# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 04:37:11 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]-N-(pyridin-2-yl)-1,3-thiazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1cnnc1c2scc(n2)C(=O)Nc3ccccn3
#
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
 8V7  8V7  2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]-N-(pyridin-2-yl)-1,3-thiazole-4-carboxamide  ligand  36  22  .  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_8V7
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
 8V7  C5   C  CR15  0   0.071   4.3277   1.5484  -0.0183
 8V7  C8   C  CR5   0   0.439   2.9891  -0.1099   0.0018
 8V7  C17  C  CR6   0   0.534  -3.3838   0.2257   0.0166
 8V7  C20  C  CR16  0  -0.342  -5.8743   1.3202  -0.0011
 8V7  C21  C  CR16  0  -0.062  -5.6376  -0.0376   0.1067
 8V7  C1   C  CH3   0  -0.648   1.9392   3.0644   1.2216
 8V7  C2   C  CH1   0  -0.159   1.9124   2.2215  -0.0445
 8V7  C3   C  CH3   0  -0.649   1.9889   3.0651  -1.3080
 8V7  N4   N  NR5   0  -0.457   3.0122   1.2452  -0.0225
 8V7  N6   N  N     0  -0.315   5.0546   0.4651   0.0052
 8V7  N7   N  N     0  -0.323   4.2109  -0.5798   0.0181
 8V7  C9   C  CR5   0   0.022   1.8418  -0.9917   0.0111
 8V7  N10  N  N     0  -0.443   0.5944  -0.6516   0.0133
 8V7  C11  C  CR5   0   0.239  -0.2178  -1.7449   0.0231
 8V7  C12  C  CR15  0  -0.515   0.4264  -2.9446   0.0290
 8V7  S13  S  S2    0   0.327   2.1109  -2.7018   0.0227
 8V7  C14  C  C     0   0.512  -1.6976  -1.6040   0.0238
 8V7  O15  O  O     0  -0.431  -2.4190  -2.5791   0.0195
 8V7  N16  N  NH1   0  -0.744  -2.0978  -0.3042   0.0270
 8V7  C18  C  CR16  0  -0.401  -3.5052   1.6153  -0.0964
 8V7  C19  C  CR16  0  -0.143  -4.7716   2.1618  -0.1026
 8V7  N22  N  N     0  -0.427  -4.4237  -0.5815   0.1181
 8V7  H1   H  HCR5  0   0.314   4.7066   2.5581  -0.0331
 8V7  H2   H  HCR6  0   0.271  -6.8842   1.7049  -0.0041
 8V7  H3   H  HCR6  0   0.265  -6.4665  -0.7312   0.1912
 8V7  H4   H  HCH3  0   0.234   2.8358   3.6841   1.2701
 8V7  H5   H  HCH3  0   0.251   1.0757   3.7286   1.2304
 8V7  H6   H  HCH3  0   0.251   1.8986   2.4422   2.1151
 8V7  H7   H  HCH1  0   0.286   0.9973   1.6361  -0.0638
 8V7  H8   H  HCH3  0   0.234   2.8863   3.6852  -1.3223
 8V7  H9   H  HCH3  0   0.251   1.9811   2.4436  -2.2028
 8V7  H10  H  HCH3  0   0.251   1.1265   3.7296  -1.3491
 8V7  H11  H  HCR5  0   0.327  -0.0027  -3.9342   0.0382
 8V7  H12  H  HNH1  0   0.425  -1.3470   0.3720   0.0058
 8V7  H13  H  HCR6  0   0.274  -2.6287   2.2455  -0.1768
 8V7  H14  H  HCR6  0   0.279  -4.8974   3.2329  -0.1866

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
 8V7  N6   N7   aromatic  1.343  0.020  1.343
 8V7  N6   C5   aromatic  1.305  0.020  1.305
 8V7  N7   C8   aromatic  1.309  0.020  1.309
 8V7  S13  C9   aromatic  1.731  0.020  1.731
 8V7  S13  C12  aromatic  1.702  0.020  1.702
 8V7  C5   N4   aromatic  1.350  0.020  1.350
 8V7  C8   C9   single    1.447  0.020  1.447
 8V7  C8   N4   aromatic  1.356  0.020  1.356
 8V7  C9   N10  aromatic  1.293  0.020  1.293
 8V7  N4   C2   single    1.471  0.020  1.471
 8V7  C12  C11  aromatic  1.362  0.020  1.362
 8V7  N10  C11  aromatic  1.362  0.020  1.362
 8V7  C3   C2   single    1.521  0.020  1.521
 8V7  C11  C14  single    1.486  0.020  1.486
