# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 18:42:10 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 5-(pentylsulfanyl)-1H-1,2,4-triazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCSc1[nH]ncn1
#
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
 C9H  C9H  5-(pentylsulfanyl)-1H-1,2,4-triazole  ligand  24  11  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C9H
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
 C9H  CAA   C  CH3   0  -0.663   5.6458  -0.8058   0.0229
 C9H  CAB   C  CR15  0  -0.006  -3.4881  -1.4195  -0.0532
 C9H  CAC   C  CH2   0  -0.421   4.5037   0.2006   0.0271
 C9H  CAD   C  CH2   0  -0.407   3.1341  -0.4674  -0.0011
 C9H  CAE   C  CH2   0  -0.433   1.9906   0.5409   0.0040
 C9H  CAF   C  CH2   0  -0.548   0.6383  -0.1557  -0.0211
 C9H  NAG   N  N     0  -0.252  -4.2328  -0.3449  -0.0272
 C9H  NAH   N  NR15  0  -0.460  -3.3227   0.6387  -0.0089
 C9H  NAI   N  N     0  -0.461  -2.1554  -1.1875  -0.0536
 C9H  SAJ   S  S2    0   0.056  -0.6617   1.1185  -0.0082
 C9H  CAK   C  CR5   0   0.326  -2.0868   0.1258  -0.0250
 C9H  HAA   H  HCH3  0   0.218   5.5924  -1.4649   0.8910
 C9H  HAAA  H  HCH3  0   0.218   5.6139  -1.4327  -0.8700
 C9H  HAAB  H  HCH3  0   0.228   6.6166  -0.3095   0.0436
 C9H  HAC   H  HCH2  0   0.215   4.5766   0.8374   0.9143
 C9H  HACA  H  HCH2  0   0.215   4.5985   0.8684  -0.8344
 C9H  HAD   H  HCH2  0   0.218   3.0566  -1.1028  -0.8898
 C9H  HADA  H  HCH2  0   0.218   3.0363  -1.1340   0.8621
 C9H  HAE   H  HCH2  0   0.237   2.0661   1.1731   0.8933
 C9H  HAEA  H  HCH2  0   0.237   2.0832   1.2025  -0.8622
 C9H  HAF   H  HCH2  0   0.281   0.5265  -0.7639  -0.9184
 C9H  HAFA  H  HCH2  0   0.281   0.5102  -0.7979   0.8500
 C9H  HNAH  H  HNR5  0   0.432  -3.6092   1.6057   0.0147
 C9H  HAB   H  HCR5  0   0.274  -3.9123  -2.4118  -0.0730

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
 C9H  CAA  CAC   single    1.522  0.020  1.522
 C9H  CAB  NAG   aromatic  1.308  0.020  1.308
 C9H  CAB  NAI   aromatic  1.353  0.020  1.353
 C9H  CAC  CAD   single    1.524  0.020  1.524
 C9H  CAD  CAE   single    1.525  0.020  1.525
 C9H  CAE  CAF   single    1.521  0.020  1.521
 C9H  CAF  SAJ   single    1.820  0.020  1.820
 C9H  NAG  NAH   aromatic  1.340  0.020  1.340
 C9H  NAH  CAK   aromatic  1.338  0.020  1.338
 C9H  NAI  CAK   aromatic  1.315  0.020  1.315
 C9H  SAJ  CAK   single    1.737  0.020  1.737
 C9H  CAA  HAA   single    0.970  0.020  1.090
 C9H  CAA  HAAA  single    0.970  0.020  1.090
 C9H  CAA  HAAB  single    0.970  0.020  1.090
 C9H  CAB  HAB   single    0.930  0.020  1.080
 C9H  CAC  HAC   single    0.970  0.020  1.090
 C9H  CAC  HACA  single    0.970  0.020  1.090
 C9H  CAD  HAD   single    0.970  0.020  1.090
 C9H  CAD  HADA  single    0.970  0.020  1.090
 C9H  CAE  HAE   single    0.970  0.020  1.090
 C9H  CAE  HAEA  single    0.970  0.020  1.090
