# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 08:37:05 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  23  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  CR16  0  -0.327   2.8464  -0.4471   0.0786
 6YV  O01  O  O     0  -0.452  -3.4710   1.1037  -0.6500
 6YV  C02  C  C     0   0.532  -3.3129   0.0290  -0.1169
 6YV  O03  O  OH1   0  -0.604  -4.3199  -0.7028   0.3525
 6YV  C04  C  C1    0  -0.408  -2.0186  -0.6351   0.1000
 6YV  C05  C  C1    0  -0.218  -0.8775  -0.0441  -0.2706
 6YV  C06  C  CR6   0   0.046   0.4565  -0.6346  -0.1330
 6YV  C07  C  CR16  0  -0.278   0.5973  -2.0251  -0.1703
 6YV  C08  C  CR16  0  -0.259   1.8433  -2.6199  -0.0693
 6YV  C09  C  CR16  0  -0.234   2.9760  -1.8281   0.0580
 6YV  C11  C  CR6   0  -0.104   1.6003   0.1775  -0.0101
 6YV  B12  B  B     0   0.512   1.5628   1.7483   0.1054
 6YV  O13  O  OH1   0  -0.623   0.5511   2.3187   0.8112
 6YV  O14  O  OH1   0  -0.625   2.5838   2.4284  -0.4824
 6YV  H1   H  HCR6  0   0.257   3.7399   0.1566   0.1776
 6YV  H2   H  HOH1  0   0.481  -5.1593  -0.2438   0.2022
 6YV  H3   H  H     0   0.279  -2.0290  -1.6043   0.5841
 6YV  H4   H  H     0   0.270  -0.9374   0.9428  -0.7138
 6YV  H5   H  HCR6  0   0.258  -0.2752  -2.6508  -0.3081
 6YV  H6   H  HCR6  0   0.264   1.9300  -3.6981  -0.1033
 6YV  H7   H  HCR6  0   0.260   3.9552  -2.2830   0.1329
 6YV  H8   H  HOH1  0   0.486   0.5633   3.2801   0.8662
 6YV  H9   H  HOH1  0   0.486   2.5806   3.3826  -0.3543

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  1.388  0.020  1.388
 6YV  C09  C10  aromatic  1.387  0.020  1.387
 6YV  C08  C07  aromatic  1.384  0.020  1.384
 6YV  C10  C11  aromatic  1.397  0.020  1.397
 6YV  C07  C06  aromatic  1.398  0.020  1.398
 6YV  C11  C06  aromatic  1.408  0.020  1.408
 6YV  C11  B12  single    1.576  0.020  1.576
 6YV  C06  C05  single    1.465  0.020  1.465
 6YV  O13  B12  single    1.359  0.020  1.359
 6YV  B12  O14  single    1.360  0.020  1.360
 6YV  C05  C04  double    1.337  0.020  1.337
 6YV  C04  C02  single    1.471  0.020  1.471
 6YV  C02  O01  double    1.210  0.020  1.210
 6YV  C02  O03  single    1.330  0.020  1.330
 6YV  C10  H1   single    0.930  0.020  1.080
 6YV  O03  H2   single    0.850  0.020  0.980
 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  119.51  3.000
 6YV  H1   C10  C09  118.64  3.000
 6YV  C11  C10  C09  121.85  3.000
 6YV  C04  C02  O03  111.45  3.000
 6YV  O03  C02  O01  123.03  3.000
 6YV  C04  C02  O01  125.52  3.000
 6YV  H2   O03  C02  109.91  3.000
 6YV  H3   C04  C05  121.83  3.000
 6YV  H3   C04  C02  117.47  3.000
 6YV  C05  C04  C02  120.69  3.000
 6YV  H4   C05  C06  117.12  3.000
 6YV  H4   C05  C04  117.95  3.000
 6YV  C06  C05  C04  124.93  3.000
 6YV  C11  C06  C07  119.61  3.000
 6YV  C11  C06  C05  121.01  3.000
 6YV  C07  C06  C05  119.34  3.000
 6YV  H5   C07  C08  119.10  3.000
 6YV  H5   C07  C06  119.80  3.000
 6YV  C08  C07  C06  121.07  3.000
 6YV  H6   C08  C09  120.39  3.000
 6YV  H6   C08  C07  119.86  3.000
 6YV  C09  C08  C07  119.74  3.000
 6YV  H7   C09  C08  120.33  3.000
 6YV  H7   C09  C10  120.13  3.000
 6YV  C08  C09  C10  119.54  3.000
 6YV  B12  C11  C06  124.20  3.000
 6YV  B12  C11  C10  117.55  3.000
 6YV  C06  C11  C10  118.18  3.000
 6YV  O14  B12  O13  124.99  3.000
 6YV  O14  B12  C11  116.67  3.000
 6YV  O13  B12  C11  118.31  3.000
 6YV  H8   O13  B12  116.05  3.000
 6YV  H9   O14  B12  115.81  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  CONST_15  H2   O03  C02  O01     0.00   0.0  0
 6YV  Var_01    O13  B12  C11  C10  -140.18  30.0  2
 6YV  Var_02    C07  C06  C05  C04    28.72  30.0  3
 6YV  Var_03    C06  C05  C04  C02  -178.23   0.0  2
 6YV  Var_04    C05  C04  C02  O01     1.69  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
 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-2  H2   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

