# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:42:00 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 3-chlorobenzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(Cl)c1O
#
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
 3CE  3CE  '3-chlorobenzene-1,2-diol '  ligand  14  9  .  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_3CE
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
 3CE  C1   C   CR6   0   0.268   1.4522  -0.2985  -0.0475
 3CE  O1   O   OH1   0  -0.642   2.3003  -1.3490  -0.0659
 3CE  CL1  CL  CL    0  -0.110  -2.5104   0.0046   0.1862
 3CE  C2   C   CR6   0   0.355   0.0915  -0.6250   0.0465
 3CE  O2   O   OH1   0  -0.612  -0.3362  -1.8964   0.1134
 3CE  C3   C   CR6   0  -0.150  -0.8324   0.4099   0.0692
 3CE  C4   C   CR16  0  -0.248  -0.4433   1.7415   0.0018
 3CE  C5   C   CR16  0  -0.277   0.9039   2.0429  -0.0900
 3CE  C6   C   CR16  0  -0.369   1.8514   1.0260  -0.1145
 3CE  HO1  H   HOH1  0   0.485   3.2157  -1.0517  -0.1096
 3CE  HO2  H   HOH1  0   0.479   0.4137  -2.5037   0.0987
 3CE  H4   H   HCR6  0   0.275  -1.1897   2.5228   0.0215
 3CE  H5   H   HCR6  0   0.266   1.2218   3.0749  -0.1448
 3CE  H6   H   HCR6  0   0.280   2.9060   1.2647  -0.1883

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
 3CE  O1  C1   single    1.350  0.020  1.350
 3CE  C1  C2   aromatic  1.403  0.020  1.403
 3CE  C1  C6   aromatic  1.385  0.020  1.385
 3CE  O1  HO1  single    0.850  0.020  0.980
 3CE  C3  CL1  single    1.730  0.020  1.730
 3CE  O2  C2   single    1.343  0.020  1.343
 3CE  C2  C3   aromatic  1.388  0.020  1.388
 3CE  O2  HO2  single    0.850  0.020  0.980
 3CE  C3  C4   aromatic  1.389  0.020  1.389
 3CE  C5  C4   aromatic  1.384  0.020  1.384
 3CE  C4  H4   single    0.930  0.020  1.080
 3CE  C6  C5   aromatic  1.390  0.020  1.390
 3CE  C5  H5   single    0.930  0.020  1.080
 3CE  C6  H6   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
 3CE  C6   C1  C2   120.37  3.000
 3CE  C6   C1  O1   124.22  3.000
 3CE  C2   C1  O1   115.41  3.000
 3CE  HO1  O1  C1   110.93  3.000
 3CE  C3   C2  O2   119.55  3.000
 3CE  C3   C2  C1   118.26  3.000
 3CE  O2   C2  C1   122.19  3.000
 3CE  HO2  O2  C2   110.33  3.000
 3CE  C4   C3  C2   121.86  3.000
 3CE  C4   C3  CL1  119.97  3.000
 3CE  C2   C3  CL1  118.17  3.000
 3CE  H4   C4  C5   121.08  3.000
 3CE  H4   C4  C3   119.92  3.000
 3CE  C5   C4  C3   119.00  3.000
 3CE  H5   C5  C6   119.79  3.000
 3CE  H5   C5  C4   119.84  3.000
 3CE  C6   C5  C4   120.37  3.000
 3CE  H6   C6  C5   120.23  3.000
 3CE  H6   C6  C1   119.62  3.000
 3CE  C5   C6  C1   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
 3CE  CONST_01  C4   C3  C2  C1     0.00  0.0  0
 3CE  CONST_02  C4   C5  C6  C1     0.00  0.0  0
 3CE  CONST_03  C5   C6  C1  C2     0.00  0.0  0
 3CE  CONST_04  C5   C4  C3  C2     0.00  0.0  0
 3CE  CONST_05  C6   C1  C2  C3     0.00  0.0  0
 3CE  CONST_06  C6   C5  C4  C3     0.00  0.0  0
 3CE  CONST_07  CL1  C3  C2  C1   180.00  0.0  0
 3CE  CONST_08  C3   C2  C1  O1   180.00  0.0  0
 3CE  CONST_09  C5   C6  C1  O1   180.00  0.0  0
 3CE  CONST_10  C5   C4  C3  CL1  180.00  0.0  0
 3CE  CONST_11  C6   C1  C2  O2   180.00  0.0  0
 3CE  CONST_12  C4   C3  C2  O2   180.00  0.0  0
 3CE  CONST_13  H5   C5  C6  C1   180.00  0.0  0
 3CE  CONST_14  H6   C6  C1  C2   180.00  0.0  0
 3CE  CONST_15  H4   C4  C3  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
 3CE  plan-1  C1   0.020
 3CE  plan-1  O1   0.020
 3CE  plan-1  CL1  0.020
 3CE  plan-1  C2   0.020
 3CE  plan-1  O2   0.020
 3CE  plan-1  C3   0.020
 3CE  plan-1  C4   0.020
 3CE  plan-1  C5   0.020
 3CE  plan-1  C6   0.020
 3CE  plan-1  H4   0.020
 3CE  plan-1  H5   0.020
 3CE  plan-1  H6   0.020

