# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 00:21:46 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)c1cccc(/C=C/C(O)=O)c1
#
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
 KRT  KRT  '(~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid'  ligand  23  14  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_KRT
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
 KRT  O01  O  O     0  -0.451  -3.9853  -1.7560   0.0196
 KRT  C02  C  C     0   0.535  -3.9469  -0.5465   0.0281
 KRT  O03  O  OH1   0  -0.604  -5.0386   0.2136   0.0438
 KRT  C04  C  C1    0  -0.422  -2.7234   0.2686   0.0238
 KRT  C05  C  C1    0  -0.213  -1.5186  -0.3136   0.0155
 KRT  C06  C  CR6   0   0.175  -0.2240   0.3574   0.0118
 KRT  C07  C  CR16  0  -0.330  -0.0866   1.7492   0.0144
 KRT  C08  C  CR16  0  -0.209   1.1707   2.3247   0.0098
 KRT  C09  C  CR16  0  -0.322   2.3076   1.5241   0.0019
 KRT  C10  C  CR6   0  -0.063   2.2092   0.1317  -0.0009
 KRT  B12  B  B     0   0.513   3.4908  -0.7777  -0.0126
 KRT  O13  O  OH1   0  -0.634   4.7013  -0.1584  -0.0339
 KRT  O14  O  OH1   0  -0.634   3.3050  -2.1248  -0.0026
 KRT  C11  C  CR16  0  -0.381   0.9307  -0.4268   0.0048
 KRT  H1   H  HOH1  0   0.481  -5.8295  -0.3456   0.0466
 KRT  H2   H  H     0   0.281  -2.8421   1.3452   0.0288
 KRT  H3   H  H     0   0.269  -1.4759  -1.3988   0.0120
 KRT  H4   H  HCR6  0   0.261  -0.9597   2.3887   0.0196
 KRT  H5   H  HCR6  0   0.262   1.2675   3.4026   0.0120
 KRT  H6   H  HCR6  0   0.259   3.2805   1.9986  -0.0021
 KRT  H7   H  HOH1  0   0.485   5.4703  -0.7369  -0.0408
 KRT  H8   H  HOH1  0   0.485   4.1041  -2.6608  -0.0147
 KRT  H9   H  HCR6  0   0.257   0.8167  -1.5049   0.0029

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
 KRT  O01  C02  double    1.210  0.020  1.210
 KRT  O03  C02  single    1.330  0.020  1.330
 KRT  C02  C04  single    1.470  0.020  1.470
 KRT  C04  C05  double    1.338  0.020  1.338
 KRT  C05  C06  single    1.458  0.020  1.458
 KRT  C06  C11  aromatic  1.396  0.020  1.396
 KRT  C06  C07  aromatic  1.399  0.020  1.399
 KRT  C11  C10  aromatic  1.395  0.020  1.395
 KRT  C07  C08  aromatic  1.383  0.020  1.383
 KRT  O14  B12  single    1.360  0.020  1.360
 KRT  C10  B12  single    1.571  0.020  1.571
 KRT  C10  C09  aromatic  1.396  0.020  1.396
 KRT  C08  C09  aromatic  1.391  0.020  1.391
 KRT  B12  O13  single    1.360  0.020  1.360
 KRT  O03  H1   single    0.850  0.020  0.980
 KRT  C04  H2   single    0.930  0.020  1.080
 KRT  C05  H3   single    0.930  0.020  1.080
 KRT  C07  H4   single    0.930  0.020  1.080
 KRT  C08  H5   single    0.930  0.020  1.080
 KRT  C09  H6   single    0.930  0.020  1.080
 KRT  O13  H7   single    0.850  0.020  0.980
 KRT  O14  H8   single    0.850  0.020  0.980
 KRT  C11  H9   single    0.930  0.020  1.080

