# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 16:08:39 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 4-chloro-2-(1H-pyrazol-3-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(Cl)cc1c2cc[nH]n2
#
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
 0F9  0F9  4-chloro-2-(1H-pyrazol-3-yl)phenol  ligand  20  13  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0F9
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
 0F9  CAC  C   CR15  0  -0.392  -1.9763   1.7345   0.0678
 0F9  CAD  C   CR15  0   0.001  -3.3489   1.6792   0.0863
 0F9  NAE  N   NR15  0  -0.444  -3.6837   0.3813   0.1040
 0F9  NAF  N   N     0  -0.244  -2.6272  -0.4139   0.0987
 0F9  CAB  C   CR5   0   0.154  -1.5663   0.3852   0.0776
 0F9  CAA  C   CR6   0   0.107  -0.2174  -0.1791   0.0663
 0F9  CAK  C   CR16  0  -0.372   0.8890   0.6702   0.0385
 0F9  CAJ  C   CR6   0   0.042   2.1711   0.1594   0.0270
 0F9  CL1  CL  CL    0  -0.084   3.5261   1.2440  -0.0062
 0F9  CAI  C   CR16  0  -0.284   2.3870  -1.2114   0.0422
 0F9  CAH  C   CR16  0  -0.311   1.2998  -2.0641   0.0700
 0F9  CAG  C   CR6   0   0.291  -0.0044  -1.5704   0.0827
 0F9  OAM  O   OH1   0  -0.634  -1.0035  -2.4609   0.1095
 0F9  H1   H   HCR5  0   0.259  -1.3661   2.6216   0.0542
 0F9  H2   H   HCR5  0   0.243  -4.0933   2.4574   0.0861
 0F9  H3   H   HNR5  0   0.415  -4.6112  -0.0126   0.1182
 0F9  H4   H   HCR6  0   0.239   0.7402   1.7418   0.0262
 0F9  H5   H   HCR6  0   0.276   3.3909  -1.6135   0.0320
 0F9  H6   H   HCR6  0   0.263   1.4560  -3.1353   0.0807
 0F9  H7   H   HOH1  0   0.474  -1.8651  -1.9887   0.1157

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
 0F9  CAH  CAI  aromatic  1.382  0.020  1.382
 0F9  CAH  CAG  aromatic  1.395  0.020  1.395
 0F9  OAM  CAG  single    1.339  0.020  1.339
 0F9  CAI  CAJ  aromatic  1.388  0.020  1.388
 0F9  CAG  CAA  aromatic  1.408  0.020  1.408
 0F9  CAJ  CAK  aromatic  1.380  0.020  1.380
 0F9  CAJ  CL1  single    1.736  0.020  1.736
 0F9  CAA  CAK  aromatic  1.395  0.020  1.395
 0F9  CAA  CAB  single    1.462  0.020  1.462
 0F9  NAF  CAB  aromatic  1.328  0.020  1.328
 0F9  NAF  NAE  aromatic  1.322  0.020  1.322
 0F9  CAB  CAC  aromatic  1.410  0.020  1.410
 0F9  NAE  CAD  aromatic  1.340  0.020  1.340
 0F9  CAC  CAD  aromatic  1.374  0.020  1.374
 0F9  CAC  H1   single    0.930  0.020  1.080
 0F9  CAD  H2   single    0.930  0.020  1.080
 0F9  NAE  H3   single    0.860  0.020  1.020
 0F9  CAK  H4   single    0.930  0.020  1.080
 0F9  CAI  H5   single    0.930  0.020  1.080
 0F9  CAH  H6   single    0.930  0.020  1.080
 0F9  OAM  H7   single    0.850  0.020  0.980

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
 0F9  H1   CAC  CAB  128.58  3.000
 0F9  H1   CAC  CAD  126.83  3.000
 0F9  CAB  CAC  CAD  104.59  3.000
 0F9  H2   CAD  NAE  121.80  3.000
 0F9  H2   CAD  CAC  131.42  3.000
 0F9  NAE  CAD  CAC  106.78  3.000
 0F9  H3   NAE  NAF  120.03  3.000
 0F9  H3   NAE  CAD  127.48  3.000
