# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 19:01:56 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: benzene-1,2,3,4,5,6-hexacarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1c(C(O)=O)c(C(O)=O)c(C(O)=O)c(C(O)=O)c1C(O)=O
#
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
 BHC  BHC  'benzene-1,2,3,4,5,6-hexacarboxylic acid'  ligand  24  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BHC
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
 BHC  C1   C  CR6   0  -0.506  -0.0162  -0.0429   1.4193
 BHC  CO1  C  C     0  -0.108  -0.0381  -0.0153   2.9377
 BHC  O11  O  O     0  -1.031   0.4895   0.9669   3.4909
 BHC  O12  O  OC   -1  -0.841  -0.5822  -0.9847   3.5115
 BHC  C2   C  CR6   0  -0.126   1.1976  -0.0288   0.7220
 BHC  CO2  C  C     0   0.229   2.5164  -0.0380   1.4731
 BHC  O21  O  O     0  -0.491   2.6962  -0.9843   2.2679
 BHC  O22  O  OC   -1  -0.661   3.3009   0.9065   1.2502
 BHC  C3   C  CR6   0   0.058   1.1964  -0.0396  -0.6685
 BHC  CO3  C  C     0   0.389   2.5025  -0.0676  -1.4370
 BHC  O31  O  O     0  -0.519   3.2546  -1.0435  -1.2332
 BHC  O32  O  OC   -1  -0.472   2.7104   0.8857  -2.2148
 BHC  C4   C  CR6   0  -0.093  -0.0094  -0.0429  -1.3721
 BHC  CO4  C  C     0   0.395   0.0012  -0.0428  -2.8865
 BHC  O41  O  O     0  -0.265   0.5700  -1.0049  -3.4384
 BHC  O42  O  OC   -1  -0.484  -0.5639   0.9131  -3.4531
 BHC  C5   C  CR6   0   0.077  -1.2199  -0.0506  -0.6828
 BHC  CO5  C  C     0   0.422  -2.5303   0.0053  -1.4366
 BHC  O51  O  O     0  -0.507  -2.8033  -0.9423  -2.1987
 BHC  O52  O  OC   -1  -0.531  -3.2289   1.0185  -1.2331
 BHC  C6   C  CR6   0  -0.130  -1.2252  -0.0548   0.7174
 BHC  CO6  C  C     0   0.331  -2.5444  -0.0776   1.4707
 BHC  O61  O  O     0  -0.465  -3.2944  -1.0495   1.2484
 BHC  O62  O  OC   -1  -0.673  -2.7802   0.8836   2.2233

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
 BHC  C1   CO1  single    1.519  0.020  1.519
 BHC  C1   C2   aromatic  1.400  0.020  1.400
 BHC  C1   C6   aromatic  1.398  0.020  1.398
 BHC  CO1  O11  deloc     1.245  0.020  1.245
 BHC  CO1  O12  deloc     1.251  0.020  1.251
 BHC  C2   CO2  single    1.518  0.020  1.518
 BHC  C2   C3   aromatic  1.391  0.020  1.391
 BHC  CO2  O21  deloc     1.249  0.020  1.249
 BHC  CO2  O22  deloc     1.248  0.020  1.248
 BHC  C3   CO3  single    1.516  0.020  1.516
 BHC  C3   C4   aromatic  1.396  0.020  1.396
 BHC  CO3  O31  deloc     1.249  0.020  1.249
 BHC  CO3  O32  deloc     1.248  0.020  1.248
 BHC  C4   CO4  single    1.514  0.020  1.514
 BHC  C4   C5   aromatic  1.393  0.020  1.393
 BHC  CO4  O41  deloc     1.247  0.020  1.247
 BHC  CO4  O42  deloc     1.247  0.020  1.247
 BHC  C5   CO5  single    1.513  0.020  1.513
 BHC  C5   C6   aromatic  1.400  0.020  1.400
 BHC  CO5  O51  deloc     1.246  0.020  1.246
 BHC  CO5  O52  deloc     1.247  0.020  1.247
 BHC  C6   CO6  single    1.519  0.020  1.519
 BHC  CO6  O61  deloc     1.248  0.020  1.248
 BHC  CO6  O62  deloc     1.243  0.020  1.243

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
 BHC  C6   C1   C2   119.99  3.000
 BHC  C6   C1   CO1  119.32  3.000
 BHC  C2   C1   CO1  120.68  3.000
 BHC  O12  CO1  O11  126.30  3.000
 BHC  O12  CO1  C1   116.79  3.000
 BHC  O11  CO1  C1   116.91  3.000
 BHC  C3   C2   CO2  119.71  3.000
