# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 11:58:09 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: naphthalen-2-ylboronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)c1ccc2ccccc2c1
#
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
 7N7  7N7  'naphthalen-2-ylboronic acid'  ligand  22  13  .  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_7N7
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
 7N7  C13  C  CR16  0  -0.282   0.3701   1.8190  -0.0292
 7N7  O01  O  OH1   0  -0.632  -3.7905   0.7732   0.0189
 7N7  B02  B  B     0   0.513  -2.8967  -0.2500   0.0228
 7N7  O03  O  OH1   0  -0.633  -3.3655  -1.5285   0.0362
 7N7  C05  C  CR6   0  -0.091  -1.3677   0.1153   0.0106
 7N7  C06  C  CR16  0  -0.391  -0.3907  -0.8539   0.0271
 7N7  C07  C  CR66  0   0.145   0.9869  -0.5372   0.0168
 7N7  C08  C  CR16  0  -0.306   1.9855  -1.5401   0.0340
 7N7  C09  C  CR16  0  -0.259   3.3112  -1.2028   0.0238
 7N7  C10  C  CR16  0  -0.255   3.6996   0.1538  -0.0043
 7N7  C11  C  CR16  0  -0.309   2.7556   1.1446  -0.0217
 7N7  C12  C  CR66  0   0.084   1.3775   0.8256  -0.0114
 7N7  C14  C  CR16  0  -0.330  -0.9520   1.4738  -0.0179
 7N7  H1   H  HCR6  0   0.253   0.6611   2.8626  -0.0513
 7N7  H2   H  HOH1  0   0.486  -4.7111   0.4914   0.0257
 7N7  H3   H  HOH1  0   0.486  -2.6910  -2.2125   0.0369
 7N7  H4   H  HCR6  0   0.235  -0.6469  -1.9087   0.0491
 7N7  H5   H  HCR6  0   0.255   1.6864  -2.5813   0.0561
 7N7  H6   H  HCR6  0   0.260   4.0684  -1.9756   0.0373
 7N7  H7   H  HCR6  0   0.260   4.7520   0.4060  -0.0120
 7N7  H8   H  HCR6  0   0.256   3.0552   2.1857  -0.0437
 7N7  H9   H  HCR6  0   0.254  -1.6974   2.2583  -0.0297

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
 7N7  O01  B02  single    1.359  0.020  1.359
 7N7  B02  O03  single    1.362  0.020  1.362
 7N7  B02  C05  single    1.572  0.020  1.572
 7N7  C05  C14  aromatic  1.421  0.020  1.421
 7N7  C05  C06  aromatic  1.376  0.020  1.376
 7N7  C14  C13  aromatic  1.366  0.020  1.366
 7N7  C06  C07  aromatic  1.414  0.020  1.414
 7N7  C13  C12  aromatic  1.415  0.020  1.415
 7N7  C07  C12  aromatic  1.418  0.020  1.418
 7N7  C07  C08  aromatic  1.415  0.020  1.415
 7N7  C12  C11  aromatic  1.415  0.020  1.415
 7N7  C08  C09  aromatic  1.368  0.020  1.368
 7N7  C11  C10  aromatic  1.369  0.020  1.369
 7N7  C09  C10  aromatic  1.411  0.020  1.411
 7N7  C13  H1   single    0.930  0.020  1.080
 7N7  O01  H2   single    0.850  0.020  0.980
 7N7  O03  H3   single    0.850  0.020  0.980
 7N7  C06  H4   single    0.930  0.020  1.080
 7N7  C08  H5   single    0.930  0.020  1.080
 7N7  C09  H6   single    0.930  0.020  1.080
 7N7  C10  H7   single    0.930  0.020  1.080
 7N7  C11  H8   single    0.930  0.020  1.080
 7N7  C14  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
 7N7  H1   C13  C14  120.22  3.000
 7N7  H1   C13  C12  119.02  3.000
 7N7  C14  C13  C12  120.76  3.000
 7N7  H2   O01  B02  114.12  3.000
 7N7  C05  B02  O03  123.58  3.000
 7N7  C05  B02  O01  117.70  3.000
