# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 23:39:12 2021
#   Inital geometry file: a 80 line input string
#   Ligand name: 3-ethoxy-~{N}-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1cccc(c1)C(=O)Nc2nnn(C)n2
#
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
 S8J  S8J  3-ethoxy-~{N}-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide  ligand  31  18  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_S8J
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
 S8J  N1   N  N     0  -0.316  38.4050   3.8442  74.1603
 S8J  N3   N  NR5   0  -0.068  38.4823   4.8289  72.3266
 S8J  C4   C  CR16  0  -0.227  38.6433  -0.1774  73.1845
 S8J  C5   C  CR16  0  -0.289  39.5235   0.8653  73.4455
 S8J  C6   C  CR6   0  -0.041  39.8001   1.1980  74.7643
 S8J  C7   C  CR16  0  -0.411  39.2191   0.4936  75.8167
 S8J  C8   C  C     0   0.503  40.8025   2.2487  75.0979
 S8J  C10  C  CH3   0  -0.499  38.0395   5.5719  71.1684
 S8J  N    N  NH1   0  -0.712  40.7634   3.4040  74.3670
 S8J  C    C  CH3   0  -0.682  37.0986  -1.9110  78.6905
 S8J  C1   C  CH2   0  -0.193  37.9392  -0.9727  77.8587
 S8J  C2   C  CR6   0   0.404  38.3172  -0.5302  75.5460
 S8J  C3   C  CR16  0  -0.341  38.0364  -0.8651  74.2181
 S8J  C9   C  CR5   0   0.590  39.6605   3.8974  73.6993
 S8J  N2   N  N     0  -0.062  37.6774   4.4290  73.2641
 S8J  N4   N  N     0  -0.276  39.7363   4.5168  72.5402
 S8J  O1   O  O     0  -0.435  41.6519   2.0758  75.9484
 S8J  H1   H  HCR6  0   0.266  38.4297  -0.4574  72.1615
 S8J  H2   H  HCR6  0   0.268  39.9971   1.3874  72.6247
 S8J  H3   H  HCR6  0   0.288  39.4686   0.7696  76.8321
 S8J  H4   H  HCH3  0   0.281  36.9550   5.5665  71.1595
 S8J  H5   H  HCH3  0   0.282  38.4030   6.5946  71.2275
 S8J  H6   H  HCH3  0   0.282  38.4186   5.0966  70.2687
 S8J  H7   H  HNH1  0   0.425  41.5367   4.0431  74.4987
 S8J  H8   H  HCH3  0   0.239  37.2843  -1.7203  79.7470
 S8J  H9   H  HCH3  0   0.236  36.0345  -1.7638  78.5059
 S8J  H10  H  HCH3  0   0.236  37.3468  -2.9533  78.4904
 S8J  H11  H  HCH2  0   0.227  39.0027  -1.1156  78.0771
 S8J  H12  H  HCH2  0   0.227  37.6903   0.0684  78.0894
 S8J  H13  H  HCR6  0   0.269  37.3443  -1.6715  74.0100
 S8J  O    O  O2    0  -0.470  37.6807  -1.2473  76.4872

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
 S8J  C10  N3   single    1.446  0.020  1.446
 S8J  N3   N2   aromatic  1.299  0.020  1.299
 S8J  N3   N4   aromatic  1.310  0.020  1.310
 S8J  N2   N1   aromatic  1.294  0.020  1.294
 S8J  N1   C9   aromatic  1.338  0.020  1.338
 S8J  N4   C9   aromatic  1.316  0.020  1.316
 S8J  C9   N    single    1.380  0.020  1.380
 S8J  C4   C5   aromatic  1.389  0.020  1.389
 S8J  C4   C3   aromatic  1.382  0.020  1.382
 S8J  C5   C6   aromatic  1.388  0.020  1.388
 S8J  N    C8   single    1.368  0.020  1.368
 S8J  C3   C2   aromatic  1.398  0.020  1.398
 S8J  C6   C8   single    1.490  0.020  1.490
 S8J  C6   C7   aromatic  1.393  0.020  1.393
 S8J  C8   O1   double    1.214  0.020  1.214
 S8J  C2   C7   aromatic  1.391  0.020  1.391
 S8J  C2   O    single    1.344  0.020  1.344
 S8J  O    C1   single    1.422  0.020  1.422
 S8J  C1   C    single    1.510  0.020  1.510
 S8J  C4   H1   single    0.930  0.020  1.080
 S8J  C5   H2   single    0.930  0.020  1.080
 S8J  C7   H3   single    0.930  0.020  1.080
 S8J  C10  H4   single    0.970  0.020  1.090
 S8J  C10  H5   single    0.970  0.020  1.090
 S8J  C10  H6   single    0.970  0.020  1.090
 S8J  N    H7   single    0.860  0.020  1.020
 S8J  C    H8   single    0.970  0.020  1.090
 S8J  C    H9   single    0.970  0.020  1.090
 S8J  C    H10  single    0.970  0.020  1.090
 S8J  C1   H11  single    0.970  0.020  1.090
 S8J  C1   H12  single    0.970  0.020  1.090
 S8J  C3   H13  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
 S8J  N2   N1   C9   105.72  3.000
 S8J  N4   N3   N2   113.72  3.000
