# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 23:49:33 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 1-phenyl-5-propan-2-ylsulfanyl-1,2,3,4-tetrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Sc1nnnn1c2ccccc2
#
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
 8SF  8SF  1-phenyl-5-propan-2-ylsulfanyl-1,2,3,4-tetrazole  ligand  27  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8SF
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
 8SF  C13  C  CH1   0  -0.372  -3.1622  -0.5771  -0.3163
 8SF  C15  C  CH3   0  -0.634  -3.7350  -0.2664   1.0535
 8SF  C01  C  CR16  0  -0.258   2.7191   0.4426  -0.7995
 8SF  C02  C  CR16  0  -0.255   3.8354  -0.3796  -0.7925
 8SF  C03  C  CR16  0  -0.240   3.9086  -1.4525   0.0865
 8SF  C04  C  CR16  0  -0.253   2.8679  -1.6999   0.9715
 8SF  C05  C  CR16  0  -0.269   1.7530  -0.8746   0.9871
 8SF  C06  C  CR6   0   0.311   1.6890   0.1849   0.0938
 8SF  N07  N  NR5   0  -0.439   0.5522   1.0301   0.0947
 8SF  C08  C  CR5   0   0.355  -0.7522   0.7292  -0.0242
 8SF  N09  N  N     0  -0.341  -1.4242   1.8562   0.0024
 8SF  N10  N  N     0  -0.120  -0.5150   2.8252   0.1322
 8SF  N11  N  N     0  -0.077   0.6615   2.3579   0.1871
 8SF  S12  S  S2    0   0.086  -1.3504  -0.8794  -0.2300
 8SF  C14  C  CH3   0  -0.654  -3.7627  -1.8354  -0.9252
 8SF  H1   H  HCH3  0   0.234  -3.6048  -1.1096   1.7319
 8SF  H2   H  HCH3  0   0.248  -3.2738   0.6133   1.4985
 8SF  H3   H  HCH3  0   0.244  -4.8045  -0.0686   0.9609
 8SF  H5   H  HCR6  0   0.273   4.6452  -0.1844  -1.4822
 8SF  H6   H  HCR6  0   0.271   4.7791  -2.0947   0.0833
 8SF  H7   H  HCR6  0   0.274   2.9252  -2.5302   1.6619
 8SF  H8   H  HCR6  0   0.288   0.9538  -1.0493   1.6956
 8SF  H9   H  HCH3  0   0.257  -4.8433  -1.7124  -1.0016
 8SF  H10  H  HCH3  0   0.252  -3.3754  -2.0286  -1.9249
 8SF  H11  H  HCH3  0   0.240  -3.5731  -2.7114  -0.3027
 8SF  H12  H  HCH1  0   0.295  -3.3056   0.2649  -0.9942
 8SF  H4   H  HCR6  0   0.284   2.6473   1.2712  -1.4911

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
 8SF  C13  C15  single    1.517  0.020  1.517
 8SF  C13  S12  single    1.839  0.020  1.839
 8SF  C13  C14  single    1.521  0.020  1.521
 8SF  C01  C02  aromatic  1.386  0.020  1.386
 8SF  C01  C06  aromatic  1.388  0.020  1.388
 8SF  C02  C03  aromatic  1.389  0.020  1.389
 8SF  C03  C04  aromatic  1.388  0.020  1.388
 8SF  C04  C05  aromatic  1.387  0.020  1.387
 8SF  C05  C06  aromatic  1.387  0.020  1.387
 8SF  C06  N07  single    1.417  0.020  1.417
 8SF  N07  C08  aromatic  1.344  0.020  1.344
 8SF  N07  N11  aromatic  1.335  0.020  1.335
 8SF  C08  N09  aromatic  1.312  0.020  1.312
 8SF  C08  S12  single    1.729  0.020  1.729
 8SF  N09  N10  aromatic  1.335  0.020  1.335
 8SF  N10  N11  aromatic  1.267  0.020  1.267
 8SF  C13  H12  single    0.970  0.020  1.090
 8SF  C15  H1   single    0.970  0.020  1.090
 8SF  C15  H2   single    0.970  0.020  1.090
 8SF  C15  H3   single    0.970  0.020  1.090
 8SF  C01  H4   single    0.930  0.020  1.080
 8SF  C02  H5   single    0.930  0.020  1.080
 8SF  C03  H6   single    0.930  0.020  1.080
 8SF  C04  H7   single    0.930  0.020  1.080
 8SF  C05  H8   single    0.930  0.020  1.080
 8SF  C14  H9   single    0.970  0.020  1.090
 8SF  C14  H10  single    0.970  0.020  1.090
 8SF  C14  H11  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
 8SF  H12  C13  C14  109.75  3.000
 8SF  H12  C13  S12  106.61  3.000
 8SF  C14  C13  S12  105.76  3.000
