# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 12:57:31 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methyl]borinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(CN[S](=O)(=O)c1ccc(cc1)c2[nH]nnn2)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
 A1M  A1M  'phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methyl]borinic acid'  ligand  32  23  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_A1M
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
 A1M  N    N  NR15   0  -0.503  -5.0762  -2.0537  -0.9669
 A1M  O10  O  OS     0  -0.661  -0.4653   3.7472   0.9221
 A1M  O8   O  OS     0  -0.658  -0.0761   3.2227  -1.5108
 A1M  N11  N  NC1    0  -0.732   1.1384   1.9713   0.2747
 A1M  C12  C  CH2    0  -0.538   1.6137   0.8658  -0.5505
 A1M  B13  B  B      0   0.521   2.8872   0.1575   0.1088
 A1M  O15  O  OH1    0  -0.693   3.2624   0.4906   1.3614
 A1M  O14  O  O2     0  -0.629   3.5179  -0.7856  -0.6400
 A1M  C2   C  CR6    0  -0.206  -1.5484   1.5962  -0.1071
 A1M  C7   C  CR16   0  -0.219  -2.1547   1.2871   1.1046
 A1M  C6   C  CR16   0  -0.261  -3.1672   0.3472   1.1355
 A1M  C5   C  CR6    0   0.066  -3.5740  -0.2866  -0.0389
 A1M  C4   C  CR16   0  -0.268  -2.9582   0.0336  -1.2451
 A1M  C3   C  CR16   0  -0.214  -1.9434   0.9757  -1.2826
 A1M  C32  C  CR5    0   0.508  -4.6483  -1.2685   0.0256
 A1M  N35  N  N      0  -0.066  -6.0650  -2.8081  -0.5254
 A1M  N34  N  N      0  -0.136  -6.2379  -2.4956   0.6985
 A1M  N33  N  N      0  -0.337  -5.3844  -1.5498   1.0774
 A1M  P1   P  P      0   1.271   4.8860  -1.6853  -0.1107
 A1M  O2   O  OP    -1  -0.860   4.4169  -3.1217  -0.1698
 A1M  O4   O  O      0  -0.861   5.9749  -1.2846  -1.0808
 A1M  O5   O  OP    -1  -0.884   5.0966  -1.1502   1.3307
 A1M  H1   H  HNR5   0   0.454  -4.7585  -2.1402  -1.9224
 A1M  H2   H  HNC1   0   0.413   1.2261   1.8350   1.2752
 A1M  H3   H  HCH2   0   0.241   0.8360   0.1021  -0.6965
 A1M  H4   H  HCH2   0   0.255   1.8692   1.2427  -1.5423
 A1M  H5   H  HOH1   0   0.474   4.0707  -0.1249   1.5532
 A1M  H6   H  HCR6   0   0.292  -1.8523   1.7740   2.0219
 A1M  H7   H  HCR6   0   0.280  -3.6437   0.1070   2.0758
 A1M  H8   H  HCR6   0   0.270  -3.2612  -0.4321  -2.1733
 A1M  H9   H  HCR6   0   0.295  -1.4821   1.2228  -2.2281
 A1M  S1   S  S      0   1.383  -0.2188   2.7777  -0.1341

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
 A1M  N35  N    aromatic  1.320  0.020  1.320
 A1M  N35  N34  aromatic  1.275  0.020  1.275
 A1M  N    C32  aromatic  1.336  0.020  1.336
 A1M  N34  N33  aromatic  1.329  0.020  1.329
 A1M  C32  N33  aromatic  1.314  0.020  1.314
 A1M  C32  C5   single    1.457  0.020  1.457
 A1M  C4   C5   aromatic  1.392  0.020  1.392
 A1M  C4   C3   aromatic  1.385  0.020  1.385
 A1M  C5   C6   aromatic  1.395  0.020  1.395
 A1M  C3   C2   aromatic  1.387  0.020  1.387
 A1M  C6   C7   aromatic  1.382  0.020  1.382
 A1M  C2   C7   aromatic  1.390  0.020  1.390
 A1M  C2   S1   single    1.779  0.020  1.779
 A1M  O8   S1   double    1.454  0.020  1.454
 A1M  C12  B13  single    1.599  0.020  1.599
 A1M  C12  N11  single    1.459  0.020  1.459
 A1M  S1   N11  single    1.631  0.020  1.631
 A1M  S1   O10  double    1.455  0.020  1.455
 A1M  B13  O15  single    1.349  0.020  1.349
 A1M  B13  O14  single    1.359  0.020  1.359
 A1M  O14  P1   single    1.721  0.020  1.721
 A1M  P1   O4   deloc     1.512  0.020  1.512
 A1M  P1   O2   deloc     1.512  0.020  1.512
 A1M  P1   O5   deloc     1.552  0.020  1.552
 A1M  N    H1   single    0.860  0.020  1.020
 A1M  N11  H2   single    0.890  0.020  1.040
 A1M  C12  H3   single    0.970  0.020  1.090
 A1M  C12  H4   single    0.970  0.020  1.090
 A1M  O15  H5   single    0.850  0.020  0.980
 A1M  C7   H6   single    0.930  0.020  1.080
 A1M  C6   H7   single    0.930  0.020  1.080
 A1M  C4   H8   single    0.930  0.020  1.080
 A1M  C3   H9   single    0.930  0.020  1.080

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
 A1M  H1   N    N35  120.19  3.000
