# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 10:41:43 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: N-[1-({1-[(4-chlorophenyl)methyl]-1H-pyrazol-4-yl}methyl)azetidin-3-yl]-1-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(Cn2cc(CN3CC(C3)NC(=O)c4cn(nn4)C5CC5)cn2)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
 8WG  8WG  N-[1-({1-[(4-chlorophenyl)methyl]-1H-pyrazol-4-yl}methyl)azetidin-3-yl]-1-cyclopropyl-1H-1,2,3-triazole-4-carboxamide  ligand  51  29  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8WG
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
 8WG  C2   C   CR6   0  -0.049  -8.1654   0.3860   0.3162
 8WG  C3   C   CR16  0  -0.199  -7.5297   1.1046  -0.6851
 8WG  C4   C   CR16  0  -0.289  -6.3703   0.5936  -1.2479
 8WG  C5   C   CR6   0   0.143  -5.8441  -0.6220  -0.8223
 8WG  C6   C   CH2   0  -0.411  -4.5645  -1.1507  -1.4129
 8WG  C8   C   CR15  0   0.040  -2.6491  -1.1622   0.1994
 8WG  CL1  CL  CL    0  -0.128  -9.6173   1.0147   1.0244
 8WG  N7   N   NR5   0  -0.256  -3.3999  -0.5899  -0.7588
 8WG  C9   C   CR5   0  -0.158  -1.7215  -0.2230   0.5973
 8WG  C10  C   CH2   0  -0.373  -0.6190  -0.3744   1.5909
 8WG  N11  N   N     0  -0.412   0.4015  -1.2748   1.1046
 8WG  C12  C   C     0  -0.270   1.6335  -1.3915   1.8876
 8WG  C13  C   C     0  -0.123   2.4147  -1.4820   0.5705
 8WG  C14  C   C     0  -0.264   1.1616  -0.8636  -0.0783
 8WG  N15  N   NH1   0  -0.651   3.6519  -0.7669   0.5027
 8WG  C16  C   C     0   0.524   4.6866  -1.1174  -0.2774
 8WG  O17  O   O     0  -0.485   4.7195  -2.1142  -0.9854
 8WG  C18  C   CR5   0   0.005   5.8335  -0.1919  -0.2241
 8WG  C19  C   CR15  0  -0.012   7.0196  -0.2857  -0.9062
 8WG  N20  N   NR5   0  -0.276   7.7073   0.7902  -0.5030
 8WG  N21  N   N     0  -0.076   7.0031   1.5101   0.3634
 8WG  N22  N   N     0  -0.312   5.8766   0.9248   0.5363
 8WG  C23  C   CH1   0  -0.095   8.9970   1.2344  -0.9387
 8WG  C24  C   CH2   0  -0.483  10.0931   1.3247   0.0692
 8WG  C25  C   CH2   0  -0.499  10.1145   0.2456  -0.9674
 8WG  C26  C   CR15  0  -0.069  -2.0181   0.8941  -0.2019
 8WG  N27  N   N     0  -0.286  -3.0359   0.6621  -1.0116
 8WG  C28  C   CR16  0  -0.301  -6.5021  -1.3231   0.1820
 8WG  C29  C   CR16  0  -0.199  -7.6637  -0.8279   0.7571
 8WG  H1   H   HCR6  0   0.281  -7.9319   2.0496  -1.0243
 8WG  H2   H   HCR6  0   0.265  -5.8737   1.1552  -2.0292
 8WG  H3   H   HCH2  0   0.286  -4.5112  -2.2336  -1.3084
 8WG  H4   H   HCH2  0   0.289  -4.4995  -0.9199  -2.4758
 8WG  H6   H   HCH2  0   0.207  -0.2045   0.6230   1.8148
 8WG  H7   H   HCH2  0   0.246  -1.0015  -0.7708   2.5357
 8WG  H9   H   H     0   0.211   1.8881  -0.4716   2.4352
 8WG  H10  H   H     0   0.240   1.6815  -2.2352   2.5786
 8WG  H11  H   H     0   0.273   2.5747  -2.5101   0.2534
 8WG  H12  H   H     0   0.237   0.8179  -1.2693  -1.0316
 8WG  H13  H   H     0   0.209   1.2651   0.2272  -0.1728
 8WG  H14  H   HNH1  0   0.405   3.7146   0.1098   1.0000
 8WG  H15  H   HCR5  0   0.322   7.4056  -1.0015  -1.6111
 8WG  H16  H   HCH1  0   0.303   8.9468   1.9806  -1.7215
 8WG  H17  H   HCH2  0   0.274  10.7785   2.1556  -0.0244
 8WG  H18  H   HCH2  0   0.272   9.8628   1.0393   1.0870
