# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 19:21:51 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 3-(4-chlorophenyl)-1H-pyrazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1[nH]nc(c1)c2ccc(Cl)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
 JKV  JKV  3-(4-chlorophenyl)-1H-pyrazol-5-amine  ligand  21  13  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JKV
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
 JKV  C10   C   CR6   0  -0.059  -2.7200   0.0038  -0.0010
 JKV  C13   C   CR16  0  -0.340  -0.6238  -1.1456  -0.0012
 JKV  C02   C   CR5   0   0.602   3.6829  -0.4082   0.0112
 JKV  C03   C   CR15  0  -0.592   2.4242  -0.9907   0.0076
 JKV  C04   C   CR5   0   0.288   1.5305   0.1016   0.0076
 JKV  N05   N   N     0  -0.332   2.1718   1.2552   0.0103
 JKV  N06   N   NR15  0  -0.492   3.4726   0.9231   0.0142
 JKV  C07   C   CR6   0   0.076   0.0657   0.0662   0.0055
 JKV  C08   C   CR16  0  -0.300  -0.6780   1.2483   0.0086
 JKV  C09   C   CR16  0  -0.194  -2.0618   1.2250   0.0055
 JKV  CL11  CL  CL    0  -0.132  -4.4534  -0.0340  -0.0047
 JKV  C12   C   CR16  0  -0.189  -2.0098  -1.1853  -0.0040
 JKV  H131  H   HCR6  0   0.256  -0.0821  -2.0825  -0.0037
 JKV  H011  H   HNH2  0   0.404   5.0234  -1.9550   0.0250
 JKV  H012  H   HNH2  0   0.400   5.7490  -0.3989   0.0260
 JKV  H031  H   HCR5  0   0.258   2.2100  -2.0463   0.0067
 JKV  H061  H   HNR5  0   0.412   4.1720   1.6473   0.0101
 JKV  H081  H   HCR6  0   0.260  -0.1690   2.2029   0.0137
 JKV  H091  H   HCR6  0   0.279  -2.6213   2.1507   0.0080
 JKV  H121  H   HCR6  0   0.279  -2.5256  -2.1359  -0.0099
 JKV  N01   N   NH2   0  -0.885   4.9166  -0.9585   0.0096

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
 JKV  N01  C02   single    1.351  0.020  1.351
 JKV  N06  C02   aromatic  1.348  0.020  1.348
 JKV  N06  N05   aromatic  1.343  0.020  1.343
 JKV  C02  C03   aromatic  1.387  0.020  1.387
 JKV  N05  C04   aromatic  1.320  0.020  1.320
 JKV  C03  C04   aromatic  1.411  0.020  1.411
 JKV  C04  C07   single    1.465  0.020  1.465
 JKV  C07  C08   aromatic  1.397  0.020  1.397
 JKV  C07  C13   aromatic  1.394  0.020  1.394
 JKV  C08  C09   aromatic  1.384  0.020  1.384
 JKV  C13  C12   aromatic  1.387  0.020  1.387
 JKV  C09  C10   aromatic  1.387  0.020  1.387
 JKV  C12  C10   aromatic  1.385  0.020  1.385
 JKV  C10  CL11  single    1.734  0.020  1.734
 JKV  C13  H131  single    0.930  0.020  1.080
 JKV  N01  H011  single    0.860  0.020  1.020
 JKV  N01  H012  single    0.860  0.020  1.020
 JKV  C03  H031  single    0.930  0.020  1.080
 JKV  N06  H061  single    0.860  0.020  1.020
 JKV  C08  H081  single    0.930  0.020  1.080
 JKV  C09  H091  single    0.930  0.020  1.080
 JKV  C12  H121  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
 JKV  C12   C10  CL11  119.60  3.000
 JKV  CL11  C10  C09   119.57  3.000
 JKV  C12   C10  C09   120.83  3.000
 JKV  H131  C13  C12   118.39  3.000
 JKV  H131  C13  C07   120.33  3.000
 JKV  C12   C13  C07   121.28  3.000
 JKV  N06   C02  C03   105.86  3.000
 JKV  C03   C02  N01   131.13  3.000
 JKV  N06   C02  N01   123.02  3.000
 JKV  H031  C03  C04   129.24  3.000
 JKV  H031  C03  C02   126.31  3.000
