# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 19:57:50 2021
#   Inital geometry file: a 64 line input string
#   Ligand name: ~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(=O)Nc1nnn(CC)n1
#
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
 S7S  S7S  ~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)butanamide  ligand  26  13  .  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_S7S
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
 S7S  N1   N  N     0  -0.371  38.9280   0.3457  76.3912
 S7S  N3   N  NR5   0  -0.076  40.9372   0.1226  76.8803
 S7S  C4   C  CR5   0   0.635  39.6709   1.2937  75.7995
 S7S  C5   C  CH2   0  -0.288  42.1415  -0.3991  77.5039
 S7S  C6   C  CH3   0  -0.667  42.6903   0.5475  78.5541
 S7S  N    N  NH1   0  -0.722  39.0896   2.2350  74.9898
 S7S  C    C  CH3   0  -0.665  38.5173   5.9961  71.8708
 S7S  O    O  O     0  -0.443  40.9258   3.4228  74.4020
 S7S  C1   C  CH2   0  -0.422  39.5059   5.1425  72.6530
 S7S  C2   C  CH2   0  -0.588  38.7927   4.1320  73.5370
 S7S  C3   C  C     0   0.558  39.7282   3.2535  74.3330
 S7S  N2   N  N     0  -0.057  39.7612  -0.3792  77.0701
 S7S  N4   N  N     0  -0.297  40.9493   1.1784  76.0934
 S7S  H1   H  HCH2  0   0.279  41.8690  -1.3589  77.9364
 S7S  H2   H  HCH2  0   0.279  42.8676  -0.5764  76.7121
 S7S  H3   H  HCH3  0   0.251  43.5991   0.1206  78.9755
 S7S  H4   H  HCH3  0   0.245  42.9402   1.5163  78.1246
 S7S  H5   H  HCH3  0   0.243  41.9764   0.6956  79.3634
 S7S  H6   H  HNH1  0   0.427  38.0898   2.1461  74.8812
 S7S  H7   H  HCH3  0   0.233  39.0360   6.7096  71.2303
 S7S  H8   H  HCH3  0   0.221  37.8792   5.3821  71.2332
 S7S  H9   H  HCH3  0   0.221  37.8677   6.5631  72.5395
 S7S  H10  H  HCH2  0   0.228  40.1684   4.6204  71.9591
 S7S  H11  H  HCH2  0   0.229  40.1417   5.7858  73.2640
 S7S  H12  H  HCH2  0   0.279  38.1330   4.6479  74.2440
 S7S  H13  H  HCH2  0   0.270  38.1375   3.4949  72.9345

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
 S7S  C   C1   single    1.523  0.020  1.523
 S7S  C1  C2   single    1.520  0.020  1.520
 S7S  C2  C3   single    1.510  0.020  1.510
 S7S  C3  O    double    1.212  0.020  1.212
 S7S  C3  N    single    1.370  0.020  1.370
 S7S  N   C4   single    1.371  0.020  1.371
 S7S  C4  N4   aromatic  1.317  0.020  1.317
 S7S  C4  N1   aromatic  1.342  0.020  1.342
 S7S  N4  N3   aromatic  1.317  0.020  1.317
 S7S  N1  N2   aromatic  1.296  0.020  1.296
 S7S  N3  C5   single    1.453  0.020  1.453
 S7S  N3  N2   aromatic  1.293  0.020  1.293
 S7S  C5  C6   single    1.517  0.020  1.517
 S7S  C5  H1   single    0.970  0.020  1.090
 S7S  C5  H2   single    0.970  0.020  1.090
 S7S  C6  H3   single    0.970  0.020  1.090
 S7S  C6  H4   single    0.970  0.020  1.090
 S7S  C6  H5   single    0.970  0.020  1.090
 S7S  N   H6   single    0.860  0.020  1.020
 S7S  C   H7   single    0.970  0.020  1.090
 S7S  C   H8   single    0.970  0.020  1.090
 S7S  C   H9   single    0.970  0.020  1.090
 S7S  C1  H10  single    0.970  0.020  1.090
