# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 17:28:05 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 2,6-bis(chloranyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Cl)cccc1Cl
#
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
 DUB  DUB  '2,6-bis(chloranyl)phenol '  ligand  13  9  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DUB
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
 DUB  CL1  CL  CL    0  -0.096  -2.7863  -0.5346   0.0626
 DUB  C02  C   CR6   0  -0.143  -1.2759   0.3023   0.0440
 DUB  C03  C   CR16  0  -0.208  -1.2476   1.6826  -0.0459
 DUB  C04  C   CR16  0  -0.293  -0.0298   2.3464  -0.0597
 DUB  C05  C   CR16  0  -0.214   1.1522   1.6278   0.0147
 DUB  C06  C   CR6   0  -0.162   1.1057   0.2472   0.1039
 DUB  CL2  CL  CL    0  -0.103   2.5763  -0.6657   0.1991
 DUB  C08  C   CR6   0   0.482  -0.1032  -0.4506   0.1218
 DUB  O09  O   OH1   0  -0.591  -0.2005  -1.7781   0.2079
 DUB  H1   H   HCR6  0   0.286  -2.1749   2.2355  -0.1056
 DUB  H2   H   HCR6  0   0.276  -0.0024   3.4245  -0.1283
 DUB  H3   H   HCR6  0   0.289   2.1079   2.1337   0.0040
 DUB  H4   H   HOH1  0   0.477   0.6732  -2.1864   0.2693

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
 DUB  C05  C04  aromatic  1.385  0.020  1.385
 DUB  C05  C06  aromatic  1.384  0.020  1.384
 DUB  C04  C03  aromatic  1.387  0.020  1.387
 DUB  CL2  C06  single    1.734  0.020  1.734
 DUB  C06  C08  aromatic  1.396  0.020  1.396
 DUB  C03  C02  aromatic  1.383  0.020  1.383
 DUB  C08  C02  aromatic  1.396  0.020  1.396
 DUB  C08  O09  single    1.334  0.020  1.334
 DUB  C02  CL1  single    1.727  0.020  1.727
 DUB  C03  H1   single    0.930  0.020  1.080
 DUB  C04  H2   single    0.930  0.020  1.080
 DUB  C05  H3   single    0.930  0.020  1.080
 DUB  O09  H4   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
 DUB  C08  C02  C03  121.64  3.000
 DUB  C08  C02  CL1  118.22  3.000
 DUB  C03  C02  CL1  120.14  3.000
 DUB  H1   C03  C04  120.51  3.000
 DUB  H1   C03  C02  119.75  3.000
 DUB  C04  C03  C02  119.74  3.000
 DUB  H2   C04  C05  119.95  3.000
 DUB  H2   C04  C03  120.02  3.000
 DUB  C05  C04  C03  120.02  3.000
 DUB  H3   C05  C06  119.80  3.000
 DUB  H3   C05  C04  120.72  3.000
 DUB  C06  C05  C04  119.48  3.000
 DUB  C08  C06  CL2  118.08  3.000
 DUB  C08  C06  C05  121.90  3.000
 DUB  CL2  C06  C05  120.02  3.000
 DUB  O09  C08  C06  124.16  3.000
 DUB  O09  C08  C02  118.63  3.000
 DUB  C06  C08  C02  117.21  3.000
 DUB  H4   O09  C08  111.02  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
 DUB  CONST_01  C05  C04  C03  C02    0.00  0.0  0
 DUB  CONST_02  C05  C06  C08  C02    0.00  0.0  0
 DUB  CONST_03  C06  C05  C04  C03    0.00  0.0  0
 DUB  CONST_04  C06  C08  C02  C03    0.00  0.0  0
 DUB  CONST_05  C08  C06  C05  C04    0.00  0.0  0
 DUB  CONST_06  C08  C02  C03  C04    0.00  0.0  0
 DUB  CONST_07  C04  C03  C02  CL1  180.00  0.0  0
 DUB  CONST_08  C06  C08  C02  CL1  180.00  0.0  0
 DUB  CONST_09  CL2  C06  C08  C02  180.00  0.0  0
 DUB  CONST_10  O09  C08  C02  C03  180.00  0.0  0
 DUB  CONST_11  CL2  C06  C05  C04  180.00  0.0  0
 DUB  CONST_12  O09  C08  C06  C05  180.00  0.0  0
 DUB  CONST_13  H2   C04  C03  C02  180.00  0.0  0
 DUB  CONST_14  H3   C05  C04  C03  180.00  0.0  0
 DUB  CONST_15  H1   C03  C04  C05  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
 DUB  plan-1  CL1  0.020
 DUB  plan-1  C02  0.020
 DUB  plan-1  C03  0.020
 DUB  plan-1  C04  0.020
 DUB  plan-1  C05  0.020
 DUB  plan-1  C06  0.020
 DUB  plan-1  CL2  0.020
 DUB  plan-1  C08  0.020
 DUB  plan-1  O09  0.020
 DUB  plan-1  H1   0.020
 DUB  plan-1  H2   0.020
 DUB  plan-1  H3   0.020

