# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 01:55:42 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: 1,2-dichlorobenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccccc1Cl
#
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
 YAN  YAN  '1,2-dichlorobenzene      '  ligand  12  8  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_YAN
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
 YAN  CL1  CL  CL    0  -0.098   4.1633  -2.4616   2.8331
 YAN  CAG  C   CR6   0   0.003   2.8738  -1.7090   1.9725
 YAN  CAE  C   CR16  0  -0.216   2.8980  -1.6947   0.5854
 YAN  CAC  C   CR16  0  -0.252   1.8663  -1.0931  -0.1178
 YAN  CAD  C   CR16  0  -0.253   0.8100  -0.5052   0.5640
 YAN  CAF  C   CR16  0  -0.216   0.7836  -0.5176   1.9496
 YAN  CAH  C   CR6   0   0.002   1.8153  -1.1196   2.6557
 YAN  CL2  CL  CL    0  -0.098   1.7701  -1.1292   4.3785
 YAN  HAE  H   HCR6  0   0.289   3.7245  -2.1552   0.0617
 YAN  HAC  H   HCR6  0   0.275   1.8923  -1.0866  -1.1988
 YAN  HAD  H   HCR6  0   0.275   0.0015  -0.0350   0.0213
 YAN  HAF  H   HCR6  0   0.289  -0.0367  -0.0616   2.4866

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
 YAN  CL1  CAG  single    1.723  0.020  1.723
 YAN  CAG  CAE  aromatic  1.387  0.020  1.387
 YAN  CAG  CAH  aromatic  1.391  0.020  1.391
 YAN  CAE  CAC  aromatic  1.386  0.020  1.386
 YAN  CAE  HAE  single    0.930  0.020  1.080
 YAN  CAC  CAD  aromatic  1.388  0.020  1.388
 YAN  CAC  HAC  single    0.930  0.020  1.080
 YAN  CAD  CAF  aromatic  1.386  0.020  1.386
 YAN  CAD  HAD  single    0.930  0.020  1.080
 YAN  CAF  CAH  aromatic  1.388  0.020  1.388
 YAN  CAF  HAF  single    0.930  0.020  1.080
 YAN  CAH  CL2  single    1.723  0.020  1.723

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
 YAN  CAH  CAG  CAE  120.00  3.000
 YAN  CAH  CAG  CL1  120.61  3.000
 YAN  CAE  CAG  CL1  119.39  3.000
 YAN  HAE  CAE  CAC  120.54  3.000
 YAN  HAE  CAE  CAG  119.55  3.000
 YAN  CAC  CAE  CAG  119.92  3.000
 YAN  HAC  CAC  CAD  120.45  3.000
 YAN  HAC  CAC  CAE  119.47  3.000
 YAN  CAD  CAC  CAE  120.08  3.000
 YAN  HAD  CAD  CAF  119.43  3.000
 YAN  HAD  CAD  CAC  120.45  3.000
 YAN  CAF  CAD  CAC  120.12  3.000
 YAN  HAF  CAF  CAH  119.63  3.000
 YAN  HAF  CAF  CAD  120.47  3.000
 YAN  CAH  CAF  CAD  119.90  3.000
 YAN  CL2  CAH  CAF  119.45  3.000
 YAN  CL2  CAH  CAG  120.57  3.000
 YAN  CAF  CAH  CAG  119.98  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
 YAN  CONST_01  CAD  CAC  CAE  CAG    0.00  0.0  0
 YAN  CONST_02  CAD  CAF  CAH  CAG    0.00  0.0  0
 YAN  CONST_03  CAF  CAH  CAG  CAE    0.00  0.0  0
 YAN  CONST_04  CAF  CAD  CAC  CAE    0.00  0.0  0
 YAN  CONST_05  CAH  CAG  CAE  CAC    0.00  0.0  0
 YAN  CONST_06  CAH  CAF  CAD  CAC    0.00  0.0  0
 YAN  CONST_07  CAC  CAE  CAG  CL1  180.00  0.0  0
 YAN  CONST_08  CAF  CAH  CAG  CL1  180.00  0.0  0
 YAN  CONST_09  CL2  CAH  CAG  CAE  180.00  0.0  0
 YAN  CONST_10  CL2  CAH  CAF  CAD  180.00  0.0  0
 YAN  CONST_11  HAC  CAC  CAE  CAG  180.00  0.0  0
 YAN  CONST_12  HAF  CAF  CAH  CAG  180.00  0.0  0
 YAN  CONST_13  HAD  CAD  CAC  CAE  180.00  0.0  0
 YAN  CONST_14  HAE  CAE  CAC  CAD  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
 YAN  plan-1  CL1  0.020
 YAN  plan-1  CAG  0.020
 YAN  plan-1  CAE  0.020
 YAN  plan-1  CAC  0.020
 YAN  plan-1  CAD  0.020
 YAN  plan-1  CAF  0.020
 YAN  plan-1  CAH  0.020
 YAN  plan-1  CL2  0.020
 YAN  plan-1  HAE  0.020
 YAN  plan-1  HAC  0.020
 YAN  plan-1  HAD  0.020
 YAN  plan-1  HAF  0.020

