# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 06:11:22 2022
#   Inital geometry file: a 82 line input string
#   Ligand name: 4-chloranyl-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(Cl)c2C(=O)c3ccccc3C(=O)c2c1
#
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
 HG6  HG6  "4-chloranyl-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid"  ligand  26  20  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HG6
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
 HG6  CAA  C   CR66   0  -0.022  -20.8510   1.3966   -7.9002
 HG6  CAB  C   CR66   0  -0.027  -21.5959   0.3458   -8.4352
 HG6  CAC  C   CR16   0  -0.268  -20.4521   2.4530   -8.7147
 HG6  CAD  C   CR16   0  -0.272  -21.9383   0.3645   -9.7848
 HG6  CAE  C   CR16   0  -0.233  -20.7963   2.4637  -10.0550
 HG6  CAF  C   CR16   0  -0.230  -21.5417   1.4186  -10.5895
 HG6  CAG  C   CR6    0   0.322  -20.4773   1.3969   -6.4715
 HG6  CAH  C   CR66   0  -0.059  -20.9312   0.2600   -5.6256
 HG6  CAI  C   CR6    0   0.334  -22.0293  -0.8094   -7.6067
 HG6  CAJ  C   CR66   0   0.052  -21.6968  -0.7942   -6.1586
 HG6  CAK  C   CR16   0  -0.313  -20.5746   0.2820   -4.2857
 HG6  CAL  C   CR6    0  -0.081  -20.9784  -0.7261   -3.4223
 HG6  CAM  C   CR6    0  -0.066  -22.1039  -1.7972   -5.2715
 HG6  CAN  C   CR16   0  -0.231  -21.7552  -1.7549   -3.9297
 HG6  CAO  C   C      0   0.417  -20.5733  -0.7163   -1.9445
 HG6  OAP  O   OC    -1  -0.572  -21.0483  -1.6275   -1.2462
 HG6  OAQ  O   O      0  -0.569  -19.8087   0.2001   -1.6005
 HG6  OAS  O   O      0  -0.366  -19.8241   2.3024   -5.9972
 HG6  OAT  O   O      0  -0.356  -22.6287  -1.7250   -8.1257
 HG6  CL1  CL  CL     0  -0.100  -23.0646  -3.1549   -5.7418
 HG6  H1   H   HCR6   0   0.272  -19.8735   3.2658   -8.2975
 HG6  H2   H   HCR6   0   0.273  -22.5167  -0.4464  -10.2055
 HG6  H3   H   HCR6   0   0.275  -20.4848   3.2855  -10.6858
 HG6  H4   H   HCR6   0   0.275  -21.8138   1.4270  -11.6366
 HG6  H5   H   HCR6   0   0.263  -19.9748   1.0959   -3.9038
 HG6  H6   H   HCR6   0   0.281  -22.0893  -2.5431   -3.2690

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
 HG6  CAF  CAE  aromatic  1.391  0.020  1.391
 HG6  CAF  CAD  aromatic  1.384  0.020  1.384
 HG6  CAE  CAC  aromatic  1.384  0.020  1.384
 HG6  CAD  CAB  aromatic  1.392  0.020  1.392
 HG6  CAC  CAA  aromatic  1.392  0.020  1.392
 HG6  CAB  CAA  aromatic  1.395  0.020  1.395
 HG6  CAB  CAI  single    1.486  0.020  1.486
 HG6  OAT  CAI  double    1.211  0.020  1.211
 HG6  CAA  CAG  single    1.477  0.020  1.477
 HG6  CAI  CAJ  single    1.486  0.020  1.486
 HG6  CAG  OAS  double    1.213  0.020  1.213
 HG6  CAG  CAH  single    1.488  0.020  1.488
 HG6  CAJ  CAH  aromatic  1.408  0.020  1.408
 HG6  CAJ  CAM  aromatic  1.399  0.020  1.399
 HG6  CL1  CAM  single    1.728  0.020  1.728
 HG6  CAH  CAK  aromatic  1.387  0.020  1.387
