# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 04:14:34 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: N-[2-(1-methylethyl)phenyl]-3-[(thiophen-2-ylmethyl)sulfanyl]-1H-1,2,4-triazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccccc1Nc2[nH]nc(SCc3sccc3)n2
#
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
 I96  I96  N-[2-(1-methylethyl)phenyl]-3-[(thiophen-2-ylmethyl)sulfanyl]-1H-1,2,4-triazol-5-amine  ligand  40  22  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I96
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
 I96  C1    C  CR6   0   0.281   1.7877  -1.2144   2.7290
 I96  C2    C  CR6   0   0.112   2.7949  -1.8693   2.0018
 I96  N3    N  NH1   0  -0.803   1.8861  -1.1476   4.1280
 I96  C4    C  CR16  0  -0.282   0.7225  -0.6047   2.0656
 I96  C5    C  CR16  0  -0.326   2.7028  -1.8600   0.6118
 I96  C6    C  CH1   0  -0.340   3.9705  -2.5254   2.6955
 I96  C7    C  CR5   0   0.723   0.8522  -1.1932   4.9997
 I96  C8    C  CR16  0  -0.275   0.6457  -0.6379   0.6836
 I96  C9    C  CR16  0  -0.251   1.6430  -1.2611  -0.0516
 I96  C10   C  CH3   0  -0.642   5.1196  -1.5248   2.8561
 I96  C11   C  CH3   0  -0.654   4.4597  -3.7907   1.9943
 I96  N12   N  N     0  -0.493  -0.4218  -1.3909   4.7235
 I96  N13   N  NR15  0  -0.518   1.0070  -1.0527   6.3244
 I96  C14   C  CR5   0   0.172  -1.0032  -1.3406   5.9424
 I96  N15   N  N     0  -0.268  -0.1910  -1.1336   6.9438
 I96  S16   S  S2    0   0.037  -2.7134  -1.6035   6.1983
 I96  C17   C  CH2   0  -0.621  -3.3945  -0.7093   4.7496
 I96  C18   C  CR5   0  -0.150  -4.8523  -0.9807   4.6606
 I96  C19   C  CR15  0  -0.212  -5.8786  -0.1550   5.0131
 I96  S20   S  S2    0   0.220  -5.4518  -2.4948   4.0940
 I96  C21   C  CR15  0  -0.183  -7.1577  -0.7421   4.8147
 I96  C22   C  CR15  0  -0.464  -7.0789  -2.0084   4.3226
 I96  HN3   H  HNH1  0   0.417   2.8075  -1.1024   4.5316
 I96  H4    H  HCR6  0   0.266  -0.0489  -0.1024   2.6306
 I96  H5    H  HCR6  0   0.250   3.4739  -2.3459   0.0279
 I96  H6    H  HCH1  0   0.237   3.6469  -2.8353   3.6937
 I96  H8    H  HCR6  0   0.255  -0.1896  -0.1631   0.1856
 I96  H9    H  HCR6  0   0.251   1.5983  -1.2825  -1.1326
 I96  H101  H  HCH3  0   0.228   5.4914  -1.2099   1.8793
 I96  H102  H  HCH3  0   0.234   5.9493  -1.9704   3.4069
 I96  H103  H  HCH3  0   0.229   4.8124  -0.6261   3.3940
 I96  H111  H  HCH3  0   0.235   3.6512  -4.5085   1.8510
 I96  H112  H  HCH3  0   0.237   5.2289  -4.2707   2.6002
 I96  H113  H  HCH3  0   0.224   4.9017  -3.5796   1.0197
 I96  HN13  H  HNR5  0   0.429   1.8488  -0.8837   6.8533
 I96  H171  H  HCH2  0   0.306  -2.8589  -1.0419   3.8617
 I96  H172  H  HCH2  0   0.303  -3.2257   0.3591   4.8770
 I96  H19   H  HCR5  0   0.269  -5.7216   0.8426   5.4002
 I96  H21   H  HCR5  0   0.269  -8.0917  -0.2431   5.0287
 I96  H22   H  HCR5  0   0.297  -7.8880  -2.6796   4.0790

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
 I96  C1   C4    aromatic  1.395  0.020  1.395
 I96  C1   N3    single    1.404  0.020  1.404
 I96  C1   C2    aromatic  1.404  0.020  1.404
 I96  C2   C5    aromatic  1.393  0.020  1.393
 I96  C2   C6    single    1.515  0.020  1.515
 I96  N3   C7    single    1.353  0.020  1.353
 I96  N3   HN3   single    0.860  0.020  1.020
 I96  C4   C8    aromatic  1.384  0.020  1.384
 I96  C4   H4    single    0.930  0.020  1.080
 I96  C5   C9    aromatic  1.386  0.020  1.386
 I96  C5   H5    single    0.930  0.020  1.080
 I96  C6   C11   single    1.527  0.020  1.527
 I96  C6   C10   single    1.532  0.020  1.532
