# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 22:35:24 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: trihydroxy-[[(2-nitrophenyl)carbonylamino]methyl]boron
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[B-](O)(O)CNC(=O)c1ccccc1[N+]([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
 ZA3  ZA3  trihydroxy-[[(2-nitrophenyl)carbonylamino]methyl]boron  ligand  27  17  .  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_ZA3
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
 ZA3  O6    O  O      0  -0.497  -0.1567  -1.5256  -1.0443
 ZA3  C5    C  C      0   0.497  -0.0227  -0.5357  -0.3342
 ZA3  N4    N  NH1    0  -0.616   1.1076  -0.1411   0.2414
 ZA3  C3    C  CH2    0  -0.528   2.3981  -0.8059   0.1191
 ZA3  B     B  B     -1   0.433   3.6351   0.2831   0.2534
 ZA3  O2    O  OB     0  -0.756   3.3942   0.9813   1.5378
 ZA3  O1    O  OB     0  -0.736   4.9366  -0.3951   0.2003
 ZA3  C7    C  CR6    0  -0.047  -1.1895   0.3920  -0.1265
 ZA3  C14   C  CR6    0   0.226  -2.4276  -0.0546   0.3254
 ZA3  N15   N  N      1   0.330  -2.5640  -1.4097   0.8360
 ZA3  O16   O  O     -1  -0.372  -3.6005  -1.9913   0.6206
 ZA3  O17   O  O      0  -0.370  -1.6426  -1.8641   1.4700
 ZA3  C8    C  CR16   0  -0.271  -1.0971   1.7149  -0.5398
 ZA3  C11   C  CR16   0  -0.220  -2.2008   2.5569  -0.4935
 ZA3  C12   C  CR16   0  -0.260  -3.4226   2.0828  -0.0425
 ZA3  C13   C  CR16   0  -0.259  -3.5430   0.7636   0.3666
 ZA3  OXT   O  OB     0  -0.743   3.6674   1.2096  -0.8882
 ZA3  H4    H  HNH1   0   0.396   1.0684   0.6469   0.8704
 ZA3  H31C  H  HCH2   0   0.189   2.4568  -1.6050   0.8722
 ZA3  H32C  H  HCH2   0   0.195   2.4248  -1.3071  -0.8516
 ZA3  H2    H  H      0   0.426   3.9965   1.7268   1.6156
 ZA3  H1    H  H      0   0.424   4.9794  -1.0535   0.8969
 ZA3  HXT   H  H      0   0.419   2.7907   1.5738  -1.0286
 ZA3  H8    H  HCR6   0   0.280  -0.1568   2.0882  -0.9240
 ZA3  H13   H  HCR6   0   0.298  -4.4886   0.3915   0.7350
 ZA3  H11   H  HCR6   0   0.280  -2.1039   3.5837  -0.8192
 ZA3  H12   H  HCR6   0   0.282  -4.2831   2.7359  -0.0050

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
 ZA3  O6   C5    double    1.226  0.020  1.226
 ZA3  C5   N4    single    1.328  0.020  1.328
 ZA3  C5   C7    single    1.505  0.020  1.505
 ZA3  N4   C3    single    1.457  0.020  1.457
 ZA3  C3   B     single    1.653  0.020  1.653
 ZA3  B    O2    single    1.482  0.020  1.482
 ZA3  B    O1    single    1.469  0.020  1.469
 ZA3  B    OXT   single    1.471  0.020  1.471
 ZA3  C7   C14   aromatic  1.392  0.020  1.392
 ZA3  C7   C8    aromatic  1.389  0.020  1.389
 ZA3  C14  N15   single    1.455  0.020  1.455
 ZA3  C14  C13   aromatic  1.384  0.020  1.384
 ZA3  N15  O16   single    1.208  0.020  1.208
 ZA3  N15  O17   double    1.207  0.020  1.207
 ZA3  C8   C11   aromatic  1.389  0.020  1.389
 ZA3  C11  C12   aromatic  1.386  0.020  1.386
 ZA3  C12  C13   aromatic  1.386  0.020  1.386
 ZA3  N4   H4    single    0.860  0.020  1.020
 ZA3  C3   H31C  single    0.970  0.020  1.090
 ZA3  C3   H32C  single    0.970  0.020  1.090
 ZA3  O2   H2    single    0.850  0.020  0.980
 ZA3  O1   H1    single    0.850  0.020  0.980
 ZA3  OXT  HXT   single    0.850  0.020  0.980
 ZA3  C8   H8    single    0.930  0.020  1.080
 ZA3  C13  H13   single    0.930  0.020  1.080
