# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 22:26:01 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: (3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OBc1ccc(/C=C/c2cccc(c2)B(O)O)c(Cl)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
 7UV  7UV  '(3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid'  ligand  33  20  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7UV
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
 7UV  C01   C   CR6   0  -0.073  -4.4670   1.1801   0.0320
 7UV  C02   C   CR16  0  -0.285  -3.3296   1.9864   0.1298
 7UV  C03   C   CR16  0  -0.329  -2.0605   1.4438   0.1305
 7UV  C04   C   CR6   0   0.223  -1.8471   0.0626   0.0301
 7UV  C05   C   CR6   0  -0.097  -2.9975  -0.7360  -0.0639
 7UV  C06   C   CR16  0  -0.258  -4.2722  -0.1977  -0.0644
 7UV  C07   C   C1    0  -0.303  -0.5076  -0.5181   0.0307
 7UV  C08   C   C1    0  -0.290   0.6391   0.1757  -0.0038
 7UV  C09   C   CR6   0   0.205   1.9876  -0.3857   0.0037
 7UV  C10   C   CR16  0  -0.396   3.0725   0.4925  -0.0298
 7UV  C11   C   CR6   0  -0.077   4.3966   0.0505  -0.0208
 7UV  C12   C   CR16  0  -0.337   4.6182  -1.3269   0.0199
 7UV  C13   C   CR16  0  -0.206   3.5556  -2.2220   0.0503
 7UV  C14   C   CR16  0  -0.350   2.2527  -1.7593   0.0436
 7UV  O01   O   OH1   0  -0.631   5.2708   2.4002  -0.1855
 7UV  O02   O   OH1   0  -0.630   6.8916   0.7250   0.0278
 7UV  O04   O   OH1   0  -0.591  -6.9763   1.0552  -0.0897
 7UV  CL01  CL  CL    0  -0.133  -2.8638  -2.4654  -0.1962
 7UV  B01   B   B     0   0.517   5.5815   1.0842  -0.0592
 7UV  B02   B   B     0   0.274  -5.8812   1.8325   0.0315
 7UV  H1    H   HCR6  0   0.258  -3.4407   3.0611   0.2093
 7UV  H2    H   HCR6  0   0.262  -1.2123   2.1092   0.2162
 7UV  H3    H   HCR6  0   0.275  -5.1221  -0.8638  -0.1418
 7UV  H4    H   H     0   0.250  -0.4609  -1.5991   0.0580
 7UV  H5    H   H     0   0.259   0.6102   1.2598  -0.0441
 7UV  H6    H   HCR6  0   0.254   2.8685   1.5566  -0.0619
 7UV  H7    H   HCR6  0   0.240   5.6241  -1.7314   0.0243
 7UV  H8    H   HCR6  0   0.262   3.7455  -3.2870   0.0793
 7UV  H9    H   HCR6  0   0.258   1.4437  -2.4775   0.0678
 7UV  H10   H   HOH1  0   0.486   6.0367   2.9836  -0.2036
 7UV  H11   H   HOH1  0   0.485   7.0522  -0.2162   0.1313
 7UV  H12   H   HOH1  0   0.495  -7.7993   1.5530  -0.0785
 7UV  H13   H   H     0  -0.017  -5.9722   3.0273   0.1363

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
 7UV  O01   B01  single    1.358  0.020  1.358
 7UV  B01   O02  single    1.361  0.020  1.361
 7UV  B01   C11  single    1.573  0.020  1.573
 7UV  C12   C11  aromatic  1.396  0.020  1.396
 7UV  C12   C13  aromatic  1.390  0.020  1.390
 7UV  C11   C10  aromatic  1.396  0.020  1.396
 7UV  C13   C14  aromatic  1.383  0.020  1.383
 7UV  C10   C09  aromatic  1.396  0.020  1.396
 7UV  C14   C09  aromatic  1.399  0.020  1.399
