# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 02:14:37 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: 3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-4-(phenylmethyl)-1,2,4-triazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CSc2nnc(CC(C)C)n2Cc3ccccc3)cc1
#
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
 8SL  8SL  3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-4-(phenylmethyl)-1,2,4-triazole  ligand  51  26  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8SL
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
 8SL  C10  C  CH3   0  -0.654   6.3806  -2.0191   1.1832
 8SL  C13  C  CR16  0  -0.295   1.2510   2.6075   1.3642
 8SL  C15  C  CR16  0  -0.263   1.5822   4.4679  -0.1240
 8SL  C17  C  CR16  0  -0.280   2.7007   2.3779  -0.5345
 8SL  C20  C  CR16  0  -0.266  -3.6699   0.3072  -1.4478
 8SL  C21  C  CR16  0  -0.328  -4.9360   0.7178  -1.0775
 8SL  C22  C  CR6   0   0.375  -5.5873   0.1057  -0.0033
 8SL  C24  C  CR16  0  -0.267  -3.6716  -1.3169   0.3023
 8SL  C26  C  CH3   0  -0.437  -7.5246  -0.0280   1.3595
 8SL  N01  N  N     0  -0.343   1.2382  -1.6487  -1.6959
 8SL  N02  N  N     0  -0.329   2.5681  -1.9403  -1.7118
 8SL  C03  C  CR5   0   0.428   3.1470  -1.2650  -0.7616
 8SL  N04  N  NR5   0  -0.479   2.2120  -0.5246  -0.0987
 8SL  C05  C  CR5   0   0.279   1.0414  -0.8014  -0.7279
 8SL  S06  S  S2    0   0.071  -0.4685  -0.0903  -0.2342
 8SL  C07  C  CH2   0  -0.537   4.5885  -1.3084  -0.4072
 8SL  C08  C  CH1   0  -0.247   4.9029  -2.1561   0.8374
 8SL  C09  C  CH3   0  -0.649   4.5215  -3.6161   0.6266
 8SL  C11  C  CH2   0  -0.416   2.4006   0.4037   0.9986
 8SL  C12  C  CR6   0   0.111   2.1071   1.8264   0.5981
 8SL  C14  C  CR16  0  -0.241   0.9904   3.9245   1.0069
 8SL  C16  C  CR16  0  -0.238   2.4392   3.6908  -0.8949
 8SL  C18  C  CH2   0  -0.619  -1.6377  -1.1488  -1.1601
 8SL  C19  C  CR6   0   0.068  -3.0182  -0.7220  -0.7684
 8SL  C23  C  CR16  0  -0.370  -4.9454  -0.9191   0.6887
 8SL  H1   H  HCH3  0   0.230   6.6508  -0.9795   1.3754
 8SL  H2   H  HCH3  0   0.233   6.6309  -2.5984   2.0728
 8SL  H3   H  HCH3  0   0.219   7.0081  -2.3816   0.3654
 8SL  H4   H  HCR6  0   0.258   0.7789   2.1854   2.2432
 8SL  H5   H  HCR6  0   0.259   1.3765   5.4921  -0.4065
 8SL  H6   H  HCR6  0   0.253   3.3695   1.7818  -1.1448
 8SL  H7   H  HCR6  0   0.258  -3.1815   0.7930  -2.2843
 8SL  H8   H  HCR6  0   0.264  -5.4333   1.5130  -1.6189
 8SL  H9   H  HCR6  0   0.260  -3.1861  -2.1147   0.8521
 8SL  H10  H  HCH3  0   0.260  -8.4888   0.4721   1.4077
 8SL  H11  H  HCH3  0   0.229  -7.6896  -1.0969   1.2006
 8SL  H12  H  HCH3  0   0.229  -7.0083   0.1113   2.3129
 8SL  H13  H  HCH2  0   0.271   5.1255  -1.7185  -1.2657
 8SL  H14  H  HCH2  0   0.262   4.9662  -0.2910  -0.2657
 8SL  H15  H  HCH1  0   0.231   4.3218  -1.7690   1.6824
 8SL  H16  H  HCH3  0   0.218   5.0863  -4.0459  -0.2040
 8SL  H17  H  HCH3  0   0.231   4.7414  -4.2053   1.5178
 8SL  H18  H  HCH3  0   0.234   3.4611  -3.7371   0.4034
 8SL  H19  H  HCH2  0   0.298   1.7692   0.0978   1.8349
 8SL  H20  H  HCH2  0   0.300   3.4321   0.3078   1.3367
