# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:33:12 2022
#   Inital geometry file: a 81 line input string
#   Ligand name: 1,4,5,8-tetrahydroxyanthracene-9,10-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
#
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
 3O7  3O7  1,4,5,8-tetrahydroxyanthracene-9,10-dione  ligand  28  20  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3O7
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
 3O7  O2   O  OH1   0  -0.620  -2.6765  -2.6929  -0.1275
 3O7  CAY  C  CR6   0   0.353  -2.5618  -1.3697  -0.1248
 3O7  CAI  C  CR16  0  -0.313  -3.7508  -0.6153  -0.1024
 3O7  CBE  C  CR66  0  -0.207  -1.3364  -0.7010  -0.1424
 3O7  CAJ  C  CR16  0  -0.317  -3.7203   0.7510  -0.0976
 3O7  CBA  C  CR6   0   0.422  -0.0981  -1.4815  -0.1634
 3O7  OAA  O  O     0  -0.458  -0.1567  -2.7133  -0.1681
 3O7  CBF  C  CR66  0  -0.168  -1.3068   0.7155  -0.1389
 3O7  CBC  C  CR66  0  -0.136   1.1879  -0.7742  -0.1793
 3O7  CAZ  C  CR6   0   0.357  -2.4977   1.4468  -0.1157
 3O7  CBB  C  CR6   0   0.464  -0.0345   1.4094  -0.1619
 3O7  OAB  O  O     0  -0.541  -0.0050   2.6571  -0.1622
 3O7  CAW  C  CR6   0   0.352   2.3961  -1.4722  -0.1916
 3O7  O1   O  OH1   0  -0.616  -2.5525   2.7743  -0.1095
 3O7  OAE  O  OH1   0  -0.590   2.4237  -2.8062  -0.1827
 3O7  CAG  C  CR16  0  -0.358   3.6032  -0.7492  -0.2130
 3O7  CAH  C  CR16  0  -0.312   3.6208   0.6167  -0.2185
 3O7  CAX  C  CR6   0   0.358   2.4216   1.3457  -0.2025
 3O7  OAF  O  OH1   0  -0.617   2.5174   2.6701  -0.2069
 3O7  CBD  C  CR66  0  -0.177   1.2070   0.6489  -0.1828
 3O7  H1   H  HOH1  0   0.483  -1.7571  -3.0553  -0.1434
 3O7  H2   H  HCR6  0   0.291  -4.6992  -1.1371  -0.0889
 3O7  H3   H  HCR6  0   0.291  -4.6433   1.3161  -0.0798
 3O7  H6   H  HOH1  0   0.489  -1.6313   3.1145  -0.1243
 3O7  H7   H  HOH1  0   0.484   3.3376  -3.1160  -0.1803
 3O7  H8   H  HCR6  0   0.299   4.5428  -1.2903  -0.2245
 3O7  H9   H  HCR6  0   0.295   4.5625   1.1497  -0.2344
 3O7  H10  H  HOH1  0   0.489   1.6033   3.0352  -0.1943

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
 3O7  OAF  CAX  single    1.328  0.020  1.328
 3O7  OAB  CBB  double    1.248  0.020  1.248
 3O7  O1   CAZ  single    1.329  0.020  1.329
 3O7  CAX  CAH  aromatic  1.403  0.020  1.403
 3O7  CAX  CBD  aromatic  1.400  0.020  1.400
 3O7  CBB  CBD  single    1.456  0.020  1.456
 3O7  CBB  CBF  single    1.449  0.020  1.449
