# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 06:36:32 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 2,4,5,7-tetrakis(bromanyl)-9-[2-carboxy-3,4,5,6-tetrakis(chloranyl)phenyl]-6-oxidanylidene-xanthen-3-olate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C2=C3C=C(Br)C(=O)C(=C3Oc4c(Br)c([O-])c(Br)cc24)Br
#
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
 A0B  A0B  2,4,5,7-tetrakis(bromanyl)-9-[2-carboxy-3,4,5,6-tetrakis(chloranyl)phenyl]-6-oxidanylidene-xanthen-3-olate  ligand  35  33  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_A0B
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
 A0B  O3   O   OC    -1  -0.559   1.6232  -1.2408  -2.9474
 A0B  C4   C   CR16   0  -0.272   0.2537   2.4811   0.0391
 A0B  C5   C   CR6    0  -0.308  -0.4871   3.6135   0.0607
 A0B  O4   O   O      0  -0.559   1.3024   0.9787  -2.8869
 A0B  C6   C   CR6    0   0.449  -1.9472   3.6287   0.0811
 A0B  C7   C   CR6    0  -0.495  -2.5387   2.3123   0.0672
 A0B  C8   C   CR66   0   0.523  -1.7884   1.1680   0.0512
 A0B  C9   C   CR66   0   0.525  -1.7732  -1.1861   0.0201
 A0B  C10  C   CR6    0  -0.495  -2.5080  -2.3400   0.0105
 A0B  C11  C   CR6    0   0.450  -1.8990  -3.6488  -0.0062
 A0B  C12  C   CR6    0  -0.308  -0.4391  -3.6146  -0.0210
 A0B  C13  C   C      0  -0.000   1.8109   0.0141   0.0479
 A0B  C14  C   C      0   0.053   2.5064  -0.0300  -1.1548
 A0B  C15  C   C      0  -0.062   3.8923  -0.0141  -1.1253
 A0B  C    C   CR16   0  -0.267   0.2873  -2.4730  -0.0167
 A0B  O    O   OC    -1  -0.456  -2.6041   4.6674   0.1054
 A0B  C1   C   CR66   0  -0.040  -0.3541  -1.2077   0.0121
 A0B  C16  C   C      0   0.034   4.5881   0.0471   0.0772
 A0B  C17  C   C      0   0.025   3.8860   0.0797   1.2793
 A0B  C18  C   C      0  -0.048   2.4961   0.0607   1.2554
 A0B  C19  C   C      0   0.352   1.7342  -0.1043  -2.4731
 A0B  C2   C   CR6    0   0.227   0.3294   0.0051   0.0316
 A0B  C3   C   CR66   0  -0.025  -0.3710   1.2082   0.0446
 A0B  O1   O   O      0  -0.458  -2.4270  -0.0136   0.0439
 A0B  BR1  BR  BR     0  -0.026  -4.3806  -2.2726   0.0219
 A0B  BR2  BR  BR     0  -0.026  -4.4104   2.2197   0.0739
 A0B  BR3  BR  BR     0  -0.044   0.3489   5.2988   0.0554
 A0B  CL   CL  CL     0  -0.070   1.6128   0.0949   2.7273
 A0B  CL1  CL  CL     0  -0.056   4.7256   0.1453   2.7687
 A0B  CL2  CL  CL     0  -0.055   6.2986   0.0790   0.0894
 A0B  CL3  CL  CL     0  -0.077   4.7625  -0.0586  -2.6097
 A0B  H1   H   HCR6   0   0.284   1.3342   2.5279   0.0173
 A0B  H    H   HCR6   0   0.284   1.3683  -2.5066  -0.0319
 A0B  O2   O   O      0  -0.455  -2.5424  -4.6958  -0.0086
 A0B  BR   BR  BR     0  -0.043   0.4184  -5.2885  -0.0576

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
 A0B  CL2  C16  single    1.711  0.020  1.711
 A0B  CL1  C17  single    1.711  0.020  1.711
 A0B  C16  C17  aromatic  1.393  0.020  1.393
 A0B  C16  C15  aromatic  1.391  0.020  1.391
 A0B  C17  C18  aromatic  1.390  0.020  1.390
 A0B  CL3  C15  single    1.721  0.020  1.721
 A0B  C15  C14  aromatic  1.386  0.020  1.386
 A0B  C18  CL   single    1.717  0.020  1.717
 A0B  C18  C13  aromatic  1.389  0.020  1.389
 A0B  BR   C12  single    1.881  0.020  1.881
 A0B  C14  C13  aromatic  1.390  0.020  1.390
