# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 19:01:17 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: anthracene-9,10-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1c2ccccc2C(=O)c3ccccc13
#
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
 9TA  9TA  'anthracene-9,10-dione    '  ligand  24  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9TA
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
 9TA  C1   C  CR16  0  -0.269  -2.4658   1.3908  -0.0430
 9TA  C2   C  CR16  0  -0.232  -3.6671   0.7018  -0.0331
 9TA  C3   C  CR16  0  -0.231  -3.6731  -0.6881  -0.0282
 9TA  C4   C  CR16  0  -0.269  -2.4778  -1.3876  -0.0333
 9TA  C5   C  CR16  0  -0.269   2.4782  -1.4093  -0.0672
 9TA  C6   C  CR16  0  -0.232   3.6796  -0.7202  -0.0778
 9TA  C7   C  CR16  0  -0.231   3.6856   0.6696  -0.0824
 9TA  C8   C  CR16  0  -0.269   2.4902   1.3691  -0.0764
 9TA  C9   C  CR6   0   0.326   0.0125   1.4557  -0.0595
 9TA  O9   O  O     0  -0.372   0.0178   2.6693  -0.0637
 9TA  C10  C  CR6   0   0.326  -0.0001  -1.4741  -0.0491
 9TA  O10  O  O     0  -0.372  -0.0054  -2.6878  -0.0446
 9TA  C11  C  CR66  0  -0.027  -1.2602   0.6956  -0.0485
 9TA  C12  C  CR66  0  -0.027  -1.2661  -0.7030  -0.0436
 9TA  C13  C  CR66  0  -0.027   1.2786   0.6846  -0.0656
 9TA  C14  C  CR66  0  -0.027   1.2726  -0.7142  -0.0608
 9TA  H1   H  HCR6  0   0.274  -2.4642   2.4722  -0.0466
 9TA  H2   H  HCR6  0   0.277  -4.6006   1.2484  -0.0298
 9TA  H3   H  HCR6  0   0.277  -4.6112  -1.2266  -0.0204
 9TA  H4   H  HCR6  0   0.274  -2.4862  -2.4689  -0.0296
 9TA  H5   H  HCR6  0   0.274   2.4771  -2.4906  -0.0638
 9TA  H6   H  HCR6  0   0.277   4.6127  -1.2673  -0.0824
 9TA  H7   H  HCR6  0   0.277   4.6235   1.2084  -0.0901
 9TA  H8   H  HCR6  0   0.274   2.4988   2.4504  -0.0805

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
 9TA  C11  C1   aromatic  1.392  0.020  1.392
 9TA  C1   C2   aromatic  1.385  0.020  1.385
 9TA  C1   H1   single    0.930  0.020  1.080
 9TA  C3   C2   aromatic  1.390  0.020  1.390
 9TA  C2   H2   single    0.930  0.020  1.080
 9TA  C4   C3   aromatic  1.385  0.020  1.385
 9TA  C3   H3   single    0.930  0.020  1.080
 9TA  C12  C4   aromatic  1.392  0.020  1.392
 9TA  C4   H4   single    0.930  0.020  1.080
 9TA  C6   C5   aromatic  1.385  0.020  1.385
 9TA  C5   C14  aromatic  1.392  0.020  1.392
 9TA  C5   H5   single    0.930  0.020  1.080
 9TA  C6   C7   aromatic  1.390  0.020  1.390
 9TA  C6   H6   single    0.930  0.020  1.080
 9TA  C7   C8   aromatic  1.385  0.020  1.385
 9TA  C7   H7   single    0.930  0.020  1.080
 9TA  C8   C13  aromatic  1.392  0.020  1.392
 9TA  C8   H8   single    0.930  0.020  1.080
 9TA  C13  C9   single    1.482  0.020  1.482
 9TA  C9   O9   double    1.214  0.020  1.214
 9TA  C9   C11  single    1.482  0.020  1.482
 9TA  C14  C10  single    1.482  0.020  1.482
 9TA  O10  C10  double    1.214  0.020  1.214
 9TA  C10  C12  single    1.482  0.020  1.482
 9TA  C12  C11  aromatic  1.399  0.020  1.399
 9TA  C14  C13  aromatic  1.399  0.020  1.399

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
 9TA  H1   C1   C11  119.88  3.000