 3O7  CAH  CAG  aromatic  1.366  0.020  1.366
 3O7  CBD  CBC  aromatic  1.423  0.020  1.423
 3O7  CAZ  CBF  aromatic  1.398  0.020  1.398
 3O7  CAZ  CAJ  aromatic  1.407  0.020  1.407
 3O7  CBF  CBE  aromatic  1.417  0.020  1.417
 3O7  CAG  CAW  aromatic  1.407  0.020  1.407
 3O7  CAJ  CAI  aromatic  1.367  0.020  1.367
 3O7  CBC  CAW  aromatic  1.395  0.020  1.395
 3O7  CBC  CBA  single    1.468  0.020  1.468
 3O7  CAW  OAE  single    1.334  0.020  1.334
 3O7  CBE  CBA  single    1.464  0.020  1.464
 3O7  CBE  CAY  aromatic  1.396  0.020  1.396
 3O7  CBA  OAA  double    1.233  0.020  1.233
 3O7  CAI  CAY  aromatic  1.408  0.020  1.408
 3O7  CAY  O2   single    1.328  0.020  1.328
 3O7  O2   H1   single    0.850  0.020  0.980
 3O7  CAI  H2   single    0.930  0.020  1.080
 3O7  CAJ  H3   single    0.930  0.020  1.080
 3O7  O1   H6   single    0.850  0.020  0.980
 3O7  OAE  H7   single    0.850  0.020  0.980
 3O7  CAG  H8   single    0.930  0.020  1.080
 3O7  CAH  H9   single    0.930  0.020  1.080
 3O7  OAF  H10  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
 3O7  H1   O2   CAY  106.56  3.000
 3O7  CBE  CAY  CAI  118.99  3.000
 3O7  CAI  CAY  O2   117.44  3.000
 3O7  CBE  CAY  O2   123.57  3.000
 3O7  H2   CAI  CAJ  120.09  3.000
 3O7  H2   CAI  CAY  118.79  3.000
 3O7  CAJ  CAI  CAY  121.12  3.000
 3O7  CBF  CBE  CBA  121.03  3.000
 3O7  CBA  CBE  CAY  119.16  3.000
 3O7  CBF  CBE  CAY  119.81  3.000
 3O7  H3   CAJ  CAZ  118.89  3.000
 3O7  H3   CAJ  CAI  120.20  3.000
 3O7  CAZ  CAJ  CAI  120.91  3.000
 3O7  CBC  CBA  OAA  121.53  3.000
 3O7  OAA  CBA  CBE  119.50  3.000
 3O7  CBC  CBA  CBE  118.97  3.000
 3O7  CBB  CBF  CAZ  119.85  3.000
 3O7  CAZ  CBF  CBE  120.36  3.000
 3O7  CBB  CBF  CBE  119.80  3.000
 3O7  CBD  CBC  CAW  119.25  3.000
 3O7  CAW  CBC  CBA  121.18  3.000
 3O7  CBD  CBC  CBA  119.58  3.000
 3O7  O1   CAZ  CBF  123.92  3.000
 3O7  CBF  CAZ  CAJ  118.81  3.000
 3O7  O1   CAZ  CAJ  117.27  3.000
 3O7  CBD  CBB  OAB  120.13  3.000
 3O7  CBD  CBB  CBF  119.91  3.000
 3O7  OAB  CBB  CBF  119.96  3.000
 3O7  CAG  CAW  OAE  119.74  3.000
 3O7  OAE  CAW  CBC  121.20  3.000
 3O7  CAG  CAW  CBC  119.07  3.000
 3O7  H6   O1   CAZ  107.90  3.000
 3O7  H7   OAE  CAW  109.92  3.000
 3O7  H8   CAG  CAH  119.20  3.000
 3O7  H8   CAG  CAW  119.14  3.000
 3O7  CAH  CAG  CAW  121.65  3.000
 3O7  H9   CAH  CAX  119.20  3.000
 3O7  H9   CAH  CAG  120.24  3.000
