# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 08:27:30 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 1,2,5,8-tetrahydroxyanthracene-9,10-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O
#
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
 TXQ  TXQ  1,2,5,8-tetrahydroxyanthracene-9,10-dione  ligand  28  20  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TXQ
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
 TXQ  O18   O  O     0  -0.462   0.7336  -2.8092  -0.0645
 TXQ  C9    C  CR6   0   0.385   0.4886  -1.6006  -0.0883
 TXQ  C8    C  CR66  0  -0.204   1.5696  -0.6201  -0.1327
 TXQ  C13   C  CR6   0   0.360   2.8922  -1.0603  -0.1456
 TXQ  O17   O  OH1   0  -0.618   3.2414  -2.3414  -0.1213
 TXQ  C12   C  CR16  0  -0.312   3.9294  -0.1066  -0.1865
 TXQ  C11   C  CR16  0  -0.315   3.6546   1.2310  -0.2141
 TXQ  C14   C  CR6   0   0.358   2.3260   1.6997  -0.2033
 TXQ  O16   O  OH1   0  -0.614   2.1465   3.0151  -0.2325
 TXQ  C7    C  CR66  0  -0.179   1.2833   0.7711  -0.1619
 TXQ  C10   C  CR6   0   0.458  -0.0928   1.2372  -0.1490
 TXQ  O19   O  O     0  -0.528  -0.3449   2.4563  -0.1780
 TXQ  C2    C  CR66  0  -0.036  -0.8957  -1.1187  -0.0702
 TXQ  C1    C  CR66  0  -0.155  -1.1777   0.2651  -0.1008
 TXQ  C3    C  CR16  0  -0.293  -1.9350  -2.0263  -0.0223
 TXQ  C4    C  CR16  0  -0.360  -3.2533  -1.5847  -0.0021
 TXQ  C5    C  CR6   0   0.307  -3.5501  -0.2363  -0.0302
 TXQ  O20   O  OH1   0  -0.601  -4.7885   0.2605  -0.0113
 TXQ  C6    C  CR6   0   0.307  -2.5020   0.7125  -0.0820
 TXQ  O15   O  OH1   0  -0.604  -2.8612   1.9886  -0.1080
 TXQ  HO17  H  HOH1  0   0.483   2.4125  -2.8735  -0.0925
 TXQ  H12   H  HCR6  0   0.293   4.9560  -0.4505  -0.1954
 TXQ  H11   H  HCR6  0   0.294   4.4616   1.9514  -0.2448
 TXQ  HO16  H  HOH1  0   0.489   1.1800   3.1899  -0.2220
 TXQ  H3    H  HCR6  0   0.276  -1.7352  -3.0881   0.0004
 TXQ  H4    H  HCR6  0   0.295  -4.0592  -2.3076   0.0366
 TXQ  HO20  H  HOH1  0   0.486  -5.4398  -0.4503   0.0303
 TXQ  HO15  H  HOH1  0   0.490  -2.0436   2.5313  -0.1429

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
 TXQ  O18  C9    double    1.233  0.020  1.233
 TXQ  C9   C8    single    1.460  0.020  1.460
 TXQ  C9   C2    single    1.466  0.020  1.466
 TXQ  C8   C13   aromatic  1.394  0.020  1.394
 TXQ  C8   C7    aromatic  1.421  0.020  1.421
 TXQ  C13  O17   single    1.328  0.020  1.328
 TXQ  C13  C12   aromatic  1.410  0.020  1.410
 TXQ  C12  C11   aromatic  1.366  0.020  1.366
 TXQ  C11  C14   aromatic  1.409  0.020  1.409
 TXQ  C14  O16   single    1.328  0.020  1.328
 TXQ  C14  C7    aromatic  1.397  0.020  1.397
 TXQ  C7   C10   single    1.453  0.020  1.453
 TXQ  C10  O19   double    1.245  0.020  1.245
 TXQ  C10  C1    single    1.457  0.020  1.457
 TXQ  C2   C1    aromatic  1.413  0.020  1.413
 TXQ  C2   C3    aromatic  1.381  0.020  1.381
 TXQ  C1   C6    aromatic  1.398  0.020  1.398
 TXQ  C3   C4    aromatic  1.390  0.020  1.390
 TXQ  C4   C5    aromatic  1.381  0.020  1.381
 TXQ  C5   O20   single    1.334  0.020  1.334
 TXQ  C5   C6    aromatic  1.415  0.020  1.415
 TXQ  C6   O15   single    1.326  0.020  1.326
 TXQ  O17  HO17  single    0.850  0.020  0.980
 TXQ  C12  H12   single    0.930  0.020  1.080
 TXQ  C11  H11   single    0.930  0.020  1.080
 TXQ  O16  HO16  single    0.850  0.020  0.980
 TXQ  C3   H3    single    0.930  0.020  1.080
 TXQ  C4   H4    single    0.930  0.020  1.080
 TXQ  O20  HO20  single    0.850  0.020  0.980
 TXQ  O15  HO15  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
 TXQ  C2    C9   C8   118.60  3.000
 TXQ  C2    C9   O18  120.64  3.000
