# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 15:26:24 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  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 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  -0.486   3.9374   0.1681  -0.1813
 Z06  C8    C  C      0   0.505   3.4341   1.2788  -0.1096
 Z06  C9    C  CH3    0  -0.781   4.2878   2.5242  -0.0816
 Z06  N7    N  NH1    0  -0.735   2.1036   1.5114  -0.0453
 Z06  C6    C  CR6    0   0.406   1.0221   0.6124  -0.0503
 Z06  C5    C  CR16   0  -0.483  -0.2543   1.1857  -0.0214
 Z06  C4    C  CR6    0  -0.047  -1.4181   0.4250  -0.0136
 Z06  B14   B  B     -1   0.414  -2.9119   1.1139  -0.0253
 Z06  O15   O  OB     0  -0.747  -3.5572   0.9299  -1.3392
 Z06  O16   O  OB     0  -0.749  -3.6568   0.4615   1.0709
 Z06  C3    C  CR16   0  -0.419  -1.2521  -0.9653  -0.0462
 Z06  C1    C  CR16   0  -0.409   1.1486  -0.7723  -0.0799
 Z06  C2    C  CR6    0  -0.068   0.0008  -1.5658  -0.0799
 Z06  C11   C  C      0   0.390   0.1414  -3.0834  -0.1175
 Z06  O13   O  O      0  -0.599  -0.9141  -3.7472  -0.1535
 Z06  O12   O  OC    -1  -0.600   1.3010  -3.5450  -0.1105
 Z06  OXT   O  OB     0  -0.745  -2.8573   2.5735   0.1295
 Z06  H91C  H  HCH3   0   0.267   4.9318   2.5374  -0.9605
 Z06  H92C  H  HCH3   0   0.251   3.7202   3.4525  -0.0569
 Z06  H93C  H  HCH3   0   0.268   4.9348   2.4949   0.7952
 Z06  H7    H  HNH1   0   0.407   1.8314   2.4807   0.0098
 Z06  H5    H  HCR6   0   0.229  -0.3317   2.2699  -0.0072
 Z06  H1    H  HCR6   0   0.253   2.1147  -1.2471  -0.1031
 Z06  H3    H  HCR6   0   0.211  -2.1233  -1.6105  -0.0377
 Z06  H15   H  H      0   0.422  -3.4938   0.0068  -1.5941
 Z06  H16   H  H      0   0.422  -4.5418   0.8369   1.1095
 Z06  HXT   H  H      0   0.425  -2.4153   2.7898   0.9534

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    1.221  0.020  1.221
 Z06  C8   C9    single    1.510  0.020  1.510
 Z06  C8   N7    single    1.352  0.020  1.352
 Z06  N7   C6    single    1.406  0.020  1.406
 Z06  C6   C5    aromatic  1.400  0.020  1.400
 Z06  C6   C1    aromatic  1.391  0.020  1.391
 Z06  C5   C4    aromatic  1.390  0.020  1.390
 Z06  C4   B14   single    1.645  0.020  1.645
 Z06  C4   C3    aromatic  1.401  0.020  1.401
 Z06  B14  O15   single    1.475  0.020  1.475
 Z06  B14  O16   single    1.477  0.020  1.477
 Z06  B14  OXT   single    1.469  0.020  1.469
 Z06  C3   C2    aromatic  1.390  0.020  1.390
 Z06  C1   C2    aromatic  1.395  0.020  1.395
 Z06  C2   C11   single    1.525  0.020  1.525
 Z06  C11  O13   deloc     1.247  0.020  1.247
 Z06  C11  O12   deloc     1.248  0.020  1.248
 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

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    114.42  3.000
 Z06  N7    C8   O10   124.38  3.000
 Z06  C9    C8   O10   121.20  3.000
 Z06  H93C  C9   H92C  108.31  3.000
 Z06  H93C  C9   H91C  107.36  3.000
 Z06  H92C  C9   H91C  108.44  3.000
 Z06  H93C  C9   C8    109.16  3.000
 Z06  H92C  C9   C8    114.14  3.000
 Z06  H91C  C9   C8    109.21  3.000
 Z06  H7    N7   C6    114.03  3.000
 Z06  H7    N7   C8    115.70  3.000
 Z06  C6    N7   C8    130.27  3.000
 Z06  C1    C6   C5    119.42  3.000
 Z06  C1    C6   N7    124.51  3.000
 Z06  C5    C6   N7    116.06  3.000
 Z06  H5    C5   C4    119.08  3.000
 Z06  H5    C5   C6    118.28  3.000
 Z06  C4    C5   C6    122.64  3.000
 Z06  C3    C4   B14   121.54  3.000
 Z06  C3    C4   C5    116.35  3.000
 Z06  B14   C4   C5    122.07  3.000
 Z06  OXT   B14  O16   112.30  3.000
 Z06  OXT   B14  O15   103.54  3.000
 Z06  O16   B14  O15   112.66  3.000
 Z06  OXT   B14  C4    112.43  3.000
 Z06  O16   B14  C4    105.53  3.000
 Z06  O15   B14  C4    110.57  3.000
 Z06  H15   O15  B14   109.12  3.000
 Z06  H16   O16  B14   108.74  3.000
 Z06  H3    C3   C2    117.87  3.000
 Z06  H3    C3   C4    119.69  3.000
 Z06  C2    C3   C4    122.43  3.000
 Z06  H1    C1   C2    119.16  3.000
 Z06  H1    C1   C6    121.41  3.000
 Z06  C2    C1   C6    119.43  3.000
 Z06  C11   C2   C1    119.35  3.000
 Z06  C11   C2   C3    120.92  3.000
 Z06  C1    C2   C3    119.72  3.000
 Z06  O12   C11  O13   126.12  3.000
 Z06  O12   C11  C2    116.98  3.000
 Z06  O13   C11  C2    116.89  3.000
 Z06  HXT   OXT  B14   109.37  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  Var_01    O15   B14  C4  C5   107.82  30.0  2
 Z06  Var_02    O13   C11  C2  C3     1.91  30.0  2
 Z06  Var_03    H91C  C9   C8  O10   56.11  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

