# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 05:42:06 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 1,8-dihydroxy-3-methyltetraphene-6,7,12(5H)-trione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(O)c2c(CC(=O)C3=C2C(=O)c4cccc(O)c4C3=O)c1
#
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
 1TJ  1TJ  1,8-dihydroxy-3-methyltetraphene-6,7,12(5H)-trione  ligand  36  24  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1TJ
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
 1TJ  OAD  O  O     0  -0.325   0.0238  -2.1666   0.9748
 1TJ  CAV  C  CR6   0   0.270  -0.5031  -1.2499   0.3871
 1TJ  CAT  C  CR6   0  -0.010   0.3182  -0.0774  -0.0573
 1TJ  CAS  C  CR6   0  -0.006   1.7671  -0.1968  -0.1524
 1TJ  CAO  C  CR6   0   0.355   2.4488  -1.3507  -0.5852
 1TJ  OAE  O  OH1   0  -0.595   1.8560  -2.4246  -1.1303
 1TJ  CAJ  C  CR16  0  -0.367   3.8354  -1.4096  -0.4962
 1TJ  CAN  C  CR6   0   0.127   4.5767  -0.3228  -0.0597
 1TJ  CAA  C  CH3   0  -0.697   6.0719  -0.3939  -0.0049
 1TJ  CAK  C  CR16  0  -0.345   3.9101   0.8627   0.2534
 1TJ  CAQ  C  CR6   0   0.072   2.5340   0.9329   0.1893
 1TJ  CAL  C  CH2   0  -0.621   1.8310   2.2248   0.4858
 1TJ  CAM  C  C     0   0.384   0.5465   2.3427  -0.2829
 1TJ  OAB  O  O     0  -0.348   0.2228   3.3231  -0.9050
 1TJ  CAR  C  CR6   0  -0.223  -0.3025   1.1263  -0.1546
 1TJ  CAU  C  CR6   0   0.444  -1.7710   1.2554  -0.1414
 1TJ  OAC  O  O     0  -0.424  -2.3022   2.3578  -0.2183
 1TJ  CAX  C  CR66  0  -0.186  -2.5757   0.0369  -0.0660
 1TJ  CAW  C  CR66  0   0.004  -1.9606  -1.2017   0.1645
 1TJ  CAI  C  CR16  0  -0.288  -2.7008  -2.3645   0.2384
 1TJ  CAG  C  CR16  0  -0.201  -4.0825  -2.2969   0.0595
 1TJ  CAH  C  CR16  0  -0.314  -4.7127  -1.0908  -0.1543
 1TJ  CAP  C  CR6   0   0.393  -3.9725   0.0971  -0.2043
 1TJ  OAF  O  OH1   0  -0.597  -4.6323   1.2336  -0.3852
 1TJ  H1   H  HOH1  0   0.461   0.9696  -2.2359  -1.4520
 1TJ  H2   H  HCR6  0   0.245   4.3350  -2.3168  -0.8148
 1TJ  H3   H  HCH3  0   0.250   6.5044  -0.1204  -0.9695
 1TJ  H4   H  HCH3  0   0.239   6.4760   0.2922   0.7381
 1TJ  H5   H  HCH3  0   0.239   6.4160  -1.3997   0.2323
 1TJ  H6   H  HCR6  0   0.227   4.4756   1.7414   0.5392
 1TJ  H7   H  HCH2  0   0.301   1.5619   2.2597   1.5509
 1TJ  H8   H  HCH2  0   0.279   2.4790   3.0780   0.2881
 1TJ  H9   H  HCR6  0   0.257  -2.2198  -3.3149   0.4210
 1TJ  H10  H  HCR6  0   0.258  -4.6723  -3.2028   0.0972
 1TJ  H11  H  HCR6  0   0.267  -5.7873  -1.0452  -0.2755
 1TJ  H12  H  HOH1  0   0.474  -3.9865   1.9715  -0.3646

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
 1TJ  CAA  CAN  single    1.498  0.020  1.498
 1TJ  CAN  CAJ  aromatic  1.386  0.020  1.386
 1TJ  CAN  CAK  aromatic  1.396  0.020  1.396
 1TJ  CAJ  CAO  aromatic  1.391  0.020  1.391
 1TJ  CAK  CAQ  aromatic  1.379  0.020  1.379
 1TJ  CAO  OAE  single    1.342  0.020  1.342
 1TJ  CAO  CAS  aromatic  1.408  0.020  1.408
 1TJ  OAD  CAV  double    1.210  0.020  1.210
 1TJ  CAQ  CAS  aromatic  1.408  0.020  1.408
 1TJ  CAQ  CAL  single    1.500  0.020  1.500
