# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 16:04:49 2022
#   Inital geometry file: a 88 line input string
#   Ligand name: 3-(1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(Cn1cc(nn1)c2cccc(c2)C(O)=O)O[P](O)(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
 KAS  KAS  '3-(1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid'  ligand  30  22  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KAS
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
 KAS  O3   O  OC    -1  -0.587  -44.4686   -2.4328  -11.2858
 KAS  C3   C  C      0   0.397  -45.1192   -3.4505  -11.5907
 KAS  O1   O  O      0  -0.585  -45.4592   -3.8112  -12.7334
 KAS  C11  C  C      0  -0.077  -45.5455   -4.3559  -10.4358
 KAS  C12  C  C1     0  -0.349  -46.2776   -5.5134  -10.6790
 KAS  C7   C  C      0   0.090  -46.6746   -6.3587   -9.6431
 KAS  C8   C  C1     0  -0.348  -46.3212   -6.0247   -8.3347
 KAS  C9   C  C1     0  -0.222  -45.5919   -4.8742   -8.0804
 KAS  C10  C  C1     0  -0.307  -45.2062   -4.0422   -9.1221
 KAS  C1   C  CR5    0   0.142  -47.4489   -7.5686   -9.9162
 KAS  C2   C  CR15   0  -0.083  -47.8777   -8.5479   -9.0470
 KAS  N3   N  NR5    0  -0.243  -48.5396   -9.4169   -9.8203
 KAS  N4   N  N      0  -0.105  -48.5400   -9.0204  -11.0773
 KAS  N5   N  N      0  -0.336  -47.8859   -7.9097  -11.1486
 KAS  C16  C  CH2    0  -0.544  -49.2394  -10.6158   -9.3987
 KAS  B17  B  B      0   0.517  -50.5731  -10.3092   -8.5587
 KAS  O19  O  O2     0  -0.625  -51.1453  -11.3668   -7.9307
 KAS  O18  O  OH1    0  -0.679  -51.0659   -9.0574   -8.5294
 KAS  P1   P  P      0   1.270  -52.5517  -11.2401   -6.9315
 KAS  O2   O  OP    -1  -0.851  -53.4830  -12.2920   -7.4908
 KAS  O4   O  O      0  -0.856  -52.0227  -11.4650   -5.5318
 KAS  O5   O  OP    -1  -0.880  -53.0057   -9.7790   -7.2018
 KAS  H2   H  H      0   0.236  -46.5403   -5.7595  -11.6992
 KAS  H3   H  H      0   0.245  -46.6164   -6.6589   -7.5077
 KAS  H4   H  H      0   0.247  -45.3262   -4.6256   -7.0606
 KAS  H5   H  H      0   0.240  -44.6386   -3.1449   -8.9156
 KAS  H6   H  HCR5   0   0.299  -47.7609   -8.6893   -7.9860
 KAS  H7   H  HCH2   0   0.264  -49.4835  -11.1744  -10.3043
 KAS  H8   H  HCH2   0   0.261  -48.5413  -11.2386   -8.8360
 KAS  H9   H  HOH1   0   0.469  -51.9387   -9.1535   -7.9755

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
 KAS  O1   C3   deloc     1.246  0.020  1.246
 KAS  N5   N4   aromatic  1.291  0.020  1.291
 KAS  N5   C1   aromatic  1.351  0.020  1.351
 KAS  N4   N3   aromatic  1.318  0.020  1.318
 KAS  C3   O3   deloc     1.246  0.020  1.246
 KAS  C3   C11  single    1.528  0.020  1.528
 KAS  C12  C11  aromatic  1.391  0.020  1.391
 KAS  C12  C7   aromatic  1.395  0.020  1.395
 KAS  C11  C10  aromatic  1.393  0.020  1.393
 KAS  N3   C16  single    1.451  0.020  1.451
 KAS  N3   C2   aromatic  1.338  0.020  1.338
 KAS  C1   C7   single    1.462  0.020  1.462
 KAS  C1   C2   aromatic  1.378  0.020  1.378
 KAS  C16  B17  single    1.606  0.020  1.606
 KAS  C7   C8   aromatic  1.396  0.020  1.396
 KAS  O18  B17  single    1.346  0.020  1.346
 KAS  B17  O19  single    1.357  0.020  1.357
 KAS  C10  C9   aromatic  1.388  0.020  1.388
 KAS  C8   C9   aromatic  1.386  0.020  1.386
 KAS  O19  P1   single    1.730  0.020  1.730
 KAS  P1   O4   deloc     1.513  0.020  1.513
 KAS  P1   O5   deloc     1.554  0.020  1.554
 KAS  P1   O2   deloc     1.512  0.020  1.512
 KAS  C12  H2   single    0.930  0.020  1.080
 KAS  C8   H3   single    0.930  0.020  1.080
 KAS  C9   H4   single    0.930  0.020  1.080
 KAS  C10  H5   single    0.930  0.020  1.080
 KAS  C2   H6   single    0.930  0.020  1.080
 KAS  C16  H7   single    0.970  0.020  1.090
 KAS  C16  H8   single    0.970  0.020  1.090
 KAS  O18  H9   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
 KAS  C11  C3   O1   116.46  3.000
 KAS  C11  C3   O3   116.41  3.000
 KAS  O1   C3   O3   127.13  3.000
 KAS  C10  C11  C12  118.73  3.000