 8WG  H19  H   HCH2  0   0.275   9.9092  -0.7668  -0.6441
 8WG  H20  H   HCH2  0   0.276  10.8120   0.3217  -1.7898
 8WG  H21  H   HCR5  0   0.255  -1.5175   1.8518  -0.2118
 8WG  H22  H   HCR6  0   0.266  -6.1118  -2.2745   0.5233
 8WG  H23  H   HCR6  0   0.281  -8.1697  -1.3848   1.5338
 8WG  H5   H   HCR5  0   0.289  -2.8189  -2.1767   0.5238

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
 8WG  C4   C3   aromatic  1.386  0.020  1.386
 8WG  C4   C5   aromatic  1.391  0.020  1.391
 8WG  C6   N7   single    1.449  0.020  1.449
 8WG  C6   C5   single    1.505  0.020  1.505
 8WG  N27  N7   aromatic  1.328  0.020  1.328
 8WG  N27  C26  aromatic  1.321  0.020  1.321
 8WG  C3   C2   aromatic  1.387  0.020  1.387
 8WG  N7   C8   aromatic  1.345  0.020  1.345
 8WG  C5   C28  aromatic  1.390  0.020  1.390
 8WG  C26  C9   aromatic  1.405  0.020  1.405
 8WG  O17  C16  double    1.223  0.020  1.223
 8WG  C14  C13  single    1.541  0.020  1.541
 8WG  C14  N11  single    1.465  0.020  1.465
 8WG  C8   C9   aromatic  1.379  0.020  1.379
 8WG  C19  N20  aromatic  1.339  0.020  1.339
 8WG  C19  C18  aromatic  1.371  0.020  1.371
 8WG  C13  N15  single    1.431  0.020  1.431
 8WG  C13  C12  single    1.534  0.020  1.534
 8WG  C9   C10  single    1.492  0.020  1.492
 8WG  C23  C24  single    1.492  0.020  1.492
 8WG  C23  N20  single    1.432  0.020  1.432
 8WG  C23  C25  single    1.492  0.020  1.492
 8WG  C16  N15  single    1.342  0.020  1.342
 8WG  C16  C18  single    1.475  0.020  1.475
 8WG  C2   CL1  single    1.733  0.020  1.733
 8WG  C2   C29  aromatic  1.386  0.020  1.386
 8WG  N11  C10  single    1.445  0.020  1.445
 8WG  N11  C12  single    1.464  0.020  1.464
 8WG  C24  C25  single    1.496  0.020  1.496
 8WG  N20  N21  aromatic  1.328  0.020  1.328
 8WG  C28  C29  aromatic  1.387  0.020  1.387
 8WG  C18  N22  aromatic  1.352  0.020  1.352
 8WG  N22  N21  aromatic  1.281  0.020  1.281
 8WG  C3   H1   single    0.930  0.020  1.080
 8WG  C4   H2   single    0.930  0.020  1.080
 8WG  C6   H3   single    0.970  0.020  1.090
 8WG  C6   H4   single    0.970  0.020  1.090
 8WG  C8   H5   single    0.930  0.020  1.080
 8WG  C10  H6   single    0.970  0.020  1.090
 8WG  C10  H7   single    0.970  0.020  1.090
 8WG  C12  H9   single    0.970  0.020  1.090
 8WG  C12  H10  single    0.970  0.020  1.090
 8WG  C13  H11  single    0.970  0.020  1.090
 8WG  C14  H12  single    0.970  0.020  1.090
 8WG  C14  H13  single    0.970  0.020  1.090
 8WG  N15  H14  single    0.860  0.020  1.020
 8WG  C19  H15  single    0.930  0.020  1.080
 8WG  C23  H16  single    0.970  0.020  1.090
 8WG  C24  H17  single    0.970  0.020  1.090
 8WG  C24  H18  single    0.970  0.020  1.090
 8WG  C25  H19  single    0.970  0.020  1.090
 8WG  C25  H20  single    0.970  0.020  1.090
 8WG  C26  H21  single    0.930  0.020  1.080
 8WG  C28  H22  single    0.930  0.020  1.080
 8WG  C29  H23  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
 8WG  C29  C2   CL1  119.41  3.000
 8WG  C29  C2   C3   121.18  3.000
 8WG  CL1  C2   C3   119.41  3.000
 8WG  H1   C3   C4   120.38  3.000
 8WG  H1   C3   C2   120.58  3.000
 8WG  C4   C3   C2   119.04  3.000