 7UV  C09   C08  single    1.461  0.020  1.461
 7UV  C08   C07  double    1.341  0.020  1.341
 7UV  C07   C04  single    1.460  0.020  1.460
 7UV  C04   C03  aromatic  1.401  0.020  1.401
 7UV  C04   C05  aromatic  1.404  0.020  1.404
 7UV  C03   C02  aromatic  1.380  0.020  1.380
 7UV  CL01  C05  single    1.740  0.020  1.740
 7UV  C05   C06  aromatic  1.384  0.020  1.384
 7UV  C02   C01  aromatic  1.398  0.020  1.398
 7UV  C06   C01  aromatic  1.395  0.020  1.395
 7UV  C01   B02  single    1.557  0.020  1.557
 7UV  B02   O04  single    1.348  0.020  1.348
 7UV  C02   H1   single    0.929  0.020  1.085
 7UV  C03   H2   single    0.929  0.020  1.085
 7UV  C06   H3   single    0.929  0.020  1.085
 7UV  C07   H4   single    0.930  0.020  1.086
 7UV  C08   H5   single    0.930  0.020  1.086
 7UV  C10   H6   single    0.929  0.020  1.085
 7UV  C12   H7   single    0.929  0.020  1.085
 7UV  C13   H8   single    0.929  0.020  1.085
 7UV  C14   H9   single    0.929  0.020  1.085
 7UV  O01   H10  single    0.832  0.020  0.971
 7UV  O02   H11  single    0.832  0.020  0.971
 7UV  O04   H12  single    0.832  0.020  0.971
 7UV  B02   H13  single    1.023  0.020  1.195

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
 7UV  B02   C01  C06  122.72  3.000
 7UV  B02   C01  C02  119.82  3.000
 7UV  C06   C01  C02  117.46  3.000
 7UV  H1    C02  C03  118.97  3.000
 7UV  H1    C02  C01  119.60  3.000
 7UV  C03   C02  C01  121.43  3.000
 7UV  H2    C03  C04  119.51  3.000
 7UV  H2    C03  C02  118.64  3.000
 7UV  C04   C03  C02  121.84  3.000
 7UV  C07   C04  C05  121.72  3.000
 7UV  C05   C04  C03  116.15  3.000
 7UV  C07   C04  C03  122.13  3.000
 7UV  CL01  C05  C06  117.23  3.000
 7UV  C06   C05  C04  122.26  3.000
 7UV  CL01  C05  C04  120.51  3.000
 7UV  H3    C06  C05  118.94  3.000
 7UV  H3    C06  C01  120.20  3.000
 7UV  C05   C06  C01  120.86  3.000
 7UV  H4    C07  C08  118.72  3.000
 7UV  H4    C07  C04  115.90  3.000
 7UV  C08   C07  C04  125.37  3.000
 7UV  H5    C08  C09  114.12  3.000
 7UV  H5    C08  C07  119.67  3.000
 7UV  C09   C08  C07  126.20  3.000
 7UV  C14   C09  C10  118.09  3.000
 7UV  C14   C09  C08  123.52  3.000
 7UV  C10   C09  C08  118.39  3.000
 7UV  H6    C10  C11  119.31  3.000
 7UV  H6    C10  C09  118.16  3.000
 7UV  C11   C10  C09  122.53  3.000
 7UV  B01   C11  C12  121.98  3.000
 7UV  C12   C11  C10  117.60  3.000
 7UV  B01   C11  C10  120.42  3.000
 7UV  H7    C12  C13  117.97  3.000
 7UV  H7    C12  C11  121.04  3.000
 7UV  C13   C12  C11  120.99  3.000
 7UV  H8    C13  C14  119.66  3.000
 7UV  H8    C13  C12  120.02  3.000
 7UV  C14   C13  C12  120.32  3.000
 7UV  H9    C14  C13  118.83  3.000
 7UV  H9    C14  C09  120.70  3.000
 7UV  C13   C14  C09  120.47  3.000
 7UV  H10   O01  B01  114.00  3.000
 7UV  H11   O02  B01  115.24  3.000
 7UV  H12   O04  B02  113.30  3.000
 7UV  O02   B01  O01  118.81  3.000