 JKV  C04   C03  C02   104.45  3.000
 JKV  C07   C04  N05   120.46  3.000
 JKV  C07   C04  C03   127.90  3.000
 JKV  N05   C04  C03   111.64  3.000
 JKV  N06   N05  C04   104.75  3.000
 JKV  H061  N06  N05   119.68  3.000
 JKV  H061  N06  C02   127.02  3.000
 JKV  N05   N06  C02   113.30  3.000
 JKV  C08   C07  C04   120.79  3.000
 JKV  C08   C07  C13   118.19  3.000
 JKV  C04   C07  C13   121.02  3.000
 JKV  H081  C08  C09   119.03  3.000
 JKV  H081  C08  C07   119.76  3.000
 JKV  C09   C08  C07   121.21  3.000
 JKV  H091  C09  C08   120.19  3.000
 JKV  H091  C09  C10   120.52  3.000
 JKV  C08   C09  C10   119.29  3.000
 JKV  H121  C12  C13   120.13  3.000
 JKV  H121  C12  C10   120.66  3.000
 JKV  C13   C12  C10   119.21  3.000
 JKV  H012  N01  H011  117.77  3.000
 JKV  H012  N01  C02   122.04  3.000
 JKV  H011  N01  C02   120.15  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
 JKV  CONST_01  C07   C08  C09  C10    0.00  0.0  0
 JKV  CONST_02  C07   C13  C12  C10    0.00  0.0  0
 JKV  CONST_03  N05   C04  C07  C13  180.00  0.0  0
 JKV  CONST_04  C03   C04  C07  C13    0.00  0.0  0
 JKV  CONST_05  C09   C08  C07  C13    0.00  0.0  0
 JKV  CONST_06  C09   C10  C12  C13    0.00  0.0  0
 JKV  CONST_07  C04   N05  N06  C02    0.00  0.0  0
 JKV  CONST_08  N05   C04  C03  C02    0.00  0.0  0
 JKV  CONST_09  C07   C04  C03  C02  180.00  0.0  0
 JKV  CONST_10  N05   N06  C02  C03    0.00  0.0  0
 JKV  CONST_11  N06   N05  C04  C03    0.00  0.0  0
 JKV  CONST_12  C08   C07  C04  C03  180.00  0.0  0
 JKV  CONST_13  N06   C02  C03  C04    0.00  0.0  0
 JKV  CONST_14  C09   C08  C07  C04  180.00  0.0  0
 JKV  CONST_15  C12   C13  C07  C04  180.00  0.0  0
 JKV  CONST_16  C08   C07  C04  N05    0.00  0.0  0
 JKV  CONST_17  C07   C04  N05  N06  180.00  0.0  0
 JKV  CONST_18  C12   C13  C07  C08    0.00  0.0  0
 JKV  CONST_19  C12   C10  C09  C08    0.00  0.0  0
 JKV  CONST_20  CL11  C10  C12  C13  180.00  0.0  0
 JKV  CONST_21  N05   N06  C02  N01  180.00  0.0  0
 JKV  CONST_22  C04   C03  C02  N01  180.00  0.0  0
 JKV  CONST_23  CL11  C10  C09  C08  180.00  0.0  0
 JKV  CONST_24  H081  C08  C09  C10  180.00  0.0  0
 JKV  CONST_25  H131  C13  C12  C10  180.00  0.0  0
 JKV  CONST_26  H061  N06  C02  C03  180.00  0.0  0
 JKV  CONST_27  H031  C03  C04  N05  180.00  0.0  0
 JKV  CONST_28  H091  C09  C08  C07  180.00  0.0  0
 JKV  CONST_29  H121  C12  C13  C07  180.00  0.0  0
 JKV  CONST_30  H011  N01  C02  C03    0.00  0.0  0
 JKV  CONST_31  H012  N01  C02  C03  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
 JKV  plan-1  C02   0.020
 JKV  plan-1  C03   0.020
 JKV  plan-1  C04   0.020
 JKV  plan-1  N05   0.020
 JKV  plan-1  N06   0.020
 JKV  plan-1  C07   0.020
 JKV  plan-1  H031  0.020
 JKV  plan-1  H061  0.020
 JKV  plan-1  N01   0.020
 JKV  plan-2  C10   0.020
 JKV  plan-2  C13   0.020
 JKV  plan-2  C04   0.020
 JKV  plan-2  C07   0.020
 JKV  plan-2  C08   0.020
 JKV  plan-2  C09   0.020
 JKV  plan-2  CL11  0.020
 JKV  plan-2  C12   0.020
 JKV  plan-2  H131  0.020
 JKV  plan-2  H081  0.020
 JKV  plan-2  H091  0.020
 JKV  plan-2  H121  0.020
 JKV  plan-3  C02   0.020
 JKV  plan-3  H011  0.020
 JKV  plan-3  H012  0.020
 JKV  plan-3  N01   0.020

