# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 14:28:20 2022
#   Inital geometry file: a 86 line input string
#   Ligand name: ~{N}-oxidanyl-4-[(5-thiophen-2-yl-1,2,3,4-tetrazol-1-yl)methyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)c1ccc(Cn2nnnc2c3sccc3)cc1
#
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
 UZW  UZW  "~{N}-oxidanyl-4-[(5-thiophen-2-yl-1,2,3,4-tetrazol-1-yl)methyl]benzamide"
  ligand  32  21  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UZW
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
 UZW  C4   C  CR16  0  -0.264  -4.0089  -20.9368  12.8687
 UZW  C5   C  CR6   0   0.056  -5.1691  -21.5467  13.3285
 UZW  C6   C  CH2   0  -0.370  -6.4561  -21.5074  12.5451
 UZW  C11  C  CR15  0  -0.453  -5.0715  -26.1274   9.9938
 UZW  C7   C  CR5   0   0.535  -5.8848  -22.3664  10.2202
 UZW  C8   C  CR5   0  -0.223  -5.5894  -23.7605  10.4322
 UZW  C9   C  CR15  0  -0.212  -5.4273  -24.4873  11.5818
 UZW  C10  C  CR15  0  -0.166  -5.1312  -25.8474  11.3261
 UZW  C12  C  CR16  0  -0.271  -5.1536  -22.1853  14.5657
 UZW  C13  C  CR16  0  -0.257  -3.9991  -22.2189  15.3274
 UZW  N1   N  NH1   0  -0.373  -0.8452  -20.5895  15.7069
 UZW  N2   N  NR5   0  -0.371  -6.2557  -21.4376  11.1144
 UZW  C3   C  CR16  0  -0.260  -2.8533  -20.9609  13.6353
 UZW  N3   N  N     0  -0.073  -6.4311  -20.2898  10.4655
 UZW  O1   O  O     0  -0.458  -1.3469  -22.6943  16.3629
 UZW  C1   C  C     0   0.484  -1.6077  -21.6973  15.7127
 UZW  O2   O  OH1   0  -0.535   0.3882  -20.6007  16.2781
 UZW  C2   C  CR6   0  -0.059  -2.8398  -21.5954  14.8739
 UZW  N4   N  N     0  -0.132  -6.1876  -20.5142   9.2381
 UZW  N5   N  N     0  -0.344  -5.8469  -21.7811   9.0408
 UZW  S1   S  S2    0   0.275  -5.3715  -24.7496   9.0344
 UZW  H1   H  HCR6  0   0.265  -3.9838  -20.4399  11.9072
 UZW  H2   H  HCH2  0   0.324  -7.0362  -20.6241  12.8136
 UZW  H3   H  HCH2  0   0.303  -7.0802  -22.3736  12.7685
 UZW  H5   H  HCR5  0   0.282  -5.4955  -24.0842  12.5804
 UZW  H6   H  HCR5  0   0.279  -4.9676  -26.5816  12.1009
 UZW  H7   H  HCR6  0   0.273  -6.0497  -22.6715  14.9329
 UZW  H8   H  HCR6  0   0.268  -4.0028  -22.7313  16.2803
 UZW  H9   H  HNH1  0   0.422  -1.0762  -19.7501  15.1954
 UZW  H10  H  HCR6  0   0.271  -1.9586  -20.4997  13.2367
 UZW  H11  H  HOH1  0   0.476   0.2705  -20.3098  17.1928
 UZW  H4   H  HCR5  0   0.307  -4.8648  -27.0780   9.5262

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
 UZW  N5   N4   aromatic  1.327  0.020  1.327
 UZW  N5   C7   aromatic  1.317  0.020  1.317
 UZW  S1   C11  aromatic  1.706  0.020  1.706