 8SF  H12  C13  C15  110.70  3.000
 8SF  C14  C13  C15  112.44  3.000
 8SF  S12  C13  C15  111.31  3.000
 8SF  H3   C15  H2   107.67  3.000
 8SF  H3   C15  H1   108.06  3.000
 8SF  H2   C15  H1   108.67  3.000
 8SF  H3   C15  C13  109.30  3.000
 8SF  H2   C15  C13  112.01  3.000
 8SF  H1   C15  C13  111.00  3.000
 8SF  H4   C01  C06  120.30  3.000
 8SF  H4   C01  C02  120.73  3.000
 8SF  C06  C01  C02  118.97  3.000
 8SF  H5   C02  C03  120.23  3.000
 8SF  H5   C02  C01  119.52  3.000
 8SF  C03  C02  C01  120.25  3.000
 8SF  H6   C03  C04  119.96  3.000
 8SF  H6   C03  C02  119.94  3.000
 8SF  C04  C03  C02  120.10  3.000
 8SF  H7   C04  C05  119.48  3.000
 8SF  H7   C04  C03  120.27  3.000
 8SF  C05  C04  C03  120.24  3.000
 8SF  H8   C05  C06  120.71  3.000
 8SF  H8   C05  C04  120.32  3.000
 8SF  C06  C05  C04  118.96  3.000
 8SF  N07  C06  C05  119.49  3.000
 8SF  N07  C06  C01  119.04  3.000
 8SF  C05  C06  C01  121.47  3.000
 8SF  N11  N07  C08  107.95  3.000
 8SF  N11  N07  C06  121.84  3.000
 8SF  C08  N07  C06  130.18  3.000
 8SF  S12  C08  N09  128.64  3.000
 8SF  S12  C08  N07  123.70  3.000
 8SF  N09  C08  N07  107.63  3.000
 8SF  N10  N09  C08  106.06  3.000
 8SF  N11  N10  N09  111.64  3.000
 8SF  N10  N11  N07  106.72  3.000
 8SF  C08  S12  C13  101.16  3.000
 8SF  H11  C14  H10  108.62  3.000
 8SF  H11  C14  H9   107.62  3.000
 8SF  H10  C14  H9   107.94  3.000
 8SF  H11  C14  C13  111.53  3.000
 8SF  H10  C14  C13  111.94  3.000
 8SF  H9   C14  C13  109.02  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
 8SF  CONST_01  C04  C03  C02  C01    0.00   0.0  0
 8SF  CONST_02  C04  C05  C06  C01    0.00   0.0  0
 8SF  CONST_05  C05  C06  C01  C02    0.00   0.0  0
 8SF  CONST_06  N07  C06  C01  C02  180.00   0.0  0
 8SF  CONST_07  C05  C04  C03  C02    0.00   0.0  0
 8SF  CONST_08  C06  C01  C02  C03    0.00   0.0  0
 8SF  CONST_09  C06  C05  C04  C03    0.00   0.0  0
 8SF  CONST_10  N07  C06  C05  C04  180.00   0.0  0
 8SF  CONST_13  N09  C08  N07  C06  180.00   0.0  0
 8SF  CONST_14  N10  N11  N07  C06  180.00   0.0  0
 8SF  CONST_15  N10  N09  C08  N07    0.00   0.0  0
 8SF  CONST_16  N09  N10  N11  N07    0.00   0.0  0
 8SF  CONST_17  N10  N11  N07  C08    0.00   0.0  0
 8SF  CONST_18  N11  N10  N09  C08    0.00   0.0  0
 8SF  CONST_19  N11  N07  C08  N09    0.00   0.0  0
 8SF  CONST_20  S12  C08  N07  C06    0.00   0.0  0
 8SF  CONST_21  S12  C08  N09  N10  180.00   0.0  0
 8SF  CONST_22  S12  C08  N07  N11  180.00   0.0  0
 8SF  CONST_23  H6   C03  C02  C01  180.00   0.0  0
 8SF  CONST_24  H8   C05  C06  C01  180.00   0.0  0
 8SF  CONST_25  H7   C04  C03  C02  180.00   0.0  0
 8SF  CONST_26  H4   C01  C02  C03  180.00   0.0  0
 8SF  CONST_27  H5   C02  C03  C04  180.00   0.0  0
 8SF  Var_01    N07  C08  S12  C13  179.85  30.0  1
 8SF  Var_02    C14  C13  S12  C08  162.67  30.0  1
 8SF  Var_03    H9   C14  C13  C15   58.35  30.0  3
 8SF  Var_04    H1   C15  C13  S12  -62.30  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
 8SF  plan-1  C06  0.020
 8SF  plan-1  N07  0.020
 8SF  plan-1  C08  0.020
 8SF  plan-1  N09  0.020
 8SF  plan-1  N10  0.020
 8SF  plan-1  N11  0.020
 8SF  plan-1  S12  0.020
 8SF  plan-2  C01  0.020
 8SF  plan-2  C02  0.020
 8SF  plan-2  C03  0.020
 8SF  plan-2  C04  0.020
 8SF  plan-2  C05  0.020
 8SF  plan-2  C06  0.020
 8SF  plan-2  N07  0.020
 8SF  plan-2  H5   0.020
 8SF  plan-2  H6   0.020
 8SF  plan-2  H7   0.020
 8SF  plan-2  H8   0.020
 8SF  plan-2  H4   0.020

