# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 07:57:42 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 4,5-dichlorobenzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(Cl)c(Cl)cc1O
#
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
 45C  45C  4,5-dichlorobenzene-1,2-diol  ligand  14  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_45C
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
 45C  C1    C   CR6   0   0.303   1.7587  -0.8341  -0.1319
 45C  C2    C   CR6   0   0.274   1.8315   0.5654  -0.2115
 45C  C3    C   CR16  0  -0.336   0.6729   1.3184  -0.1674
 45C  C4    C   CR6   0  -0.012  -0.5654   0.6990  -0.0446
 45C  C5    C   CR6   0  -0.015  -0.6392  -0.6811   0.0344
 45C  C6    C   CR16  0  -0.308   0.5223  -1.4422  -0.0094
 45C  O7    O   OH1   0  -0.624   2.8591  -1.6045  -0.1724
 45C  O8    O   OH1   0  -0.636   3.0665   1.0891  -0.3281
 45C  CL9   CL  CL    0  -0.105  -1.9886   1.6706   0.0085
 45C  CL10  CL  CL    0  -0.106  -2.1595  -1.4802   0.1882
 45C  H3    H   HCR6  0   0.303   0.7278   2.3985  -0.2272
 45C  H6    H   HCR6  0   0.296   0.4650  -2.5209   0.0521
 45C  HO7   H   HOH1  0   0.478   3.6539  -1.0625  -0.2465
 45C  HO8   H   HOH1  0   0.488   3.0389   2.0520  -0.3650

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
 45C  O7  C1    single    1.344  0.020  1.344
 45C  C1  C6    aromatic  1.383  0.020  1.383
 45C  C1  C2    aromatic  1.404  0.020  1.404
 45C  O8  C2    single    1.347  0.020  1.347
 45C  C2  C3    aromatic  1.383  0.020  1.383
 45C  C3  C4    aromatic  1.390  0.020  1.390
 45C  C3  H3    single    0.930  0.020  1.080
 45C  C5  C4    aromatic  1.384  0.020  1.384
 45C  C4  CL9   single    1.724  0.020  1.724
 45C  C6  C5    aromatic  1.389  0.020  1.389
 45C  C5  CL10  single    1.724  0.020  1.724
 45C  C6  H6    single    0.930  0.020  1.080
 45C  O7  HO7   single    0.850  0.020  0.980
 45C  O8  HO8   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
 45C  O7    C1  C6  118.85  3.000
 45C  C6    C1  C2  119.32  3.000
 45C  O7    C1  C2  121.83  3.000
 45C  O8    C2  C3  124.02  3.000
 45C  C3    C2  C1  119.85  3.000
 45C  O8    C2  C1  116.12  3.000
 45C  H3    C3  C4  119.63  3.000
 45C  H3    C3  C2  119.93  3.000
 45C  C4    C3  C2  120.44  3.000
 45C  CL9   C4  C5  121.07  3.000
 45C  CL9   C4  C3  119.14  3.000
 45C  C5    C4  C3  119.79  3.000
 45C  CL10  C5  C6  119.08  3.000
 45C  CL10  C5  C4  120.94  3.000
 45C  C6    C5  C4  119.98  3.000
 45C  H6    C6  C5  120.01  3.000
 45C  H6    C6  C1  119.38  3.000
 45C  C5    C6  C1  120.61  3.000
 45C  HO7   O7  C1  110.78  3.000
 45C  HO8   O8  C2  111.44  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
 45C  CONST_01  C4    C5  C6  C1    0.00  0.0  0
 45C  CONST_02  C4    C3  C2  C1    0.00  0.0  0
 45C  CONST_03  C5    C6  C1  C2    0.00  0.0  0
 45C  CONST_04  C5    C4  C3  C2    0.00  0.0  0
 45C  CONST_05  C6    C1  C2  C3    0.00  0.0  0
 45C  CONST_06  C6    C5  C4  C3    0.00  0.0  0
 45C  CONST_07  CL10  C5  C6  C1  180.00  0.0  0
 45C  CONST_08  CL9   C4  C3  C2  180.00  0.0  0
 45C  CONST_09  O7    C1  C2  C3  180.00  0.0  0
 45C  CONST_10  CL10  C5  C4  C3  180.00  0.0  0
 45C  CONST_11  O8    C2  C3  C4  180.00  0.0  0
 45C  CONST_12  O7    C1  C6  C5  180.00  0.0  0
 45C  CONST_13  O8    C2  C1  C6  180.00  0.0  0
 45C  CONST_14  CL9   C4  C5  C6  180.00  0.0  0
 45C  CONST_15  H3    C3  C2  C1  180.00  0.0  0
 45C  CONST_16  H6    C6  C1  C2  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
 45C  plan-1  C1    0.020
 45C  plan-1  C2    0.020
 45C  plan-1  C3    0.020
 45C  plan-1  C4    0.020
 45C  plan-1  C5    0.020
 45C  plan-1  C6    0.020
 45C  plan-1  O7    0.020
 45C  plan-1  O8    0.020
 45C  plan-1  CL9   0.020
 45C  plan-1  CL10  0.020
 45C  plan-1  H3    0.020
 45C  plan-1  H6    0.020

