# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 04:55:30 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: (3-aminophenyl)boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(c1)B(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
 APB  APB  '(3-aminophenyl)boronic acid'  ligand  18  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_APB
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
 APB  B     B  B     0   0.508  -0.2807   0.0239  -2.0117
 APB  O1    O  OH1   0  -0.633   0.7095   0.0137  -2.9436
 APB  O2    O  OH1   0  -0.635  -1.5743   0.0513  -2.4397
 APB  C1    C  CR6   0  -0.086   0.1325   0.0020  -0.4947
 APB  C2    C  CR16  0  -0.402  -0.8288  -0.0445   0.5143
 APB  C3    C  CR6   0   0.327  -0.4853  -0.0663   1.8706
 APB  C4    C  CR16  0  -0.342   0.8728  -0.0339   2.2060
 APB  C5    C  CR16  0  -0.223   1.8381   0.0124   1.2130
 APB  C6    C  CR16  0  -0.359   1.4816   0.0287  -0.1281
 APB  N1    N  NH2   0  -0.861  -1.4555  -0.1711   2.8464
 APB  HO1   H  HOH1  0   0.485   0.3889   0.0297  -3.8513
 APB  HO2   H  HOH1  0   0.485  -2.2333   0.0653  -1.7410
 APB  H2    H  HCR6  0   0.230  -1.8868  -0.0693   0.2708
 APB  H4    H  HCR6  0   0.257   1.1677  -0.0465   3.2492
 APB  H5    H  HCR6  0   0.249   2.8836   0.0375   1.4948
 APB  H6    H  HCR6  0   0.244   2.2552   0.0642  -0.8835
 APB  HN11  H  HNH2  0   0.378  -1.1927   0.1634   3.7596
 APB  HN12  H  HNH2  0   0.377  -2.3730   0.1520   2.5843

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
 APB  B   O1    single    1.360  0.020  1.360
 APB  B   O2    single    1.363  0.020  1.363
 APB  B   C1    single    1.572  0.020  1.572
 APB  O1  HO1   single    0.850  0.020  0.980
 APB  O2  HO2   single    0.850  0.020  0.980
 APB  C1  C2    aromatic  1.394  0.020  1.394
 APB  C1  C6    aromatic  1.398  0.020  1.398
 APB  C2  C3    aromatic  1.399  0.020  1.399
 APB  C2  H2    single    0.930  0.020  1.080
 APB  C3  C4    aromatic  1.399  0.020  1.399
 APB  C3  N1    single    1.380  0.020  1.380
 APB  C4  C5    aromatic  1.386  0.020  1.386
 APB  C4  H4    single    0.930  0.020  1.080
 APB  C5  C6    aromatic  1.388  0.020  1.388
 APB  C5  H5    single    0.930  0.020  1.080
 APB  C6  H6    single    0.930  0.020  1.080
 APB  N1  HN11  single    0.890  0.020  1.040
 APB  N1  HN12  single    0.890  0.020  1.040

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
 APB  C1    B   O2    123.55  3.000
 APB  C1    B   O1    118.02  3.000
 APB  O2    B   O1    118.44  3.000
 APB  HO1   O1  B     113.80  3.000
 APB  HO2   O2  B     115.03  3.000
 APB  C6    C1  C2    118.43  3.000
 APB  C6    C1  B     120.41  3.000
 APB  C2    C1  B     121.16  3.000
 APB  H2    C2  C3    117.14  3.000
 APB  H2    C2  C1    120.68  3.000
 APB  C3    C2  C1    122.18  3.000
 APB  N1    C3  C4    120.97  3.000
 APB  N1    C3  C2    120.93  3.000
 APB  C4    C3  C2    118.05  3.000
 APB  H4    C4  C5    120.03  3.000
 APB  H4    C4  C3    119.63  3.000
 APB  C5    C4  C3    120.35  3.000
 APB  H5    C5  C6    119.94  3.000
 APB  H5    C5  C4    119.14  3.000
 APB  C6    C5  C4    120.92  3.000
 APB  H6    C6  C5    119.44  3.000
 APB  H6    C6  C1    120.50  3.000
 APB  C5    C6  C1    120.07  3.000
 APB  HN12  N1  HN11  111.52  3.000
 APB  HN12  N1  C3    115.59  3.000
 APB  HN11  N1  C3    115.62  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
 APB  CONST_01  C4  C3  C2  C1     0.00   0.0  0
 APB  CONST_02  C4  C5  C6  C1     0.00   0.0  0
 APB  CONST_03  C5  C6  C1  C2     0.00   0.0  0
 APB  CONST_04  C5  C4  C3  C2     0.00   0.0  0
 APB  CONST_05  C6  C1  C2  C3     0.00   0.0  0
 APB  CONST_06  C6  C5  C4  C3     0.00   0.0  0
 APB  CONST_07  C3  C2  C1  B    180.00   0.0  0
 APB  CONST_08  C5  C6  C1  B    180.00   0.0  0
 APB  CONST_09  N1  C3  C2  C1   180.00   0.0  0
 APB  CONST_10  N1  C3  C4  C5   180.00   0.0  0
 APB  CONST_11  H5  C5  C6  C1   180.00   0.0  0
 APB  CONST_12  H6  C6  C1  C2   180.00   0.0  0
 APB  CONST_13  H4  C4  C3  C2   180.00   0.0  0
 APB  CONST_14  H2  C2  C3  C4   180.00   0.0  0
 APB  Var_01    C2  C1  B   O1  -177.34  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
 APB  plan-1  B     0.020
 APB  plan-1  C1    0.020
 APB  plan-1  C2    0.020
 APB  plan-1  C3    0.020
 APB  plan-1  C4    0.020
 APB  plan-1  C5    0.020
 APB  plan-1  C6    0.020
 APB  plan-1  N1    0.020
 APB  plan-1  H2    0.020
 APB  plan-1  H4    0.020
 APB  plan-1  H5    0.020
 APB  plan-1  H6    0.020
 APB  plan-2  C3    0.020
 APB  plan-2  N1    0.020
 APB  plan-2  HN11  0.020
 APB  plan-2  HN12  0.020