 9TA  H1   C1   C2   119.92  3.000
 9TA  C11  C1   C2   120.19  3.000
 9TA  H2   C2   C3   120.11  3.000
 9TA  H2   C2   C1   119.81  3.000
 9TA  C3   C2   C1   120.08  3.000
 9TA  H3   C3   C4   119.81  3.000
 9TA  H3   C3   C2   120.10  3.000
 9TA  C4   C3   C2   120.09  3.000
 9TA  H4   C4   C12  119.91  3.000
 9TA  H4   C4   C3   119.89  3.000
 9TA  C12  C4   C3   120.20  3.000
 9TA  H5   C5   C14  119.91  3.000
 9TA  H5   C5   C6   119.89  3.000
 9TA  C14  C5   C6   120.20  3.000
 9TA  H6   C6   C7   120.13  3.000
 9TA  H6   C6   C5   119.78  3.000
 9TA  C7   C6   C5   120.08  3.000
 9TA  H7   C7   C8   119.79  3.000
 9TA  H7   C7   C6   120.13  3.000
 9TA  C8   C7   C6   120.09  3.000
 9TA  H8   C8   C13  119.92  3.000
 9TA  H8   C8   C7   119.88  3.000
 9TA  C13  C8   C7   120.20  3.000
 9TA  C13  C9   C11  117.81  3.000
 9TA  C11  C9   O9   121.10  3.000
 9TA  C13  C9   O9   121.09  3.000
 9TA  C14  C10  C12  117.81  3.000
 9TA  C12  C10  O10  121.09  3.000
 9TA  C14  C10  O10  121.09  3.000
 9TA  C12  C11  C9   121.09  3.000
 9TA  C12  C11  C1   119.73  3.000
 9TA  C9   C11  C1   119.19  3.000
 9TA  C11  C12  C10  121.10  3.000
 9TA  C11  C12  C4   119.71  3.000
 9TA  C10  C12  C4   119.19  3.000
 9TA  C14  C13  C9   121.10  3.000
 9TA  C14  C13  C8   119.71  3.000
 9TA  C9   C13  C8   119.19  3.000
 9TA  C13  C14  C10  121.09  3.000
 9TA  C13  C14  C5   119.72  3.000
 9TA  C10  C14  C5   119.19  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
 9TA  CONST_01  C4   C12  C11  C1    0.00  0.0  0
 9TA  CONST_02  C4   C3   C2   C1    0.00  0.0  0
 9TA  CONST_03  C12  C11  C1   C2    0.00  0.0  0
 9TA  CONST_04  C12  C4   C3   C2    0.00  0.0  0
 9TA  CONST_05  C11  C1   C2   C3    0.00  0.0  0
 9TA  CONST_06  C11  C12  C4   C3    0.00  0.0  0
 9TA  CONST_07  C8   C7   C6   C5    0.00  0.0  0
 9TA  CONST_08  C8   C13  C14  C5    0.00  0.0  0
 9TA  CONST_09  C13  C14  C5   C6    0.00  0.0  0
 9TA  CONST_10  C13  C8   C7   C6    0.00  0.0  0
 9TA  CONST_11  C14  C5   C6   C7    0.00  0.0  0
 9TA  CONST_12  C14  C13  C8   C7    0.00  0.0  0
 9TA  CONST_13  H3   C3   C2   C1  180.00  0.0  0
 9TA  CONST_14  H4   C4   C3   C2  180.00  0.0  0
 9TA  CONST_15  H1   C1   C2   C3  180.00  0.0  0
 9TA  CONST_16  H2   C2   C3   C4  180.00  0.0  0
 9TA  CONST_17  H7   C7   C6   C5  180.00  0.0  0
 9TA  CONST_18  H8   C8   C7   C6  180.00  0.0  0
 9TA  CONST_19  H5   C5   C6   C7  180.00  0.0  0
 9TA  CONST_20  H6   C6   C7   C8  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
 9TA  plan-1  C1   0.020
 9TA  plan-1  C2   0.020
 9TA  plan-1  C3   0.020
 9TA  plan-1  C4   0.020
 9TA  plan-1  C5   0.020
 9TA  plan-1  C6   0.020
 9TA  plan-1  C7   0.020
 9TA  plan-1  C8   0.020
 9TA  plan-1  C9   0.020
 9TA  plan-1  O9   0.020
 9TA  plan-1  C10  0.020
 9TA  plan-1  O10  0.020
 9TA  plan-1  C11  0.020
 9TA  plan-1  C12  0.020
 9TA  plan-1  C13  0.020
 9TA  plan-1  C14  0.020
 9TA  plan-1  H1   0.020
 9TA  plan-1  H2   0.020
 9TA  plan-1  H3   0.020
 9TA  plan-1  H4   0.020
 9TA  plan-1  H5   0.020
 9TA  plan-1  H6   0.020
 9TA  plan-1  H7   0.020
 9TA  plan-1  H8   0.020

