# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 18:58:22 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 4-[6,8-bis(chloranyl)-3-oxidanyl-4-oxidanylidene-chromen-2-yl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(cc1)C2=C(O)C(=O)c3cc(Cl)cc(Cl)c3O2
#
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
 7FC  7FC  '4-[6,8-bis(chloranyl)-3-oxidanyl-4-oxidanylidene-chromen-2-yl]benzoic acid'  ligand  30  23  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7FC
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
 7FC  C10  C   CR16   0  -0.268  -2.3305   0.7803   0.6657
 7FC  C15  C   CR6    0  -0.050   4.3908   0.1891   0.0678
 7FC  C17  C   CR6    0  -0.170   2.3633   1.4627   0.0603
 7FC  C20  C   CR6    0   0.234  -0.4878  -0.7359   0.0101
 7FC  C21  C   CR6    0   0.380   1.4978  -2.1723   0.0326
 7FC  C22  C   CR66   0  -0.129   2.2925  -0.9524   0.0373
 7FC  O01  O   O      0  -0.589  -6.3900   1.7638   0.6970
 7FC  O02  O   O      0  -0.438   1.9729  -3.3018   0.0476
 7FC  O03  O   OC    -1  -0.589  -6.8822  -0.0222  -0.5447
 7FC  CL6  CL  CL     0  -0.068   1.5238   2.9606   0.0727
 7FC  C07  C   CR16   0  -0.270  -4.2005  -0.8183  -0.5985
 7FC  C08  C   CR16   0  -0.275  -3.6701   1.1260   0.6830
 7FC  C09  C   CR16   0  -0.282  -2.8645  -1.1833  -0.6140
 7FC  C11  C   CR16   0  -0.170   3.7374   1.4251   0.0733
 7FC  C12  C   CR16   0  -0.247   3.6904  -0.9913   0.0520
 7FC  O13  O   O      0  -0.446   0.3047   0.3599   0.0162
 7FC  C16  C   CR6    0  -0.099  -4.6277   0.3349   0.0532
 7FC  C18  C   CR6    0   0.030  -1.9087  -0.3885   0.0231
 7FC  C19  C   CR6    0   0.178   0.0581  -1.9784   0.0289
 7FC  C23  C   CR66   0   0.487   1.6319   0.2702   0.0391
 7FC  H1   H   HCR6   0   0.255  -1.6168   1.4211   1.1669
 7FC  H4   H   HOH1   0   0.476  -0.1148  -3.8487   0.0797
 7FC  H5   H   HCR6   0   0.250  -4.9241  -1.4406  -1.1074
 7FC  H6   H   HCR6   0   0.251  -3.9778   2.0285   1.1935
 7FC  H7   H   HCR6   0   0.257  -2.5715  -2.0768  -1.1457
 7FC  H8   H   HCR6   0   0.316   4.3043   2.3455   0.0893
 7FC  H9   H   HCR6   0   0.297   4.2000  -1.9449   0.0517
 7FC  O04  O   OH1    0  -0.620  -0.7043  -3.0789   0.0673
 7FC  C14  C   C      0   0.400  -6.1012   0.7276   0.0699
 7FC  CL5  CL  CL     0  -0.101   6.1176   0.1681   0.0839

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
 7FC  O01  C14  deloc     1.245  0.020  1.245
 7FC  O04  C19  single    1.339  0.020  1.339
 7FC  C08  C10  aromatic  1.384  0.020  1.384
 7FC  C08  C16  aromatic  1.393  0.020  1.393
 7FC  C14  C16  single    1.525  0.020  1.525
 7FC  C14  O03  deloc     1.245  0.020  1.245
 7FC  C10  C18  aromatic  1.399  0.020  1.399
 7FC  C16  C07  aromatic  1.392  0.020  1.392