 KAS  C10  C11  C3   120.76  3.000
 KAS  C12  C11  C3   120.51  3.000
 KAS  H2   C12  C7   119.56  3.000
 KAS  H2   C12  C11  118.82  3.000
 KAS  C7   C12  C11  121.62  3.000
 KAS  C1   C7   C8   120.47  3.000
 KAS  C8   C7   C12  118.63  3.000
 KAS  C1   C7   C12  120.90  3.000
 KAS  H3   C8   C9   119.30  3.000
 KAS  H3   C8   C7   120.44  3.000
 KAS  C9   C8   C7   120.26  3.000
 KAS  H4   C9   C10  120.07  3.000
 KAS  H4   C9   C8   119.51  3.000
 KAS  C10  C9   C8   120.41  3.000
 KAS  H5   C10  C9   119.99  3.000
 KAS  H5   C10  C11  119.66  3.000
 KAS  C9   C10  C11  120.35  3.000
 KAS  N5   C1   C2   107.18  3.000
 KAS  C2   C1   C7   129.43  3.000
 KAS  N5   C1   C7   123.39  3.000
 KAS  H6   C2   N3   122.53  3.000
 KAS  H6   C2   C1   132.94  3.000
 KAS  N3   C2   C1   104.53  3.000
 KAS  C16  N3   N4   121.70  3.000
 KAS  C16  N3   C2   127.39  3.000
 KAS  N4   N3   C2   110.85  3.000
 KAS  N5   N4   N3   108.13  3.000
 KAS  N4   N5   C1   109.31  3.000
 KAS  H8   C16  H7   106.18  3.000
 KAS  H8   C16  B17  111.74  3.000
 KAS  H7   C16  B17  110.24  3.000
 KAS  H8   C16  N3   108.22  3.000
 KAS  H7   C16  N3   106.84  3.000
 KAS  B17  C16  N3   113.26  3.000
 KAS  O18  B17  O19  124.10  3.000
 KAS  O19  B17  C16  116.34  3.000
 KAS  O18  B17  C16  119.55  3.000
 KAS  P1   O19  B17  123.59  3.000
 KAS  H9   O18  B17  103.49  3.000
 KAS  O5   P1   O4   113.75  3.000
 KAS  O5   P1   O2   114.20  3.000
 KAS  O4   P1   O2   117.00  3.000
 KAS  O2   P1   O19  103.66  3.000
 KAS  O5   P1   O19  101.88  3.000
 KAS  O4   P1   O19  103.84  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
 KAS  CONST_01  C1   C7   C12  C11   180.00   0.0  0
 KAS  CONST_02  C8   C7   C12  C11     0.00   0.0  0
 KAS  CONST_03  C8   C9   C10  C11     0.00   0.0  0
 KAS  CONST_04  C9   C10  C11  C12     0.00   0.0  0
 KAS  CONST_05  N5   C1   C7   C12     0.00   0.0  0
 KAS  CONST_06  C2   C1   C7   C12   180.00   0.0  0
 KAS  CONST_07  C9   C8   C7   C12     0.00   0.0  0
 KAS  CONST_08  C10  C11  C12  C7      0.00   0.0  0
 KAS  CONST_09  N4   N5   C1   C7    180.00   0.0  0
 KAS  CONST_10  N3   C2   C1   C7    180.00   0.0  0
 KAS  CONST_11  C10  C9   C8   C7      0.00   0.0  0
 KAS  CONST_12  N5   C1   C7   C8    180.00   0.0  0
 KAS  CONST_13  C2   C1   C7   C8      0.00   0.0  0
 KAS  CONST_14  C1   C7   C8   C9    180.00   0.0  0
 KAS  CONST_15  N3   N4   N5   C1      0.00   0.0  0
 KAS  CONST_16  N4   N3   C2   C1      0.00   0.0  0
 KAS  CONST_17  N5   N4   N3   C2      0.00   0.0  0
 KAS  CONST_18  N4   N5   C1   C2      0.00   0.0  0
 KAS  CONST_19  N5   C1   C2   N3      0.00   0.0  0
 KAS  CONST_20  C7   C12  C11  C3    180.00   0.0  0
 KAS  CONST_21  C9   C10  C11  C3    180.00   0.0  0
 KAS  CONST_22  C16  N3   C2   C1    180.00   0.0  0
 KAS  CONST_23  C16  N3   N4   N5    180.00   0.0  0
 KAS  CONST_24  H4   C9   C10  C11   180.00   0.0  0
 KAS  CONST_25  H5   C10  C11  C12   180.00   0.0  0
 KAS  CONST_26  H3   C8   C7   C12   180.00   0.0  0
 KAS  CONST_27  H6   C2   C1   C7      0.00   0.0  0
 KAS  CONST_28  H2   C12  C7   C8    180.00   0.0  0
 KAS  Var_01    C12  C11  C3   O3    179.86  30.0  2
 KAS  Var_02    B17  C16  N3   C2     69.54  30.0  2
 KAS  Var_03    O18  B17  C16  N3     12.42  30.0  3
 KAS  Var_04    O4   P1   O19  B17  -109.07  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
 KAS  plan-1  C7   0.020
 KAS  plan-1  C1   0.020
 KAS  plan-1  C2   0.020
 KAS  plan-1  N3   0.020
 KAS  plan-1  N4   0.020
 KAS  plan-1  N5   0.020
 KAS  plan-1  C16  0.020
 KAS  plan-1  H6   0.020
 KAS  plan-2  C3   0.020
 KAS  plan-2  C11  0.020
 KAS  plan-2  C12  0.020
 KAS  plan-2  C7   0.020
 KAS  plan-2  C8   0.020
 KAS  plan-2  C9   0.020
 KAS  plan-2  C10  0.020
 KAS  plan-2  C1   0.020
 KAS  plan-2  H2   0.020
 KAS  plan-2  H3   0.020
 KAS  plan-2  H4   0.020
 KAS  plan-2  H5   0.020
 KAS  plan-3  O3   0.020
 KAS  plan-3  C3   0.020
 KAS  plan-3  O1   0.020
 KAS  plan-3  C11  0.020

