# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 12:50:35 2022
#   Inital geometry file: a 66 line input string
#   Ligand name: 5-[(2-phenylethyl)sulfanyl]-1H-1,2,3-triazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(Cc1ccccc1)Sc2[nH]nnc2
#
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
 YGG  YGG  "5-[(2-phenylethyl)sulfanyl]-1H-1,2,3-triazole"
  ligand  25  14  .  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_YGG
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
 YGG  N12  N  NR15  0  -0.416  -33.5876  23.3020  -13.1363
 YGG  C13  C  CR16  0  -0.312  -37.2080  24.7656  -12.9122
 YGG  C01  C  CR16  0  -0.271  -38.5938  26.7262  -13.0754
 YGG  C02  C  CR16  0  -0.237  -38.5541  26.8556  -11.6921
 YGG  C03  C  CR16  0  -0.304  -37.8417  25.9434  -10.9272
 YGG  C04  C  CR6   0   0.140  -37.1571  24.8873  -11.5270
 YGG  C05  C  CH2   0  -0.506  -36.3717  23.9185  -10.6879
 YGG  C06  C  CH2   0  -0.559  -35.1514  24.5419  -10.0243
 YGG  C08  C  CR5   0   0.117  -33.3016  23.7309  -11.8906
 YGG  C09  C  CR15  0  -0.172  -32.4343  22.7717  -11.4253
 YGG  C14  C  CR16  0  -0.237  -37.9204  25.6760  -13.6833
 YGG  N10  N  N     0  -0.293  -32.2625  21.8488  -12.3904
 YGG  N11  N  N     0  -0.081  -32.9606  22.1847  -13.4251
 YGG  S07  S  S2    0   0.045  -33.9159  25.2028  -11.1936
 YGG  H1   H  HNR5  0   0.440  -34.1912  23.7390  -13.8203
 YGG  H3   H  HCR6  0   0.252  -39.1489  27.4374  -13.6734
 YGG  H4   H  HCR6  0   0.252  -39.0811  27.6680  -11.2080
 YGG  H5   H  HCR6  0   0.249  -37.8213  26.0519   -9.8483
 YGG  H6   H  HCH2  0   0.267  -37.0036  23.5237   -9.8867
 YGG  H7   H  HCH2  0   0.259  -36.0646  23.0586  -11.2874
 YGG  H8   H  HCH2  0   0.293  -34.6558  23.8277   -9.3671
 YGG  H9   H  HCH2  0   0.289  -35.4310  25.4045   -9.4168
 YGG  H10  H  HCR5  0   0.285  -31.9458  22.7125  -10.4664
 YGG  H11  H  HCR6  0   0.252  -37.9473  25.5638  -14.7597
 YGG  H2   H  HCR6  0   0.247  -36.6900  23.9448  -13.3941

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
 YGG  C13  C14  aromatic  1.390  0.020  1.390
 YGG  C13  C04  aromatic  1.391  0.020  1.391
 YGG  C14  C01  aromatic  1.388  0.020  1.388
 YGG  S07  C08  single    1.741  0.020  1.741
 YGG  S07  C06  single    1.825  0.020  1.825
 YGG  N12  C08  aromatic  1.348  0.020  1.348
 YGG  N12  N11  aromatic  1.313  0.020  1.313
 YGG  C05  C04  single    1.503  0.020  1.503
 YGG  C05  C06  single    1.523  0.020  1.523
 YGG  C04  C03  aromatic  1.394  0.020  1.394
 YGG  C01  C02  aromatic  1.390  0.020  1.390
 YGG  C08  C09  aromatic  1.374  0.020  1.374
 YGG  N11  N10  aromatic  1.293  0.020  1.293
 YGG  C03  C02  aromatic  1.387  0.020  1.387
 YGG  C09  N10  aromatic  1.346  0.020  1.346
 YGG  N12  H1   single    0.860  0.020  1.020
 YGG  C13  H2   single    0.930  0.020  1.080
 YGG  C01  H3   single    0.930  0.020  1.080
 YGG  C02  H4   single    0.930  0.020  1.080
 YGG  C03  H5   single    0.930  0.020  1.080
 YGG  C05  H6   single    0.970  0.020  1.090
 YGG  C05  H7   single    0.970  0.020  1.090
 YGG  C06  H8   single    0.970  0.020  1.090
 YGG  C06  H9   single    0.970  0.020  1.090
 YGG  C09  H10  single    0.930  0.020  1.080
 YGG  C14  H11  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
 YGG  H1   N12  N11  120.25  3.000
 YGG  H1   N12  C08  127.87  3.000
 YGG  N11  N12  C08  111.88  3.000
 YGG  H2   C13  C14  119.64  3.000
 YGG  H2   C13  C04  119.43  3.000
 YGG  C14  C13  C04  120.93  3.000
 YGG  H3   C01  C14  120.27  3.000
 YGG  H3   C01  C02  120.22  3.000
 YGG  C14  C01  C02  119.51  3.000
 YGG  H4   C02  C03  119.79  3.000
 YGG  H4   C02  C01  120.06  3.000
 YGG  C03  C02  C01  120.15  3.000
 YGG  H5   C03  C04  119.64  3.000
 YGG  H5   C03  C02  119.50  3.000
 YGG  C04  C03  C02  120.87  3.000
 YGG  C05  C04  C03  120.31  3.000
 YGG  C03  C04  C13  118.46  3.000