 HG6  CAM  CAN  aromatic  1.387  0.020  1.387
 HG6  CAK  CAL  aromatic  1.387  0.020  1.387
 HG6  CAN  CAL  aromatic  1.385  0.020  1.385
 HG6  CAL  CAO  single    1.532  0.020  1.532
 HG6  CAO  OAQ  deloc     1.242  0.020  1.242
 HG6  CAO  OAP  deloc     1.242  0.020  1.242
 HG6  CAC  H1   single    0.930  0.020  1.080
 HG6  CAD  H2   single    0.930  0.020  1.080
 HG6  CAE  H3   single    0.930  0.020  1.080
 HG6  CAF  H4   single    0.930  0.020  1.080
 HG6  CAK  H5   single    0.930  0.020  1.080
 HG6  CAN  H6   single    0.930  0.020  1.080

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
 HG6  CAG  CAA  CAC  119.56  3.000
 HG6  CAG  CAA  CAB  120.43  3.000
 HG6  CAC  CAA  CAB  120.01  3.000
 HG6  CAI  CAB  CAD  118.62  3.000
 HG6  CAI  CAB  CAA  121.83  3.000
 HG6  CAD  CAB  CAA  119.54  3.000
 HG6  H1   CAC  CAE  120.06  3.000
 HG6  H1   CAC  CAA  119.86  3.000
 HG6  CAE  CAC  CAA  120.08  3.000
 HG6  H2   CAD  CAF  119.88  3.000
 HG6  H2   CAD  CAB  119.91  3.000
 HG6  CAF  CAD  CAB  120.21  3.000
 HG6  H3   CAE  CAF  120.08  3.000
 HG6  H3   CAE  CAC  119.93  3.000
 HG6  CAF  CAE  CAC  119.99  3.000
 HG6  H4   CAF  CAE  120.06  3.000
 HG6  H4   CAF  CAD  119.77  3.000
 HG6  CAE  CAF  CAD  120.17  3.000
 HG6  OAS  CAG  CAH  120.82  3.000
 HG6  CAH  CAG  CAA  118.20  3.000
 HG6  OAS  CAG  CAA  120.98  3.000
 HG6  CAK  CAH  CAJ  121.17  3.000
 HG6  CAK  CAH  CAG  117.31  3.000
 HG6  CAJ  CAH  CAG  121.52  3.000
 HG6  OAT  CAI  CAJ  122.41  3.000
 HG6  CAJ  CAI  CAB  118.05  3.000
 HG6  OAT  CAI  CAB  119.54  3.000
 HG6  CAM  CAJ  CAI  123.05  3.000
 HG6  CAM  CAJ  CAH  117.06  3.000
 HG6  CAI  CAJ  CAH  119.89  3.000
 HG6  H5   CAK  CAL  119.26  3.000
 HG6  H5   CAK  CAH  119.74  3.000
 HG6  CAL  CAK  CAH  121.00  3.000
 HG6  CAO  CAL  CAN  120.41  3.000
 HG6  CAO  CAL  CAK  121.24  3.000
 HG6  CAN  CAL  CAK  118.35  3.000
 HG6  CL1  CAM  CAN  115.27  3.000
 HG6  CAN  CAM  CAJ  121.21  3.000
 HG6  CL1  CAM  CAJ  123.52  3.000
 HG6  H6   CAN  CAM  119.42  3.000
 HG6  H6   CAN  CAL  119.39  3.000
 HG6  CAM  CAN  CAL  121.19  3.000
 HG6  OAQ  CAO  OAP  128.37  3.000
 HG6  OAP  CAO  CAL  115.87  3.000
 HG6  OAQ  CAO  CAL  115.76  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
 HG6  CONST_01  CAF  CAE  CAC  CAA    0.00   0.0  0
 HG6  CONST_02  CAF  CAD  CAB  CAA    0.00   0.0  0
 HG6  CONST_03  CAJ  CAI  CAB  CAA    0.00   0.0  0
 HG6  CONST_04  CAJ  CAH  CAG  CAA    0.00   0.0  0
 HG6  CONST_05  CAK  CAH  CAG  CAA  180.00   0.0  0
 HG6  CONST_06  CAE  CAF  CAD  CAB    0.00   0.0  0
 HG6  CONST_07  CAE  CAC  CAA  CAB    0.00   0.0  0
 HG6  CONST_08  CAH  CAG  CAA  CAB    0.00   0.0  0
 HG6  CONST_09  CAH  CAJ  CAI  CAB    0.00   0.0  0
 HG6  CONST_10  CAM  CAJ  CAI  CAB  180.00   0.0  0
 HG6  CONST_11  CAD  CAF  CAE  CAC    0.00   0.0  0
 HG6  CONST_12  CAD  CAB  CAA  CAC    0.00   0.0  0