 I96  C6   H6    single    0.970  0.020  1.090
 I96  C7   N12   aromatic  1.319  0.020  1.319
 I96  C7   N13   aromatic  1.341  0.020  1.341
 I96  C8   C9    aromatic  1.387  0.020  1.387
 I96  C8   H8    single    0.930  0.020  1.080
 I96  C9   H9    single    0.930  0.020  1.080
 I96  C10  H101  single    0.970  0.020  1.090
 I96  C10  H102  single    0.970  0.020  1.090
 I96  C10  H103  single    0.970  0.020  1.090
 I96  C11  H111  single    0.970  0.020  1.090
 I96  C11  H112  single    0.970  0.020  1.090
 I96  C11  H113  single    0.970  0.020  1.090
 I96  N12  C14   aromatic  1.351  0.020  1.351
 I96  N13  N15   aromatic  1.351  0.020  1.351
 I96  N13  HN13  single    0.860  0.020  1.020
 I96  C14  S16   single    1.749  0.020  1.749
 I96  C14  N15   aromatic  1.306  0.020  1.306
 I96  S16  C17   single    1.834  0.020  1.834
 I96  C17  C18   single    1.485  0.020  1.485
 I96  C17  H171  single    0.970  0.020  1.090
 I96  C17  H172  single    0.970  0.020  1.090
 I96  C18  S20   aromatic  1.724  0.020  1.724
 I96  C18  C19   aromatic  1.364  0.020  1.364
 I96  C19  C21   aromatic  1.421  0.020  1.421
 I96  C19  H19   single    0.930  0.020  1.080
 I96  S20  C22   aromatic  1.714  0.020  1.714
 I96  C21  C22   aromatic  1.361  0.020  1.361
 I96  C21  H21   single    0.930  0.020  1.080
 I96  C22  H22   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
 I96  C4    C1   N3    120.43  3.000
 I96  N3    C1   C2    119.21  3.000
 I96  C4    C1   C2    120.34  3.000
 I96  C6    C2   C5    120.75  3.000
 I96  C6    C2   C1    121.43  3.000
 I96  C5    C2   C1    117.79  3.000
 I96  HN3   N3   C7    116.26  3.000
 I96  HN3   N3   C1    117.75  3.000
 I96  C7    N3   C1    125.93  3.000
 I96  H4    C4   C8    119.58  3.000
 I96  H4    C4   C1    119.99  3.000
 I96  C8    C4   C1    120.43  3.000
 I96  H5    C5   C9    118.71  3.000
 I96  H5    C5   C2    119.22  3.000
 I96  C9    C5   C2    122.06  3.000
 I96  H6    C6   C11   106.20  3.000
 I96  H6    C6   C10   108.13  3.000
 I96  C11   C6   C10   110.42  3.000
 I96  H6    C6   C2    108.12  3.000
 I96  C10   C6   C2    110.32  3.000
 I96  C11   C6   C2    113.41  3.000
 I96  N13   C7   N12   109.52  3.000
 I96  N13   C7   N3    123.00  3.000
 I96  N12   C7   N3    127.47  3.000
 I96  H8    C8   C9    120.54  3.000
 I96  H8    C8   C4    119.45  3.000
 I96  C9    C8   C4    120.00  3.000
 I96  H9    C9   C8    120.58  3.000
 I96  H9    C9   C5    120.07  3.000
 I96  C8    C9   C5    119.35  3.000
 I96  H103  C10  H102  107.54  3.000
 I96  H103  C10  H101  107.41  3.000
 I96  H102  C10  H101  108.09  3.000
 I96  H103  C10  C6    112.23  3.000
 I96  H102  C10  C6    110.89  3.000
 I96  H101  C10  C6    110.50  3.000
 I96  H113  C11  H112  107.20  3.000
 I96  H113  C11  H111  108.09  3.000
 I96  H112  C11  H111  107.83  3.000
 I96  H113  C11  C6    112.32  3.000
 I96  H112  C11  C6    109.61  3.000
 I96  H111  C11  C6    111.60  3.000
 I96  C14   N12  C7    102.77  3.000
 I96  HN13  N13  N15   120.65  3.000
 I96  HN13  N13  C7    129.19  3.000
 I96  N15   N13  C7    110.13  3.000
 I96  S16   C14  N15   121.31  3.000
 I96  N15   C14  N12   115.47  3.000
 I96  S16   C14  N12   123.16  3.000
 I96  C14   N15  N13   102.09  3.000
 I96  C17   S16  C14   100.04  3.000
 I96  H172  C17  H171  108.59  3.000
 I96  H172  C17  C18   109.78  3.000
 I96  H171  C17  C18   112.21  3.000
 I96  H172  C17  S16   109.17  3.000
 I96  H171  C17  S16   108.21  3.000
 I96  C18   C17  S16   108.83  3.000