 1TJ  CAS  CAT  single    1.457  0.020  1.457
 1TJ  CAL  CAM  single    1.502  0.020  1.502
 1TJ  CAV  CAT  single    1.499  0.020  1.499
 1TJ  CAV  CAW  single    1.475  0.020  1.475
 1TJ  CAT  CAR  double    1.358  0.020  1.358
 1TJ  CAI  CAW  aromatic  1.380  0.020  1.380
 1TJ  CAI  CAG  aromatic  1.395  0.020  1.395
 1TJ  CAW  CAX  aromatic  1.402  0.020  1.402
 1TJ  CAM  CAR  single    1.489  0.020  1.489
 1TJ  CAM  OAB  double    1.205  0.020  1.205
 1TJ  CAR  CAU  single    1.474  0.020  1.474
 1TJ  CAG  CAH  aromatic  1.377  0.020  1.377
 1TJ  CAX  CAU  single    1.462  0.020  1.462
 1TJ  CAX  CAP  aromatic  1.405  0.020  1.405
 1TJ  CAU  OAC  double    1.226  0.020  1.226
 1TJ  CAH  CAP  aromatic  1.401  0.020  1.401
 1TJ  CAP  OAF  single    1.327  0.020  1.327
 1TJ  OAE  H1   single    0.850  0.020  0.980
 1TJ  CAJ  H2   single    0.930  0.020  1.080
 1TJ  CAA  H3   single    0.970  0.020  1.090
 1TJ  CAA  H4   single    0.970  0.020  1.090
 1TJ  CAA  H5   single    0.970  0.020  1.090
 1TJ  CAK  H6   single    0.930  0.020  1.080
 1TJ  CAL  H7   single    0.970  0.020  1.090
 1TJ  CAL  H8   single    0.970  0.020  1.090
 1TJ  CAI  H9   single    0.930  0.020  1.080
 1TJ  CAG  H10  single    0.930  0.020  1.080
 1TJ  CAH  H11  single    0.930  0.020  1.080
 1TJ  OAF  H12  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
 1TJ  CAW  CAV  CAT  118.10  3.000
 1TJ  CAW  CAV  OAD  121.90  3.000
 1TJ  CAT  CAV  OAD  119.88  3.000
 1TJ  CAR  CAT  CAS  121.51  3.000
 1TJ  CAR  CAT  CAV  117.66  3.000
 1TJ  CAS  CAT  CAV  120.01  3.000
 1TJ  CAQ  CAS  CAO  117.93  3.000
 1TJ  CAQ  CAS  CAT  117.40  3.000
 1TJ  CAO  CAS  CAT  124.65  3.000
 1TJ  CAJ  CAO  OAE  115.62  3.000
 1TJ  OAE  CAO  CAS  124.51  3.000
 1TJ  CAJ  CAO  CAS  119.85  3.000
 1TJ  H1   OAE  CAO  112.70  3.000
 1TJ  H2   CAJ  CAN  120.16  3.000
 1TJ  H2   CAJ  CAO  118.45  3.000
 1TJ  CAN  CAJ  CAO  121.34  3.000
 1TJ  CAK  CAN  CAA  120.59  3.000
 1TJ  CAK  CAN  CAJ  118.77  3.000
 1TJ  CAA  CAN  CAJ  120.54  3.000
 1TJ  H5   CAA  H4   108.42  3.000
 1TJ  H5   CAA  H3   107.37  3.000
 1TJ  H4   CAA  H3   107.33  3.000
 1TJ  H5   CAA  CAN  111.54  3.000
 1TJ  H4   CAA  CAN  111.43  3.000
 1TJ  H3   CAA  CAN  110.56  3.000
 1TJ  H6   CAK  CAQ  119.45  3.000
 1TJ  H6   CAK  CAN  119.93  3.000
 1TJ  CAQ  CAK  CAN  120.62  3.000
 1TJ  CAL  CAQ  CAK  120.14  3.000
 1TJ  CAL  CAQ  CAS  118.93  3.000
 1TJ  CAK  CAQ  CAS  120.93  3.000
 1TJ  H8   CAL  H7   107.25  3.000
 1TJ  H8   CAL  CAM  110.76  3.000
 1TJ  H7   CAL  CAM  106.50  3.000
 1TJ  H8   CAL  CAQ  111.09  3.000
 1TJ  H7   CAL  CAQ  109.49  3.000
 1TJ  CAM  CAL  CAQ  111.55  3.000
 1TJ  CAR  CAM  OAB  123.77  3.000
 1TJ  OAB  CAM  CAL  123.90  3.000
 1TJ  CAR  CAM  CAL  112.30  3.000
 1TJ  CAU  CAR  CAM  119.82  3.000
 1TJ  CAU  CAR  CAT  122.17  3.000
 1TJ  CAM  CAR  CAT  118.02  3.000
 1TJ  CAX  CAU  OAC  120.94  3.000
 1TJ  OAC  CAU  CAR  120.65  3.000
 1TJ  CAX  CAU  CAR  118.40  3.000
 1TJ  CAP  CAX  CAW  119.35  3.000
 1TJ  CAP  CAX  CAU  120.42  3.000
 1TJ  CAW  CAX  CAU  120.22  3.000