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
 KRT  C04  C02  O03  111.48  3.000
 KRT  C04  C02  O01  125.49  3.000
 KRT  O03  C02  O01  123.03  3.000
 KRT  H1   O03  C02  109.89  3.000
 KRT  H2   C04  C05  122.08  3.000
 KRT  H2   C04  C02  117.38  3.000
 KRT  C05  C04  C02  120.53  3.000
 KRT  H3   C05  C06  115.14  3.000
 KRT  H3   C05  C04  118.05  3.000
 KRT  C06  C05  C04  126.81  3.000
 KRT  C11  C06  C07  118.54  3.000
 KRT  C07  C06  C05  123.04  3.000
 KRT  C11  C06  C05  118.42  3.000
 KRT  H4   C07  C08  119.19  3.000
 KRT  H4   C07  C06  120.58  3.000
 KRT  C08  C07  C06  120.23  3.000
 KRT  H5   C08  C09  120.02  3.000
 KRT  H5   C08  C07  119.73  3.000
 KRT  C09  C08  C07  120.25  3.000
 KRT  H6   C09  C10  120.03  3.000
 KRT  H6   C09  C08  118.85  3.000
 KRT  C10  C09  C08  121.11  3.000
 KRT  C11  C10  B12  121.05  3.000
 KRT  B12  C10  C09  121.32  3.000
 KRT  C11  C10  C09  117.63  3.000
 KRT  O14  B12  O13  124.95  3.000
 KRT  O13  B12  C10  117.55  3.000
 KRT  O14  B12  C10  117.50  3.000
 KRT  H7   O13  B12  115.96  3.000
 KRT  H8   O14  B12  115.99  3.000
 KRT  H9   C11  C10  119.63  3.000
 KRT  H9   C11  C06  118.15  3.000
 KRT  C10  C11  C06  122.22  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
 KRT  CONST_01  C09  C10  C11  C06     0.00   0.0  0
 KRT  CONST_02  C09  C08  C07  C06     0.00   0.0  0
 KRT  CONST_03  C10  C11  C06  C07     0.00   0.0  0
 KRT  CONST_04  C10  C09  C08  C07     0.00   0.0  0
 KRT  CONST_05  C11  C06  C07  C08     0.00   0.0  0
 KRT  CONST_06  C11  C10  C09  C08     0.00   0.0  0
 KRT  CONST_07  C10  C11  C06  C05   180.00   0.0  0
 KRT  CONST_08  C08  C07  C06  C05   180.00   0.0  0
 KRT  CONST_09  B12  C10  C11  C06   180.00   0.0  0
 KRT  CONST_10  B12  C10  C09  C08   180.00   0.0  0
 KRT  CONST_11  H5   C08  C07  C06   180.00   0.0  0
 KRT  CONST_12  H9   C11  C06  C07   180.00   0.0  0
 KRT  CONST_13  H6   C09  C08  C07   180.00   0.0  0
 KRT  CONST_14  H4   C07  C08  C09   180.00   0.0  0
 KRT  CONST_15  H1   O03  C02  O01     0.00   0.0  0
 KRT  Var_01    C11  C06  C05  C04   179.91  30.0  2
 KRT  Var_02    O14  B12  C10  C09   179.43  30.0  2
 KRT  Var_03    C06  C05  C04  C02  -179.93   0.0  2
 KRT  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
 KRT  plan-1  C05  0.020
 KRT  plan-1  C06  0.020
 KRT  plan-1  C07  0.020
 KRT  plan-1  C08  0.020
 KRT  plan-1  C09  0.020
 KRT  plan-1  C10  0.020
 KRT  plan-1  B12  0.020
 KRT  plan-1  C11  0.020
 KRT  plan-1  H4   0.020
 KRT  plan-1  H5   0.020
 KRT  plan-1  H6   0.020
 KRT  plan-1  H9   0.020
 KRT  plan-2  O01  0.020
 KRT  plan-2  C02  0.020
 KRT  plan-2  O03  0.020
 KRT  plan-2  C04  0.020
 KRT  plan-2  H1   0.020
 KRT  plan-3  C02  0.020
 KRT  plan-3  C04  0.020
 KRT  plan-3  C05  0.020
 KRT  plan-3  C06  0.020
 KRT  plan-3  H2   0.020
 KRT  plan-3  H3   0.020

