# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 11:48:03 2021
#   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  34  23  .  2022-03-23  2022-11-17
;
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  -0.205  66.8694   -7.2719  36.5301
 P1K  C13  C  CT    0   1.006  66.5911   -7.4451  37.8300
 P1K  F16  F  F     0  -0.382  66.8754   -8.7136  38.1247
 P1K  F17  F  F     0  -0.232  65.2739   -7.2855  37.9729
 P1K  C12  C  CH2   0  -0.935  67.3912   -6.4599  38.6476
 P1K  S11  S  S     0   1.382  67.0850   -6.4369  40.4225
 P1K  O14  O  OS    0  -0.717  68.0022   -5.4231  40.9174
 P1K  O15  O  OS    0  -0.577  65.6574   -6.2929  40.6520
 P1K  N10  N  NC1   0  -0.745  67.5296   -7.9121  40.9572
 P1K  C9   C  CH2   0  -0.405  66.6220   -8.7601  41.7355
 P1K  C7   C  CR5   0   0.135  65.7307   -9.5909  40.8817
 P1K  N6   N  N     0  -0.337  66.1121  -10.7858  40.3857
 P1K  N5   N  N     0  -0.108  65.1637  -11.2652  39.6564
 P1K  C8   C  CR15  0  -0.037  64.4650   -9.3330  40.4200
 P1K  N4   N  NR5   0  -0.273  64.1683  -10.3970  39.6614
 P1K  C1   C  CH2   0  -0.503  62.9267  -10.6900  38.9783
 P1K  B1   B  B     0   0.755  61.8107  -11.2945  39.9273
 P1K  O2   O  O2    0  -0.598  62.1614  -11.4958  41.2515
 P1K  O3   O  OH1   0  -0.606  60.6082  -11.5766  39.4027
 P1K  P1   P  P     0   1.424  61.2307  -12.0113  42.4500
 P1K  O4   O  O     0  -0.817  59.8924  -12.4712  42.0122
 P1K  O5   O  OH1   0  -0.757  61.3068  -10.7446  43.3994
 P1K  O6   O  OH1   0  -0.631  62.1258  -13.0771  43.2142
 P1K  H1   H  HCH2  0   0.399  68.4575   -6.6461  38.5087
 P1K  H2   H  HCH2  0   0.393  67.1725   -5.4463  38.3043
 P1K  H3   H  HNC1  0   0.391  68.5135   -7.9870  41.1802
 P1K  H4   H  HCH2  0   0.315  66.0391   -8.1762  42.4476
 P1K  H5   H  HCH2  0   0.276  67.2712   -9.4113  42.3183
 P1K  H6   H  HCR5  0   0.335  63.7891   -8.5077  40.5611
 P1K  H7   H  HCH2  0   0.290  62.5721   -9.7810  38.4894
 P1K  H8   H  HCH2  0   0.251  63.1499  -11.3957  38.1762
 P1K  H9   H  HOH1  0   0.458  59.9791  -11.9626  40.0328
 P1K  H10  H  HOH1  0   0.508  60.7201  -10.7803  44.1675
 P1K  H11  H  HOH1  0   0.546  62.0053  -13.9912  42.9214

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    1.341  0.020  1.341
 P1K  F16  C13  single    1.333  0.020  1.333
 P1K  C13  F17  single    1.335  0.020  1.335
 P1K  C13  C12  single    1.510  0.020  1.510
 P1K  N5   N4   aromatic  1.321  0.020  1.321
 P1K  N5   N6   aromatic  1.289  0.020  1.289
 P1K  C1   N4   single    1.447  0.020  1.447
 P1K  C1   B1   single    1.585  0.020  1.585
 P1K  C12  S11  single    1.801  0.020  1.801
 P1K  N4   C8   aromatic  1.340  0.020  1.340
 P1K  N6   C7   aromatic  1.349  0.020  1.349
 P1K  B1   O3   single    1.342  0.020  1.342
 P1K  B1   O2   single    1.385  0.020  1.385
 P1K  C8   C7   aromatic  1.372  0.020  1.372
 P1K  S11  N10  single    1.631  0.020  1.631
 P1K  S11  O15  double    1.453  0.020  1.453