 YGG  C05  C04  C13  121.23  3.000
 YGG  H7   C05  H6   106.28  3.000
 YGG  H7   C05  C06  109.64  3.000
 YGG  H6   C05  C06  106.94  3.000
 YGG  H7   C05  C04  110.36  3.000
 YGG  H6   C05  C04  109.85  3.000
 YGG  C06  C05  C04  113.46  3.000
 YGG  H9   C06  H8   107.38  3.000
 YGG  H9   C06  S07  104.11  3.000
 YGG  H8   C06  S07  108.41  3.000
 YGG  H9   C06  C05  111.16  3.000
 YGG  H8   C06  C05  111.04  3.000
 YGG  S07  C06  C05  114.31  3.000
 YGG  S07  C08  C09  132.63  3.000
 YGG  C09  C08  N12  102.98  3.000
 YGG  S07  C08  N12  124.35  3.000
 YGG  H10  C09  N10  122.83  3.000
 YGG  H10  C09  C08  128.73  3.000
 YGG  N10  C09  C08  108.44  3.000
 YGG  H11  C14  C01  120.13  3.000
 YGG  H11  C14  C13  119.77  3.000
 YGG  C01  C14  C13  120.10  3.000
 YGG  N11  N10  C09  109.07  3.000
 YGG  N10  N11  N12  107.63  3.000
 YGG  C08  S07  C06  100.91  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
 YGG  CONST_01  N10  C09  C08  N12     0.00   0.0  0
 YGG  CONST_02  C09  N10  N11  N12     0.00   0.0  0
 YGG  CONST_03  C02  C01  C14  C13     0.00   0.0  0
 YGG  CONST_04  C02  C03  C04  C13     0.00   0.0  0
 YGG  CONST_05  C04  C13  C14  C01     0.00   0.0  0
 YGG  CONST_06  C04  C03  C02  C01     0.00   0.0  0
 YGG  CONST_07  C14  C13  C04  C03     0.00   0.0  0
 YGG  CONST_08  C14  C01  C02  C03     0.00   0.0  0
 YGG  CONST_09  N10  N11  N12  C08     0.00   0.0  0
 YGG  CONST_10  N11  N10  C09  C08     0.00   0.0  0
 YGG  CONST_11  N11  N12  C08  C09     0.00   0.0  0
 YGG  CONST_12  C05  C04  C03  C02   180.00   0.0  0
 YGG  CONST_13  C14  C13  C04  C05   180.00   0.0  0
 YGG  CONST_14  S07  C08  C09  N10   180.00   0.0  0
 YGG  CONST_15  S07  C08  N12  N11   180.00   0.0  0
 YGG  CONST_16  H10  C09  C08  N12   180.00   0.0  0
 YGG  CONST_17  H3   C01  C14  C13   180.00   0.0  0
 YGG  CONST_18  H5   C03  C04  C13   180.00   0.0  0
 YGG  CONST_19  H2   C13  C14  C01   180.00   0.0  0
 YGG  CONST_20  H5   C03  C02  C01   180.00   0.0  0
 YGG  CONST_21  H11  C14  C01  C02   180.00   0.0  0
 YGG  CONST_22  H2   C13  C04  C03   180.00   0.0  0
 YGG  CONST_23  H3   C01  C02  C03   180.00   0.0  0
 YGG  CONST_24  H11  C14  C13  C04   180.00   0.0  0
 YGG  CONST_25  H4   C02  C03  C04   180.00   0.0  0
 YGG  CONST_26  H1   N12  C08  C09   180.00   0.0  0
 YGG  CONST_27  H4   C02  C01  C14   180.00   0.0  0
 YGG  CONST_28  H1   N12  N11  N10   180.00   0.0  0
 YGG  CONST_29  H10  C09  N10  N11   180.00   0.0  0
 YGG  Var_01    C06  S07  C08  N12   106.21  30.0  3
 YGG  Var_02    C06  C05  C04  C13   111.90  30.0  2
 YGG  Var_03    C06  C05  C04  C03   -67.34  30.0  2
 YGG  Var_04    C09  C08  S07  C06   -76.33  30.0  2
 YGG  Var_05    H6   C05  C04  C13  -128.47  30.0  2
 YGG  Var_06    H7   C05  C04  C13   -11.60  30.0  2
 YGG  Var_07    H6   C05  C04  C03    52.29  30.0  2
 YGG  Var_08    H7   C05  C04  C03   169.16  30.0  2
 YGG  Var_09    S07  C06  C05  C04   -61.32  30.0  3
 YGG  Var_10    C08  S07  C06  C05   -69.33  30.0  2
 YGG  Var_11    H8   C06  C05  C04   175.65  30.0  3
 YGG  Var_12    H9   C06  C05  C04    56.18  30.0  3
 YGG  Var_13    H8   C06  S07  C08    55.11  30.0  3
 YGG  Var_14    H9   C06  S07  C08   169.21  30.0  3
 YGG  Var_15    H6   C05  C06  S07   177.40  30.0  1
 YGG  Var_16    H7   C05  C06  S07    62.57  30.0  1

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
 YGG  plan-1  N12  0.020
 YGG  plan-1  C08  0.020
 YGG  plan-1  C09  0.020
 YGG  plan-1  N10  0.020
 YGG  plan-1  N11  0.020
 YGG  plan-1  S07  0.020
 YGG  plan-1  H1   0.020
 YGG  plan-1  H10  0.020
 YGG  plan-2  C13  0.020
 YGG  plan-2  C01  0.020
 YGG  plan-2  C02  0.020
 YGG  plan-2  C03  0.020
 YGG  plan-2  C04  0.020
 YGG  plan-2  C05  0.020
 YGG  plan-2  C14  0.020
 YGG  plan-2  H3   0.020
 YGG  plan-2  H4   0.020
 YGG  plan-2  H5   0.020
 YGG  plan-2  H11  0.020
 YGG  plan-2  H2   0.020

