# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 20:07:06 2021
#   Inital geometry file: a 105 line input string
#   Ligand name: [4-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](=O)(=O)NCc2cn(CB(O)O[P](O)(O)=O)nn2
#
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
 PKV  PKV  '[4-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid'  ligand  41  25  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PKV
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
 PKV  C1   C  CH2   0  -0.496  -18.4474   -9.6297  -41.2861
 PKV  C7   C  CR5   0   0.130  -21.5257   -8.6886  -39.7421
 PKV  C5   C  CR6   0   0.152  -24.9212   -4.0807  -42.3043
 PKV  C6   C  CR16  0  -0.249  -25.3720   -3.9615  -40.9884
 PKV  O6   O  O     0  -0.854  -14.0555  -10.7410  -42.7552
 PKV  C4   C  CR16  0  -0.383  -23.6748   -4.6577  -42.5264
 PKV  O4   O  OH1   0  -0.608  -16.4228  -11.8024  -42.9937
 PKV  C3   C  CR16  0  -0.210  -22.8956   -5.1137  -41.4728
 PKV  O3   O  OH1   0  -0.664  -17.0323  -10.0208  -39.1333
 PKV  C2   C  CR6   0  -0.239  -23.3705   -4.9924  -40.1747
 PKV  O2   O  O2    0  -0.548  -15.9247  -10.1486  -41.1360
 PKV  P1   P  P     0   1.406  -15.5083  -10.5466  -42.6204
 PKV  O5   O  OH1   0  -0.782  -16.1779   -9.3739  -43.4620
 PKV  B1   B  B     0   0.741  -17.1153   -9.9319  -40.4643
 PKV  N4   N  NR5   0  -0.325  -19.6140   -9.3111  -40.4828
 PKV  N5   N  N     0  -0.079  -19.6797   -9.6214  -39.1989
 PKV  N6   N  N     0  -0.291  -20.8220   -9.2495  -38.7423
 PKV  C8   C  CR15  0   0.037  -20.7532   -8.7233  -40.8743
 PKV  N10  N  NC1   0  -0.654  -22.9940   -7.1419  -38.5277
 PKV  S11  S  S     0   1.293  -22.4126   -5.6284  -38.8262
 PKV  O14  O  OS    0  -0.700  -21.0477   -5.7663  -39.2941
 PKV  O15  O  OS    0  -0.725  -22.7225   -4.8522  -37.6373
 PKV  C10  C  CR16  0  -0.136  -24.6106   -4.4140  -39.9263
 PKV  H1   H  HCH2  0   0.315  -18.2781   -8.7959  -41.9685
 PKV  H2   H  HCH2  0   0.334  -18.6835  -10.4933  -41.9148
 PKV  H3   H  HCR6  0   0.252  -26.3325   -3.5032  -40.7877
 PKV  H4   H  HCR6  0   0.261  -23.2995   -4.7522  -43.5375
 PKV  H5   H  HOH1  0   0.531  -16.0297  -12.6547  -42.7644
 PKV  H6   H  HCR6  0   0.303  -21.9230   -5.5415  -41.6745
 PKV  H7   H  HOH1  0   0.465  -17.9197   -9.9230  -38.7319
 PKV  H8   H  HOH1  0   0.463  -15.9315   -9.3578  -44.3958
 PKV  H9   H  HCR5  0   0.341  -20.9234   -8.3884  -41.8831
 PKV  H10  H  HCH2  0   0.326  -23.5684   -8.9650  -39.2422
 PKV  H11  H  HCH2  0   0.348  -23.2932   -7.8148  -40.5310
 PKV  H12  H  HNC1  0   0.447  -23.8997   -7.1096  -38.0741
 PKV  H13  H  HCR6  0   0.261  -24.9797   -4.3006  -38.9155
 PKV  H14  H  HCH3  0   0.249  -26.6371   -4.2652  -43.5673
 PKV  H15  H  HCH3  0   0.261  -26.1598   -2.6053  -43.2621
 PKV  H16  H  HCH3  0   0.258  -25.2252   -3.6021  -44.3827
 PKV  C9   C  CH2   0  -0.512  -22.9060   -8.1618  -39.5663
 PKV  C11  C  CH3   0  -0.718  -25.7739   -3.6086  -43.4427

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
 PKV  O6   P1   double    1.472  0.020  1.472
 PKV  C4   C3   aromatic  1.388  0.020  1.388
 PKV  C4   C5   aromatic  1.391  0.020  1.391
 PKV  O5   P1   single    1.591  0.020  1.591
