# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 07:28:13 2022
#   Inital geometry file: a 85 line input string
#   Ligand name: phosphonooxy-[[4-[[2,2,2-tris(fluoranyl)ethylsulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl]borinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(Cn1cc(CN[S](=O)(=O)CC(F)(F)F)nn1)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
 P1K  P1K  'phosphonooxy-[[4-[[2,2,2-tris(fluoranyl)ethylsulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl]borinic acid'  ligand  32  23  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P1K
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
 P1K  F18  F  F      0  -0.319  66.4606   -7.1612  36.3831
 P1K  C13  C  CT     0   1.034  66.3471   -7.3765  37.7007
 P1K  F16  F  F      0  -0.371  66.6749   -8.6512  37.9170
 P1K  F17  F  F      0  -0.293  65.0571   -7.2360  38.0110
 P1K  C12  C  CH2    0  -0.870  67.2383   -6.4077  38.4422
 P1K  S11  S  S      0   1.402  67.1613   -6.4337  40.2430
 P1K  O14  O  OS     0  -0.652  68.1202   -5.4198  40.6469
 P1K  O15  O  OS     0  -0.639  65.7730   -6.3229  40.6552
 P1K  N10  N  NC1    0  -0.739  67.6863   -7.9141  40.6750
 P1K  C9   C  CH2    0  -0.335  66.9060   -8.7959  41.5465
 P1K  C7   C  CR5    0   0.104  65.9667   -9.6732  40.7981
 P1K  N6   N  N      0  -0.344  66.3393  -10.8642  40.2896
 P1K  N5   N  N      0  -0.127  65.3394  -11.3862  39.6601
 P1K  C8   C  CR15   0  -0.056  64.6538   -9.4641  40.4563
 P1K  N4   N  NR5    0  -0.280  64.3215  -10.5515  39.7451
 P1K  C1   C  CH2    0  -0.489  63.0283  -10.8683  39.1556
 P1K  B1   B  B      0   0.641  61.9486  -11.1298  40.3224
 P1K  O2   O  O2     0  -0.580  62.0264  -12.3140  40.9820
 P1K  O3   O  OH1    0  -0.713  61.0632  -10.1578  40.6188
 P1K  P1   P  P      0   1.162  60.8656  -12.7737  42.1856
 P1K  O4   O  O      0  -0.837  59.9204  -13.6761  41.4242
 P1K  O5   O  OP    -1  -0.888  60.2562  -11.3996  42.5800
 P1K  O6   O  OP    -1  -0.887  61.6923  -13.4067  43.2801
 P1K  H1   H  HCH2   0   0.397  68.2800   -6.5801  38.1662
 P1K  H2   H  HCH2   0   0.416  66.9758   -5.3862  38.1561
 P1K  H3   H  HNC1   0   0.400  68.6930   -8.0016  40.7219
 P1K  H4   H  HCH2   0   0.300  66.3773   -8.2272  42.3106
 P1K  H5   H  HCH2   0   0.295  67.6398   -9.4105  42.0659
 P1K  H6   H  HCR5   0   0.313  63.9672   -8.6587  40.6532
 P1K  H7   H  HCH2   0   0.269  62.7465  -10.0410  38.5021
 P1K  H8   H  HCH2   0   0.248  63.1816  -11.7451  38.5278
 P1K  H9   H  HOH1   0   0.439  60.5862  -10.5134  41.4716

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
 P1K  F18  C13  single    1.340  0.020  1.340
 P1K  F16  C13  single    1.334  0.020  1.334
 P1K  C13  F17  single    1.334  0.020  1.334
 P1K  C13  C12  single    1.511  0.020  1.511
 P1K  N5   N4   aromatic  1.319  0.020  1.319
 P1K  N5   N6   aromatic  1.292  0.020  1.292
 P1K  C1   N4   single    1.456  0.020  1.456
 P1K  C1   B1   single    1.611  0.020  1.611
 P1K  C12  S11  single    1.803  0.020  1.803
 P1K  N4   C8   aromatic  1.341  0.020  1.341
 P1K  N6   C7   aromatic  1.348  0.020  1.348
 P1K  B1   O3   single    1.348  0.020  1.348
 P1K  B1   O2   single    1.358  0.020  1.358
 P1K  C8   C7   aromatic  1.373  0.020  1.373
 P1K  S11  N10  single    1.629  0.020  1.629
 P1K  S11  O15  double    1.452  0.020  1.452
 P1K  S11  O14  double    1.453  0.020  1.453
 P1K  C7   C9   single    1.487  0.020  1.487
 P1K  N10  C9   single    1.465  0.020  1.465
 P1K  O2   P1   single    1.734  0.020  1.734
 P1K  P1   O4   deloc     1.512  0.020  1.512
 P1K  P1   O5   deloc     1.554  0.020  1.554
 P1K  P1   O6   deloc     1.511  0.020  1.511
