# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 18:03:17 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 1-[2,4,6-tris(oxidanyl)phenyl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1c(O)cc(O)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
 83X  83X  1-[2,4,6-tris(oxidanyl)phenyl]ethanone  ligand  20  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_83X
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
 83X  C1  C  CR6   0  -0.283  -0.6716  -0.0849  -0.0689
 83X  C2  C  CR6   0   0.390   0.0371  -1.2697  -0.2973
 83X  C3  C  CR16  0  -0.506   1.4253  -1.2892  -0.3099
 83X  C4  C  CR6   0   0.393   2.1230  -0.1008  -0.1190
 83X  C5  C  CR16  0  -0.540   1.4472   1.0970   0.0884
 83X  C6  C  CR6   0   0.401   0.0572   1.0919   0.1137
 83X  O1  O  OH1   0  -0.618  -0.6828  -2.3903  -0.4642
 83X  O2  O  OH1   0  -0.625  -0.6490   2.2228   0.2807
 83X  O3  O  OH1   0  -0.627   3.4633  -0.1656  -0.1483
 83X  O4  O  O     0  -0.387  -2.7963  -0.4428  -1.0264
 83X  C7  C  C     0   0.382  -2.1660  -0.0918  -0.0542
 83X  C8  C  CH3   0  -0.773  -2.8345   0.2575   1.2440
 83X  H1  H  HCR6  0   0.278   1.9663  -2.2149  -0.4699
 83X  H2  H  HCR6  0   0.284   1.9950   2.0247   0.2180
 83X  H3  H  HOH1  0   0.481  -0.1009  -3.1525  -0.5629
 83X  H4  H  HOH1  0   0.482  -0.0628   2.9746   0.4242
 83X  H5  H  HOH1  0   0.479   3.8484   0.7029   0.0141
 83X  H6  H  HCH3  0   0.270  -2.7121  -0.5938   1.9197
 83X  H7  H  HCH3  0   0.264  -2.3726   1.1124   1.7334
 83X  H8  H  HCH3  0   0.256  -3.8995   0.4400   1.1105

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
 83X  O4  C7  double    1.211  0.020  1.211
 83X  C7  C1  single    1.495  0.020  1.495
 83X  C7  C8  single    1.501  0.020  1.501
 83X  O1  C2  single    1.342  0.020  1.342
 83X  C1  C2  aromatic  1.399  0.020  1.399
 83X  C1  C6  aromatic  1.396  0.020  1.396
 83X  C2  C3  aromatic  1.388  0.020  1.388
 83X  O2  C6  single    1.344  0.020  1.344
 83X  C6  C5  aromatic  1.390  0.020  1.390
 83X  C3  C4  aromatic  1.391  0.020  1.391
 83X  C5  C4  aromatic  1.391  0.020  1.391
 83X  C4  O3  single    1.342  0.020  1.342
 83X  C3  H1  single    0.930  0.020  1.080
 83X  C5  H2  single    0.930  0.020  1.080
 83X  O1  H3  single    0.850  0.020  0.980
 83X  O2  H4  single    0.850  0.020  0.980
 83X  O3  H5  single    0.850  0.020  0.980
 83X  C8  H6  single    0.970  0.020  1.090
 83X  C8  H7  single    0.970  0.020  1.090
 83X  C8  H8  single    0.970  0.020  1.090

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
 83X  C7  C1  C6  121.64  3.000
 83X  C6  C1  C2  118.07  3.000
 83X  C7  C1  C2  120.27  3.000
 83X  O1  C2  C3  121.56  3.000
 83X  C3  C2  C1  121.32  3.000
 83X  O1  C2  C1  117.10  3.000
 83X  H1  C3  C4  119.96  3.000
 83X  H1  C3  C2  120.81  3.000
 83X  C4  C3  C2  119.22  3.000
 83X  O3  C4  C5  122.01  3.000
 83X  O3  C4  C3  117.17  3.000
 83X  C5  C4  C3  120.83  3.000
 83X  H2  C5  C6  120.38  3.000
 83X  H2  C5  C4  120.58  3.000
 83X  C6  C5  C4  119.04  3.000
 83X  O2  C6  C5  121.64  3.000
 83X  C5  C6  C1  121.51  3.000
 83X  O2  C6  C1  116.82  3.000
 83X  H3  O1  C2  110.43  3.000
 83X  H4  O2  C6  110.81  3.000
 83X  H5  O3  C4  110.60  3.000
 83X  C8  C7  O4  122.01  3.000
 83X  C8  C7  C1  116.91  3.000
 83X  O4  C7  C1  120.93  3.000
 83X  H8  C8  H7  109.80  3.000
 83X  H8  C8  H6  108.40  3.000
 83X  H7  C8  H6  106.63  3.000
 83X  H8  C8  C7  111.62  3.000
 83X  H7  C8  C7  112.50  3.000
 83X  H6  C8  C7  107.65  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
 83X  CONST_01  C4  C3  C2  C1    0.00   0.0  0
 83X  CONST_02  C4  C5  C6  C1    0.00   0.0  0
 83X  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 83X  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 83X  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 83X  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 83X  CONST_07  O2  C6  C1  C2  180.00   0.0  0
 83X  CONST_08  O3  C4  C3  C2  180.00   0.0  0
 83X  CONST_09  C7  C1  C2  C3  180.00   0.0  0
 83X  CONST_10  O1  C2  C3  C4  180.00   0.0  0
 83X  CONST_11  O2  C6  C5  C4  180.00   0.0  0
 83X  CONST_12  C7  C1  C6  C5  180.00   0.0  0
 83X  CONST_13  O1  C2  C1  C6  180.00   0.0  0
 83X  CONST_14  O3  C4  C5  C6  180.00   0.0  0
 83X  CONST_15  H1  C3  C2  C1  180.00   0.0  0
 83X  CONST_16  H2  C5  C6  C1  180.00   0.0  0
 83X  Var_01    O4  C7  C1  C2  -59.85  30.0  2
 83X  Var_02    H6  C8  C7  C1  -73.63  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
 83X  plan-1  C1  0.020
 83X  plan-1  C2  0.020
 83X  plan-1  C3  0.020
 83X  plan-1  C4  0.020
 83X  plan-1  C5  0.020
 83X  plan-1  C6  0.020
 83X  plan-1  O1  0.020
 83X  plan-1  O2  0.020
 83X  plan-1  O3  0.020
 83X  plan-1  C7  0.020
 83X  plan-1  H1  0.020
 83X  plan-1  H2  0.020
 83X  plan-2  C1  0.020
 83X  plan-2  O4  0.020
 83X  plan-2  C7  0.020
 83X  plan-2  C8  0.020

