# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 20:41:17 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: [(2-chlorophenyl)carbonylamino]methyl-trihydroxy-boron
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[B-](O)(O)CNC(=O)c1ccccc1Cl
#
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
 ZA2  ZA2  '[(2-chlorophenyl)carbonylamino]methyl-trihydroxy-boron'  ligand  25  15  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZA2
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
 ZA2  O6    O   O      0  -0.494  -0.1747  -1.8766   0.1991
 ZA2  C5    C   C      0   0.483  -0.1373  -0.6539   0.2662
 ZA2  N4    N   NH1    0  -0.620   0.9682   0.0656   0.4581
 ZA2  C3    C   CH2    0  -0.524   2.3200  -0.4673   0.5539
 ZA2  B     B   B     -1   0.430   3.4278   0.6353   0.0155
 ZA2  O2    O   OB     0  -0.755   3.1855   1.8551   0.8207
 ZA2  O1    O   OB     0  -0.736   4.7949   0.1164   0.1538
 ZA2  C7    C   CR6    0   0.029  -1.3825   0.1650   0.0757
 ZA2  C14   C   CR6    0  -0.090  -2.5493  -0.0718   0.7971
 ZA2  CL    CL  CL     0  -0.122  -2.5779  -1.2539   2.0642
 ZA2  C8    C   CR16   0  -0.286  -1.4076   1.1572  -0.9024
 ZA2  C11   C   CR16   0  -0.234  -2.5601   1.8830  -1.1617
 ZA2  C12   C   CR16   0  -0.265  -3.7102   1.6299  -0.4293
 ZA2  C13   C   CR16   0  -0.200  -3.7052   0.6557   0.5586
 ZA2  O3    O   OB     0  -0.745   3.2843   0.8802  -1.4284
 ZA2  H4    H   HNH1   0   0.393   0.8677   1.0613   0.5817
 ZA2  H31C  H   HCH2   0   0.185   2.5100  -0.7823   1.5903
 ZA2  H32C  H   HCH2   0   0.191   2.3624  -1.3781  -0.0489
 ZA2  H2    H   H      0   0.426   3.7167   2.5779   0.4742
 ZA2  H1    H   H      0   0.424   4.9623  -0.0937   1.0752
 ZA2  H3    H   H      0   0.420   2.3617   1.0452  -1.6354
 ZA2  H8    H   HCR6   0   0.270  -0.5126   1.3504  -1.4810
 ZA2  H13   H   HCR6   0   0.281  -4.5959   0.4636   1.1414
 ZA2  H11   H   HCR6   0   0.268  -2.5580   2.6411  -1.9328
 ZA2  H12   H   HCR6   0   0.271  -4.6156   2.1912  -0.6182

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
 ZA2  O6   C5    double    1.225  0.020  1.225
 ZA2  C5   N4    single    1.333  0.020  1.333
 ZA2  C5   C7    single    1.502  0.020  1.502
 ZA2  N4   C3    single    1.456  0.020  1.456
 ZA2  C3   B     single    1.653  0.020  1.653
 ZA2  B    O2    single    1.481  0.020  1.481
 ZA2  B    O1    single    1.469  0.020  1.469
 ZA2  B    O3    single    1.472  0.020  1.472
 ZA2  C7   C14   aromatic  1.392  0.020  1.392
 ZA2  C7   C8    aromatic  1.393  0.020  1.393
 ZA2  C14  CL    single    1.733  0.020  1.733
 ZA2  C14  C13   aromatic  1.386  0.020  1.386
 ZA2  C8   C11   aromatic  1.387  0.020  1.387
 ZA2  C11  C12   aromatic  1.387  0.020  1.387
 ZA2  C12  C13   aromatic  1.387  0.020  1.387
 ZA2  N4   H4    single    0.860  0.020  1.020
 ZA2  C3   H31C  single    0.970  0.020  1.090
 ZA2  C3   H32C  single    0.970  0.020  1.090
 ZA2  O2   H2    single    0.850  0.020  0.980
 ZA2  O1   H1    single    0.850  0.020  0.980
 ZA2  O3   H3    single    0.850  0.020  0.980
 ZA2  C8   H8    single    0.930  0.020  1.080
 ZA2  C13  H13   single    0.930  0.020  1.080