 8V7  C2   C1   single    1.521  0.020  1.521
 8V7  C14  O15  double    1.213  0.020  1.213
 8V7  C14  N16  single    1.360  0.020  1.360
 8V7  N16  C17  single    1.391  0.020  1.391
 8V7  C17  N22  aromatic  1.320  0.020  1.320
 8V7  C17  C18  aromatic  1.399  0.020  1.399
 8V7  N22  C21  aromatic  1.330  0.020  1.330
 8V7  C18  C19  aromatic  1.379  0.020  1.379
 8V7  C21  C20  aromatic  1.383  0.020  1.383
 8V7  C19  C20  aromatic  1.391  0.020  1.391
 8V7  C5   H1   single    0.930  0.020  1.080
 8V7  C20  H2   single    0.930  0.020  1.080
 8V7  C21  H3   single    0.930  0.020  1.080
 8V7  C1   H4   single    0.970  0.020  1.090
 8V7  C1   H5   single    0.970  0.020  1.090
 8V7  C1   H6   single    0.970  0.020  1.090
 8V7  C2   H7   single    0.970  0.020  1.090
 8V7  C3   H8   single    0.970  0.020  1.090
 8V7  C3   H9   single    0.970  0.020  1.090
 8V7  C3   H10  single    0.970  0.020  1.090
 8V7  C12  H11  single    0.930  0.020  1.080
 8V7  N16  H12  single    0.860  0.020  1.020
 8V7  C18  H13  single    0.930  0.020  1.080
 8V7  C19  H14  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
 8V7  H1   C5   N6   125.58  3.000
 8V7  H1   C5   N4   123.53  3.000
 8V7  N6   C5   N4   110.89  3.000
 8V7  C9   C8   N7   121.41  3.000
 8V7  C9   C8   N4   128.52  3.000
 8V7  N7   C8   N4   110.07  3.000
 8V7  N22  C17  C18  123.02  3.000
 8V7  C18  C17  N16  117.33  3.000
 8V7  N22  C17  N16  119.65  3.000
 8V7  H2   C20  C19  121.69  3.000
 8V7  H2   C20  C21  120.65  3.000
 8V7  C19  C20  C21  117.66  3.000
 8V7  H3   C21  N22  115.81  3.000
 8V7  H3   C21  C20  120.23  3.000
 8V7  N22  C21  C20  123.95  3.000
 8V7  H6   C1   H5   108.17  3.000
 8V7  H6   C1   H4   108.57  3.000
 8V7  H5   C1   H4   107.74  3.000
 8V7  H6   C1   C2   111.44  3.000
 8V7  H5   C1   C2   109.30  3.000
 8V7  H4   C1   C2   111.48  3.000
 8V7  H7   C2   N4   105.81  3.000
 8V7  H7   C2   C3   109.05  3.000
 8V7  N4   C2   C3   110.06  3.000
 8V7  H7   C2   C1   109.16  3.000
 8V7  C3   C2   C1   112.53  3.000
 8V7  N4   C2   C1   110.01  3.000
 8V7  H10  C3   H9   108.13  3.000
 8V7  H10  C3   H8   107.69  3.000
 8V7  H9   C3   H8   108.62  3.000
 8V7  H10  C3   C2   109.25  3.000
 8V7  H9   C3   C2   111.44  3.000
 8V7  H8   C3   C2   111.57  3.000
 8V7  C2   N4   C8   130.63  3.000
 8V7  C2   N4   C5   125.43  3.000
 8V7  C8   N4   C5   103.94  3.000
 8V7  N7   N6   C5   107.23  3.000
 8V7  N6   N7   C8   107.87  3.000
 8V7  S13  C9   N10  114.19  3.000
 8V7  N10  C9   C8   127.21  3.000
 8V7  S13  C9   C8   118.60  3.000
 8V7  C11  N10  C9   111.36  3.000
 8V7  C14  C11  C12  123.67  3.000
 8V7  C14  C11  N10  121.17  3.000
 8V7  C12  C11  N10  115.16  3.000
 8V7  H11  C12  S13  121.64  3.000
 8V7  H11  C12  C11  128.32  3.000
 8V7  S13  C12  C11  110.03  3.000
 8V7  C12  S13  C9    89.26  3.000
 8V7  N16  C14  O15  126.40  3.000
 8V7  N16  C14  C11  112.55  3.000
 8V7  O15  C14  C11  121.05  3.000
 8V7  H12  N16  C14  114.89  3.000
 8V7  H12  N16  C17  115.58  3.000
 8V7  C14  N16  C17  129.50  3.000
 8V7  H13  C18  C19  120.83  3.000
 8V7  H13  C18  C17  120.92  3.000
 8V7  C19  C18  C17  118.25  3.000
 8V7  H14  C19  C18  119.96  3.000
 8V7  H14  C19  C20  120.84  3.000
 8V7  C18  C19  C20  119.20  3.000
 8V7  C21  N22  C17  117.91  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