 8SL  H21  H  HCR6  0   0.259   0.3174   4.5218   1.6080
 8SL  H22  H  HCR6  0   0.260   2.9051   4.1091  -1.7776
 8SL  H23  H  HCH2  0   0.300  -1.4606  -1.0159  -2.2261
 8SL  H24  H  HCH2  0   0.300  -1.4464  -2.1890  -0.9012
 8SL  H25  H  HCR6  0   0.281  -5.4162  -1.4203   1.5235
 8SL  O25  O  O2    0  -0.469  -6.8190   0.5625   0.2857

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
 8SL  O25  C26  single    1.414  0.020  1.414
 8SL  O25  C22  single    1.345  0.020  1.345
 8SL  C21  C22  aromatic  1.397  0.020  1.397
 8SL  C21  C20  aromatic  1.382  0.020  1.382
 8SL  C22  C23  aromatic  1.393  0.020  1.393
 8SL  C20  C19  aromatic  1.395  0.020  1.395
 8SL  C23  C24  aromatic  1.389  0.020  1.389
 8SL  C19  C24  aromatic  1.388  0.020  1.388
 8SL  C19  C18  single    1.497  0.020  1.497
 8SL  N02  N01  aromatic  1.362  0.020  1.362
 8SL  N02  C03  aromatic  1.302  0.020  1.302
 8SL  N01  C05  aromatic  1.301  0.020  1.301
 8SL  C09  C08  single    1.524  0.020  1.524
 8SL  C18  S06  single    1.829  0.020  1.829
 8SL  C08  C07  single    1.538  0.020  1.538
 8SL  C08  C10  single    1.524  0.020  1.524
 8SL  C03  C07  single    1.485  0.020  1.485
 8SL  C03  N04  aromatic  1.365  0.020  1.365
 8SL  C05  S06  single    1.740  0.020  1.740
 8SL  C05  N04  aromatic  1.358  0.020  1.358
 8SL  N04  C11  single    1.450  0.020  1.450
 8SL  C11  C12  single    1.507  0.020  1.507
 8SL  C12  C13  aromatic  1.389  0.020  1.389
 8SL  C12  C17  aromatic  1.393  0.020  1.393
 8SL  C13  C14  aromatic  1.389  0.020  1.389
 8SL  C17  C16  aromatic  1.386  0.020  1.386
 8SL  C14  C15  aromatic  1.387  0.020  1.387
 8SL  C16  C15  aromatic  1.390  0.020  1.390
 8SL  C10  H1   single    0.970  0.020  1.090
 8SL  C10  H2   single    0.970  0.020  1.090
 8SL  C10  H3   single    0.970  0.020  1.090
 8SL  C13  H4   single    0.930  0.020  1.080
 8SL  C15  H5   single    0.930  0.020  1.080
 8SL  C17  H6   single    0.930  0.020  1.080
 8SL  C20  H7   single    0.930  0.020  1.080
 8SL  C21  H8   single    0.930  0.020  1.080
 8SL  C24  H9   single    0.930  0.020  1.080
 8SL  C26  H10  single    0.970  0.020  1.090
 8SL  C26  H11  single    0.970  0.020  1.090
 8SL  C26  H12  single    0.970  0.020  1.090
 8SL  C07  H13  single    0.970  0.020  1.090
 8SL  C07  H14  single    0.970  0.020  1.090
 8SL  C08  H15  single    0.970  0.020  1.090
 8SL  C09  H16  single    0.970  0.020  1.090
 8SL  C09  H17  single    0.970  0.020  1.090
 8SL  C09  H18  single    0.970  0.020  1.090
 8SL  C11  H19  single    0.970  0.020  1.090
 8SL  C11  H20  single    0.970  0.020  1.090
 8SL  C14  H21  single    0.930  0.020  1.080
 8SL  C16  H22  single    0.930  0.020  1.080
 8SL  C18  H23  single    0.970  0.020  1.090
 8SL  C18  H24  single    0.970  0.020  1.090
 8SL  C23  H25  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
 8SL  H3   C10  H2   107.61  3.000
 8SL  H3   C10  H1   107.80  3.000
 8SL  H2   C10  H1   107.79  3.000
 8SL  H3   C10  C08  110.93  3.000
 8SL  H2   C10  C08  111.09  3.000
 8SL  H1   C10  C08  111.45  3.000
 8SL  H4   C13  C14  119.75  3.000
 8SL  H4   C13  C12  119.79  3.000
 8SL  C14  C13  C12  120.45  3.000