 3O7  CAX  CAH  CAG  120.56  3.000
 3O7  CBD  CAX  OAF  123.98  3.000
 3O7  CBD  CAX  CAH  118.87  3.000
 3O7  OAF  CAX  CAH  117.15  3.000
 3O7  H10  OAF  CAX  107.62  3.000
 3O7  CAX  CBD  CBB  118.68  3.000
 3O7  CBB  CBD  CBC  120.71  3.000
 3O7  CAX  CBD  CBC  120.61  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
 3O7  CONST_01  CAZ  CBF  CBE  CAY    0.00  0.0  0
 3O7  CONST_02  CAZ  CAJ  CAI  CAY    0.00  0.0  0
 3O7  CONST_03  CBF  CAZ  CAJ  CAI    0.00  0.0  0
 3O7  CONST_04  CBF  CBE  CAY  CAI    0.00  0.0  0
 3O7  CONST_05  CAJ  CAZ  CBF  CBE    0.00  0.0  0
 3O7  CONST_06  CAJ  CAI  CAY  CBE    0.00  0.0  0
 3O7  CONST_07  CAH  CAX  CBD  CBC    0.00  0.0  0
 3O7  CONST_08  CAH  CAG  CAW  CBC    0.00  0.0  0
 3O7  CONST_09  CAX  CAH  CAG  CAW    0.00  0.0  0
 3O7  CONST_10  CAX  CBD  CBC  CAW    0.00  0.0  0
 3O7  CONST_11  CBD  CAX  CAH  CAG    0.00  0.0  0
 3O7  CONST_12  CBD  CBC  CAW  CAG    0.00  0.0  0
 3O7  CONST_13  CBF  CBE  CAY  O2   180.00  0.0  0
 3O7  CONST_14  CBA  CBE  CAY  O2     0.00  0.0  0
 3O7  CONST_15  CAJ  CAI  CAY  O2   180.00  0.0  0
 3O7  CONST_16  O1   CAZ  CAJ  CAI  180.00  0.0  0
 3O7  CONST_17  O1   CAZ  CBF  CBE  180.00  0.0  0
 3O7  CONST_18  OAE  CAW  CBC  CBA    0.00  0.0  0
 3O7  CONST_19  OAF  CAX  CBD  CBC  180.00  0.0  0
 3O7  CONST_20  OAF  CAX  CBD  CBB    0.00  0.0  0
 3O7  CONST_21  O1   CAZ  CBF  CBB    0.00  0.0  0
 3O7  CONST_22  CAH  CAG  CAW  OAE  180.00  0.0  0
 3O7  CONST_23  CBD  CBC  CAW  OAE  180.00  0.0  0
 3O7  CONST_24  OAF  CAX  CAH  CAG  180.00  0.0  0
 3O7  CONST_25  H3   CAJ  CAI  CAY  180.00  0.0  0
 3O7  CONST_26  H2   CAI  CAY  CBE  180.00  0.0  0
 3O7  CONST_27  H8   CAG  CAW  CBC  180.00  0.0  0
 3O7  CONST_28  H9   CAH  CAG  CAW  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
 3O7  plan-1  O2   0.020
 3O7  plan-1  CAY  0.020
 3O7  plan-1  CAI  0.020
 3O7  plan-1  CBE  0.020
 3O7  plan-1  CAJ  0.020
 3O7  plan-1  CBA  0.020
 3O7  plan-1  OAA  0.020
 3O7  plan-1  CBF  0.020
 3O7  plan-1  CBC  0.020
 3O7  plan-1  CAZ  0.020
 3O7  plan-1  CBB  0.020
 3O7  plan-1  OAB  0.020
 3O7  plan-1  CAW  0.020
 3O7  plan-1  O1   0.020
 3O7  plan-1  OAE  0.020
 3O7  plan-1  CAG  0.020
 3O7  plan-1  CAH  0.020
 3O7  plan-1  CAX  0.020
 3O7  plan-1  OAF  0.020
 3O7  plan-1  CBD  0.020
 3O7  plan-1  H2   0.020
 3O7  plan-1  H3   0.020
 3O7  plan-1  H8   0.020
 3O7  plan-1  H9   0.020

