# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 09:32:18 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: (2E,2'E)-3,3'-(1,2-phenylene)di(prop-2-enoic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)/C=C/c1ccccc1/C=C/C(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
 BG9  BG9  '(2E,2'E)-3,3'-(1,2-phenylene)di(prop-2-enoic acid)'  ligand  24  16  .  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_BG9
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
 BG9  C1   C  CR16   0  -0.252   0.6896   3.5536   0.0504
 BG9  C2   C  CR16   0  -0.311   1.3729   2.3534   0.1150
 BG9  C3   C  CR6    0   0.096   0.7025   1.1265   0.1772
 BG9  C4   C  CR6    0   0.095  -0.7089   1.1258   0.1873
 BG9  C5   C  CR16   0  -0.310  -1.3816   2.3519   0.1344
 BG9  C6   C  CR16   0  -0.252  -0.7007   3.5528   0.0599
 BG9  C7   C  C1     0  -0.271  -1.4747  -0.1249   0.2425
 BG9  C8   C  C1     0  -0.424  -2.7072  -0.3022  -0.2392
 BG9  C9   C  C      0   0.404  -3.4613  -1.6073  -0.1237
 BG9  C10  C  C1     0  -0.271   1.4692  -0.1240   0.2207
 BG9  C11  C  C1     0  -0.424   2.6993  -0.2989  -0.2679
 BG9  C12  C  C      0   0.403   3.4528  -1.6056  -0.1670
 BG9  O1   O  O      0  -0.601  -2.8972  -2.5577   0.4546
 BG9  O2   O  O      0  -0.601   2.8970  -2.5567   0.4182
 BG9  H1   H  HCR6   0   0.256   1.2379   4.4859   0.0100
 BG9  H2   H  HCR6   0   0.250   2.4551   2.3669   0.1362
 BG9  H3   H  HCR6   0   0.250  -2.4634   2.3635   0.1711
 BG9  H4   H  HCR6   0   0.256  -1.2505   4.4845   0.0273
 BG9  H5   H  H      0   0.243  -1.0027  -0.9808   0.7119
 BG9  H6   H  H      0   0.226  -3.2159   0.5077  -0.7545
 BG9  H9   H  H      0   0.243   0.9991  -0.9832   0.6859
 BG9  H10  H  H      0   0.226   3.2068   0.5134  -0.7805
 BG9  O3   O  OC    -1  -0.617  -4.6039  -1.6114  -0.6276
 BG9  O4   O  OC    -1  -0.616   4.5871  -1.6099  -0.6893

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
 BG9  O2   C12  deloc     1.247  0.020  1.247
 BG9  C12  C11  single    1.512  0.020  1.512
 BG9  C11  C10  double    1.335  0.020  1.335
 BG9  C10  C3   single    1.467  0.020  1.467
 BG9  O1   C9   deloc     1.247  0.020  1.247
 BG9  C3   C2   aromatic  1.400  0.020  1.400
 BG9  C3   C4   aromatic  1.411  0.020  1.411
 BG9  C2   C1   aromatic  1.383  0.020  1.383
 BG9  C9   C8   single    1.512  0.020  1.512
 BG9  C7   C8   double    1.335  0.020  1.335
 BG9  C7   C4   single    1.468  0.020  1.468
 BG9  C4   C5   aromatic  1.399  0.020  1.399
 BG9  C1   C6   aromatic  1.390  0.020  1.390
 BG9  C5   C6   aromatic  1.383  0.020  1.383
 BG9  C1   H1   single    0.930  0.020  1.080
 BG9  C2   H2   single    0.930  0.020  1.080
 BG9  C5   H3   single    0.930  0.020  1.080
 BG9  C6   H4   single    0.930  0.020  1.080
 BG9  C7   H5   single    0.930  0.020  1.080
 BG9  C8   H6   single    0.930  0.020  1.080
 BG9  C10  H9   single    0.930  0.020  1.080
 BG9  C11  H10  single    0.930  0.020  1.080
 BG9  C9   O3   deloc     1.249  0.020  1.249
 BG9  C12  O4   deloc     1.249  0.020  1.249

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
 BG9  H1   C1   C6   120.49  3.000
 BG9  H1   C1   C2   119.94  3.000