 8V7  CONST_01  C8   N7   N6   C5     0.00   0.0  0
 8V7  CONST_02  N7   C8   N4   C5     0.00   0.0  0
 8V7  CONST_03  C9   C8   N4   C5   180.00   0.0  0
 8V7  CONST_04  C12  S13  C9   C8   180.00   0.0  0
 8V7  CONST_05  C11  N10  C9   C8   180.00   0.0  0
 8V7  CONST_06  N6   C5   N4   C8     0.00   0.0  0
 8V7  CONST_07  C20  C21  N22  C17    0.00   0.0  0
 8V7  CONST_08  C20  C19  C18  C17    0.00   0.0  0
 8V7  CONST_09  C18  C17  N22  C21    0.00   0.0  0
 8V7  CONST_10  C18  C19  C20  C21    0.00   0.0  0
 8V7  CONST_11  N7   N6   C5   N4     0.00   0.0  0
 8V7  CONST_12  N6   N7   C8   N4     0.00   0.0  0
 8V7  CONST_13  S13  C9   C8   N4   180.00   0.0  0
 8V7  CONST_14  N10  C9   C8   N4     0.00   0.0  0
 8V7  CONST_15  C9   C8   N7   N6   180.00   0.0  0
 8V7  CONST_16  S13  C9   C8   N7     0.00   0.0  0
 8V7  CONST_17  N10  C9   C8   N7   180.00   0.0  0
 8V7  CONST_18  C11  C12  S13  C9     0.00   0.0  0
 8V7  CONST_19  C12  C11  N10  C9     0.00   0.0  0
 8V7  CONST_20  C12  S13  C9   N10    0.00   0.0  0
 8V7  CONST_21  S13  C12  C11  N10    0.00   0.0  0
 8V7  CONST_22  S13  C9   N10  C11    0.00   0.0  0
 8V7  CONST_23  N22  C17  C18  C19    0.00   0.0  0
 8V7  CONST_24  N22  C21  C20  C19    0.00   0.0  0
 8V7  CONST_25  N16  C17  N22  C21  180.00   0.0  0
 8V7  CONST_26  N6   C5   N4   C2   180.00   0.0  0
 8V7  CONST_27  N7   C8   N4   C2   180.00   0.0  0
 8V7  CONST_28  C9   C8   N4   C2     0.00   0.0  0
 8V7  CONST_29  C14  C11  N10  C9   180.00   0.0  0
 8V7  CONST_30  C14  C11  C12  S13  180.00   0.0  0
 8V7  CONST_31  C19  C18  C17  N16  180.00   0.0  0
 8V7  CONST_32  H1   C5   N4   C8   180.00   0.0  0
 8V7  CONST_33  H3   C21  N22  C17  180.00   0.0  0
 8V7  CONST_34  H14  C19  C18  C17  180.00   0.0  0
 8V7  CONST_35  H13  C18  C19  C20  180.00   0.0  0
 8V7  CONST_36  H11  C12  S13  C9   180.00   0.0  0
 8V7  CONST_37  H2   C20  C19  C18  180.00   0.0  0
 8V7  CONST_38  C11  C14  N16  C17  180.00   0.0  0
 8V7  CONST_39  N22  C17  N16  C14    0.00   0.0  0
 8V7  CONST_40  C18  C17  N16  C14  180.00   0.0  0
 8V7  CONST_41  H12  N16  C17  C18    0.00   0.0  0
 8V7  CONST_42  O15  C14  N16  C17    0.00   0.0  0
 8V7  Var_01    C3   C2   N4   C5    61.11  30.0  2
 8V7  Var_02    O15  C14  C11  N10  179.28  30.0  2
 8V7  Var_03    H8   C3   C2   N4   -65.40  30.0  3
 8V7  Var_04    H4   C1   C2   N4    65.44  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
 8V7  plan-1  C5   0.020
 8V7  plan-1  C8   0.020
 8V7  plan-1  C2   0.020
 8V7  plan-1  N4   0.020
 8V7  plan-1  N6   0.020
 8V7  plan-1  N7   0.020
 8V7  plan-1  C9   0.020
 8V7  plan-1  H1   0.020
 8V7  plan-2  C8   0.020
 8V7  plan-2  C9   0.020
 8V7  plan-2  N10  0.020
 8V7  plan-2  C11  0.020
 8V7  plan-2  C12  0.020
 8V7  plan-2  S13  0.020
 8V7  plan-2  C14  0.020
 8V7  plan-2  H11  0.020
 8V7  plan-3  C17  0.020
 8V7  plan-3  C20  0.020
 8V7  plan-3  C21  0.020
 8V7  plan-3  N16  0.020
 8V7  plan-3  C18  0.020
 8V7  plan-3  C19  0.020
 8V7  plan-3  N22  0.020
 8V7  plan-3  H2   0.020
 8V7  plan-3  H3   0.020
 8V7  plan-3  H13  0.020
 8V7  plan-3  H14  0.020
 8V7  plan-4  C17  0.020
 8V7  plan-4  C11  0.020
 8V7  plan-4  C14  0.020
 8V7  plan-4  O15  0.020
 8V7  plan-4  N16  0.020
 8V7  plan-4  H12  0.020