 7N7  O03  B02  O01  118.72  3.000
 7N7  H3   O03  B02  115.26  3.000
 7N7  C14  C05  C06  117.76  3.000
 7N7  C06  C05  B02  121.79  3.000
 7N7  C14  C05  B02  120.45  3.000
 7N7  H4   C06  C07  116.60  3.000
 7N7  H4   C06  C05  121.12  3.000
 7N7  C07  C06  C05  122.28  3.000
 7N7  C12  C07  C08  119.13  3.000
 7N7  C08  C07  C06  121.93  3.000
 7N7  C12  C07  C06  118.94  3.000
 7N7  H5   C08  C09  120.31  3.000
 7N7  H5   C08  C07  119.10  3.000
 7N7  C09  C08  C07  120.60  3.000
 7N7  H6   C09  C10  119.62  3.000
 7N7  H6   C09  C08  120.13  3.000
 7N7  C10  C09  C08  120.25  3.000
 7N7  H7   C10  C11  120.13  3.000
 7N7  H7   C10  C09  119.45  3.000
 7N7  C11  C10  C09  120.42  3.000
 7N7  H8   C11  C12  119.09  3.000
 7N7  H8   C11  C10  120.34  3.000
 7N7  C12  C11  C10  120.57  3.000
 7N7  C11  C12  C07  119.03  3.000
 7N7  C11  C12  C13  122.36  3.000
 7N7  C07  C12  C13  118.61  3.000
 7N7  H9   C14  C05  119.46  3.000
 7N7  H9   C14  C13  118.89  3.000
 7N7  C05  C14  C13  121.65  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
 7N7  CONST_01  C06  C05  C14  C13    0.00   0.0  0
 7N7  CONST_02  C06  C07  C12  C13    0.00   0.0  0
 7N7  CONST_03  C08  C07  C12  C13  180.00   0.0  0
 7N7  CONST_04  C10  C11  C12  C13  180.00   0.0  0
 7N7  CONST_05  C12  C13  C14  C05    0.00   0.0  0
 7N7  CONST_06  C12  C07  C06  C05    0.00   0.0  0
 7N7  CONST_07  C08  C07  C06  C05  180.00   0.0  0
 7N7  CONST_08  C11  C12  C07  C06  180.00   0.0  0
 7N7  CONST_09  C09  C08  C07  C06  180.00   0.0  0
 7N7  CONST_10  C14  C05  C06  C07    0.00   0.0  0
 7N7  CONST_11  C14  C13  C12  C07    0.00   0.0  0
 7N7  CONST_12  C10  C11  C12  C07    0.00   0.0  0
 7N7  CONST_13  C10  C09  C08  C07    0.00   0.0  0
 7N7  CONST_14  C11  C12  C07  C08    0.00   0.0  0
 7N7  CONST_15  C11  C10  C09  C08    0.00   0.0  0
 7N7  CONST_16  C12  C07  C08  C09    0.00   0.0  0
 7N7  CONST_17  C12  C11  C10  C09    0.00   0.0  0
 7N7  CONST_18  C14  C13  C12  C11  180.00   0.0  0
 7N7  CONST_19  B02  C05  C14  C13  180.00   0.0  0
 7N7  CONST_20  C07  C06  C05  B02  180.00   0.0  0
 7N7  CONST_21  H8   C11  C12  C13    0.00   0.0  0
 7N7  CONST_22  H1   C13  C14  C05  180.00   0.0  0
 7N7  CONST_23  H9   C14  C05  C06  180.00   0.0  0
 7N7  CONST_24  H5   C08  C07  C06    0.00   0.0  0
 7N7  CONST_25  H6   C09  C08  C07  180.00   0.0  0
 7N7  CONST_26  H4   C06  C07  C08    0.00   0.0  0
 7N7  CONST_27  H7   C10  C09  C08  180.00   0.0  0
 7N7  Var_01    C14  C05  B02  O01   -0.65  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
 7N7  plan-1  C13  0.020
 7N7  plan-1  B02  0.020
 7N7  plan-1  C05  0.020
 7N7  plan-1  C06  0.020
 7N7  plan-1  C07  0.020
 7N7  plan-1  C08  0.020
 7N7  plan-1  C09  0.020
 7N7  plan-1  C10  0.020
 7N7  plan-1  C11  0.020
 7N7  plan-1  C12  0.020
 7N7  plan-1  C14  0.020
 7N7  plan-1  H1   0.020
 7N7  plan-1  H4   0.020
 7N7  plan-1  H5   0.020
 7N7  plan-1  H6   0.020
 7N7  plan-1  H7   0.020
 7N7  plan-1  H8   0.020
 7N7  plan-1  H9   0.020