 P1K  S11  O14  double    1.454  0.020  1.454
 P1K  C7   C9   single    1.488  0.020  1.488
 P1K  N10  C9   single    1.466  0.020  1.466
 P1K  O2   P1   single    1.603  0.020  1.603
 P1K  P1   O4   double    1.481  0.020  1.481
 P1K  P1   O5   single    1.585  0.020  1.585
 P1K  P1   O6   single    1.588  0.020  1.588
 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
 P1K  O5   H10  single    0.850  0.020  0.980
 P1K  O6   H11  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  112.77  3.000
 P1K  C12  C13  F16  112.84  3.000
 P1K  F17  C13  F16  107.50  3.000
 P1K  C12  C13  F18  109.32  3.000
 P1K  F17  C13  F18  107.05  3.000
 P1K  F16  C13  F18  107.04  3.000
 P1K  H2   C12  H1   108.30  3.000
 P1K  H2   C12  S11  105.30  3.000
 P1K  H1   C12  S11  107.08  3.000
 P1K  H2   C12  C13  109.22  3.000
 P1K  H1   C12  C13  109.72  3.000
 P1K  S11  C12  C13  116.87  3.000
 P1K  N10  S11  O15  107.80  3.000
 P1K  O15  S11  O14  119.80  3.000
 P1K  N10  S11  O14  110.31  3.000
 P1K  O14  S11  C12  103.72  3.000
 P1K  O15  S11  C12  108.90  3.000
 P1K  N10  S11  C12  105.38  3.000
 P1K  H3   N10  C9   116.25  3.000
 P1K  H3   N10  S11  113.85  3.000
 P1K  C9   N10  S11  121.91  3.000
 P1K  H5   C9   H4   106.84  3.000
 P1K  H5   C9   C7   109.29  3.000
 P1K  H4   C9   C7   110.71  3.000
 P1K  H5   C9   N10  105.14  3.000
 P1K  H4   C9   N10  111.60  3.000
 P1K  C7   C9   N10  112.91  3.000
 P1K  C8   C7   N6   107.68  3.000
 P1K  C8   C7   C9   129.86  3.000
 P1K  N6   C7   C9   122.43  3.000
 P1K  N5   N6   C7   109.24  3.000
 P1K  N4   N5   N6   107.94  3.000
 P1K  H6   C8   N4   122.97  3.000
 P1K  H6   C8   C7   132.81  3.000
 P1K  N4   C8   C7   104.22  3.000
 P1K  C1   N4   C8   128.17  3.000
 P1K  C8   N4   N5   110.93  3.000
 P1K  C1   N4   N5   120.78  3.000
 P1K  H8   C1   H7   106.01  3.000
 P1K  H8   C1   B1   109.72  3.000
 P1K  H7   C1   B1   110.93  3.000
 P1K  H8   C1   N4   107.60  3.000
 P1K  H7   C1   N4   108.76  3.000
 P1K  B1   C1   N4   113.50  3.000
 P1K  O3   B1   O2   124.77  3.000
 P1K  O2   B1   C1   116.73  3.000
 P1K  O3   B1   C1   118.50  3.000
 P1K  P1   O2   B1   127.94  3.000
 P1K  H9   O3   B1   114.25  3.000
 P1K  O6   P1   O5   102.77  3.000
 P1K  O6   P1   O4   116.31  3.000
 P1K  O5   P1   O4   117.94  3.000
 P1K  O6   P1   O2   104.39  3.000
 P1K  O5   P1   O2    99.38  3.000
 P1K  O4   P1   O2   113.80  3.000
 P1K  H10  O5   P1   114.65  3.000
 P1K  H11  O6   P1   114.74  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    85.08  30.0  2
 P1K  Var_02    B1   C1   N4   N5     95.69  30.0  2
 P1K  Var_03    C7   C9   N10  S11    86.18  30.0  3
 P1K  Var_04    O3   B1   C1   N4    178.58  30.0  3
 P1K  Var_05    S11  C12  C13  F18   175.81  30.0  3
 P1K  Var_06    N10  S11  C12  C13    63.18  30.0  3
 P1K  Var_07    C9   N10  S11  C12  -125.99  30.0  3
 P1K  Var_08    O4   P1   O2   B1      8.01  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