 S7S  C1  H11  single    0.970  0.020  1.090
 S7S  C2  H12  single    0.970  0.020  1.090
 S7S  C2  H13  single    0.970  0.020  1.090

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
 S7S  N2   N1  C4   105.67  3.000
 S7S  N4   N3  N2   114.04  3.000
 S7S  N2   N3  C5   123.47  3.000
 S7S  N4   N3  C5   122.47  3.000
 S7S  N4   C4  N    127.13  3.000
 S7S  N4   C4  N1   112.16  3.000
 S7S  N    C4  N1   120.71  3.000
 S7S  H2   C5  H1   108.22  3.000
 S7S  H2   C5  C6   111.33  3.000
 S7S  H1   C5  C6   111.48  3.000
 S7S  H2   C5  N3   107.40  3.000
 S7S  H1   C5  N3   106.26  3.000
 S7S  C6   C5  N3   111.90  3.000
 S7S  H5   C6  H4   108.81  3.000
 S7S  H5   C6  H3   108.22  3.000
 S7S  H4   C6  H3   108.06  3.000
 S7S  H5   C6  C5   111.23  3.000
 S7S  H4   C6  C5   111.42  3.000
 S7S  H3   C6  C5   108.98  3.000
 S7S  H6   N   C3   118.40  3.000
 S7S  H6   N   C4   115.02  3.000
 S7S  C3   N   C4   126.58  3.000
 S7S  H9   C   H8   107.60  3.000
 S7S  H9   C   H7   107.65  3.000
 S7S  H8   C   H7   107.65  3.000
 S7S  H9   C   C1   111.29  3.000
 S7S  H8   C   C1   111.37  3.000
 S7S  H7   C   C1   111.09  3.000
 S7S  H11  C1  H10  106.50  3.000
 S7S  H11  C1  C2   109.85  3.000
 S7S  H10  C1  C2   109.65  3.000
 S7S  H11  C1  C    109.60  3.000
 S7S  H10  C1  C    109.60  3.000
 S7S  C2   C1  C    111.52  3.000
 S7S  H13  C2  H12  105.59  3.000
 S7S  H13  C2  C3   108.80  3.000
 S7S  H12  C2  C3   107.86  3.000
 S7S  H13  C2  C1   110.34  3.000
 S7S  H12  C2  C1   110.16  3.000
 S7S  C3   C2  C1   113.73  3.000
 S7S  C2   C3  O    124.13  3.000
 S7S  O    C3  N    122.51  3.000
 S7S  C2   C3  N    113.36  3.000
 S7S  N3   N2  N1   106.91  3.000
 S7S  C4   N4  N3   101.23  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
 S7S  CONST_01  N3  N4  C4  N1     0.00   0.0  0
 S7S  CONST_02  N4  N3  N2  N1     0.00   0.0  0
 S7S  CONST_03  C4  N1  N2  N3     0.00   0.0  0
 S7S  CONST_04  N2  N3  N4  C4     0.00   0.0  0
 S7S  CONST_05  N4  C4  N1  N2     0.00   0.0  0
 S7S  CONST_06  C5  N3  N2  N1   180.00   0.0  0
 S7S  CONST_07  N   C4  N4  N3   180.00   0.0  0
 S7S  CONST_08  C5  N3  N4  C4   180.00   0.0  0
 S7S  CONST_09  N2  N1  C4  N    180.00   0.0  0
 S7S  CONST_10  C3  N   C4  N1   180.00   0.0  0
 S7S  CONST_11  N4  C4  N   C3     0.00   0.0  0
 S7S  CONST_12  H6  N   C4  N1     0.00   0.0  0
 S7S  CONST_13  C2  C3  N   C4   180.00   0.0  0
 S7S  CONST_14  O   C3  N   C4     0.00   0.0  0
 S7S  Var_01    N4  N3  C5  C6    68.24  30.0  1
 S7S  Var_02    H3  C6  C5  N3  -178.92  30.0  3
 S7S  Var_03    C1  C2  C3  N   -171.95  30.0  1
 S7S  Var_04    C3  C2  C1  C    179.77  30.0  3
 S7S  Var_05    H7  C   C1  C2  -179.30  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
 S7S  plan-1  N1  0.020
 S7S  plan-1  N3  0.020
 S7S  plan-1  C4  0.020
 S7S  plan-1  C5  0.020
 S7S  plan-1  N   0.020
 S7S  plan-1  N2  0.020
 S7S  plan-1  N4  0.020
 S7S  plan-2  C4  0.020
 S7S  plan-2  N   0.020
 S7S  plan-2  O   0.020
 S7S  plan-2  C2  0.020
 S7S  plan-2  C3  0.020
 S7S  plan-2  H6  0.020

