# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  1 20:16:16 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 3-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)c1ccc(/C=C/c2cccc(c2)C(O)=O)cc1
#
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
 XBS  XBS  '3-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid'  ligand  33  20  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_XBS
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
 XBS  C01  C  CR16  0  -0.278  -4.8160   1.2243   0.0398
 XBS  C02  C  CR6   0  -0.062  -4.4367  -0.1153   0.0133
 XBS  C03  C  CR16  0  -0.335  -3.0857  -0.4489   0.0073
 XBS  C04  C  CR6   0   0.197  -2.0946   0.5311   0.0267
 XBS  C05  C  CR16  0  -0.326  -2.4961   1.8717   0.0543
 XBS  C06  C  CR16  0  -0.216  -3.8375   2.2095   0.0604
 XBS  C07  C  C1    0  -0.305  -0.6956   0.1078   0.0177
 XBS  C08  C  C1    0  -0.305   0.3748   0.9132   0.0227
 XBS  C09  C  CR6   0   0.144   1.7731   0.4904   0.0151
 XBS  C10  C  CR16  0  -0.288   2.7693   1.4707   0.0214
 XBS  C11  C  CR16  0  -0.307   4.1117   1.1273   0.0159
 XBS  C12  C  CR6   0  -0.094   4.5207  -0.2076   0.0039
 XBS  C13  C  CR16  0  -0.298   3.5173  -1.1842  -0.0030
 XBS  C14  C  CR16  0  -0.311   2.1755  -0.8499   0.0024
 XBS  C15  C  C     0   0.537  -5.4290  -1.2200  -0.0085
 XBS  O01  O  OH1   0  -0.636   6.9509   0.4166   0.0074
 XBS  O02  O  OH1   0  -0.636   6.3562  -1.9199  -0.0089
 XBS  O03  O  OH1   0  -0.593  -6.6821  -0.7902  -0.0054
 XBS  O04  O  O     0  -0.437  -5.1309  -2.3903  -0.0278
 XBS  B01  B  B     0   0.506   6.0407  -0.5957   0.0003
 XBS  H1   H  HCR6  0   0.271  -5.8584   1.5104   0.0454
 XBS  H2   H  HCR6  0   0.263  -2.7948  -1.4919  -0.0138
 XBS  H3   H  HCR6  0   0.266  -1.7585   2.6633   0.0719
 XBS  H4   H  HCR6  0   0.269  -4.1269   3.2516   0.0826
 XBS  H5   H  H     0   0.257  -0.5538  -0.9682   0.0053
 XBS  H6   H  H     0   0.255   0.2324   1.9894   0.0323
 XBS  H7   H  HCR6  0   0.251   2.4852   2.5165   0.0312
 XBS  H8   H  HCR6  0   0.252   4.8486   1.9206   0.0213
 XBS  H9   H  HCR6  0   0.252   3.7852  -2.2335  -0.0127
 XBS  H10  H  HCR6  0   0.253   1.4386  -1.6427  -0.0033
 XBS  H11  H  HOH1  0   0.484   7.8757   0.1513   0.0062
 XBS  H12  H  HOH1  0   0.484   7.2960  -2.1270  -0.0087
 XBS  H13  H  HOH1  0   0.488  -7.2912  -1.5434  -0.0219

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
 XBS  O04  C15  double    1.208  0.020  1.208
 XBS  C15  O03  single    1.325  0.020  1.325
 XBS  C15  C02  single    1.485  0.020  1.485
 XBS  C01  C02  aromatic  1.392  0.020  1.392
 XBS  C01  C06  aromatic  1.389  0.020  1.389
 XBS  C02  C03  aromatic  1.392  0.020  1.392
 XBS  C06  C05  aromatic  1.383  0.020  1.383
 XBS  C03  C04  aromatic  1.394  0.020  1.394
 XBS  C05  C04  aromatic  1.400  0.020  1.400
 XBS  C04  C07  single    1.462  0.020  1.462