 HG6  CONST_13  CAH  CAG  CAA  CAC  180.00   0.0  0
 HG6  CONST_14  CAJ  CAI  CAB  CAD  180.00   0.0  0
 HG6  CONST_15  CAN  CAM  CAJ  CAH    0.00   0.0  0
 HG6  CONST_16  CAN  CAL  CAK  CAH    0.00   0.0  0
 HG6  CONST_17  CAL  CAK  CAH  CAJ    0.00   0.0  0
 HG6  CONST_18  CAL  CAN  CAM  CAJ    0.00   0.0  0
 HG6  CONST_19  CAM  CAJ  CAH  CAK    0.00   0.0  0
 HG6  CONST_20  CAM  CAN  CAL  CAK    0.00   0.0  0
 HG6  CONST_21  OAT  CAI  CAB  CAA  180.00   0.0  0
 HG6  CONST_22  OAS  CAG  CAA  CAB  180.00   0.0  0
 HG6  CONST_23  OAS  CAG  CAA  CAC    0.00   0.0  0
 HG6  CONST_24  OAT  CAI  CAB  CAD    0.00   0.0  0
 HG6  CONST_25  OAT  CAI  CAJ  CAH  180.00   0.0  0
 HG6  CONST_26  CL1  CAM  CAJ  CAH  180.00   0.0  0
 HG6  CONST_27  CAO  CAL  CAK  CAH  180.00   0.0  0
 HG6  CONST_28  CL1  CAM  CAJ  CAI    0.00   0.0  0
 HG6  CONST_29  OAS  CAG  CAH  CAJ  180.00   0.0  0
 HG6  CONST_30  OAS  CAG  CAH  CAK    0.00   0.0  0
 HG6  CONST_31  CL1  CAM  CAN  CAL  180.00   0.0  0
 HG6  CONST_32  OAT  CAI  CAJ  CAM    0.00   0.0  0
 HG6  CONST_33  CAO  CAL  CAN  CAM  180.00   0.0  0
 HG6  CONST_34  H3   CAE  CAC  CAA  180.00   0.0  0
 HG6  CONST_35  H2   CAD  CAB  CAA  180.00   0.0  0
 HG6  CONST_36  H4   CAF  CAD  CAB  180.00   0.0  0
 HG6  CONST_37  H1   CAC  CAA  CAB  180.00   0.0  0
 HG6  CONST_38  H4   CAF  CAE  CAC  180.00   0.0  0
 HG6  CONST_39  H3   CAE  CAF  CAD  180.00   0.0  0
 HG6  CONST_40  H2   CAD  CAF  CAE  180.00   0.0  0
 HG6  CONST_41  H1   CAC  CAE  CAF  180.00   0.0  0
 HG6  CONST_42  H1   CAC  CAA  CAG    0.00   0.0  0
 HG6  CONST_43  H5   CAK  CAH  CAG    0.00   0.0  0
 HG6  CONST_44  H2   CAD  CAB  CAI    0.00   0.0  0
 HG6  CONST_45  H5   CAK  CAH  CAJ  180.00   0.0  0
 HG6  CONST_46  H6   CAN  CAM  CAJ  180.00   0.0  0
 HG6  CONST_47  H6   CAN  CAL  CAK  180.00   0.0  0
 HG6  CONST_48  H5   CAK  CAL  CAN  180.00   0.0  0
 HG6  Var_01    OAQ  CAO  CAL  CAK   -3.92  30.0  2
 HG6  Var_02    OAP  CAO  CAL  CAK  176.29  30.0  2
 HG6  Var_03    OAQ  CAO  CAL  CAN  175.68  30.0  2
 HG6  Var_04    OAP  CAO  CAL  CAN   -4.11  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
 HG6  plan-1  CAA  0.020
 HG6  plan-1  CAB  0.020
 HG6  plan-1  CAC  0.020
 HG6  plan-1  CAD  0.020
 HG6  plan-1  CAE  0.020
 HG6  plan-1  CAF  0.020
 HG6  plan-1  CAG  0.020
 HG6  plan-1  CAH  0.020
 HG6  plan-1  CAI  0.020
 HG6  plan-1  CAJ  0.020
 HG6  plan-1  CAK  0.020
 HG6  plan-1  CAL  0.020
 HG6  plan-1  CAM  0.020
 HG6  plan-1  CAN  0.020
 HG6  plan-1  CAO  0.020
 HG6  plan-1  OAS  0.020
 HG6  plan-1  OAT  0.020
 HG6  plan-1  CL1  0.020
 HG6  plan-1  H1   0.020
 HG6  plan-1  H2   0.020
 HG6  plan-1  H3   0.020
 HG6  plan-1  H4   0.020
 HG6  plan-1  H5   0.020
 HG6  plan-1  H6   0.020
 HG6  plan-2  CAL  0.020
 HG6  plan-2  CAO  0.020
 HG6  plan-2  OAP  0.020
 HG6  plan-2  OAQ  0.020