 C9H  CAF  HAF   single    0.970  0.020  1.090
 C9H  CAF  HAFA  single    0.970  0.020  1.090
 C9H  NAH  HNAH  single    0.860  0.020  1.020

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
 C9H  HAAB  CAA  HAAA  107.64  3.000
 C9H  HAAB  CAA  HAA   107.66  3.000
 C9H  HAAA  CAA  HAA   107.60  3.000
 C9H  HAAB  CAA  CAC   111.53  3.000
 C9H  HAAA  CAA  CAC   111.11  3.000
 C9H  HAA   CAA  CAC   111.12  3.000
 C9H  HAB   CAB  NAI   123.01  3.000
 C9H  HAB   CAB  NAG   122.14  3.000
 C9H  NAI   CAB  NAG   114.85  3.000
 C9H  HACA  CAC  HAC   106.09  3.000
 C9H  HACA  CAC  CAD   109.32  3.000
 C9H  HAC   CAC  CAD   109.26  3.000
 C9H  HACA  CAC  CAA   109.66  3.000
 C9H  HAC   CAC  CAA   109.69  3.000
 C9H  CAD   CAC  CAA   112.61  3.000
 C9H  HADA  CAD  HAD   106.27  3.000
 C9H  HADA  CAD  CAE   109.45  3.000
 C9H  HAD   CAD  CAE   109.47  3.000
 C9H  HADA  CAD  CAC   109.42  3.000
 C9H  HAD   CAD  CAC   109.44  3.000
 C9H  CAE   CAD  CAC   112.59  3.000
 C9H  HAEA  CAE  HAE   106.77  3.000
 C9H  HAEA  CAE  CAF   109.82  3.000
 C9H  HAE   CAE  CAF   109.84  3.000
 C9H  HAEA  CAE  CAD   109.51  3.000
 C9H  HAE   CAE  CAD   109.46  3.000
 C9H  CAF   CAE  CAD   111.33  3.000
 C9H  HAFA  CAF  HAF   108.50  3.000
 C9H  HAFA  CAF  SAJ   108.83  3.000
 C9H  HAF   CAF  SAJ   108.86  3.000
 C9H  HAFA  CAF  CAE   111.17  3.000
 C9H  HAF   CAF  CAE   111.12  3.000
 C9H  SAJ   CAF  CAE   108.31  3.000
 C9H  NAH   NAG  CAB   102.51  3.000
 C9H  HNAH  NAH  CAK   129.05  3.000
 C9H  HNAH  NAH  NAG   120.72  3.000
 C9H  CAK   NAH  NAG   110.23  3.000
 C9H  CAK   NAI  CAB   102.86  3.000
 C9H  CAK   SAJ  CAF   100.71  3.000
 C9H  SAJ   CAK  NAI   127.85  3.000
 C9H  SAJ   CAK  NAH   122.59  3.000
 C9H  NAI   CAK  NAH   109.56  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
 C9H  CONST_01  CAK   NAH  NAG  CAB     0.00   0.0  0
 C9H  CONST_02  NAH   CAK  NAI  CAB     0.00   0.0  0
 C9H  CONST_03  CAK   NAI  CAB  NAG     0.00   0.0  0
 C9H  CONST_04  NAI   CAK  NAH  NAG     0.00   0.0  0
 C9H  CONST_05  NAI   CAB  NAG  NAH     0.00   0.0  0
 C9H  CONST_06  SAJ   CAK  NAI  CAB   180.00   0.0  0
 C9H  CONST_07  SAJ   CAK  NAH  NAG   180.00   0.0  0
 C9H  CONST_08  HNAH  NAH  NAG  CAB   180.00   0.0  0
 C9H  CONST_09  HAB   CAB  NAG  NAH   180.00   0.0  0
 C9H  Var_01    NAH   CAK  SAJ  CAF   179.34  30.0  2
 C9H  Var_02    HAF   CAF  SAJ  CAK    59.55  30.0  1
 C9H  Var_03    CAE   CAD  CAC  CAA   179.96  30.0  3
 C9H  Var_04    CAF   CAE  CAD  CAC  -179.86  30.0  3
 C9H  Var_05    SAJ   CAF  CAE  CAD   179.83  30.0  3
 C9H  Var_06    HAA   CAA  CAC  CAD   -59.85  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
 C9H  plan-1  CAB   0.020
 C9H  plan-1  NAG   0.020
 C9H  plan-1  NAH   0.020
 C9H  plan-1  NAI   0.020
 C9H  plan-1  SAJ   0.020
 C9H  plan-1  CAK   0.020
 C9H  plan-1  HNAH  0.020
 C9H  plan-1  HAB   0.020

