# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:30:59 2022
#   Inital geometry file: a 54 line input string
#   Ligand name: 1-[2,6-bis(oxidanyl)phenyl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1c(O)cccc1O
#
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
 9EQ  9EQ  1-[2,6-bis(oxidanyl)phenyl]ethanone  ligand  19  11  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9EQ
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
 9EQ  C10  C  CR6   0   0.347  11.1296  -19.5058  35.8563
 9EQ  C01  C  CH3   0  -0.846  10.9754  -18.1591  38.6473
 9EQ  C02  C  C     0   0.460  10.5820  -17.5003  37.3534
 9EQ  O03  O  O     0  -0.462  10.2043  -16.3294  37.4072
 9EQ  C04  C  CR6   0  -0.310  10.5812  -18.2152  36.0697
 9EQ  C05  C  CR6   0   0.388   9.9081  -17.5993  34.9720
 9EQ  O06  O  OH1   0  -0.622   9.4184  -16.3691  35.0511
 9EQ  C07  C  CR16  0  -0.367   9.7182  -18.2831  33.7744
 9EQ  C08  C  CR16  0  -0.219  10.2185  -19.5624  33.6360
 9EQ  C09  C  CR16  0  -0.369  10.9291  -20.1733  34.6562
 9EQ  O11  O  OH1   0  -0.611  11.8616  -20.1805  36.7568
 9EQ  H1   H  HCH3  0   0.292  10.5958  -17.5620  39.4733
 9EQ  H2   H  HCH3  0   0.280  10.5873  -19.1718  38.7454
 9EQ  H3   H  HCH3  0   0.280  12.0638  -18.1853  38.7581
 9EQ  H4   H  HOH1  0   0.476   9.6391  -16.0225  35.9526
 9EQ  H5   H  HCR6  0   0.264   9.1874  -17.7975  32.9666
 9EQ  H6   H  HCR6  0   0.268  10.0728  -20.0918  32.7033
 9EQ  H7   H  HCR6  0   0.267  11.3543  -21.1590  34.5232
 9EQ  H8   H  HOH1  0   0.486  12.2509  -19.6177  37.4322

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
 9EQ  C08  C07  aromatic  1.381  0.020  1.381
 9EQ  C08  C09  aromatic  1.385  0.020  1.385
 9EQ  C07  C05  aromatic  1.392  0.020  1.392
 9EQ  C09  C10  aromatic  1.388  0.020  1.388
 9EQ  C05  O06  single    1.326  0.020  1.326
 9EQ  C05  C04  aromatic  1.427  0.020  1.427
 9EQ  C10  C04  aromatic  1.418  0.020  1.418
 9EQ  C10  O11  single    1.342  0.020  1.342
 9EQ  C04  C02  single    1.469  0.020  1.469
 9EQ  O03  C02  double    1.231  0.020  1.231
 9EQ  C02  C01  single    1.504  0.020  1.504
 9EQ  C01  H1   single    0.970  0.020  1.090
 9EQ  C01  H2   single    0.970  0.020  1.090
 9EQ  C01  H3   single    0.970  0.020  1.090
 9EQ  O06  H4   single    0.850  0.020  0.980
 9EQ  C07  H5   single    0.930  0.020  1.080
 9EQ  C08  H6   single    0.930  0.020  1.080
 9EQ  C09  H7   single    0.930  0.020  1.080
 9EQ  O11  H8   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
 9EQ  O11  C10  C09  114.65  3.000
 9EQ  O11  C10  C04  124.56  3.000
 9EQ  C09  C10  C04  120.79  3.000
 9EQ  H3   C01  H2   108.84  3.000
 9EQ  H3   C01  H1   106.47  3.000
 9EQ  H2   C01  H1   108.53  3.000
 9EQ  H3   C01  C02  110.96  3.000
 9EQ  H2   C01  C02  113.05  3.000
 9EQ  H1   C01  C02  108.75  3.000
 9EQ  C04  C02  O03  120.04  3.000
 9EQ  O03  C02  C01  117.32  3.000
 9EQ  C04  C02  C01  122.58  3.000
 9EQ  C05  C04  C02  117.53  3.000
 9EQ  C02  C04  C10  125.02  3.000
 9EQ  C05  C04  C10  117.33  3.000
 9EQ  C07  C05  O06  117.16  3.000
 9EQ  O06  C05  C04  121.89  3.000
 9EQ  C07  C05  C04  120.93  3.000
 9EQ  H4   O06  C05  107.25  3.000
 9EQ  H5   C07  C08  121.26  3.000
 9EQ  H5   C07  C05  119.26  3.000
 9EQ  C08  C07  C05  119.47  3.000
 9EQ  H6   C08  C09  119.21  3.000
 9EQ  H6   C08  C07  119.40  3.000
 9EQ  C09  C08  C07  121.38  3.000
 9EQ  H7   C09  C08  120.86  3.000
 9EQ  H7   C09  C10  119.20  3.000
 9EQ  C08  C09  C10  119.92  3.000
 9EQ  H8   O11  C10  113.44  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
 9EQ  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 9EQ  CONST_02  C07  C05  C04  C10     0.00   0.0  0
 9EQ  CONST_03  C08  C07  C05  C04     0.00   0.0  0
 9EQ  CONST_04  C08  C09  C10  C04     0.00   0.0  0
 9EQ  CONST_05  C09  C08  C07  C05     0.00   0.0  0
 9EQ  CONST_06  C09  C10  C04  C05     0.00   0.0  0
 9EQ  CONST_07  O06  C05  C04  C10   180.00   0.0  0
 9EQ  CONST_08  C07  C05  C04  C02   180.00   0.0  0
 9EQ  CONST_09  C09  C10  C04  C02   180.00   0.0  0
 9EQ  CONST_10  O11  C10  C04  C05   180.00   0.0  0
 9EQ  CONST_11  C08  C07  C05  O06   180.00   0.0  0
 9EQ  CONST_12  O11  C10  C09  C08   180.00   0.0  0
 9EQ  CONST_13  H6   C08  C09  C10   180.00   0.0  0
 9EQ  CONST_14  H5   C07  C05  C04   180.00   0.0  0
 9EQ  CONST_15  H7   C09  C10  C04   180.00   0.0  0
 9EQ  Var_01    O03  C02  C04  C10   172.57  30.0  2
 9EQ  Var_02    H1   C01  C02  C04  -161.64  30.0  3

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
 9EQ  plan-1  C10  0.020
 9EQ  plan-1  C02  0.020
 9EQ  plan-1  C04  0.020
 9EQ  plan-1  C05  0.020
 9EQ  plan-1  O06  0.020
 9EQ  plan-1  C07  0.020
 9EQ  plan-1  C08  0.020
 9EQ  plan-1  C09  0.020
 9EQ  plan-1  O11  0.020
 9EQ  plan-1  H5   0.020
 9EQ  plan-1  H6   0.020
 9EQ  plan-1  H7   0.020
 9EQ  plan-2  C01  0.020
 9EQ  plan-2  C02  0.020
 9EQ  plan-2  O03  0.020
 9EQ  plan-2  C04  0.020