 7FC  O02  C21  double    1.225  0.020  1.225
 7FC  C19  C21  single    1.453  0.020  1.453
 7FC  C19  C20  double    1.357  0.020  1.357
 7FC  C18  C20  single    1.463  0.020  1.463
 7FC  C18  C09  aromatic  1.397  0.020  1.397
 7FC  C21  C22  single    1.456  0.020  1.456
 7FC  C07  C09  aromatic  1.385  0.020  1.385
 7FC  C20  O13  single    1.352  0.020  1.352
 7FC  C22  C12  aromatic  1.399  0.020  1.399
 7FC  C22  C23  aromatic  1.390  0.020  1.390
 7FC  O13  C23  single    1.330  0.020  1.330
 7FC  C12  C15  aromatic  1.373  0.020  1.373
 7FC  C23  C17  aromatic  1.399  0.020  1.399
 7FC  C15  C11  aromatic  1.398  0.020  1.398
 7FC  C15  CL5  single    1.727  0.020  1.727
 7FC  C17  C11  aromatic  1.375  0.020  1.375
 7FC  C17  CL6  single    1.717  0.020  1.717
 7FC  C10  H1   single    0.930  0.020  1.080
 7FC  O04  H4   single    0.850  0.020  0.980
 7FC  C07  H5   single    0.930  0.020  1.080
 7FC  C08  H6   single    0.930  0.020  1.080
 7FC  C09  H7   single    0.930  0.020  1.080
 7FC  C11  H8   single    0.930  0.020  1.080
 7FC  C12  H9   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
 7FC  H1   C10  C18  120.57  3.000
 7FC  H1   C10  C08  119.00  3.000
 7FC  C18  C10  C08  120.42  3.000
 7FC  C12  C15  C11  121.45  3.000
 7FC  C11  C15  CL5  118.55  3.000
 7FC  C12  C15  CL5  119.99  3.000
 7FC  C23  C17  C11  119.96  3.000
 7FC  C11  C17  CL6  120.83  3.000
 7FC  C23  C17  CL6  119.21  3.000
 7FC  C19  C20  C18  127.44  3.000
 7FC  C18  C20  O13  112.13  3.000
 7FC  C19  C20  O13  120.40  3.000
 7FC  C19  C21  O02  120.49  3.000
 7FC  C19  C21  C22  115.41  3.000
 7FC  O02  C21  C22  124.10  3.000
 7FC  C23  C22  C12  119.98  3.000
 7FC  C23  C22  C21  118.54  3.000
 7FC  C12  C22  C21  121.48  3.000
 7FC  H5   C07  C16  119.45  3.000
 7FC  H5   C07  C09  119.24  3.000
 7FC  C16  C07  C09  121.31  3.000
 7FC  H6   C08  C16  119.46  3.000
 7FC  H6   C08  C10  119.33  3.000
 7FC  C16  C08  C10  121.21  3.000
 7FC  H7   C09  C18  120.63  3.000
 7FC  H7   C09  C07  119.02  3.000
 7FC  C18  C09  C07  120.33  3.000
 7FC  H8   C11  C17  120.06  3.000
 7FC  H8   C11  C15  120.51  3.000
 7FC  C17  C11  C15  119.43  3.000
 7FC  H9   C12  C22  119.72  3.000
 7FC  H9   C12  C15  121.19  3.000
 7FC  C22  C12  C15  119.09  3.000
 7FC  C23  O13  C20  122.01  3.000
 7FC  C14  C16  C08  120.87  3.000
 7FC  C14  C16  C07  121.01  3.000
 7FC  C08  C16  C07  118.13  3.000
 7FC  C09  C18  C20  121.70  3.000
 7FC  C09  C18  C10  118.59  3.000
 7FC  C20  C18  C10  119.70  3.000
 7FC  O04  C19  C21  117.02  3.000
 7FC  C21  C19  C20  121.39  3.000
 7FC  O04  C19  C20  121.58  3.000
 7FC  O13  C23  C22  122.24  3.000
 7FC  O13  C23  C17  117.66  3.000
 7FC  C22  C23  C17  120.10  3.000
 7FC  H4   O04  C19  107.85  3.000
