# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jun  3 22:15:19 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: (3-acetamido-5-carboxy-phenyl)-trihydroxy-boron
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cc(cc(c1)[B-](O)(O)O)C(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
 Z06  Z06  (3-acetamido-5-carboxy-phenyl)-trihydroxy-boron  ligand  28  17  .  2021-08-26  2021-08-26  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Z06
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
 Z06  O10   O  O      0  -0.479   3.9505   0.1628  -0.3333
 Z06  C8    C  C      0   0.508   3.4683   1.2722  -0.1745
 Z06  C9    C  CH3    0  -0.782   4.3216   2.5163  -0.1821
 Z06  N7    N  NH1    0  -0.737   2.1442   1.5062  -0.0029
 Z06  C6    C  CR6    0   0.418   1.0678   0.6079  -0.0077
 Z06  C5    C  CR16   0  -0.461  -0.2139   1.1699   0.0077
 Z06  C4    C  CR6    0  -0.048  -1.3777   0.4092   0.0199
 Z06  B14   B  B     -1   0.425  -2.8716   1.1042  -0.0477
 Z06  O15   O  OB     0  -0.740  -3.3925   1.0454  -1.4244
 Z06  O16   O  OB     0  -0.749  -3.7010   0.3556   0.9127
 Z06  C3    C  CR16   0  -0.387  -1.2102  -0.9784   0.0122
 Z06  C1    C  CR16   0  -0.384   1.2060  -0.7752  -0.0152
 Z06  C2    C  CR6    0  -0.045   0.0520  -1.5621  -0.0057
 Z06  C11   C  C      0   0.527   0.1418  -3.0425  -0.0135
 Z06  O13   O  O      0  -0.447  -0.8159  -3.7813  -0.0104
 Z06  O12   O  OH1    0  -0.598   1.3906  -3.4965  -0.0254
 Z06  OXT   O  OB     0  -0.743  -2.8193   2.5410   0.2399
 Z06  H91C  H  HCH3   0   0.274   4.6131   2.7437  -1.2086
 Z06  H92C  H  HCH3   0   0.254   3.8224   3.3919   0.2282
 Z06  H93C  H  HCH3   0   0.267   5.2331   2.3358   0.3848
 Z06  H7    H  HNH1   0   0.412   1.8774   2.4729   0.1026
 Z06  H5    H  HCR6   0   0.244  -0.2978   2.2532   0.0087
 Z06  H1    H  HCR6   0   0.276   2.1823  -1.2284  -0.0240
 Z06  H3    H  HCR6   0   0.235  -2.0803  -1.6234   0.0283
 Z06  H15   H  H      0   0.423  -3.4090   0.1324  -1.7205
 Z06  H16   H  H      0   0.426  -4.5858   0.7332   0.9199
 Z06  HXT   H  H      0   0.426  -2.4240   2.6829   1.1027
 Z06  H12   H  HOH1   0   0.483   1.3855  -4.4648  -0.0320

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
 Z06  O10  C8    double    1.220  0.020  1.220
 Z06  C8   C9    single    1.509  0.020  1.509
 Z06  C8   N7    single    1.356  0.020  1.356
 Z06  N7   C6    single    1.402  0.020  1.402
 Z06  C6   C5    aromatic  1.400  0.020  1.400
 Z06  C6   C1    aromatic  1.390  0.020  1.390
 Z06  C5   C4    aromatic  1.390  0.020  1.390
 Z06  C4   B14   single    1.649  0.020  1.649
 Z06  C4   C3    aromatic  1.398  0.020  1.398
 Z06  B14  O15   single    1.473  0.020  1.473
 Z06  B14  O16   single    1.473  0.020  1.473
 Z06  B14  OXT   single    1.466  0.020  1.466
 Z06  C3   C2    aromatic  1.391  0.020  1.391
 Z06  C1   C2    aromatic  1.397  0.020  1.397
 Z06  C2   C11   single    1.483  0.020  1.483
 Z06  C11  O13   double    1.210  0.020  1.210
 Z06  C11  O12   single    1.329  0.020  1.329
 Z06  C9   H91C  single    0.970  0.020  1.090
 Z06  C9   H92C  single    0.970  0.020  1.090
 Z06  C9   H93C  single    0.970  0.020  1.090
 Z06  N7   H7    single    0.860  0.020  1.020
 Z06  C5   H5    single    0.930  0.020  1.080
 Z06  C1   H1    single    0.930  0.020  1.080
 Z06  C3   H3    single    0.930  0.020  1.080
 Z06  O15  H15   single    0.850  0.020  0.980
 Z06  O16  H16   single    0.850  0.020  0.980
 Z06  OXT  HXT   single    0.850  0.020  0.980
 Z06  O12  H12   single    0.850  0.020  0.980

