# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 20:55:03 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)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
 6YV  6YV  '(~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid'  ligand  22  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6YV
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
 6YV  C10  C  C1     0  -0.327   2.8443  -0.4740   0.0947
 6YV  O01  O  O      0  -0.602  -3.4205   1.1305  -0.6279
 6YV  C02  C  C      0   0.400  -3.3893   0.0038  -0.0932
 6YV  O03  O  OC    -1  -0.618  -4.3702  -0.6644   0.2960
 6YV  C04  C  C1     0  -0.429  -2.0396  -0.6441   0.1138
 6YV  C05  C  C1     0  -0.257  -0.8890  -0.0680  -0.2413
 6YV  C06  C  C      0   0.057   0.4473  -0.6626  -0.0995
 6YV  C07  C  C1     0  -0.289   0.5956  -2.0535  -0.1135
 6YV  C08  C  C1     0  -0.260   1.8419  -2.6465  -0.0029
 6YV  C09  C  C1     0  -0.246   2.9773  -1.8544   0.1035
 6YV  C11  C  C      0  -0.119   1.5951   0.1464   0.0041
 6YV  B12  B  B      0   0.503   1.5590   1.7173   0.0902
 6YV  O13  O  OH1    0  -0.622   0.6349   2.3003   0.9002
 6YV  O14  O  OH1    0  -0.625   2.5039   2.3946  -0.6195
 6YV  H1   H  H      0   0.250   3.7375   0.1343   0.1739
 6YV  H3   H  H      0   0.224  -2.0383  -1.6224   0.5874
 6YV  H4   H  H      0   0.237  -0.9418   0.9241  -0.6760
 6YV  H5   H  H      0   0.248  -0.2774  -2.6820  -0.2360
 6YV  H6   H  H      0   0.257   1.9272  -3.7256  -0.0160
 6YV  H7   H  H      0   0.253   3.9572  -2.3076   0.1824
 6YV  H8   H  HOH1   0   0.483   0.6566   3.2623   0.9381
 6YV  H9   H  HOH1   0   0.484   2.5043   3.3510  -0.5086

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
 6YV  C09  C08  aromatic  1.389  0.020  1.389
 6YV  C09  C10  aromatic  1.387  0.020  1.387
 6YV  C08  C07  aromatic  1.385  0.020  1.385
 6YV  C10  C11  aromatic  1.398  0.020  1.398
 6YV  C07  C06  aromatic  1.399  0.020  1.399
 6YV  C11  C06  aromatic  1.408  0.020  1.408
 6YV  C11  B12  single    1.574  0.020  1.574
 6YV  C06  C05  single    1.469  0.020  1.469
 6YV  O13  B12  single    1.360  0.020  1.360
 6YV  B12  O14  single    1.362  0.020  1.362
 6YV  C05  C04  double    1.335  0.020  1.335
 6YV  C04  C02  single    1.511  0.020  1.511
 6YV  C02  O01  deloc     1.248  0.020  1.248
 6YV  C02  O03  deloc     1.249  0.020  1.249
 6YV  C10  H1   single    0.930  0.020  1.080
 6YV  C04  H3   single    0.930  0.020  1.080
 6YV  C05  H4   single    0.930  0.020  1.080
 6YV  C07  H5   single    0.930  0.020  1.080
 6YV  C08  H6   single    0.930  0.020  1.080
 6YV  C09  H7   single    0.930  0.020  1.080
 6YV  O13  H8   single    0.850  0.020  0.980
 6YV  O14  H9   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
 6YV  H1   C10  C11  119.49  3.000
 6YV  H1   C10  C09  118.64  3.000
 6YV  C11  C10  C09  121.86  3.000
 6YV  C04  C02  O03  115.42  3.000
 6YV  O03  C02  O01  126.66  3.000
 6YV  C04  C02  O01  117.92  3.000
 6YV  H3   C04  C05  120.22  3.000
 6YV  H3   C04  C02  116.52  3.000
 6YV  C05  C04  C02  123.25  3.000
 6YV  H4   C05  C06  116.95  3.000
 6YV  H4   C05  C04  117.35  3.000
 6YV  C06  C05  C04  125.70  3.000
 6YV  C11  C06  C07  119.05  3.000
 6YV  C11  C06  C05  121.06  3.000
 6YV  C07  C06  C05  119.86  3.000
 6YV  H5   C07  C08  119.09  3.000
 6YV  H5   C07  C06  119.53  3.000
 6YV  C08  C07  C06  121.36  3.000
 6YV  H6   C08  C09  120.34  3.000
 6YV  H6   C08  C07  119.79  3.000
 6YV  C09  C08  C07  119.86  3.000
 6YV  H7   C09  C08  120.46  3.000
 6YV  H7   C09  C10  120.27  3.000
 6YV  C08  C09  C10  119.27  3.000
 6YV  B12  C11  C06  123.97  3.000
 6YV  B12  C11  C10  117.39  3.000
 6YV  C06  C11  C10  118.58  3.000
 6YV  O14  B12  O13  124.64  3.000
 6YV  O14  B12  C11  116.87  3.000
 6YV  O13  B12  C11  118.43  3.000
 6YV  H8   O13  B12  115.87  3.000
 6YV  H9   O14  B12  115.73  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
 6YV  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 6YV  CONST_02  C07  C06  C11  C10     0.00   0.0  0
 6YV  CONST_03  C09  C08  C07  C06     0.00   0.0  0
 6YV  CONST_04  C09  C10  C11  C06     0.00   0.0  0
 6YV  CONST_05  C11  C10  C09  C08     0.00   0.0  0
 6YV  CONST_06  C11  C06  C07  C08     0.00   0.0  0
 6YV  CONST_07  C05  C06  C11  C10   180.00   0.0  0
 6YV  CONST_08  C08  C07  C06  C05   180.00   0.0  0
 6YV  CONST_09  B12  C11  C06  C07   180.00   0.0  0
 6YV  CONST_10  B12  C11  C10  C09   180.00   0.0  0
 6YV  CONST_11  H6   C08  C09  C10   180.00   0.0  0
 6YV  CONST_12  H1   C10  C11  C06   180.00   0.0  0
 6YV  CONST_13  H7   C09  C08  C07   180.00   0.0  0
 6YV  CONST_14  H5   C07  C08  C09   180.00   0.0  0
 6YV  Var_01    O13  B12  C11  C10  -133.74  30.0  2
 6YV  Var_02    C07  C06  C05  C04    27.35  30.0  2
 6YV  Var_03    C06  C05  C04  C02  -178.22   0.0  2
 6YV  Var_04    C05  C04  C02  O01     0.29  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
 6YV  plan-1  C10  0.020
 6YV  plan-1  C05  0.020
 6YV  plan-1  C06  0.020
 6YV  plan-1  C07  0.020
 6YV  plan-1  C08  0.020
 6YV  plan-1  C09  0.020
 6YV  plan-1  C11  0.020
 6YV  plan-1  B12  0.020
 6YV  plan-1  H1   0.020
 6YV  plan-1  H5   0.020
 6YV  plan-1  H6   0.020
 6YV  plan-1  H7   0.020
 6YV  plan-2  O01  0.020
 6YV  plan-2  C02  0.020
 6YV  plan-2  O03  0.020
 6YV  plan-2  C04  0.020
 6YV  plan-3  C02  0.020
 6YV  plan-3  C04  0.020
 6YV  plan-3  C05  0.020
 6YV  plan-3  C06  0.020
 6YV  plan-3  H3   0.020
 6YV  plan-3  H4   0.020