 7UV  O02   B01  C11  123.37  3.000
 7UV  O01   B01  C11  117.82  3.000
 7UV  H13   B02  O04  121.26  3.000
 7UV  H13   B02  C01  119.00  3.000
 7UV  O04   B02  C01  119.74  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
 7UV  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 7UV  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 7UV  CONST_03  C05   C04  C03  C02     0.00   0.0  0
 7UV  CONST_04  C05   C06  C01  C02     0.00   0.0  0
 7UV  CONST_05  C06   C05  C04  C03     0.00   0.0  0
 7UV  CONST_06  C06   C01  C02  C03     0.00   0.0  0
 7UV  CONST_07  C12   C11  C10  C09     0.00   0.0  0
 7UV  CONST_08  C12   C13  C14  C09     0.00   0.0  0
 7UV  CONST_09  C13   C12  C11  C10     0.00   0.0  0
 7UV  CONST_10  C13   C14  C09  C10     0.00   0.0  0
 7UV  CONST_11  C14   C13  C12  C11     0.00   0.0  0
 7UV  CONST_12  C14   C09  C10  C11     0.00   0.0  0
 7UV  CONST_13  CL01  C05  C06  C01   180.00   0.0  0
 7UV  CONST_14  C07   C04  C03  C02   180.00   0.0  0
 7UV  CONST_15  CL01  C05  C04  C03   180.00   0.0  0
 7UV  CONST_16  B02   C01  C02  C03   180.00   0.0  0
 7UV  CONST_17  B02   C01  C06  C05   180.00   0.0  0
 7UV  CONST_18  C07   C04  C05  C06   180.00   0.0  0
 7UV  CONST_19  C11   C10  C09  C08   180.00   0.0  0
 7UV  CONST_20  C13   C14  C09  C08   180.00   0.0  0
 7UV  CONST_21  B01   C11  C10  C09   180.00   0.0  0
 7UV  CONST_22  B01   C11  C12  C13   180.00   0.0  0
 7UV  CONST_23  H2    C03  C02  C01   180.00   0.0  0
 7UV  CONST_24  H3    C06  C01  C02   180.00   0.0  0
 7UV  CONST_25  H1    C02  C03  C04   180.00   0.0  0
 7UV  CONST_26  H8    C13  C14  C09   180.00   0.0  0
 7UV  CONST_27  H7    C12  C11  C10   180.00   0.0  0
 7UV  CONST_28  H9    C14  C09  C10   180.00   0.0  0
 7UV  CONST_29  H6    C10  C11  C12   180.00   0.0  0
 7UV  Var_01    C09   C08  C07  C04   179.63   0.0  2
 7UV  Var_02    O04   B02  C01  C02   178.68  30.0  2
 7UV  Var_03    C08   C07  C04  C03    -6.69  30.0  2
 7UV  Var_04    C10   C09  C08  C07  -179.68  30.0  2
 7UV  Var_05    O01   B01  C11  C10    -4.04  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
 7UV  plan-1  C01   0.020
 7UV  plan-1  C02   0.020
 7UV  plan-1  C03   0.020
 7UV  plan-1  C04   0.020
 7UV  plan-1  C05   0.020
 7UV  plan-1  C06   0.020
 7UV  plan-1  C07   0.020
 7UV  plan-1  CL01  0.020
 7UV  plan-1  B02   0.020
 7UV  plan-1  H1    0.020
 7UV  plan-1  H2    0.020
 7UV  plan-1  H3    0.020
 7UV  plan-2  C08   0.020
 7UV  plan-2  C09   0.020
 7UV  plan-2  C10   0.020
 7UV  plan-2  C11   0.020
 7UV  plan-2  C12   0.020
 7UV  plan-2  C13   0.020
 7UV  plan-2  C14   0.020
 7UV  plan-2  B01   0.020
 7UV  plan-2  H6    0.020
 7UV  plan-2  H7    0.020
 7UV  plan-2  H8    0.020
 7UV  plan-2  H9    0.020
 7UV  plan-3  C04   0.020
 7UV  plan-3  C07   0.020
 7UV  plan-3  C08   0.020
 7UV  plan-3  C09   0.020
 7UV  plan-3  H4    0.020
 7UV  plan-3  H5    0.020