 ZA2  C11  H11   single    0.930  0.020  1.080
 ZA2  C12  H12   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
 ZA2  C7    C5   N4    114.30  3.000
 ZA2  C7    C5   O6    120.78  3.000
 ZA2  N4    C5   O6    124.88  3.000
 ZA2  H4    N4   C3    116.47  3.000
 ZA2  H4    N4   C5    117.90  3.000
 ZA2  C3    N4   C5    125.58  3.000
 ZA2  H32C  C3   H31C  105.92  3.000
 ZA2  H32C  C3   B     110.50  3.000
 ZA2  H31C  C3   B     112.47  3.000
 ZA2  H32C  C3   N4    107.74  3.000
 ZA2  H31C  C3   N4    109.10  3.000
 ZA2  B     C3   N4    110.89  3.000
 ZA2  O3    B    O1    103.99  3.000
 ZA2  O3    B    O2    112.35  3.000
 ZA2  O1    B    O2    113.07  3.000
 ZA2  O3    B    C3    111.42  3.000
 ZA2  O1    B    C3    110.95  3.000
 ZA2  O2    B    C3    105.23  3.000
 ZA2  H2    O2   B     109.43  3.000
 ZA2  H1    O1   B     109.27  3.000
 ZA2  C8    C7   C14   118.02  3.000
 ZA2  C8    C7   C5    119.47  3.000
 ZA2  C14   C7   C5    122.42  3.000
 ZA2  C13   C14  CL    118.03  3.000
 ZA2  C13   C14  C7    121.36  3.000
 ZA2  CL    C14  C7    120.58  3.000
 ZA2  H8    C8   C11   119.58  3.000
 ZA2  H8    C8   C7    119.15  3.000
 ZA2  C11   C8   C7    121.26  3.000
 ZA2  H11   C11  C12   120.41  3.000
 ZA2  H11   C11  C8    119.91  3.000
 ZA2  C12   C11  C8    119.67  3.000
 ZA2  H12   C12  C13   119.45  3.000
 ZA2  H12   C12  C11   120.47  3.000
 ZA2  C13   C12  C11   120.08  3.000
 ZA2  H13   C13  C12   120.36  3.000
 ZA2  H13   C13  C14   120.04  3.000
 ZA2  C12   C13  C14   119.60  3.000
 ZA2  H3    O3   B     109.50  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
 ZA2  CONST_01  C12  C13  C14  C7     0.00   0.0  0
 ZA2  CONST_02  C12  C11  C8   C7     0.00   0.0  0
 ZA2  CONST_03  C11  C8   C7   C14    0.00   0.0  0
 ZA2  CONST_04  C11  C12  C13  C14    0.00   0.0  0
 ZA2  CONST_05  C13  C14  C7   C8     0.00   0.0  0
 ZA2  CONST_06  C13  C12  C11  C8     0.00   0.0  0
 ZA2  CONST_07  C13  C14  C7   C5   180.00   0.0  0
 ZA2  CONST_08  C11  C8   C7   C5   180.00   0.0  0
 ZA2  CONST_09  C8   C7   C14  CL   180.00   0.0  0
 ZA2  CONST_10  C12  C13  C14  CL   180.00   0.0  0
 ZA2  CONST_11  H13  C13  C14  C7   180.00   0.0  0
 ZA2  CONST_12  H11  C11  C8   C7   180.00   0.0  0
 ZA2  CONST_13  H8   C8   C7   C14  180.00   0.0  0
 ZA2  CONST_14  H12  C12  C13  C14  180.00   0.0  0
 ZA2  CONST_15  C7   C5   N4   C3   180.00   0.0  0
 ZA2  CONST_16  H4   N4   C5   C7     0.00   0.0  0
 ZA2  CONST_17  C3   N4   C5   O6     0.00   0.0  0
 ZA2  Var_01    C14  C7   C5   O6    52.51  30.0  2
 ZA2  Var_02    B    C3   N4   C5   150.53  30.0  3
 ZA2  Var_03    O2   B    C3   N4    55.47  30.0  3

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
 ZA2  plan-1  C5   0.020
 ZA2  plan-1  C7   0.020
 ZA2  plan-1  C14  0.020
 ZA2  plan-1  CL   0.020
 ZA2  plan-1  C8   0.020
 ZA2  plan-1  C11  0.020
 ZA2  plan-1  C12  0.020
 ZA2  plan-1  C13  0.020
 ZA2  plan-1  H8   0.020
 ZA2  plan-1  H13  0.020
 ZA2  plan-1  H11  0.020
 ZA2  plan-1  H12  0.020
 ZA2  plan-2  O6   0.020
 ZA2  plan-2  C5   0.020
 ZA2  plan-2  N4   0.020
 ZA2  plan-2  C3   0.020
 ZA2  plan-2  C7   0.020
 ZA2  plan-2  H4   0.020