 UZW  S1   C8   aromatic  1.726  0.020  1.726
 UZW  N4   N3   aromatic  1.271  0.020  1.271
 UZW  C11  C10  aromatic  1.363  0.020  1.363
 UZW  C7   C8   single    1.441  0.020  1.441
 UZW  C7   N2   aromatic  1.342  0.020  1.342
 UZW  C8   C9   aromatic  1.370  0.020  1.370
 UZW  N3   N2   aromatic  1.330  0.020  1.330
 UZW  C10  C9   aromatic  1.415  0.020  1.415
 UZW  N2   C6   single    1.446  0.020  1.446
 UZW  C6   C5   single    1.507  0.020  1.507
 UZW  C4   C5   aromatic  1.389  0.020  1.389
 UZW  C4   C3   aromatic  1.387  0.020  1.387
 UZW  C5   C12  aromatic  1.392  0.020  1.392
 UZW  C3   C2   aromatic  1.392  0.020  1.392
 UZW  C12  C13  aromatic  1.384  0.020  1.384
 UZW  C2   C13  aromatic  1.392  0.020  1.392
 UZW  C2   C1   single    1.494  0.020  1.494
 UZW  N1   C1   single    1.345  0.020  1.345
 UZW  N1   O2   single    1.359  0.020  1.359
 UZW  C1   O1   double    1.218  0.020  1.218
 UZW  C4   H1   single    0.930  0.020  1.080
 UZW  C6   H2   single    0.970  0.020  1.090
 UZW  C6   H3   single    0.970  0.020  1.090
 UZW  C11  H4   single    0.930  0.020  1.080
 UZW  C9   H5   single    0.930  0.020  1.080
 UZW  C10  H6   single    0.930  0.020  1.080
 UZW  C12  H7   single    0.930  0.020  1.080
 UZW  C13  H8   single    0.930  0.020  1.080
 UZW  N1   H9   single    0.860  0.020  1.020
 UZW  C3   H10  single    0.930  0.020  1.080
 UZW  O2   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
 UZW  H1   C4   C3   118.66  3.000
 UZW  H1   C4   C5   120.99  3.000
 UZW  C3   C4   C5   120.36  3.000
 UZW  C12  C5   C6   118.90  3.000
 UZW  C12  C5   C4   119.09  3.000
 UZW  C6   C5   C4   121.99  3.000
 UZW  H3   C6   H2   106.77  3.000
 UZW  H3   C6   N2   108.68  3.000
 UZW  H2   C6   N2   106.15  3.000
 UZW  H3   C6   C5   111.19  3.000
 UZW  H2   C6   C5   110.33  3.000
 UZW  N2   C6   C5   113.39  3.000
 UZW  H4   C11  S1   120.09  3.000
 UZW  H4   C11  C10  127.80  3.000
 UZW  S1   C11  C10  112.10  3.000
 UZW  N5   C7   N2   107.28  3.000
 UZW  N2   C7   C8   128.94  3.000
 UZW  N5   C7   C8   123.77  3.000
 UZW  S1   C8   C9   111.14  3.000
 UZW  C9   C8   C7   131.39  3.000
 UZW  S1   C8   C7   117.46  3.000
 UZW  H5   C9   C10  122.65  3.000
 UZW  H5   C9   C8   124.82  3.000
 UZW  C10  C9   C8   112.52  3.000
 UZW  H6   C10  C9   123.74  3.000
 UZW  H6   C10  C11  123.72  3.000
 UZW  C9   C10  C11  112.54  3.000
 UZW  H7   C12  C13  119.51  3.000
 UZW  H7   C12  C5   119.84  3.000
 UZW  C13  C12  C5   120.64  3.000
 UZW  H8   C13  C2   120.12  3.000
 UZW  H8   C13  C12  119.58  3.000
