# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 20:02:11 2020
#   Inital geometry file: a 29 line input string
#   Ligand name: 4-chloro-1H-pyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1c[nH]nc1
#
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
 JZ6  JZ6  '4-chloro-1H-pyrazole     '  ligand  9  6  .  2021-08-12  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_JZ6
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
 JZ6  CLAA  CL  CL    0  -0.143   1.9404   0.0872  -0.0458
 JZ6  CAB   C   CR15  0   0.073  -0.5768  -1.0621  -0.0240
 JZ6  CAC   C   CR15  0  -0.023  -0.6439   1.1491  -0.0176
 JZ6  NAD   N   NR15  0  -0.418  -1.8309  -0.5871  -0.0103
 JZ6  NAE   N   N     0  -0.262  -1.8971   0.7365  -0.0064
 JZ6  CAF   C   CR5   0  -0.244   0.2295   0.0514  -0.0288
 JZ6  HAB   H   HCR5  0   0.309  -0.3486  -2.1143  -0.0292
 JZ6  HAC   H   HCR5  0   0.278  -0.3990   2.1997  -0.0185
 JZ6  HNAD  H   HNR5  0   0.430  -2.6796  -1.1311  -0.0052

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
 JZ6  CLAA  CAF   single    1.711  0.020  1.711
 JZ6  CAB   NAD   aromatic  1.341  0.020  1.341
 JZ6  CAB   CAF   aromatic  1.375  0.020  1.375
 JZ6  CAC   NAE   aromatic  1.319  0.020  1.319
 JZ6  CAC   CAF   aromatic  1.403  0.020  1.403
 JZ6  NAD   NAE   aromatic  1.325  0.020  1.325
 JZ6  CAB   HAB   single    0.930  0.020  1.080
 JZ6  CAC   HAC   single    0.930  0.020  1.080
 JZ6  NAD   HNAD  single    0.860  0.020  1.020

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
 JZ6  HAB   CAB  CAF   131.85  3.000
 JZ6  HAB   CAB  NAD   122.98  3.000
 JZ6  CAF   CAB  NAD   105.16  3.000
 JZ6  HAC   CAC  CAF   128.37  3.000
 JZ6  HAC   CAC  NAE   121.34  3.000
 JZ6  CAF   CAC  NAE   110.29  3.000
 JZ6  HNAD  NAD  NAE   119.80  3.000
 JZ6  HNAD  NAD  CAB   126.60  3.000
 JZ6  NAE   NAD  CAB   113.61  3.000
 JZ6  NAD   NAE  CAC   105.36  3.000
 JZ6  CAC   CAF  CAB   105.58  3.000
 JZ6  CAC   CAF  CLAA  127.31  3.000
 JZ6  CAB   CAF  CLAA  127.10  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
 JZ6  CONST_01  CAC   NAE  NAD  CAB     0.00  0.0  0
 JZ6  CONST_02  NAE   CAC  CAF  CAB     0.00  0.0  0
 JZ6  CONST_03  NAD   CAB  CAF  CAC     0.00  0.0  0
 JZ6  CONST_04  CAF   CAC  NAE  NAD     0.00  0.0  0
 JZ6  CONST_05  CAF   CAB  NAD  NAE     0.00  0.0  0
 JZ6  CONST_06  NAD   CAB  CAF  CLAA  180.00  0.0  0
 JZ6  CONST_07  NAE   CAC  CAF  CLAA  180.00  0.0  0
 JZ6  CONST_08  HAC   CAC  CAF  CAB   180.00  0.0  0
 JZ6  CONST_09  HNAD  NAD  NAE  CAC   180.00  0.0  0
 JZ6  CONST_10  HAB   CAB  CAF  CAC   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
 JZ6  plan-1  CLAA  0.020
 JZ6  plan-1  CAB   0.020
 JZ6  plan-1  CAC   0.020
 JZ6  plan-1  NAD   0.020
 JZ6  plan-1  NAE   0.020
 JZ6  plan-1  CAF   0.020
 JZ6  plan-1  HAB   0.020
 JZ6  plan-1  HAC   0.020
 JZ6  plan-1  HNAD  0.020