 BHC  C3   C2   C1   119.82  3.000
 BHC  CO2  C2   C1   120.46  3.000
 BHC  O22  CO2  O21  126.64  3.000
 BHC  O22  CO2  C2   116.96  3.000
 BHC  O21  CO2  C2   116.40  3.000
 BHC  C4   C3   CO3  119.26  3.000
 BHC  C4   C3   C2   120.32  3.000
 BHC  CO3  C3   C2   120.42  3.000
 BHC  O32  CO3  O31  126.75  3.000
 BHC  O32  CO3  C3   116.46  3.000
 BHC  O31  CO3  C3   116.79  3.000
 BHC  C5   C4   CO4  120.06  3.000
 BHC  C5   C4   C3   120.08  3.000
 BHC  CO4  C4   C3   119.87  3.000
 BHC  O42  CO4  O41  126.69  3.000
 BHC  O42  CO4  C4   116.84  3.000
 BHC  O41  CO4  C4   116.48  3.000
 BHC  C6   C5   CO5  119.68  3.000
 BHC  C6   C5   C4   119.88  3.000
 BHC  CO5  C5   C4   120.39  3.000
 BHC  O52  CO5  O51  126.49  3.000
 BHC  O52  CO5  C5   115.71  3.000
 BHC  O51  CO5  C5   117.80  3.000
 BHC  CO6  C6   C5   119.94  3.000
 BHC  CO6  C6   C1   120.14  3.000
 BHC  C5   C6   C1   119.92  3.000
 BHC  O62  CO6  O61  126.59  3.000
 BHC  O62  CO6  C6   116.95  3.000
 BHC  O61  CO6  C6   116.44  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
 BHC  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 BHC  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 BHC  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 BHC  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 BHC  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 BHC  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 BHC  CONST_07  CO3  C3   C2   C1    180.00   0.0  0
 BHC  CONST_08  CO5  C5   C6   C1    180.00   0.0  0
 BHC  CONST_09  C3   C2   C1   CO1   180.00   0.0  0
 BHC  CONST_10  C5   C6   C1   CO1   180.00   0.0  0
 BHC  CONST_11  CO6  C6   C1   C2    180.00   0.0  0
 BHC  CONST_12  CO4  C4   C3   C2    180.00   0.0  0
 BHC  CONST_13  C6   C1   C2   CO2   180.00   0.0  0
 BHC  CONST_14  C4   C3   C2   CO2   180.00   0.0  0
 BHC  CONST_15  CO5  C5   C4   C3    180.00   0.0  0
 BHC  CONST_16  C5   C4   C3   CO3   180.00   0.0  0
 BHC  CONST_17  CO6  C6   C5   C4    180.00   0.0  0
 BHC  CONST_18  C6   C5   C4   CO4   180.00   0.0  0
 BHC  Var_01    O21  CO2  C2   C1     56.59  30.0  2
 BHC  Var_02    O61  CO6  C6   C1   -120.44  30.0  2
 BHC  Var_03    C2   C1   CO1  O11    59.86  30.0  2
 BHC  Var_04    O31  CO3  C3   C2     59.92  30.0  2
 BHC  Var_05    O41  CO4  C4   C3     59.74  30.0  2
 BHC  Var_06    O51  CO5  C5   C4     63.20  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
 BHC  plan-1  C1   0.020
 BHC  plan-1  CO1  0.020
 BHC  plan-1  C2   0.020
 BHC  plan-1  CO2  0.020
 BHC  plan-1  C3   0.020
 BHC  plan-1  CO3  0.020
 BHC  plan-1  C4   0.020
 BHC  plan-1  CO4  0.020
 BHC  plan-1  C5   0.020
 BHC  plan-1  CO5  0.020
 BHC  plan-1  C6   0.020
 BHC  plan-1  CO6  0.020
 BHC  plan-2  C1   0.020
 BHC  plan-2  CO1  0.020
 BHC  plan-2  O11  0.020
 BHC  plan-2  O12  0.020
 BHC  plan-3  C2   0.020
 BHC  plan-3  CO2  0.020
 BHC  plan-3  O21  0.020
 BHC  plan-3  O22  0.020
 BHC  plan-4  C3   0.020
 BHC  plan-4  CO3  0.020
 BHC  plan-4  O31  0.020
 BHC  plan-4  O32  0.020
 BHC  plan-5  C4   0.020
 BHC  plan-5  CO4  0.020
 BHC  plan-5  O41  0.020
 BHC  plan-5  O42  0.020
 BHC  plan-6  C5   0.020
 BHC  plan-6  CO5  0.020
 BHC  plan-6  O51  0.020
 BHC  plan-6  O52  0.020
 BHC  plan-7  C6   0.020
 BHC  plan-7  CO6  0.020
 BHC  plan-7  O61  0.020
 BHC  plan-7  O62  0.020