 ZA3  C11  H11   single    0.930  0.020  1.080
 ZA3  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
 ZA3  C7    C5   N4    114.63  3.000
 ZA3  C7    C5   O6    119.54  3.000
 ZA3  N4    C5   O6    125.73  3.000
 ZA3  H4    N4   C3    116.30  3.000
 ZA3  H4    N4   C5    117.97  3.000
 ZA3  C3    N4   C5    125.58  3.000
 ZA3  H32C  C3   H31C  105.89  3.000
 ZA3  H32C  C3   B     110.85  3.000
 ZA3  H31C  C3   B     112.53  3.000
 ZA3  H32C  C3   N4    107.79  3.000
 ZA3  H31C  C3   N4    108.75  3.000
 ZA3  B     C3   N4    110.81  3.000
 ZA3  OXT   B    O1    104.08  3.000
 ZA3  OXT   B    O2    112.31  3.000
 ZA3  O1    B    O2    113.14  3.000
 ZA3  OXT   B    C3    111.61  3.000
 ZA3  O1    B    C3    110.85  3.000
 ZA3  O2    B    C3    105.02  3.000
 ZA3  H2    O2   B     109.50  3.000
 ZA3  H1    O1   B     109.28  3.000
 ZA3  C8    C7   C14   117.48  3.000
 ZA3  C8    C7   C5    119.63  3.000
 ZA3  C14   C7   C5    122.46  3.000
 ZA3  C13   C14  N15   117.69  3.000
 ZA3  C13   C14  C7    122.48  3.000
 ZA3  N15   C14  C7    119.77  3.000
 ZA3  O17   N15  O16   124.57  3.000
 ZA3  O17   N15  C14   117.61  3.000
 ZA3  O16   N15  C14   117.81  3.000
 ZA3  H8    C8   C11   119.55  3.000
 ZA3  H8    C8   C7    119.47  3.000
 ZA3  C11   C8   C7    120.97  3.000
 ZA3  H11   C11  C12   120.11  3.000
 ZA3  H11   C11  C8    119.62  3.000
 ZA3  C12   C11  C8    120.26  3.000
 ZA3  H12   C12  C13   119.70  3.000
 ZA3  H12   C12  C11   120.42  3.000
 ZA3  C13   C12  C11   119.87  3.000
 ZA3  H13   C13  C12   120.28  3.000
 ZA3  H13   C13  C14   120.78  3.000
 ZA3  C12   C13  C14   118.93  3.000
 ZA3  HXT   OXT  B     109.43  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
 ZA3  CONST_01  C12  C13  C14  C7     0.00   0.0  0
 ZA3  CONST_02  C12  C11  C8   C7     0.00   0.0  0
 ZA3  CONST_03  C11  C8   C7   C14    0.00   0.0  0
 ZA3  CONST_04  C11  C12  C13  C14    0.00   0.0  0
 ZA3  CONST_05  C13  C14  C7   C8     0.00   0.0  0
 ZA3  CONST_06  C13  C12  C11  C8     0.00   0.0  0
 ZA3  CONST_07  C13  C14  C7   C5   180.00   0.0  0
 ZA3  CONST_08  C11  C8   C7   C5   180.00   0.0  0
 ZA3  CONST_09  C8   C7   C14  N15  180.00   0.0  0
 ZA3  CONST_10  C12  C13  C14  N15  180.00   0.0  0
 ZA3  CONST_11  H13  C13  C14  C7   180.00   0.0  0
 ZA3  CONST_12  H11  C11  C8   C7   180.00   0.0  0
 ZA3  CONST_13  H8   C8   C7   C14  180.00   0.0  0
 ZA3  CONST_14  H12  C12  C13  C14  180.00   0.0  0
 ZA3  CONST_19  C7   C5   N4   C3   180.00   0.0  0
 ZA3  CONST_20  H4   N4   C5   C7     0.00   0.0  0
 ZA3  CONST_21  C3   N4   C5   O6     0.00   0.0  0
 ZA3  Var_01    C14  C7   C5   O6    53.86  30.0  2
 ZA3  Var_02    B    C3   N4   C5   150.34  30.0  3
 ZA3  Var_03    O2   B    C3   N4    54.53  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
 ZA3  plan-1  C5   0.020
 ZA3  plan-1  C7   0.020
 ZA3  plan-1  C14  0.020
 ZA3  plan-1  N15  0.020
 ZA3  plan-1  C8   0.020
 ZA3  plan-1  C11  0.020
 ZA3  plan-1  C12  0.020
 ZA3  plan-1  C13  0.020
 ZA3  plan-1  H8   0.020
 ZA3  plan-1  H13  0.020
 ZA3  plan-1  H11  0.020
 ZA3  plan-1  H12  0.020
 ZA3  plan-2  O6   0.020
 ZA3  plan-2  C5   0.020
 ZA3  plan-2  N4   0.020
 ZA3  plan-2  C3   0.020
 ZA3  plan-2  C7   0.020
 ZA3  plan-2  H4   0.020
 ZA3  plan-3  C14  0.020
 ZA3  plan-3  N15  0.020
 ZA3  plan-3  O16  0.020
 ZA3  plan-3  O17  0.020