 XBS  C07  C08  double    1.340  0.020  1.340
 XBS  C08  C09  single    1.461  0.020  1.461
 XBS  C09  C10  aromatic  1.398  0.020  1.398
 XBS  C09  C14  aromatic  1.399  0.020  1.399
 XBS  C10  C11  aromatic  1.386  0.020  1.386
 XBS  C14  C13  aromatic  1.383  0.020  1.383
 XBS  C11  C12  aromatic  1.396  0.020  1.396
 XBS  C13  C12  aromatic  1.400  0.020  1.400
 XBS  C12  B01  single    1.569  0.020  1.569
 XBS  B01  O01  single    1.361  0.020  1.361
 XBS  B01  O02  single    1.361  0.020  1.361
 XBS  C01  H1   single    0.930  0.020  1.080
 XBS  C03  H2   single    0.930  0.020  1.080
 XBS  C05  H3   single    0.930  0.020  1.080
 XBS  C06  H4   single    0.930  0.020  1.080
 XBS  C07  H5   single    0.930  0.020  1.080
 XBS  C08  H6   single    0.930  0.020  1.080
 XBS  C10  H7   single    0.930  0.020  1.080
 XBS  C11  H8   single    0.930  0.020  1.080
 XBS  C13  H9   single    0.930  0.020  1.080
 XBS  C14  H10  single    0.930  0.020  1.080
 XBS  O01  H11  single    0.850  0.020  0.980
 XBS  O02  H12  single    0.850  0.020  0.980
 XBS  O03  H13  single    0.850  0.020  0.980

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
 XBS  H1   C01  C06  119.45  3.000
 XBS  H1   C01  C02  121.15  3.000
 XBS  C06  C01  C02  119.40  3.000
 XBS  C15  C02  C03  118.05  3.000
 XBS  C03  C02  C01  119.68  3.000
 XBS  C15  C02  C01  122.27  3.000
 XBS  H2   C03  C04  119.10  3.000
 XBS  H2   C03  C02  119.45  3.000
 XBS  C04  C03  C02  121.44  3.000
 XBS  C07  C04  C05  123.51  3.000
 XBS  C07  C04  C03  118.48  3.000
 XBS  C05  C04  C03  118.02  3.000
 XBS  H3   C05  C06  118.84  3.000
 XBS  H3   C05  C04  120.36  3.000
 XBS  C06  C05  C04  120.80  3.000
 XBS  H4   C06  C05  119.65  3.000
 XBS  H4   C06  C01  119.69  3.000
 XBS  C05  C06  C01  120.67  3.000
 XBS  H5   C07  C08  119.45  3.000
 XBS  H5   C07  C04  114.35  3.000
 XBS  C08  C07  C04  126.20  3.000
 XBS  H6   C08  C09  114.36  3.000
 XBS  H6   C08  C07  119.42  3.000
 XBS  C09  C08  C07  126.22  3.000
 XBS  C14  C09  C10  117.83  3.000
 XBS  C14  C09  C08  123.54  3.000
 XBS  C10  C09  C08  118.64  3.000
 XBS  H7   C10  C11  119.55  3.000
 XBS  H7   C10  C09  119.34  3.000
 XBS  C11  C10  C09  121.11  3.000
 XBS  H8   C11  C12  120.07  3.000
 XBS  H8   C11  C10  118.54  3.000
 XBS  C12  C11  C10  121.39  3.000
 XBS  B01  C12  C13  121.46  3.000
 XBS  B01  C12  C11  121.36  3.000
 XBS  C13  C12  C11  117.19  3.000
 XBS  H9   C13  C14  118.32  3.000
 XBS  H9   C13  C12  119.90  3.000
 XBS  C14  C13  C12  121.78  3.000
 XBS  H10  C14  C13  118.92  3.000
 XBS  H10  C14  C09  120.38  3.000
 XBS  C13  C14  C09  120.70  3.000
 XBS  O04  C15  O03  123.22  3.000
 XBS  O03  C15  C02  112.99  3.000
 XBS  O04  C15  C02  123.79  3.000
 XBS  H11  O01  B01  115.95  3.000
 XBS  H12  O02  B01  115.83  3.000
 XBS  H13  O03  C15  110.02  3.000
 XBS  O02  B01  O01  124.64  3.000