 0F9  NAF  NAE  CAD  112.50  3.000
 0F9  CAB  NAF  NAE  106.05  3.000
 0F9  CAA  CAB  NAF  120.31  3.000
 0F9  NAF  CAB  CAC  110.09  3.000
 0F9  CAA  CAB  CAC  129.60  3.000
 0F9  CAG  CAA  CAK  118.81  3.000
 0F9  CAK  CAA  CAB  119.79  3.000
 0F9  CAG  CAA  CAB  121.40  3.000
 0F9  H4   CAK  CAJ  119.62  3.000
 0F9  H4   CAK  CAA  119.62  3.000
 0F9  CAJ  CAK  CAA  120.77  3.000
 0F9  CAI  CAJ  CL1  119.73  3.000
 0F9  CL1  CAJ  CAK  119.60  3.000
 0F9  CAI  CAJ  CAK  120.66  3.000
 0F9  H5   CAI  CAH  120.06  3.000
 0F9  H5   CAI  CAJ  120.77  3.000
 0F9  CAH  CAI  CAJ  119.17  3.000
 0F9  H6   CAH  CAG  119.02  3.000
 0F9  H6   CAH  CAI  119.82  3.000
 0F9  CAG  CAH  CAI  121.16  3.000
 0F9  OAM  CAG  CAH  117.56  3.000
 0F9  OAM  CAG  CAA  123.01  3.000
 0F9  CAH  CAG  CAA  119.43  3.000
 0F9  H7   OAM  CAG  109.57  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
 0F9  CONST_01  CAG  CAA  CAB  CAC  180.00  0.0  0
 0F9  CONST_02  CAK  CAA  CAB  CAC    0.00  0.0  0
 0F9  CONST_03  NAE  NAF  CAB  CAC    0.00  0.0  0
 0F9  CONST_04  NAF  NAE  CAD  CAC    0.00  0.0  0
 0F9  CONST_05  CAB  NAF  NAE  CAD    0.00  0.0  0
 0F9  CONST_06  CAA  CAB  CAC  CAD  180.00  0.0  0
 0F9  CONST_07  NAF  CAB  CAC  CAD    0.00  0.0  0
 0F9  CONST_08  CAA  CAB  NAF  NAE  180.00  0.0  0
 0F9  CONST_09  CAB  CAC  CAD  NAE    0.00  0.0  0
 0F9  CONST_10  CAG  CAA  CAB  NAF    0.00  0.0  0
 0F9  CONST_11  CAK  CAA  CAB  NAF  180.00  0.0  0
 0F9  CONST_12  CAH  CAG  CAA  CAB  180.00  0.0  0
 0F9  CONST_13  CAJ  CAK  CAA  CAB  180.00  0.0  0
 0F9  CONST_14  CAI  CAH  CAG  CAA    0.00  0.0  0
 0F9  CONST_15  CAI  CAJ  CAK  CAA    0.00  0.0  0
 0F9  CONST_16  CAH  CAI  CAJ  CAK    0.00  0.0  0
 0F9  CONST_17  CAH  CAG  CAA  CAK    0.00  0.0  0
 0F9  CONST_18  CAG  CAH  CAI  CAJ    0.00  0.0  0
 0F9  CONST_19  CAG  CAA  CAK  CAJ    0.00  0.0  0
 0F9  CONST_20  OAM  CAG  CAA  CAB    0.00  0.0  0
 0F9  CONST_21  CL1  CAJ  CAK  CAA  180.00  0.0  0
 0F9  CONST_22  OAM  CAG  CAA  CAK  180.00  0.0  0
 0F9  CONST_23  CAH  CAI  CAJ  CL1  180.00  0.0  0
 0F9  CONST_24  OAM  CAG  CAH  CAI  180.00  0.0  0
 0F9  CONST_25  H3   NAE  CAD  CAC  180.00  0.0  0
 0F9  CONST_26  H1   CAC  CAD  NAE  180.00  0.0  0
 0F9  CONST_27  H2   CAD  NAE  NAF  180.00  0.0  0
 0F9  CONST_28  H4   CAK  CAA  CAB    0.00  0.0  0
 0F9  CONST_29  H6   CAH  CAG  CAA  180.00  0.0  0
 0F9  CONST_30  H5   CAI  CAJ  CAK  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
 0F9  plan-1  CAC  0.020
 0F9  plan-1  CAD  0.020
 0F9  plan-1  NAE  0.020
 0F9  plan-1  NAF  0.020
 0F9  plan-1  CAB  0.020
 0F9  plan-1  CAA  0.020
 0F9  plan-1  H1   0.020
 0F9  plan-1  H2   0.020
 0F9  plan-1  H3   0.020
 0F9  plan-2  CAB  0.020
 0F9  plan-2  CAA  0.020
 0F9  plan-2  CAK  0.020
 0F9  plan-2  CAJ  0.020
 0F9  plan-2  CL1  0.020
 0F9  plan-2  CAI  0.020
 0F9  plan-2  CAH  0.020
 0F9  plan-2  CAG  0.020
 0F9  plan-2  OAM  0.020
 0F9  plan-2  H4   0.020
 0F9  plan-2  H5   0.020
 0F9  plan-2  H6   0.020

