   C6  C7  121.68  3.000
 8SS  C7   C6  C5  120.59  3.000
 8SS  C1   C6  C5  117.72  3.000
 8SS  C9   C7  C8  103.52  3.000
 8SS  C8   C7  C6  127.05  3.000
 8SS  C9   C7  C6  129.43  3.000
 8SS  H6   C8  C7  131.01  3.000
 8SS  H6   C8  N1  121.95  3.000
 8SS  C7   C8  N1  107.03  3.000
 8SS  H7   C1  C2  118.38  3.000
 8SS  H7   C1  C6  120.20  3.000
 8SS  C2   C1  C6  121.41  3.000
 8SS  H8   C2  C3  121.13  3.000
 8SS  H8   C2  C1  119.48  3.000
 8SS  C3   C2  C1  119.38  3.000
 8SS  BR1  C3  C2  119.72  3.000
 8SS  C2   C3  C4  120.65  3.000
 8SS  BR1  C3  C4  119.63  3.000
 8SS  C9   N2  N1  105.00  3.000
 8SS  N2   C9  C7  111.35  3.000
 8SS  N2   C9  N3  121.34  3.000
 8SS  C7   C9  N3  127.29  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
 8SS  CONST_01  C6   C7  C8  N1  180.00  0.0  0
 8SS  CONST_02  C9   C7  C8  N1    0.00  0.0  0
 8SS  CONST_03  C7   C9  N2  N1    0.00  0.0  0
 8SS  CONST_04  C1   C2  C3  C4    0.00  0.0  0
 8SS  CONST_05  C1   C6  C5  C4    0.00  0.0  0
 8SS  CONST_06  C7   C6  C5  C4  180.00  0.0  0
 8SS  CONST_07  C2   C3  C4  C5    0.00  0.0  0
 8SS  CONST_08  C2   C1  C6  C5    0.00  0.0  0
 8SS  CONST_11  C3   C4  C5  C6    0.00  0.0  0
 8SS  CONST_12  C3   C2  C1  C6    0.00  0.0  0
 8SS  CONST_13  N2   C9  C7  C6  180.00  0.0  0
 8SS  CONST_14  C2   C1  C6  C7  180.00  0.0  0
 8SS  CONST_15  N2   N1  C8  C7    0.00  0.0  0
 8SS  CONST_17  N2   C9  C7  C8    0.00  0.0  0
 8SS  CONST_18  C9   N2  N1  C8    0.00  0.0  0
 8SS  CONST_20  N3   C9  N2  N1  180.00  0.0  0
 8SS  CONST_21  C6   C7  C9  N3    0.00  0.0  0
 8SS  CONST_22  C8   C7  C9  N3  180.00  0.0  0
 8SS  CONST_23  BR1  C3  C4  C5  180.00  0.0  0
 8SS  CONST_24  BR1  C3  C2  C1  180.00  0.0  0
 8SS  CONST_25  H8   C2  C3  C4  180.00  0.0  0
 8SS  CONST_26  H7   C1  C6  C5  180.00  0.0  0
 8SS  CONST_27  H4   C4  C5  C6  180.00  0.0  0
 8SS  CONST_28  H6   C8  C7  C6    0.00  0.0  0
 8SS  CONST_29  H5   C5  C6  C7    0.00  0.0  0
 8SS  CONST_30  H1   N1  C8  C7  180.00  0.0  0
 8SS  CONST_32  H3   N3  C9  C7  180.00  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
 8SS  plan-1  N1   0.020
 8SS  plan-1  N3   0.020
 8SS  plan-1  C6   0.020
 8SS  plan-1  C7   0.020
 8SS  plan-1  C8   0.020
 8SS  plan-1  N2   0.020
 8SS  plan-1  C9   0.020
 8SS  plan-1  H1   0.020
 8SS  plan-1  H6   0.020
 8SS  plan-2  C4   0.020
 8SS  plan-2  C5   0.020
 8SS  plan-2  C6   0.020
 8SS  plan-2  C7   0.020
 8SS  plan-2  C1   0.020
 8SS  plan-2  C2   0.020
 8SS  plan-2  C3   0.020
 8SS  plan-2  BR1  0.020
 8SS  plan-2  H5   0.020
 8SS  plan-2  H7   0.020
 8SS  plan-2  H8   0.020
 8SS  plan-2  H4   0.020
 8SS  plan-3  N3   0.020
 8SS  plan-3  C9   0.020
 8SS  plan-3  H2   0.020
 8SS  plan-3  H3   0.020