 XBS  O02  B01  C12  117.72  3.000
 XBS  O01  B01  C12  117.64  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
 XBS  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 XBS  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 XBS  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 XBS  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 XBS  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 XBS  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 XBS  CONST_07  C12  C11  C10  C09     0.00   0.0  0
 XBS  CONST_08  C12  C13  C14  C09     0.00   0.0  0
 XBS  CONST_09  C13  C14  C09  C10     0.00   0.0  0
 XBS  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 XBS  CONST_11  C14  C09  C10  C11     0.00   0.0  0
 XBS  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 XBS  CONST_13  C07  C04  C03  C02   180.00   0.0  0
 XBS  CONST_14  C15  C02  C03  C04   180.00   0.0  0
 XBS  CONST_15  C15  C02  C01  C06   180.00   0.0  0
 XBS  CONST_16  C07  C04  C05  C06   180.00   0.0  0
 XBS  CONST_17  C11  C10  C09  C08   180.00   0.0  0
 XBS  CONST_18  C13  C14  C09  C08   180.00   0.0  0
 XBS  CONST_19  B01  C12  C11  C10   180.00   0.0  0
 XBS  CONST_20  B01  C12  C13  C14   180.00   0.0  0
 XBS  CONST_21  H2   C03  C02  C01   180.00   0.0  0
 XBS  CONST_22  H3   C05  C06  C01   180.00   0.0  0
 XBS  CONST_23  H4   C06  C01  C02   180.00   0.0  0
 XBS  CONST_24  H1   C01  C02  C03   180.00   0.0  0
 XBS  CONST_25  H8   C11  C10  C09   180.00   0.0  0
 XBS  CONST_26  H9   C13  C14  C09   180.00   0.0  0
 XBS  CONST_27  H10  C14  C09  C10   180.00   0.0  0
 XBS  CONST_28  H7   C10  C11  C12   180.00   0.0  0
 XBS  CONST_29  H13  O03  C15  C02   180.00   0.0  0
 XBS  Var_01    C09  C08  C07  C04   179.93   0.0  2
 XBS  Var_02    O04  C15  C02  C01  -179.78  30.0  3
 XBS  Var_03    C08  C07  C04  C03   179.42  30.0  2
 XBS  Var_04    C10  C09  C08  C07   179.98  30.0  2
 XBS  Var_05    O01  B01  C12  C11    -0.09  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
 XBS  plan-1  C01  0.020
 XBS  plan-1  C02  0.020
 XBS  plan-1  C03  0.020
 XBS  plan-1  C04  0.020
 XBS  plan-1  C05  0.020
 XBS  plan-1  C06  0.020
 XBS  plan-1  C07  0.020
 XBS  plan-1  C15  0.020
 XBS  plan-1  H1   0.020
 XBS  plan-1  H2   0.020
 XBS  plan-1  H3   0.020
 XBS  plan-1  H4   0.020
 XBS  plan-2  C08  0.020
 XBS  plan-2  C09  0.020
 XBS  plan-2  C10  0.020
 XBS  plan-2  C11  0.020
 XBS  plan-2  C12  0.020
 XBS  plan-2  C13  0.020
 XBS  plan-2  C14  0.020
 XBS  plan-2  B01  0.020
 XBS  plan-2  H7   0.020
 XBS  plan-2  H8   0.020
 XBS  plan-2  H9   0.020
 XBS  plan-2  H10  0.020
 XBS  plan-3  C02  0.020
 XBS  plan-3  C15  0.020
 XBS  plan-3  O03  0.020
 XBS  plan-3  O04  0.020
 XBS  plan-3  H13  0.020
 XBS  plan-4  C04  0.020
 XBS  plan-4  C07  0.020
 XBS  plan-4  C08  0.020
 XBS  plan-4  C09  0.020
 XBS  plan-4  H5   0.020
 XBS  plan-4  H6   0.020