 A0B  C14  C19  single    1.530  0.020  1.530
 A0B  C13  C2   single    1.482  0.020  1.482
 A0B  O4   C19  deloc     1.237  0.020  1.237
 A0B  C    C12  double    1.353  0.020  1.353
 A0B  C    C1   single    1.419  0.020  1.419
 A0B  C12  C11  single    1.460  0.020  1.460
 A0B  C19  O3   deloc     1.237  0.020  1.237
 A0B  C2   C1   double    1.392  0.020  1.392
 A0B  C2   C3   single    1.392  0.020  1.392
 A0B  C1   C9   single    1.419  0.020  1.419
 A0B  C11  O2   double    1.229  0.020  1.229
 A0B  C11  C10  single    1.444  0.020  1.444
 A0B  C4   C3   aromatic  1.418  0.020  1.418
 A0B  C4   C5   aromatic  1.353  0.020  1.353
 A0B  C3   C8   aromatic  1.418  0.020  1.418
 A0B  C9   C10  double    1.368  0.020  1.368
 A0B  C9   O1   single    1.343  0.020  1.343
 A0B  BR3  C5   single    1.881  0.020  1.881
 A0B  C10  BR1  single    1.874  0.020  1.874
 A0B  C5   C6   aromatic  1.460  0.020  1.460
 A0B  C8   O1   single    1.343  0.020  1.343
 A0B  C8   C7   aromatic  1.368  0.020  1.368
 A0B  C6   C7   aromatic  1.443  0.020  1.443
 A0B  C6   O    single    1.229  0.020  1.229
 A0B  C7   BR2  single    1.874  0.020  1.874
 A0B  C4   H1   single    0.930  0.020  1.080
 A0B  C    H    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
 A0B  H1   C4   C3   118.62  3.000
 A0B  H1   C4   C5   120.71  3.000
 A0B  C3   C4   C5   120.67  3.000
 A0B  BR3  C5   C6   115.79  3.000
 A0B  C6   C5   C4   123.79  3.000
 A0B  BR3  C5   C4   120.42  3.000
 A0B  O    C6   C7   123.50  3.000
 A0B  O    C6   C5   122.91  3.000
 A0B  C7   C6   C5   113.59  3.000
 A0B  BR2  C7   C8   120.42  3.000
 A0B  BR2  C7   C6   117.02  3.000
 A0B  C8   C7   C6   122.55  3.000
 A0B  O1   C8   C3   120.01  3.000
 A0B  O1   C8   C7   118.36  3.000
 A0B  C3   C8   C7   121.63  3.000
 A0B  O1   C9   C1   120.01  3.000
 A0B  O1   C9   C10  118.37  3.000
 A0B  C1   C9   C10  121.62  3.000
 A0B  BR1  C10  C11  117.01  3.000
 A0B  BR1  C10  C9   120.42  3.000
 A0B  C11  C10  C9   122.56  3.000
 A0B  O2   C11  C12  122.90  3.000
 A0B  O2   C11  C10  123.48  3.000
 A0B  C12  C11  C10  113.62  3.000
 A0B  BR   C12  C    120.41  3.000
 A0B  C    C12  C11  123.80  3.000
 A0B  BR   C12  C11  115.79  3.000
 A0B  C2   C13  C18  120.19  3.000
 A0B  C2   C13  C14  119.38  3.000
 A0B  C18  C13  C14  120.42  3.000
 A0B  C19  C14  C15  121.57  3.000
 A0B  C19  C14  C13  119.65  3.000
 A0B  C15  C14  C13  118.78  3.000
 A0B  CL3  C15  C16  119.60  3.000
 A0B  CL3  C15  C14  119.13  3.000
 A0B  C16  C15  C14  121.27  3.000
 A0B  H    C    C1   118.67  3.000
 A0B  H    C    C12  120.68  3.000
 A0B  C1   C    C12  120.65  3.000
 A0B  C2   C1   C    123.72  3.000
 A0B  C2   C1   C9   118.53  3.000
 A0B  C    C1   C9   117.75  3.000
 A0B  CL2  C16  C17  119.83  3.000
 A0B  C17  C16  C15  119.69  3.000
 A0B  CL2  C16  C15  120.48  3.000
 A0B  CL1  C17  C18  120.40  3.000
 A0B  C18  C17  C16  119.27  3.000
 A0B  CL1  C17  C16  120.33  3.000
 A0B  CL   C18  C17  119.95  3.000
 A0B  CL   C18  C13  119.48  3.000
 A0B  C17  C18  C13  120.57  3.000
 A0B  C14  C19  O4   114.96  3.000
 A0B  O4   C19  O3   130.16  3.000
 A0B  C14  C19  O3   114.87  3.000
 A0B  C3   C2   C1   120.39  3.000
 A0B  C3   C2   C13  119.85  3.000