 BG9  C6   C1   C2   119.57  3.000
 BG9  H2   C2   C3   119.27  3.000
 BG9  H2   C2   C1   118.96  3.000
 BG9  C3   C2   C1   121.76  3.000
 BG9  C10  C3   C4   121.45  3.000
 BG9  C4   C3   C2   118.67  3.000
 BG9  C10  C3   C2   119.88  3.000
 BG9  C7   C4   C5   119.82  3.000
 BG9  C5   C4   C3   118.69  3.000
 BG9  C7   C4   C3   121.50  3.000
 BG9  H3   C5   C6   118.99  3.000
 BG9  H3   C5   C4   119.24  3.000
 BG9  C6   C5   C4   121.75  3.000
 BG9  H4   C6   C5   119.95  3.000
 BG9  H4   C6   C1   120.49  3.000
 BG9  C5   C6   C1   119.56  3.000
 BG9  H5   C7   C8   116.95  3.000
 BG9  H5   C7   C4   117.51  3.000
 BG9  C8   C7   C4   125.54  3.000
 BG9  H6   C8   C9   116.50  3.000
 BG9  H6   C8   C7   120.29  3.000
 BG9  C9   C8   C7   123.20  3.000
 BG9  O3   C9   O1   126.76  3.000
 BG9  O3   C9   C8   115.36  3.000
 BG9  O1   C9   C8   117.88  3.000
 BG9  H9   C10  C11  116.91  3.000
 BG9  H9   C10  C3   117.48  3.000
 BG9  C11  C10  C3   125.61  3.000
 BG9  H10  C11  C12  116.42  3.000
 BG9  H10  C11  C10  120.34  3.000
 BG9  C12  C11  C10  123.24  3.000
 BG9  O4   C12  O2   126.75  3.000
 BG9  O4   C12  C11  115.33  3.000
 BG9  O2   C12  C11  117.92  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
 BG9  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 BG9  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 BG9  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 BG9  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 BG9  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 BG9  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 BG9  CONST_07  C10  C3   C2   C1    180.00   0.0  0
 BG9  CONST_08  C7   C4   C3   C2    180.00   0.0  0
 BG9  CONST_09  C10  C3   C4   C5    180.00   0.0  0
 BG9  CONST_10  C7   C4   C5   C6    180.00   0.0  0
 BG9  CONST_11  H3   C5   C6   C1    180.00   0.0  0
 BG9  CONST_12  H4   C6   C1   C2    180.00   0.0  0
 BG9  CONST_13  H1   C1   C2   C3    180.00   0.0  0
 BG9  CONST_14  H2   C2   C3   C4    180.00   0.0  0
 BG9  Var_01    C11  C10  C3   C2    -26.17  30.0  2
 BG9  Var_02    C8   C7   C4   C3   -152.77  30.0  2
 BG9  Var_03    C12  C11  C10  C3    178.62   0.0  2
 BG9  Var_04    C9   C8   C7   C4   -178.46   0.0  2
 BG9  Var_05    O1   C9   C8   C7      0.19  30.0  2
 BG9  Var_06    O2   C12  C11  C10    -0.95  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
 BG9  plan-1  C1   0.020
 BG9  plan-1  C2   0.020
 BG9  plan-1  C3   0.020
 BG9  plan-1  C4   0.020
 BG9  plan-1  C5   0.020
 BG9  plan-1  C6   0.020
 BG9  plan-1  C7   0.020
 BG9  plan-1  C10  0.020
 BG9  plan-1  H1   0.020
 BG9  plan-1  H2   0.020
 BG9  plan-1  H3   0.020
 BG9  plan-1  H4   0.020
 BG9  plan-2  C8   0.020
 BG9  plan-2  C9   0.020
 BG9  plan-2  O1   0.020
 BG9  plan-2  O3   0.020
 BG9  plan-3  C11  0.020
 BG9  plan-3  C12  0.020
 BG9  plan-3  O2   0.020
 BG9  plan-3  O4   0.020
 BG9  plan-4  C3   0.020
 BG9  plan-4  C10  0.020
 BG9  plan-4  C11  0.020
 BG9  plan-4  C12  0.020
 BG9  plan-4  H9   0.020
 BG9  plan-4  H10  0.020
 BG9  plan-5  C4   0.020
 BG9  plan-5  C7   0.020
 BG9  plan-5  C8   0.020
 BG9  plan-5  C9   0.020
 BG9  plan-5  H5   0.020
 BG9  plan-5  H6   0.020