 S8J  N4   N3   C10  123.12  3.000
 S8J  N2   N3   C10  123.14  3.000
 S8J  H1   C4   C3   119.46  3.000
 S8J  H1   C4   C5   119.80  3.000
 S8J  C3   C4   C5   120.74  3.000
 S8J  H2   C5   C6   121.20  3.000
 S8J  H2   C5   C4   119.80  3.000
 S8J  C6   C5   C4   118.99  3.000
 S8J  C8   C6   C7   117.90  3.000
 S8J  C7   C6   C5   120.89  3.000
 S8J  C8   C6   C5   121.05  3.000
 S8J  H3   C7   C2   121.35  3.000
 S8J  H3   C7   C6   118.94  3.000
 S8J  C2   C7   C6   119.70  3.000
 S8J  O1   C8   N    120.96  3.000
 S8J  O1   C8   C6   121.80  3.000
 S8J  N    C8   C6   117.19  3.000
 S8J  H6   C10  H5   109.88  3.000
 S8J  H6   C10  H4   109.88  3.000
 S8J  H5   C10  H4   109.85  3.000
 S8J  H6   C10  N3   109.38  3.000
 S8J  H5   C10  N3   109.73  3.000
 S8J  H4   C10  N3   108.08  3.000
 S8J  H7   N    C9   116.60  3.000
 S8J  H7   N    C8   116.25  3.000
 S8J  C9   N    C8   125.68  3.000
 S8J  H10  C    H9   108.69  3.000
 S8J  H10  C    H8   107.85  3.000
 S8J  H9   C    H8   107.87  3.000
 S8J  H10  C    C1   111.50  3.000
 S8J  H9   C    C1   111.49  3.000
 S8J  H8   C    C1   109.31  3.000
 S8J  H12  C1   H11  107.62  3.000
 S8J  H12  C1   O    110.21  3.000
 S8J  H11  C1   O    110.10  3.000
 S8J  H12  C1   C    110.38  3.000
 S8J  H11  C1   C    110.47  3.000
 S8J  O    C1   C    108.06  3.000
 S8J  C3   C2   O    116.25  3.000
 S8J  O    C2   C7   124.31  3.000
 S8J  C3   C2   C7   119.43  3.000
 S8J  H13  C3   C2   119.30  3.000
 S8J  H13  C3   C4   120.49  3.000
 S8J  C2   C3   C4   120.21  3.000
 S8J  N4   C9   N    123.23  3.000
 S8J  N    C9   N1   124.65  3.000
 S8J  N4   C9   N1   112.08  3.000
 S8J  N3   N2   N1   106.89  3.000
 S8J  C9   N4   N3   101.57  3.000
 S8J  C2   O    C1   119.10  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
 S8J  CONST_01  N4   N3   N2  N1     0.00   0.0  0
 S8J  CONST_02  N3   N4   C9  N1     0.00   0.0  0
 S8J  CONST_03  C9   N1   N2  N3     0.00   0.0  0
 S8J  CONST_04  C7   C6   C5  C4     0.00   0.0  0
 S8J  CONST_05  C7   C2   C3  C4     0.00   0.0  0
 S8J  CONST_06  C2   C3   C4  C5     0.00   0.0  0
 S8J  CONST_07  C2   C7   C6  C5     0.00   0.0  0
 S8J  CONST_08  C3   C4   C5  C6     0.00   0.0  0
 S8J  CONST_09  C3   C2   C7  C6     0.00   0.0  0
 S8J  CONST_10  N2   N3   N4  C9     0.00   0.0  0
 S8J  CONST_11  N4   C9   N1  N2     0.00   0.0  0
 S8J  CONST_12  C10  N3   N2  N1   180.00   0.0  0
 S8J  CONST_13  N    C9   N4  N3   180.00   0.0  0
 S8J  CONST_14  C8   C6   C5  C4   180.00   0.0  0
 S8J  CONST_15  O    C2   C3  C4   180.00   0.0  0
 S8J  CONST_16  O    C2   C7  C6   180.00   0.0  0
 S8J  CONST_17  C2   C7   C6  C8   180.00   0.0  0
 S8J  CONST_18  C9   N4   N3  C10  180.00   0.0  0
 S8J  CONST_19  N2   N1   C9  N    180.00   0.0  0
 S8J  CONST_20  H13  C3   C4  C5   180.00   0.0  0
 S8J  CONST_21  H3   C7   C6  C5   180.00   0.0  0
 S8J  CONST_22  H1   C4   C5  C6   180.00   0.0  0
 S8J  CONST_23  H2   C5   C6  C7   180.00   0.0  0
 S8J  Var_01    N    C8   C6  C5    44.17  30.0  2
 S8J  Var_02    C3   C2   O   C1   178.93  30.0  2
 S8J  Var_03    H4   C10  N3  N2    -9.50  30.0  2
 S8J  Var_04    H11  C1   O   C2   -59.39  30.0  3
 S8J  Var_05    H8   C    C1  O    179.78  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
 S8J  plan-1  N1   0.020
 S8J  plan-1  N3   0.020
 S8J  plan-1  C10  0.020
 S8J  plan-1  N    0.020
 S8J  plan-1  C9   0.020
 S8J  plan-1  N2   0.020
 S8J  plan-1  N4   0.020
 S8J  plan-2  C4   0.020
 S8J  plan-2  C5   0.020
 S8J  plan-2  C6   0.020
 S8J  plan-2  C7   0.020
 S8J  plan-2  C8   0.020
 S8J  plan-2  C2   0.020
 S8J  plan-2  C3   0.020
 S8J  plan-2  H1   0.020
 S8J  plan-2  H2   0.020
 S8J  plan-2  H3   0.020
 S8J  plan-2  H13  0.020
 S8J  plan-2  O    0.020
 S8J  plan-3  C6   0.020
 S8J  plan-3  C8   0.020
 S8J  plan-3  N    0.020
 S8J  plan-3  C9   0.020
 S8J  plan-3  O1   0.020
 S8J  plan-3  H7   0.020