 A1M  H1   N    C32  130.69  3.000
 A1M  N35  N    C32  109.12  3.000
 A1M  H2   N11  C12  115.36  3.000
 A1M  H2   N11  S1   112.70  3.000
 A1M  C12  N11  S1   120.26  3.000
 A1M  H4   C12  H3   106.54  3.000
 A1M  H4   C12  B13  109.95  3.000
 A1M  H3   C12  B13  108.08  3.000
 A1M  H4   C12  N11  109.18  3.000
 A1M  H3   C12  N11  111.77  3.000
 A1M  B13  C12  N11  111.21  3.000
 A1M  O14  B13  O15  123.61  3.000
 A1M  O14  B13  C12  116.71  3.000
 A1M  O15  B13  C12  119.65  3.000
 A1M  H5   O15  B13  104.05  3.000
 A1M  P1   O14  B13  124.20  3.000
 A1M  C3   C2   C7   121.02  3.000
 A1M  C7   C2   S1   119.15  3.000
 A1M  C3   C2   S1   119.82  3.000
 A1M  H6   C7   C6   119.48  3.000
 A1M  H6   C7   C2   121.15  3.000
 A1M  C6   C7   C2   119.37  3.000
 A1M  H7   C6   C5   120.17  3.000
 A1M  H7   C6   C7   119.57  3.000
 A1M  C5   C6   C7   120.25  3.000
 A1M  C32  C5   C4   121.32  3.000
 A1M  C4   C5   C6   119.74  3.000
 A1M  C32  C5   C6   118.94  3.000
 A1M  H8   C4   C3   118.34  3.000
 A1M  H8   C4   C5   121.38  3.000
 A1M  C3   C4   C5   120.28  3.000
 A1M  H9   C3   C4   119.47  3.000
 A1M  H9   C3   C2   121.19  3.000
 A1M  C4   C3   C2   119.34  3.000
 A1M  N33  C32  C5   126.35  3.000
 A1M  C5   C32  N    126.83  3.000
 A1M  N33  C32  N    106.81  3.000
 A1M  N34  N35  N    106.42  3.000
 A1M  N33  N34  N35  111.16  3.000
 A1M  N34  N33  C32  106.49  3.000
 A1M  O5   P1   O4   114.00  3.000
 A1M  O5   P1   O2   113.95  3.000
 A1M  O4   P1   O2   116.74  3.000
 A1M  O5   P1   O14  102.32  3.000
 A1M  O2   P1   O14  103.77  3.000
 A1M  O4   P1   O14  103.69  3.000
 A1M  C2   S1   N11  106.85  3.000
 A1M  N11  S1   O8   107.88  3.000
 A1M  C2   S1   O8   106.92  3.000
 A1M  N11  S1   O10  106.77  3.000
 A1M  O8   S1   O10  120.01  3.000
 A1M  C2   S1   O10  107.76  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
 A1M  CONST_01  N33  N34  N35  N       0.00   0.0  0
 A1M  CONST_02  N34  N33  C32  N       0.00   0.0  0
 A1M  CONST_03  C4   C5   C32  N       0.00   0.0  0
 A1M  CONST_04  C6   C5   C32  N     180.00   0.0  0
 A1M  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 A1M  CONST_06  C5   C6   C7   C2      0.00   0.0  0
 A1M  CONST_07  C32  C5   C6   C7    180.00   0.0  0
 A1M  CONST_08  C4   C5   C6   C7      0.00   0.0  0
 A1M  CONST_09  C4   C3   C2   C7      0.00   0.0  0
 A1M  CONST_10  N33  C32  C5   C6      0.00   0.0  0
 A1M  CONST_11  C3   C4   C5   C6      0.00   0.0  0
 A1M  CONST_12  C3   C2   C7   C6      0.00   0.0  0
 A1M  CONST_13  N35  N    C32  C5    180.00   0.0  0
 A1M  CONST_14  N34  N33  C32  C5    180.00   0.0  0
 A1M  CONST_15  N33  C32  C5   C4    180.00   0.0  0
 A1M  CONST_16  C32  C5   C4   C3    180.00   0.0  0
 A1M  CONST_17  N34  N35  N    C32     0.00   0.0  0
 A1M  CONST_18  N35  N34  N33  C32     0.00   0.0  0
 A1M  CONST_19  N33  C32  N    N35     0.00   0.0  0
 A1M  CONST_20  C4   C3   C2   S1    180.00   0.0  0
 A1M  CONST_21  C6   C7   C2   S1    180.00   0.0  0
 A1M  CONST_22  H8   C4   C3   C2    180.00   0.0  0
 A1M  CONST_23  H7   C6   C7   C2    180.00   0.0  0
 A1M  CONST_24  H9   C3   C2   C7    180.00   0.0  0
 A1M  CONST_25  H1   N    C32  C5      0.00   0.0  0
 A1M  CONST_26  H6   C7   C6   C5    180.00   0.0  0
 A1M  Var_01    C3   C2   S1   O10   149.75  30.0  2
 A1M  Var_02    C2   S1   N11  C12    61.28  30.0  1
 A1M  Var_03    B13  C12  N11  S1   -175.43  30.0  1
 A1M  Var_04    O15  B13  C12  N11     8.90  30.0  3
 A1M  Var_05    O4   P1   O14  B13  -117.46  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
 A1M  plan-1  N    0.020
 A1M  plan-1  C5   0.020
 A1M  plan-1  C32  0.020
 A1M  plan-1  N35  0.020
 A1M  plan-1  N34  0.020
 A1M  plan-1  N33  0.020
 A1M  plan-1  H1   0.020
 A1M  plan-2  C2   0.020
 A1M  plan-2  C7   0.020
 A1M  plan-2  C6   0.020
 A1M  plan-2  C5   0.020
 A1M  plan-2  C4   0.020
 A1M  plan-2  C3   0.020
 A1M  plan-2  C32  0.020
 A1M  plan-2  H6   0.020
 A1M  plan-2  H7   0.020
 A1M  plan-2  H8   0.020
 A1M  plan-2  H9   0.020
 A1M  plan-2  S1   0.020