 PKV  C3   C2   aromatic  1.388  0.020  1.388
 PKV  O14  S11  double    1.449  0.020  1.449
 PKV  C11  C5   single    1.499  0.020  1.499
 PKV  P1   O4   single    1.598  0.020  1.598
 PKV  P1   O2   single    1.592  0.020  1.592
 PKV  C5   C6   aromatic  1.396  0.020  1.396
 PKV  C2   S11  single    1.772  0.020  1.772
 PKV  C2   C10  aromatic  1.391  0.020  1.391
 PKV  C9   N10  single    1.458  0.020  1.458
 PKV  C9   C7   single    1.488  0.020  1.488
 PKV  S11  N10  single    1.649  0.020  1.649
 PKV  S11  O15  double    1.453  0.020  1.453
 PKV  O2   B1   single    1.384  0.020  1.384
 PKV  C6   C10  aromatic  1.383  0.020  1.383
 PKV  C8   C7   aromatic  1.371  0.020  1.371
 PKV  C8   N4   aromatic  1.340  0.020  1.340
 PKV  C7   N6   aromatic  1.345  0.020  1.345
 PKV  B1   O3   single    1.337  0.020  1.337
 PKV  B1   C1   single    1.594  0.020  1.594
 PKV  N4   C1   single    1.452  0.020  1.452
 PKV  N4   N5   aromatic  1.323  0.020  1.323
 PKV  N6   N5   aromatic  1.285  0.020  1.285
 PKV  C1   H1   single    0.970  0.020  1.090
 PKV  C1   H2   single    0.970  0.020  1.090
 PKV  C6   H3   single    0.930  0.020  1.080
 PKV  C4   H4   single    0.930  0.020  1.080
 PKV  O4   H5   single    0.850  0.020  0.980
 PKV  C3   H6   single    0.930  0.020  1.080
 PKV  O3   H7   single    0.850  0.020  0.980
 PKV  O5   H8   single    0.850  0.020  0.980
 PKV  C8   H9   single    0.930  0.020  1.080
 PKV  C9   H10  single    0.970  0.020  1.090
 PKV  C9   H11  single    0.970  0.020  1.090
 PKV  N10  H12  single    0.890  0.020  1.040
 PKV  C10  H13  single    0.930  0.020  1.080
 PKV  C11  H14  single    0.970  0.020  1.090
 PKV  C11  H15  single    0.970  0.020  1.090
 PKV  C11  H16  single    0.970  0.020  1.090

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
 PKV  H2   C1   H1   106.11  3.000
 PKV  H2   C1   N4   108.53  3.000
 PKV  H1   C1   N4   107.65  3.000
 PKV  H2   C1   B1   109.08  3.000
 PKV  H1   C1   B1   109.74  3.000
 PKV  N4   C1   B1   115.33  3.000
 PKV  C9   C7   C8   129.00  3.000
 PKV  C8   C7   N6   107.97  3.000
 PKV  C9   C7   N6   123.03  3.000
 PKV  C11  C5   C4   121.28  3.000
 PKV  C11  C5   C6   120.36  3.000
 PKV  C4   C5   C6   118.37  3.000
 PKV  H3   C6   C10  118.98  3.000
 PKV  H3   C6   C5   119.81  3.000
 PKV  C10  C6   C5   121.21  3.000
 PKV  H4   C4   C3   119.06  3.000
 PKV  H4   C4   C5   119.73  3.000
 PKV  C3   C4   C5   121.21  3.000
 PKV  H5   O4   P1   113.89  3.000
 PKV  H6   C3   C2   121.12  3.000
 PKV  H6   C3   C4   119.57  3.000
 PKV  C2   C3   C4   119.30  3.000
 PKV  H7   O3   B1   110.20  3.000
 PKV  C10  C2   S11  119.69  3.000
 PKV  C10  C2   C3   120.57  3.000
 PKV  S11  C2   C3   119.70  3.000
 PKV  B1   O2   P1   135.77  3.000
 PKV  O5   P1   O2   101.47  3.000
 PKV  O2   P1   O4   105.34  3.000
 PKV  O5   P1   O4   102.40  3.000
 PKV  O2   P1   O6   112.12  3.000
 PKV  O4   P1   O6   116.09  3.000
 PKV  O5   P1   O6   117.66  3.000
 PKV  H8   O5   P1   114.60  3.000
 PKV  O2   B1   O3   114.80  3.000
 PKV  O3   B1   C1   125.30  3.000
 PKV  O2   B1   C1   119.89  3.000
 PKV  C8   N4   N5   110.13  3.000
 PKV  N5   N4   C1   121.72  3.000
 PKV  C8   N4   C1   128.14  3.000
 PKV  N6   N5   N4   108.74  3.000