 TXQ  C8    C9   O18  120.76  3.000
 TXQ  C7    C8   C13  120.02  3.000
 TXQ  C7    C8   C9   120.60  3.000
 TXQ  C13   C8   C9   119.39  3.000
 TXQ  C12   C13  O17  117.37  3.000
 TXQ  C12   C13  C8   119.00  3.000
 TXQ  O17   C13  C8   123.64  3.000
 TXQ  HO17  O17  C13  107.47  3.000
 TXQ  H12   C12  C11  120.12  3.000
 TXQ  H12   C12  C13  118.88  3.000
 TXQ  C11   C12  C13  121.00  3.000
 TXQ  H11   C11  C14  118.82  3.000
 TXQ  H11   C11  C12  120.16  3.000
 TXQ  C14   C11  C12  121.02  3.000
 TXQ  C7    C14  O16  123.93  3.000
 TXQ  C7    C14  C11  118.88  3.000
 TXQ  O16   C14  C11  117.18  3.000
 TXQ  HO16  O16  C14  108.00  3.000
 TXQ  C10   C7   C14  119.60  3.000
 TXQ  C10   C7   C8   120.32  3.000
 TXQ  C14   C7   C8   120.08  3.000
 TXQ  C1    C10  O19  120.20  3.000
 TXQ  C1    C10  C7   119.43  3.000
 TXQ  O19   C10  C7   120.37  3.000
 TXQ  C3    C2   C1   119.64  3.000
 TXQ  C3    C2   C9   119.68  3.000
 TXQ  C1    C2   C9   120.69  3.000
 TXQ  C6    C1   C2   120.15  3.000
 TXQ  C6    C1   C10  119.48  3.000
 TXQ  C2    C1   C10  120.37  3.000
 TXQ  H3    C3   C4   119.15  3.000
 TXQ  H3    C3   C2   120.49  3.000
 TXQ  C4    C3   C2   120.36  3.000
 TXQ  H4    C4   C5   119.50  3.000
 TXQ  H4    C4   C3   119.60  3.000
 TXQ  C5    C4   C3   120.90  3.000
 TXQ  C6    C5   O20  116.00  3.000
 TXQ  C6    C5   C4   119.76  3.000
 TXQ  O20   C5   C4   124.24  3.000
 TXQ  HO20  O20  C5   110.66  3.000
 TXQ  O15   C6   C5   116.45  3.000
 TXQ  O15   C6   C1   124.36  3.000
 TXQ  C5    C6   C1   119.19  3.000
 TXQ  HO15  O15  C6   107.88  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
 TXQ  CONST_01  C11  C12  C13  C8     0.00  0.0  0
 TXQ  CONST_02  C11  C14  C7   C8     0.00  0.0  0
 TXQ  CONST_03  C14  C7   C8   C13    0.00  0.0  0
 TXQ  CONST_04  C14  C11  C12  C13    0.00  0.0  0
 TXQ  CONST_05  C7   C8   C13  C12    0.00  0.0  0
 TXQ  CONST_06  C7   C14  C11  C12    0.00  0.0  0
 TXQ  CONST_07  C5   C6   C1   C2     0.00  0.0  0
 TXQ  CONST_08  C5   C4   C3   C2     0.00  0.0  0
 TXQ  CONST_09  C4   C3   C2   C1     0.00  0.0  0
 TXQ  CONST_10  C4   C5   C6   C1     0.00  0.0  0
 TXQ  CONST_11  C6   C1   C2   C3     0.00  0.0  0
 TXQ  CONST_12  C6   C5   C4   C3     0.00  0.0  0
 TXQ  CONST_13  O17  C13  C8   C9     0.00  0.0  0
 TXQ  CONST_14  O16  C14  C7   C8   180.00  0.0  0
 TXQ  CONST_15  C7   C8   C13  O17  180.00  0.0  0
 TXQ  CONST_16  C11  C12  C13  O17  180.00  0.0  0
 TXQ  CONST_17  O16  C14  C11  C12  180.00  0.0  0
 TXQ  CONST_18  C10  C7   C14  O16    0.00  0.0  0
 TXQ  CONST_19  O15  C6   C1   C10    0.00  0.0  0
 TXQ  CONST_20  O15  C6   C1   C2   180.00  0.0  0
 TXQ  CONST_21  O20  C5   C6   C1   180.00  0.0  0
 TXQ  CONST_22  O20  C5   C4   C3   180.00  0.0  0
 TXQ  CONST_23  O15  C6   C5   C4   180.00  0.0  0
 TXQ  CONST_24  H3   C3   C2   C9     0.00  0.0  0
 TXQ  CONST_25  H12  C12  C13  C8   180.00  0.0  0
 TXQ  CONST_26  H11  C11  C12  C13  180.00  0.0  0
 TXQ  CONST_27  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
 TXQ  plan-1  O18  0.020
 TXQ  plan-1  C9   0.020
 TXQ  plan-1  C8   0.020
 TXQ  plan-1  C13  0.020
 TXQ  plan-1  O17  0.020
 TXQ  plan-1  C12  0.020
 TXQ  plan-1  C11  0.020
 TXQ  plan-1  C14  0.020
 TXQ  plan-1  O16  0.020
 TXQ  plan-1  C7   0.020
 TXQ  plan-1  C10  0.020
 TXQ  plan-1  O19  0.020
 TXQ  plan-1  C2   0.020
 TXQ  plan-1  C1   0.020
 TXQ  plan-1  C3   0.020
 TXQ  plan-1  C4   0.020
 TXQ  plan-1  C5   0.020
 TXQ  plan-1  O20  0.020
 TXQ  plan-1  C6   0.020
 TXQ  plan-1  O15  0.020
 TXQ  plan-1  H12  0.020
 TXQ  plan-1  H11  0.020
 TXQ  plan-1  H3   0.020
 TXQ  plan-1  H4   0.020