 8SL  H5   C15  C16  120.10  3.000
 8SL  H5   C15  C14  120.16  3.000
 8SL  C16  C15  C14  119.74  3.000
 8SL  H6   C17  C16  119.39  3.000
 8SL  H6   C17  C12  120.20  3.000
 8SL  C16  C17  C12  120.41  3.000
 8SL  H7   C20  C19  119.75  3.000
 8SL  H7   C20  C21  119.12  3.000
 8SL  C19  C20  C21  121.13  3.000
 8SL  H8   C21  C22  119.47  3.000
 8SL  H8   C21  C20  120.34  3.000
 8SL  C22  C21  C20  120.20  3.000
 8SL  O25  C22  C23  124.40  3.000
 8SL  C23  C22  C21  119.29  3.000
 8SL  O25  C22  C21  116.31  3.000
 8SL  H9   C24  C23  118.72  3.000
 8SL  H9   C24  C19  119.73  3.000
 8SL  C23  C24  C19  121.56  3.000
 8SL  H12  C26  H11  108.83  3.000
 8SL  H12  C26  H10  108.76  3.000
 8SL  H11  C26  H10  108.80  3.000
 8SL  H12  C26  O25  111.93  3.000
 8SL  H11  C26  O25  111.91  3.000
 8SL  H10  C26  O25  106.51  3.000
 8SL  C05  N01  N02  107.21  3.000
 8SL  C03  N02  N01  108.35  3.000
 8SL  C07  C03  N04  124.41  3.000
 8SL  N04  C03  N02  109.35  3.000
 8SL  C07  C03  N02  126.21  3.000
 8SL  C11  N04  C05  126.41  3.000
 8SL  C11  N04  C03  128.76  3.000
 8SL  C05  N04  C03  104.78  3.000
 8SL  S06  C05  N04  122.23  3.000
 8SL  N04  C05  N01  110.31  3.000
 8SL  S06  C05  N01  127.46  3.000
 8SL  C18  S06  C05  100.05  3.000
 8SL  H14  C07  H13  106.31  3.000
 8SL  H14  C07  C08  109.70  3.000
 8SL  H13  C07  C08  109.17  3.000
 8SL  H14  C07  C03  109.80  3.000
 8SL  H13  C07  C03  107.50  3.000
 8SL  C08  C07  C03  114.05  3.000
 8SL  H15  C08  C09  108.20  3.000
 8SL  H15  C08  C07  108.71  3.000
 8SL  C09  C08  C07  111.40  3.000
 8SL  H15  C08  C10  107.90  3.000
 8SL  C07  C08  C10  109.41  3.000
 8SL  C09  C08  C10  111.11  3.000
 8SL  H18  C09  H17  107.66  3.000
 8SL  H18  C09  H16  107.66  3.000
 8SL  H17  C09  H16  107.73  3.000
 8SL  H18  C09  C08  112.21  3.000
 8SL  H17  C09  C08  110.74  3.000
 8SL  H16  C09  C08  110.65  3.000
 8SL  H20  C11  H19  106.57  3.000
 8SL  H20  C11  C12  110.48  3.000
 8SL  H19  C11  C12  110.83  3.000
 8SL  H20  C11  N04  107.56  3.000
 8SL  H19  C11  N04  108.98  3.000
 8SL  C12  C11  N04  112.21  3.000
 8SL  C11  C12  C17  120.47  3.000
 8SL  C17  C12  C13  119.24  3.000
 8SL  C11  C12  C13  120.29  3.000
 8SL  H21  C14  C15  120.13  3.000
 8SL  H21  C14  C13  119.81  3.000
 8SL  C15  C14  C13  120.06  3.000
 8SL  H22  C16  C17  119.79  3.000
 8SL  H22  C16  C15  120.11  3.000
 8SL  C17  C16  C15  120.10  3.000
 8SL  H24  C18  H23  108.71  3.000
 8SL  H24  C18  C19  111.85  3.000
 8SL  H23  C18  C19  111.80  3.000
 8SL  H24  C18  S06  108.68  3.000
 8SL  H23  C18  S06  108.73  3.000
 8SL  C19  C18  S06  106.98  3.000
 8SL  C18  C19  C24  120.91  3.000
 8SL  C18  C19  C20  120.92  3.000
 8SL  C24  C19  C20  118.16  3.000
 8SL  H25  C23  C24  118.76  3.000
 8SL  H25  C23  C22  121.58  3.000
 8SL  C24  C23  C22  119.66  3.000
 8SL  C26  O25  C22  118.57  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
 8SL  CONST_01  C16  C17  C12  C13     0.00   0.0  0
 8SL  CONST_02  C16  C15  C14  C13     0.00   0.0  0
 8SL  CONST_03  C12  C13  C14  C15     0.00   0.0  0
 8SL  CONST_04  C12  C17  C16  C15     0.00   0.0  0