 P1K  C12  H1   single    0.970  0.020  1.090
 P1K  C12  H2   single    0.970  0.020  1.090
 P1K  N10  H3   single    0.890  0.020  1.040
 P1K  C9   H4   single    0.970  0.020  1.090
 P1K  C9   H5   single    0.970  0.020  1.090
 P1K  C8   H6   single    0.930  0.020  1.080
 P1K  C1   H7   single    0.970  0.020  1.090
 P1K  C1   H8   single    0.970  0.020  1.090
 P1K  O3   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
 P1K  C12  C13  F17  112.87  3.000
 P1K  C12  C13  F16  112.85  3.000
 P1K  F17  C13  F16  107.49  3.000
 P1K  C12  C13  F18  109.25  3.000
 P1K  F17  C13  F18  107.07  3.000
 P1K  F16  C13  F18  106.99  3.000
 P1K  H2   C12  H1   108.10  3.000
 P1K  H2   C12  S11  105.36  3.000
 P1K  H1   C12  S11  106.93  3.000
 P1K  H2   C12  C13  109.22  3.000
 P1K  H1   C12  C13  109.73  3.000
 P1K  S11  C12  C13  117.12  3.000
 P1K  N10  S11  O15  107.58  3.000
 P1K  O15  S11  O14  119.91  3.000
 P1K  N10  S11  O14  110.35  3.000
 P1K  O14  S11  C12  103.86  3.000
 P1K  O15  S11  C12  108.86  3.000
 P1K  N10  S11  C12  105.33  3.000
 P1K  H3   N10  C9   116.77  3.000
 P1K  H3   N10  S11  114.31  3.000
 P1K  C9   N10  S11  122.22  3.000
 P1K  H5   C9   H4   106.68  3.000
 P1K  H5   C9   C7   109.43  3.000
 P1K  H4   C9   C7   110.76  3.000
 P1K  H5   C9   N10  105.34  3.000
 P1K  H4   C9   N10  111.20  3.000
 P1K  C7   C9   N10  113.08  3.000
 P1K  C8   C7   N6   107.77  3.000
 P1K  C8   C7   C9   129.75  3.000
 P1K  N6   C7   C9   122.45  3.000
 P1K  N5   N6   C7   109.09  3.000
 P1K  N4   N5   N6   108.07  3.000
 P1K  H6   C8   N4   123.06  3.000
 P1K  H6   C8   C7   132.73  3.000
 P1K  N4   C8   C7   104.21  3.000
 P1K  C1   N4   C8   127.67  3.000
 P1K  C8   N4   N5   110.85  3.000
 P1K  C1   N4   N5   121.44  3.000
 P1K  H8   C1   H7   107.54  3.000
 P1K  H8   C1   B1   112.40  3.000
 P1K  H7   C1   B1   112.56  3.000
 P1K  H8   C1   N4   106.47  3.000
 P1K  H7   C1   N4   107.87  3.000
 P1K  B1   C1   N4   109.71  3.000
 P1K  O3   B1   O2   124.04  3.000
 P1K  O2   B1   C1   117.06  3.000
 P1K  O3   B1   C1   118.85  3.000
 P1K  P1   O2   B1   122.00  3.000
 P1K  H9   O3   B1   103.59  3.000
 P1K  O6   P1   O5   113.66  3.000
 P1K  O6   P1   O4   117.18  3.000
 P1K  O5   P1   O4   114.22  3.000
 P1K  O6   P1   O2   104.34  3.000
 P1K  O5   P1   O2   101.78  3.000
 P1K  O4   P1   O2   103.12  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
 P1K  CONST_01  N4   N5   N6   C7      0.00   0.0  0
 P1K  CONST_02  N5   N4   C8   C7      0.00   0.0  0
 P1K  CONST_03  C8   N4   N5   N6      0.00   0.0  0
 P1K  CONST_04  N4   C8   C7   N6      0.00   0.0  0
 P1K  CONST_05  C8   C7   N6   N5      0.00   0.0  0
 P1K  CONST_06  N5   N6   C7   C9    180.00   0.0  0
 P1K  CONST_07  N4   C8   C7   C9    180.00   0.0  0
 P1K  CONST_08  C1   N4   C8   C7    180.00   0.0  0
 P1K  CONST_09  C1   N4   N5   N6    180.00   0.0  0
 P1K  CONST_10  H6   C8   C7   N6    180.00   0.0  0
 P1K  Var_01    N6   C7   C9   N10    86.30  30.0  1
 P1K  Var_02    B1   C1   N4   N5    110.80  30.0  1
 P1K  Var_03    C7   C9   N10  S11    89.27  30.0  3
 P1K  Var_04    O3   B1   C1   N4    102.24  30.0  3
 P1K  Var_05    S11  C12  C13  F18   175.79  30.0  3
 P1K  Var_06    N10  S11  C12  C13    63.50  30.0  3
 P1K  Var_07    C9   N10  S11  C12  -126.46  30.0  3
 P1K  Var_08    O4   P1   O2   B1     98.33  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
 P1K  plan-1  C9  0.020
 P1K  plan-1  C7  0.020
 P1K  plan-1  N6  0.020
 P1K  plan-1  N5  0.020
 P1K  plan-1  C8  0.020
 P1K  plan-1  N4  0.020
 P1K  plan-1  C1  0.020
 P1K  plan-1  H6  0.020