 I96  S20   C18  C19   110.79  3.000
 I96  C19   C18  C17   127.77  3.000
 I96  S20   C18  C17   121.43  3.000
 I96  H19   C19  C21   124.17  3.000
 I96  H19   C19  C18   122.81  3.000
 I96  C21   C19  C18   113.03  3.000
 I96  C22   S20  C18    92.13  3.000
 I96  H21   C21  C22   123.47  3.000
 I96  H21   C21  C19   124.03  3.000
 I96  C22   C21  C19   112.50  3.000
 I96  H22   C22  C21   128.10  3.000
 I96  H22   C22  S20   120.35  3.000
 I96  C21   C22  S20   111.55  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
 I96  CONST_01  C9    C8   C4   C1      0.00   0.0  0
 I96  CONST_02  C9    C5   C2   C1      0.00   0.0  0
 I96  CONST_03  C8    C4   C1   C2      0.00   0.0  0
 I96  CONST_04  C8    C9   C5   C2      0.00   0.0  0
 I96  CONST_05  C5    C2   C1   C4      0.00   0.0  0
 I96  CONST_06  C5    C9   C8   C4      0.00   0.0  0
 I96  CONST_07  N15   C14  N12  C7      0.00   0.0  0
 I96  CONST_08  C14   N15  N13  C7      0.00   0.0  0
 I96  CONST_09  N15   N13  C7   N12     0.00   0.0  0
 I96  CONST_10  N13   N15  C14  N12     0.00   0.0  0
 I96  CONST_11  C14   N12  C7   N13     0.00   0.0  0
 I96  CONST_12  C21   C22  S20  C18     0.00   0.0  0
 I96  CONST_13  C22   C21  C19  C18     0.00   0.0  0
 I96  CONST_14  C22   S20  C18  C19     0.00   0.0  0
 I96  CONST_15  S20   C22  C21  C19     0.00   0.0  0
 I96  CONST_16  C21   C19  C18  S20     0.00   0.0  0
 I96  CONST_17  C8    C4   C1   N3    180.00   0.0  0
 I96  CONST_18  C5    C2   C1   N3    180.00   0.0  0
 I96  CONST_19  C14   N12  C7   N3    180.00   0.0  0
 I96  CONST_20  N15   N13  C7   N3    180.00   0.0  0
 I96  CONST_21  C6    C2   C1   C4    180.00   0.0  0
 I96  CONST_22  C9    C5   C2   C6    180.00   0.0  0
 I96  CONST_23  S16   C14  N12  C7    180.00   0.0  0
 I96  CONST_24  S16   C14  N15  N13   180.00   0.0  0
 I96  CONST_25  C22   S20  C18  C17   180.00   0.0  0
 I96  CONST_26  C21   C19  C18  C17   180.00   0.0  0
 I96  CONST_27  H8    C8   C4   C1    180.00   0.0  0
 I96  CONST_28  H5    C5   C2   C1    180.00   0.0  0
 I96  CONST_29  H4    C4   C1   C2    180.00   0.0  0
 I96  CONST_30  H9    C9   C5   C2    180.00   0.0  0
 I96  CONST_31  HN13  N13  C7   N12   180.00   0.0  0
 I96  CONST_32  H22   C22  S20  C18   180.00   0.0  0
 I96  CONST_33  H21   C21  C19  C18   180.00   0.0  0
 I96  CONST_34  H19   C19  C18  S20   180.00   0.0  0
 I96  Var_01    N12   C7   N3   C1      4.62  30.0  2
 I96  Var_02    C7    N3   C1   C2   -145.09  30.0  2
 I96  Var_03    C11   C6   C2   C1    145.69  30.0  2
 I96  Var_04    C18   C17  S16  C14   171.57  30.0  3
 I96  Var_05    S20   C18  C17  S16   -75.09  30.0  2
 I96  Var_06    H111  C11  C6   C2    -54.40  30.0  3
 I96  Var_07    H101  C10  C6   C2    -63.49  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
 I96  plan-1  N3    0.020
 I96  plan-1  C7    0.020
 I96  plan-1  N12   0.020
 I96  plan-1  N13   0.020
 I96  plan-1  C14   0.020
 I96  plan-1  N15   0.020
 I96  plan-1  S16   0.020
 I96  plan-1  HN13  0.020
 I96  plan-2  C17   0.020
 I96  plan-2  C18   0.020
 I96  plan-2  C19   0.020
 I96  plan-2  S20   0.020
 I96  plan-2  C21   0.020
 I96  plan-2  C22   0.020
 I96  plan-2  H19   0.020
 I96  plan-2  H21   0.020
 I96  plan-2  H22   0.020
 I96  plan-3  C1    0.020
 I96  plan-3  C2    0.020
 I96  plan-3  N3    0.020
 I96  plan-3  C4    0.020
 I96  plan-3  C5    0.020
 I96  plan-3  C6    0.020
 I96  plan-3  C8    0.020
 I96  plan-3  C9    0.020
 I96  plan-3  H4    0.020
 I96  plan-3  H5    0.020
 I96  plan-3  H8    0.020
 I96  plan-3  H9    0.020