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
 Z06  N7    C8   C9    114.25  3.000
 Z06  N7    C8   O10   124.02  3.000
 Z06  C9    C8   O10   121.71  3.000
 Z06  H93C  C9   H92C  108.74  3.000
 Z06  H93C  C9   H91C  107.50  3.000
 Z06  H92C  C9   H91C  108.03  3.000
 Z06  H93C  C9   C8    109.53  3.000
 Z06  H92C  C9   C8    113.72  3.000
 Z06  H91C  C9   C8    109.13  3.000
 Z06  H7    N7   C6    114.30  3.000
 Z06  H7    N7   C8    115.92  3.000
 Z06  C6    N7   C8    129.71  3.000
 Z06  C1    C6   C5    119.38  3.000
 Z06  C1    C6   N7    124.14  3.000
 Z06  C5    C6   N7    116.47  3.000
 Z06  H5    C5   C4    118.74  3.000
 Z06  H5    C5   C6    118.10  3.000
 Z06  C4    C5   C6    123.16  3.000
 Z06  C3    C4   B14   121.79  3.000
 Z06  C3    C4   C5    116.28  3.000
 Z06  B14   C4   C5    121.83  3.000
 Z06  OXT   B14  O16   112.96  3.000
 Z06  OXT   B14  O15   103.59  3.000
 Z06  O16   B14  O15   112.95  3.000
 Z06  OXT   B14  C4    111.88  3.000
 Z06  O16   B14  C4    105.61  3.000
 Z06  O15   B14  C4    109.99  3.000
 Z06  H15   O15  B14   109.41  3.000
 Z06  H16   O16  B14   108.86  3.000
 Z06  H3    C3   C2    118.64  3.000
 Z06  H3    C3   C4    119.66  3.000
 Z06  C2    C3   C4    121.70  3.000
 Z06  H1    C1   C2    120.81  3.000
 Z06  H1    C1   C6    120.61  3.000
 Z06  C2    C1   C6    118.58  3.000
 Z06  C11   C2   C1    120.81  3.000
 Z06  C11   C2   C3    118.29  3.000
 Z06  C1    C2   C3    120.89  3.000
 Z06  O12   C11  O13   122.37  3.000
 Z06  O12   C11  C2    113.45  3.000
 Z06  O13   C11  C2    124.18  3.000
 Z06  H12   O12  C11   109.68  3.000
 Z06  HXT   OXT  B14   109.63  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
 Z06  CONST_01  C3    C4   C5   C6     0.00   0.0  0
 Z06  CONST_02  C3    C2   C1   C6     0.00   0.0  0
 Z06  CONST_03  C2    C1   C6   C5     0.00   0.0  0
 Z06  CONST_04  C2    C3   C4   C5     0.00   0.0  0
 Z06  CONST_05  C1    C6   C5   C4     0.00   0.0  0
 Z06  CONST_06  C1    C2   C3   C4     0.00   0.0  0
 Z06  CONST_07  C4    C5   C6   N7   180.00   0.0  0
 Z06  CONST_08  C2    C1   C6   N7   180.00   0.0  0
 Z06  CONST_09  B14   C4   C5   C6   180.00   0.0  0
 Z06  CONST_10  C11   C2   C1   C6   180.00   0.0  0
 Z06  CONST_11  C11   C2   C3   C4   180.00   0.0  0
 Z06  CONST_12  C2    C3   C4   B14  180.00   0.0  0
 Z06  CONST_13  H1    C1   C6   C5   180.00   0.0  0
 Z06  CONST_14  H3    C3   C4   C5   180.00   0.0  0
 Z06  CONST_15  H5    C5   C4   C3   180.00   0.0  0
 Z06  CONST_16  C5    C6   N7   C8   180.00   0.0  0
 Z06  CONST_17  C1    C6   N7   C8     0.00   0.0  0
 Z06  CONST_18  H7    N7   C6   C5     0.00   0.0  0
 Z06  CONST_19  C6    N7   C8   O10    0.00   0.0  0
 Z06  CONST_20  C6    N7   C8   C9   180.00   0.0  0
 Z06  CONST_21  H12   O12  C11  C2   180.00   0.0  0
 Z06  Var_01    O15   B14  C4   C5    99.32  30.0  2
 Z06  Var_02    O13   C11  C2   C3     0.30  30.0  2
 Z06  Var_03    H91C  C9   C8   O10   74.79  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
 Z06  plan-1  N7   0.020
 Z06  plan-1  C6   0.020
 Z06  plan-1  C5   0.020
 Z06  plan-1  C4   0.020
 Z06  plan-1  B14  0.020
 Z06  plan-1  C3   0.020
 Z06  plan-1  C1   0.020
 Z06  plan-1  C2   0.020
 Z06  plan-1  C11  0.020
 Z06  plan-1  H5   0.020
 Z06  plan-1  H1   0.020
 Z06  plan-1  H3   0.020
 Z06  plan-2  O10  0.020
 Z06  plan-2  C8   0.020
 Z06  plan-2  C9   0.020
 Z06  plan-2  N7   0.020
 Z06  plan-2  C6   0.020
 Z06  plan-2  H7   0.020
 Z06  plan-3  C2   0.020
 Z06  plan-3  C11  0.020
 Z06  plan-3  O13  0.020
 Z06  plan-3  O12  0.020
 Z06  plan-3  H12  0.020