 UZW  C2   C13  C12  120.31  3.000
 UZW  H9   N1   O2   115.29  3.000
 UZW  H9   N1   C1   123.87  3.000
 UZW  O2   N1   C1   120.39  3.000
 UZW  N3   N2   C7   107.98  3.000
 UZW  N3   N2   C6   120.39  3.000
 UZW  C7   N2   C6   131.62  3.000
 UZW  H10  C3   C2   120.93  3.000
 UZW  H10  C3   C4   118.53  3.000
 UZW  C2   C3   C4   120.52  3.000
 UZW  N4   N3   N2   107.07  3.000
 UZW  C2   C1   O1   122.14  3.000
 UZW  O1   C1   N1   123.71  3.000
 UZW  C2   C1   N1   114.14  3.000
 UZW  H11  O2   N1   106.53  3.000
 UZW  C1   C2   C3   122.60  3.000
 UZW  C1   C2   C13  118.25  3.000
 UZW  C3   C2   C13  119.07  3.000
 UZW  N5   N4   N3   111.18  3.000
 UZW  N4   N5   C7   106.49  3.000
 UZW  C8   S1   C11   91.69  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
 UZW  CONST_01  C13  C12  C5   C4      0.00   0.0  0
 UZW  CONST_02  C13  C2   C3   C4      0.00   0.0  0
 UZW  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 UZW  CONST_04  C2   C13  C12  C5      0.00   0.0  0
 UZW  CONST_05  C7   C8   S1   C11   180.00   0.0  0
 UZW  CONST_06  C9   C8   S1   C11     0.00   0.0  0
 UZW  CONST_07  C8   C9   C10  C11     0.00   0.0  0
 UZW  CONST_08  N3   N4   N5   C7      0.00   0.0  0
 UZW  CONST_09  C10  C9   C8   C7    180.00   0.0  0
 UZW  CONST_10  N4   N3   N2   C7      0.00   0.0  0
 UZW  CONST_11  C10  C11  S1   C8      0.00   0.0  0
 UZW  CONST_12  N4   N5   C7   C8    180.00   0.0  0
 UZW  CONST_13  N3   N2   C7   C8    180.00   0.0  0
 UZW  CONST_14  N5   C7   C8   C9    180.00   0.0  0
 UZW  CONST_15  N2   C7   C8   C9      0.00   0.0  0
 UZW  CONST_16  S1   C11  C10  C9      0.00   0.0  0
 UZW  CONST_17  S1   C8   C9   C10     0.00   0.0  0
 UZW  CONST_18  C3   C4   C5   C12     0.00   0.0  0
 UZW  CONST_19  C3   C2   C13  C12     0.00   0.0  0
 UZW  CONST_20  N4   N5   C7   N2      0.00   0.0  0
 UZW  CONST_21  S1   C8   C7   N2    180.00   0.0  0
 UZW  CONST_22  N5   N4   N3   N2      0.00   0.0  0
 UZW  CONST_23  N5   C7   N2   N3      0.00   0.0  0
 UZW  CONST_24  S1   C8   C7   N5      0.00   0.0  0
 UZW  CONST_25  C1   C2   C3   C4    180.00   0.0  0
 UZW  CONST_26  N5   C7   N2   C6    180.00   0.0  0
 UZW  CONST_27  C8   C7   N2   C6      0.00   0.0  0
 UZW  CONST_28  N4   N3   N2   C6    180.00   0.0  0
 UZW  CONST_29  C3   C4   C5   C6    180.00   0.0  0
 UZW  CONST_30  C13  C12  C5   C6    180.00   0.0  0
 UZW  CONST_31  C1   C2   C13  C12   180.00   0.0  0
 UZW  CONST_32  H7   C12  C5   C4    180.00   0.0  0
 UZW  CONST_33  H10  C3   C4   C5    180.00   0.0  0
 UZW  CONST_34  H8   C13  C12  C5    180.00   0.0  0