 7FC  C16  C14  O03  116.46  3.000
 7FC  O03  C14  O01  127.18  3.000
 7FC  C16  C14  O01  116.36  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
 7FC  CONST_01  C07  C16  C08  C10     0.00   0.0  0
 7FC  CONST_02  C07  C09  C18  C10     0.00   0.0  0
 7FC  CONST_03  C23  C22  C12  C15     0.00   0.0  0
 7FC  CONST_04  C23  C17  C11  C15     0.00   0.0  0
 7FC  CONST_05  C12  C22  C23  C17     0.00   0.0  0
 7FC  CONST_06  C12  C15  C11  C17     0.00   0.0  0
 7FC  CONST_07  C11  C15  C12  C22     0.00   0.0  0
 7FC  CONST_08  C11  C17  C23  C22     0.00   0.0  0
 7FC  CONST_09  C09  C18  C10  C08     0.00   0.0  0
 7FC  CONST_10  C09  C07  C16  C08     0.00   0.0  0
 7FC  CONST_11  C18  C10  C08  C16     0.00   0.0  0
 7FC  CONST_12  C18  C09  C07  C16     0.00   0.0  0
 7FC  CONST_13  C08  C10  C18  C20   180.00   0.0  0
 7FC  CONST_14  C07  C09  C18  C20   180.00   0.0  0
 7FC  CONST_15  C14  C16  C08  C10   180.00   0.0  0
 7FC  CONST_16  CL6  C17  C11  C15   180.00   0.0  0
 7FC  CONST_17  CL5  C15  C11  C17   180.00   0.0  0
 7FC  CONST_18  CL5  C15  C12  C22   180.00   0.0  0
 7FC  CONST_19  CL6  C17  C23  C22   180.00   0.0  0
 7FC  CONST_20  O13  C23  C17  CL6     0.00   0.0  0
 7FC  CONST_21  C14  C16  C07  C09   180.00   0.0  0
 7FC  CONST_22  H7   C09  C18  C10   180.00   0.0  0
 7FC  CONST_23  H1   C10  C18  C20     0.00   0.0  0
 7FC  CONST_24  H9   C12  C22  C21     0.00   0.0  0
 7FC  CONST_25  H6   C08  C16  C07   180.00   0.0  0
 7FC  CONST_26  H5   C07  C16  C08   180.00   0.0  0
 7FC  CONST_27  H8   C11  C15  C12   180.00   0.0  0
 7FC  Var_01    C19  C20  C18  C10   147.02  30.0  2
 7FC  Var_02    C22  C21  C19  C20     0.98  30.0  1
 7FC  Var_03    C22  C23  O13  C20     1.03  30.0  1
 7FC  Var_04    C18  C20  C19  C21  -179.06  30.0  1
 7FC  Var_05    C19  C21  C22  C12   179.48  30.0  1
 7FC  Var_06    C08  C16  C14  O01    -1.58  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
 7FC  plan-1  C10  0.020
 7FC  plan-1  C20  0.020
 7FC  plan-1  C07  0.020
 7FC  plan-1  C08  0.020
 7FC  plan-1  C09  0.020
 7FC  plan-1  C16  0.020
 7FC  plan-1  C18  0.020
 7FC  plan-1  H1   0.020
 7FC  plan-1  H5   0.020
 7FC  plan-1  H6   0.020
 7FC  plan-1  H7   0.020
 7FC  plan-1  C14  0.020
 7FC  plan-2  C15  0.020
 7FC  plan-2  C17  0.020
 7FC  plan-2  C21  0.020
 7FC  plan-2  C22  0.020
 7FC  plan-2  CL6  0.020
 7FC  plan-2  C11  0.020
 7FC  plan-2  C12  0.020
 7FC  plan-2  O13  0.020
 7FC  plan-2  C23  0.020
 7FC  plan-2  H8   0.020
 7FC  plan-2  H9   0.020
 7FC  plan-2  CL5  0.020
 7FC  plan-3  C21  0.020
 7FC  plan-3  C22  0.020
 7FC  plan-3  O02  0.020
 7FC  plan-3  C19  0.020
 7FC  plan-4  O01  0.020
 7FC  plan-4  O03  0.020
 7FC  plan-4  C16  0.020
 7FC  plan-4  C14  0.020