 A0B  C1   C2   C13  119.76  3.000
 A0B  C2   C3   C8   118.58  3.000
 A0B  C8   C3   C4   117.76  3.000
 A0B  C2   C3   C4   123.65  3.000
 A0B  C9   O1   C8   122.47  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
 A0B  CONST_01  C7   C8   C3   C4     0.00   0.0  0
 A0B  CONST_02  C7   C6   C5   C4     0.00   0.0  0
 A0B  CONST_03  C8   C3   C4   C5     0.00   0.0  0
 A0B  CONST_04  C8   C7   C6   C5     0.00   0.0  0
 A0B  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 A0B  CONST_06  C3   C8   C7   C6     0.00   0.0  0
 A0B  CONST_07  C16  C17  C18  C13    0.00   0.0  0
 A0B  CONST_08  C16  C15  C14  C13    0.00   0.0  0
 A0B  CONST_09  C17  C16  C15  C14    0.00   0.0  0
 A0B  CONST_10  C17  C18  C13  C14    0.00   0.0  0
 A0B  CONST_11  C18  C17  C16  C15    0.00   0.0  0
 A0B  CONST_12  C18  C13  C14  C15    0.00   0.0  0
 A0B  CONST_13  C2   C13  C14  C15  180.00   0.0  0
 A0B  CONST_14  C2   C13  C18  C17  180.00   0.0  0
 A0B  CONST_15  O    C6   C5   C4   180.00   0.0  0
 A0B  CONST_16  BR2  C7   C6   C5   180.00   0.0  0
 A0B  CONST_17  BR3  C5   C6   C7   180.00   0.0  0
 A0B  CONST_18  O    C6   C7   C8   180.00   0.0  0
 A0B  CONST_19  CL1  C17  C18  C13  180.00   0.0  0
 A0B  CONST_20  CL3  C15  C14  C13  180.00   0.0  0
 A0B  CONST_21  CL2  C16  C15  C14  180.00   0.0  0
 A0B  CONST_22  CL   C18  C13  C14  180.00   0.0  0
 A0B  CONST_23  CL1  C17  C16  C15  180.00   0.0  0
 A0B  CONST_24  CL   C18  C17  C16  180.00   0.0  0
 A0B  CONST_25  C19  C14  C15  C16  180.00   0.0  0
 A0B  CONST_26  CL3  C15  C16  C17  180.00   0.0  0
 A0B  CONST_27  CL2  C16  C17  C18  180.00   0.0  0
 A0B  CONST_28  C19  C14  C13  C18  180.00   0.0  0
 A0B  CONST_29  C2   C13  C14  C19    0.00   0.0  0
 A0B  CONST_30  CL   C18  C13  C2     0.00   0.0  0
 A0B  CONST_31  BR3  C5   C4   C3   180.00   0.0  0
 A0B  CONST_32  BR2  C7   C8   C3   180.00   0.0  0
 A0B  CONST_33  BR2  C7   C8   O1     0.00   0.0  0
 A0B  CONST_34  H1   C4   C5   C6   180.00   0.0  0
 A0B  Var_01    C13  C2   C3   C4     1.65  30.0  1
 A0B  Var_02    C1   C9   O1   C8     0.49  30.0  1
 A0B  Var_03    C3   C8   O1   C9    -0.51  30.0  1
 A0B  Var_04    C15  C14  C19  O3    81.69  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
 A0B  plan-1  C13  0.020
 A0B  plan-1  C14  0.020
 A0B  plan-1  C15  0.020
 A0B  plan-1  C16  0.020
 A0B  plan-1  C17  0.020
 A0B  plan-1  C18  0.020
 A0B  plan-1  C19  0.020
 A0B  plan-1  C2   0.020
 A0B  plan-1  CL   0.020
 A0B  plan-1  CL1  0.020
 A0B  plan-1  CL2  0.020
 A0B  plan-1  CL3  0.020
 A0B  plan-2  C4   0.020
 A0B  plan-2  C5   0.020
 A0B  plan-2  C6   0.020
 A0B  plan-2  C7   0.020
 A0B  plan-2  C8   0.020
 A0B  plan-2  O    0.020
 A0B  plan-2  C2   0.020
 A0B  plan-2  C3   0.020
 A0B  plan-2  O1   0.020
 A0B  plan-2  BR2  0.020
 A0B  plan-2  BR3  0.020
 A0B  plan-2  H1   0.020
 A0B  plan-3  C9   0.020
 A0B  plan-3  C10  0.020
 A0B  plan-3  C11  0.020
 A0B  plan-3  C12  0.020
 A0B  plan-3  C    0.020
 A0B  plan-3  C1   0.020
 A0B  plan-3  C2   0.020
 A0B  plan-3  O1   0.020
 A0B  plan-3  BR1  0.020
 A0B  plan-3  H    0.020
 A0B  plan-3  O2   0.020
 A0B  plan-3  BR   0.020
 A0B  plan-4  O3   0.020
 A0B  plan-4  O4   0.020
 A0B  plan-4  C14  0.020
 A0B  plan-4  C19  0.020