 UZW  CONST_35  H5   C9   C10  C11   180.00   0.0  0
 UZW  CONST_36  H5   C9   C8   C7      0.00   0.0  0
 UZW  CONST_37  H4   C11  S1   C8    180.00   0.0  0
 UZW  CONST_38  H6   C10  C9   C8    180.00   0.0  0
 UZW  CONST_39  H4   C11  C10  C9    180.00   0.0  0
 UZW  CONST_40  H1   C4   C5   C12   180.00   0.0  0
 UZW  CONST_41  H10  C3   C2   C13   180.00   0.0  0
 UZW  CONST_42  H8   C13  C2   C3    180.00   0.0  0
 UZW  CONST_43  H1   C4   C3   C2    180.00   0.0  0
 UZW  CONST_44  H7   C12  C13  C2    180.00   0.0  0
 UZW  CONST_45  H6   C10  C11  S1    180.00   0.0  0
 UZW  CONST_46  H5   C9   C8   S1    180.00   0.0  0
 UZW  CONST_47  C2   C1   N1   O2    180.00   0.0  0
 UZW  CONST_48  H9   N1   C1   C2      0.00   0.0  0
 UZW  CONST_49  O2   N1   C1   O1      0.00   0.0  0
 UZW  CONST_50  H9   N1   C1   O1    180.00   0.0  0
 UZW  Var_01    N2   C6   C5   C4     29.91  30.0  3
 UZW  Var_02    C7   N2   C6   C5     75.54  30.0  2
 UZW  Var_03    N3   N2   C6   C5   -103.72  30.0  2
 UZW  Var_04    N2   C6   C5   C12  -151.72  30.0  3
 UZW  Var_05    N1   C1   C2   C13  -143.82  30.0  2
 UZW  Var_06    O1   C1   C2   C13    34.63  30.0  2
 UZW  Var_07    C3   C2   C1   N1     39.39  30.0  2
 UZW  Var_08    O1   C1   C2   C3   -142.17  30.0  2
 UZW  Var_09    H2   C6   C5   C4    -89.00  30.0  3
 UZW  Var_10    H3   C6   C5   C4    152.73  30.0  3
 UZW  Var_11    H2   C6   N2   C7   -163.17  30.0  2
 UZW  Var_12    H3   C6   N2   C7    -48.65  30.0  2
 UZW  Var_13    H2   C6   C5   C12    89.36  30.0  3
 UZW  Var_14    H3   C6   C5   C12   -28.91  30.0  3
 UZW  Var_15    H2   C6   N2   N3     17.57  30.0  2
 UZW  Var_16    H3   C6   N2   N3    132.09  30.0  2

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
 UZW  plan-1  C6   0.020
 UZW  plan-1  C7   0.020
 UZW  plan-1  C8   0.020
 UZW  plan-1  N2   0.020
 UZW  plan-1  N3   0.020
 UZW  plan-1  N4   0.020
 UZW  plan-1  N5   0.020
 UZW  plan-2  C11  0.020
 UZW  plan-2  C7   0.020
 UZW  plan-2  C8   0.020
 UZW  plan-2  C9   0.020
 UZW  plan-2  C10  0.020
 UZW  plan-2  S1   0.020
 UZW  plan-2  H5   0.020
 UZW  plan-2  H6   0.020
 UZW  plan-2  H4   0.020
 UZW  plan-3  C4   0.020
 UZW  plan-3  C5   0.020
 UZW  plan-3  C6   0.020
 UZW  plan-3  C12  0.020
 UZW  plan-3  C13  0.020
 UZW  plan-3  C3   0.020
 UZW  plan-3  C1   0.020
 UZW  plan-3  C2   0.020
 UZW  plan-3  H1   0.020
 UZW  plan-3  H7   0.020
 UZW  plan-3  H8   0.020
 UZW  plan-3  H10  0.020
 UZW  plan-4  N1   0.020
 UZW  plan-4  O1   0.020
 UZW  plan-4  C1   0.020
 UZW  plan-4  O2   0.020
 UZW  plan-4  C2   0.020
 UZW  plan-4  H9   0.020