 PKV  N5   N6   C7   108.75  3.000
 PKV  H9   C8   N4   122.99  3.000
 PKV  H9   C8   C7   132.60  3.000
 PKV  N4   C8   C7   104.41  3.000
 PKV  H12  N10  S11  111.53  3.000
 PKV  H12  N10  C9   113.27  3.000
 PKV  S11  N10  C9   119.46  3.000
 PKV  O15  S11  O14  121.05  3.000
 PKV  O15  S11  N10  105.49  3.000
 PKV  O14  S11  N10  107.65  3.000
 PKV  O15  S11  C2   108.40  3.000
 PKV  N10  S11  C2   106.06  3.000
 PKV  O14  S11  C2   107.31  3.000
 PKV  H13  C10  C2   120.97  3.000
 PKV  H13  C10  C6   119.69  3.000
 PKV  C2   C10  C6   119.33  3.000
 PKV  H11  C9   H10  106.27  3.000
 PKV  H11  C9   N10  112.59  3.000
 PKV  H10  C9   N10  105.48  3.000
 PKV  H11  C9   C7   109.62  3.000
 PKV  H10  C9   C7   109.75  3.000
 PKV  N10  C9   C7   112.82  3.000
 PKV  H16  C11  H15  108.42  3.000
 PKV  H16  C11  H14  107.68  3.000
 PKV  H15  C11  H14  107.02  3.000
 PKV  H16  C11  C5   111.78  3.000
 PKV  H15  C11  C5   111.44  3.000
 PKV  H14  C11  C5   110.31  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
 PKV  CONST_01  N5   N4   C8   C7     0.00   0.0  0
 PKV  CONST_02  N4   N5   N6   C7     0.00   0.0  0
 PKV  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 PKV  CONST_04  C2   C10  C6   C5     0.00   0.0  0
 PKV  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 PKV  CONST_06  C3   C2   C10  C6     0.00   0.0  0
 PKV  CONST_07  C10  C2   C3   C4     0.00   0.0  0
 PKV  CONST_08  C10  C6   C5   C4     0.00   0.0  0
 PKV  CONST_09  N6   C7   C8   N4     0.00   0.0  0
 PKV  CONST_10  C8   C7   N6   N5     0.00   0.0  0
 PKV  CONST_11  C8   N4   N5   N6     0.00   0.0  0
 PKV  CONST_12  C7   C8   N4   C1   180.00   0.0  0
 PKV  CONST_13  N6   N5   N4   C1   180.00   0.0  0
 PKV  CONST_14  S11  C2   C10  C6   180.00   0.0  0
 PKV  CONST_15  S11  C2   C3   C4   180.00   0.0  0
 PKV  CONST_16  C11  C5   C4   C3   180.00   0.0  0
 PKV  CONST_17  C9   C7   C8   N4   180.00   0.0  0
 PKV  CONST_18  C9   C7   N6   N5   180.00   0.0  0
 PKV  CONST_19  C11  C5   C6   C10  180.00   0.0  0
 PKV  CONST_20  H6   C3   C4   C5   180.00   0.0  0
 PKV  CONST_21  H13  C10  C6   C5   180.00   0.0  0
 PKV  CONST_22  H4   C4   C5   C6   180.00   0.0  0
 PKV  CONST_23  H3   C6   C5   C4   180.00   0.0  0
 PKV  CONST_24  H9   C8   N4   N5   180.00   0.0  0
 PKV  Var_01    O14  S11  C2   C3    19.84  30.0  2
 PKV  Var_02    C8   N4   C1   B1   162.97  30.0  1
 PKV  Var_03    N10  C9   C7   N6    57.30  30.0  2
 PKV  Var_04    H14  C11  C5   C6   -70.38  30.0  2
 PKV  Var_05    S11  N10  C9   C7    74.52  30.0  3
 PKV  Var_06    N4   C1   B1   O3     5.88  30.0  3
 PKV  Var_07    C9   N10  S11  C2    61.88  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
 PKV  plan-1  C1   0.020
 PKV  plan-1  C7   0.020
 PKV  plan-1  N4   0.020
 PKV  plan-1  N5   0.020
 PKV  plan-1  N6   0.020
 PKV  plan-1  C8   0.020
 PKV  plan-1  H9   0.020
 PKV  plan-1  C9   0.020
 PKV  plan-2  C5   0.020
 PKV  plan-2  C6   0.020
 PKV  plan-2  C4   0.020
 PKV  plan-2  C3   0.020
 PKV  plan-2  C2   0.020
 PKV  plan-2  S11  0.020
 PKV  plan-2  C10  0.020
 PKV  plan-2  H3   0.020
 PKV  plan-2  H4   0.020
 PKV  plan-2  H6   0.020
 PKV  plan-2  H13  0.020
 PKV  plan-2  C11  0.020