 8SL  CONST_05  C14  C13  C12  C17     0.00   0.0  0
 8SL  CONST_06  C14  C15  C16  C17     0.00   0.0  0
 8SL  CONST_07  C23  C22  C21  C20     0.00   0.0  0
 8SL  CONST_08  C23  C24  C19  C20     0.00   0.0  0
 8SL  CONST_09  C24  C23  C22  C21     0.00   0.0  0
 8SL  CONST_10  C24  C19  C20  C21     0.00   0.0  0
 8SL  CONST_11  C19  C20  C21  C22     0.00   0.0  0
 8SL  CONST_12  C19  C24  C23  C22     0.00   0.0  0
 8SL  CONST_13  N04  C03  N02  N01     0.00   0.0  0
 8SL  CONST_14  C03  N04  C05  N01     0.00   0.0  0
 8SL  CONST_15  N04  C05  N01  N02     0.00   0.0  0
 8SL  CONST_16  C05  N04  C03  N02     0.00   0.0  0
 8SL  CONST_17  C05  N01  N02  C03     0.00   0.0  0
 8SL  CONST_18  O25  C22  C21  C20   180.00   0.0  0
 8SL  CONST_19  C18  C19  C20  C21   180.00   0.0  0
 8SL  CONST_20  O25  C22  C23  C24   180.00   0.0  0
 8SL  CONST_21  C07  C03  N02  N01   180.00   0.0  0
 8SL  CONST_22  C11  N04  C05  N01   180.00   0.0  0
 8SL  CONST_23  S06  C05  N01  N02   180.00   0.0  0
 8SL  CONST_24  C11  N04  C03  N02   180.00   0.0  0
 8SL  CONST_25  S06  C05  N04  C03   180.00   0.0  0
 8SL  CONST_26  C07  C03  N04  C05   180.00   0.0  0
 8SL  CONST_27  C14  C13  C12  C11   180.00   0.0  0
 8SL  CONST_28  C16  C17  C12  C11   180.00   0.0  0
 8SL  CONST_29  C23  C24  C19  C18   180.00   0.0  0
 8SL  CONST_30  H6   C17  C12  C13   180.00   0.0  0
 8SL  CONST_31  H5   C15  C14  C13   180.00   0.0  0
 8SL  CONST_32  H4   C13  C14  C15   180.00   0.0  0
 8SL  CONST_33  H9   C24  C19  C20   180.00   0.0  0
 8SL  CONST_34  H25  C23  C22  C21   180.00   0.0  0
 8SL  CONST_35  H7   C20  C21  C22   180.00   0.0  0
 8SL  CONST_36  H21  C14  C13  C12   180.00   0.0  0
 8SL  CONST_37  H22  C16  C17  C12   180.00   0.0  0
 8SL  CONST_38  H8   C21  C20  C19   180.00   0.0  0
 8SL  Var_01    N04  C11  C12  C13   129.33  30.0  2
 8SL  Var_02    C12  C11  N04  C03   112.82  30.0  2
 8SL  Var_03    S06  C18  C19  C20    87.78  30.0  2
 8SL  Var_04    C23  C22  O25  C26    -0.12  30.0  2
 8SL  Var_05    C08  C07  C03  N02  -102.14  30.0  2
 8SL  Var_06    C19  C18  S06  C05   176.22  30.0  1
 8SL  Var_07    C03  C07  C08  C10  -174.56  30.0  3
 8SL  Var_08    H10  C26  O25  C22  -179.10  30.0  3
 8SL  Var_09    H16  C09  C08  C10   -61.20  30.0  3
 8SL  Var_10    H1   C10  C08  C07    58.91  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
 8SL  plan-1  N01  0.020
 8SL  plan-1  N02  0.020
 8SL  plan-1  C03  0.020
 8SL  plan-1  N04  0.020
 8SL  plan-1  C05  0.020
 8SL  plan-1  S06  0.020
 8SL  plan-1  C07  0.020
 8SL  plan-1  C11  0.020
 8SL  plan-2  C20  0.020
 8SL  plan-2  C21  0.020
 8SL  plan-2  C22  0.020
 8SL  plan-2  C24  0.020
 8SL  plan-2  C18  0.020
 8SL  plan-2  C19  0.020
 8SL  plan-2  C23  0.020
 8SL  plan-2  H7   0.020
 8SL  plan-2  H8   0.020
 8SL  plan-2  H9   0.020
 8SL  plan-2  H25  0.020
 8SL  plan-2  O25  0.020
 8SL  plan-3  C13  0.020
 8SL  plan-3  C15  0.020
 8SL  plan-3  C17  0.020
 8SL  plan-3  C11  0.020
 8SL  plan-3  C12  0.020
 8SL  plan-3  C14  0.020
 8SL  plan-3  C16  0.020
 8SL  plan-3  H4   0.020
 8SL  plan-3  H5   0.020
 8SL  plan-3  H6   0.020
 8SL  plan-3  H21  0.020
 8SL  plan-3  H22  0.020