 1TJ  CAI  CAW  CAX  121.18  3.000
 1TJ  CAX  CAW  CAV  119.15  3.000
 1TJ  CAI  CAW  CAV  119.62  3.000
 1TJ  H9   CAI  CAG  120.34  3.000
 1TJ  H9   CAI  CAW  120.74  3.000
 1TJ  CAG  CAI  CAW  118.91  3.000
 1TJ  H10  CAG  CAH  119.29  3.000
 1TJ  H10  CAG  CAI  119.68  3.000
 1TJ  CAH  CAG  CAI  121.03  3.000
 1TJ  H11  CAH  CAP  119.01  3.000
 1TJ  H11  CAH  CAG  120.56  3.000
 1TJ  CAP  CAH  CAG  120.42  3.000
 1TJ  OAF  CAP  CAH  117.95  3.000
 1TJ  OAF  CAP  CAX  123.00  3.000
 1TJ  CAH  CAP  CAX  119.05  3.000
 1TJ  H12  OAF  CAP  108.32  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
 1TJ  CONST_01  CAN  CAJ  CAO  CAS    0.00   0.0  0
 1TJ  CONST_02  CAN  CAK  CAQ  CAS    0.00   0.0  0
 1TJ  CONST_03  CAK  CAN  CAJ  CAO    0.00   0.0  0
 1TJ  CONST_04  CAK  CAQ  CAS  CAO    0.00   0.0  0
 1TJ  CONST_05  CAQ  CAK  CAN  CAJ    0.00   0.0  0
 1TJ  CONST_06  CAQ  CAS  CAO  CAJ    0.00   0.0  0
 1TJ  CONST_07  CAG  CAI  CAW  CAX    0.00   0.0  0
 1TJ  CONST_08  CAG  CAH  CAP  CAX    0.00   0.0  0
 1TJ  CONST_09  CAH  CAG  CAI  CAW    0.00   0.0  0
 1TJ  CONST_10  CAH  CAP  CAX  CAW    0.00   0.0  0
 1TJ  CONST_11  CAP  CAX  CAW  CAI    0.00   0.0  0
 1TJ  CONST_12  CAP  CAH  CAG  CAI    0.00   0.0  0
 1TJ  CONST_13  OAE  CAO  CAS  CAT    0.00   0.0  0
 1TJ  CONST_14  CAA  CAN  CAJ  CAO  180.00   0.0  0
 1TJ  CONST_15  CAN  CAJ  CAO  OAE  180.00   0.0  0
 1TJ  CONST_16  CAQ  CAS  CAO  OAE  180.00   0.0  0
 1TJ  CONST_17  CAQ  CAK  CAN  CAA  180.00   0.0  0
 1TJ  CONST_18  OAF  CAP  CAX  CAU    0.00   0.0  0
 1TJ  CONST_19  OAF  CAP  CAX  CAW  180.00   0.0  0
 1TJ  CONST_20  OAF  CAP  CAH  CAG  180.00   0.0  0
 1TJ  CONST_21  H9   CAI  CAW  CAV    0.00   0.0  0
 1TJ  CONST_22  H2   CAJ  CAO  CAS  180.00   0.0  0
 1TJ  CONST_23  H6   CAK  CAQ  CAS  180.00   0.0  0
 1TJ  CONST_24  H11  CAH  CAP  CAX  180.00   0.0  0
 1TJ  CONST_25  H10  CAG  CAI  CAW  180.00   0.0  0
 1TJ  Var_01    CAO  CAS  CAT  CAV   36.99  30.0  1
 1TJ  Var_02    CAL  CAM  CAR  CAT  -34.19  30.0  1
 1TJ  Var_03    CAM  CAL  CAQ  CAS  -29.99  30.0  1
 1TJ  Var_04    CAR  CAM  CAL  CAQ   49.52  30.0  1
 1TJ  Var_05    H3   CAA  CAN  CAJ   86.56  30.0  2

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
 1TJ  plan-1  CAT  0.020
 1TJ  plan-1  CAS  0.020
 1TJ  plan-1  CAO  0.020
 1TJ  plan-1  OAE  0.020
 1TJ  plan-1  CAJ  0.020
 1TJ  plan-1  CAN  0.020
 1TJ  plan-1  CAA  0.020
 1TJ  plan-1  CAK  0.020
 1TJ  plan-1  CAQ  0.020
 1TJ  plan-1  CAL  0.020
 1TJ  plan-1  H2   0.020
 1TJ  plan-1  H6   0.020
 1TJ  plan-2  CAL  0.020
 1TJ  plan-2  CAM  0.020
 1TJ  plan-2  OAB  0.020
 1TJ  plan-2  CAR  0.020
 1TJ  plan-3  OAD  0.020
 1TJ  plan-3  CAV  0.020
 1TJ  plan-3  CAT  0.020
 1TJ  plan-3  CAS  0.020
 1TJ  plan-3  CAM  0.020
 1TJ  plan-3  CAR  0.020
 1TJ  plan-3  CAU  0.020
 1TJ  plan-3  OAC  0.020
 1TJ  plan-3  CAX  0.020
 1TJ  plan-3  CAW  0.020
 1TJ  plan-3  CAI  0.020
 1TJ  plan-3  CAG  0.020
 1TJ  plan-3  CAH  0.020
 1TJ  plan-3  CAP  0.020
 1TJ  plan-3  OAF  0.020
 1TJ  plan-3  H9   0.020
 1TJ  plan-3  H10  0.020
 1TJ  plan-3  H11  0.020