 8WG  H2   C4   C5   120.03  3.000
 8WG  H2   C4   C3   119.02  3.000
 8WG  C5   C4   C3   120.94  3.000
 8WG  C28  C5   C6   120.57  3.000
 8WG  C28  C5   C4   118.85  3.000
 8WG  C6   C5   C4   120.56  3.000
 8WG  H4   C6   H3   107.53  3.000
 8WG  H4   C6   N7   108.09  3.000
 8WG  H3   C6   N7   107.59  3.000
 8WG  H4   C6   C5   111.04  3.000
 8WG  H3   C6   C5   110.68  3.000
 8WG  N7   C6   C5   111.73  3.000
 8WG  H5   C8   C9   131.29  3.000
 8WG  H5   C8   N7   121.77  3.000
 8WG  C9   C8   N7   106.94  3.000
 8WG  N27  N7   C8   112.56  3.000
 8WG  C8   N7   C6   127.28  3.000
 8WG  N27  N7   C6   119.95  3.000
 8WG  C26  C9   C10  127.98  3.000
 8WG  C10  C9   C8   128.34  3.000
 8WG  C26  C9   C8   103.62  3.000
 8WG  H7   C10  H6   106.48  3.000
 8WG  H7   C10  N11  108.17  3.000
 8WG  H6   C10  N11  111.49  3.000
 8WG  H7   C10  C9   110.71  3.000
 8WG  H6   C10  C9   108.73  3.000
 8WG  N11  C10  C9   111.16  3.000
 8WG  C14  N11  C12   91.01  3.000
 8WG  C12  N11  C10  117.63  3.000
 8WG  C14  N11  C10  117.60  3.000
 8WG  H10  C12  H9   108.72  3.000
 8WG  H10  C12  C13  118.39  3.000
 8WG  H9   C12  C13  111.02  3.000
 8WG  H10  C12  N11  115.91  3.000
 8WG  H9   C12  N11  113.21  3.000
 8WG  C13  C12  N11   88.51  3.000
 8WG  H11  C13  N15  109.36  3.000
 8WG  H11  C13  C14  112.10  3.000
 8WG  N15  C13  C14  118.87  3.000
 8WG  H11  C13  C12  112.39  3.000
 8WG  N15  C13  C12  116.85  3.000
 8WG  C14  C13  C12   85.62  3.000
 8WG  H13  C14  H12  108.86  3.000
 8WG  H13  C14  C13  110.96  3.000
 8WG  H12  C14  C13  118.34  3.000
 8WG  H13  C14  N11  113.36  3.000
 8WG  H12  C14  N11  115.95  3.000
 8WG  C13  C14  N11   88.24  3.000
 8WG  H14  N15  C16  117.71  3.000
 8WG  H14  N15  C13  117.67  3.000
 8WG  C16  N15  C13  124.31  3.000
 8WG  C18  C16  O17  120.76  3.000
 8WG  C18  C16  N15  114.49  3.000
 8WG  O17  C16  N15  124.74  3.000
 8WG  N22  C18  C19  107.98  3.000
 8WG  N22  C18  C16  124.31  3.000
 8WG  C19  C18  C16  127.71  3.000
 8WG  H15  C19  N20  123.19  3.000
 8WG  H15  C19  C18  132.96  3.000
 8WG  N20  C19  C18  103.85  3.000
 8WG  C23  N20  N21  120.52  3.000
 8WG  N21  N20  C19  111.08  3.000
 8WG  C23  N20  C19  128.33  3.000
 8WG  N22  N21  N20  107.85  3.000
 8WG  N21  N22  C18  109.24  3.000
 8WG  H16  C23  C25  118.52  3.000
 8WG  H16  C23  C24  118.74  3.000
 8WG  C25  C23  C24   60.19  3.000
 8WG  H16  C23  N20  113.08  3.000
 8WG  C25  C23  N20  118.34  3.000
 8WG  C24  C23  N20  118.36  3.000
 8WG  H18  C24  H17  114.79  3.000
 8WG  H18  C24  C25  117.68  3.000
 8WG  H17  C24  C25  119.02  3.000
 8WG  H18  C24  C23  117.59  3.000
 8WG  H17  C24  C23  116.99  3.000
 8WG  C25  C24  C23   59.92  3.000
 8WG  H20  C25  H19  114.55  3.000
 8WG  H20  C25  C24  119.04  3.000
 8WG  H19  C25  C24  117.70  3.000
 8WG  H20  C25  C23  116.82  3.000
 8WG  H19  C25  C23  118.16  3.000
 8WG  C24  C25  C23   59.88  3.000
 8WG  H21  C26  N27  120.46  3.000
 8WG  H21  C26  C9   127.73  3.000
 8WG  N27  C26  C9   111.81  3.000
 8WG  C26  N27  N7   105.07  3.000
 8WG  H22  C28  C29  118.97  3.000
 8WG  H22  C28  C5   119.99  3.000
 8WG  C29  C28  C5   121.04  3.000
 8WG  H23  C29  C28  120.37  3.000
 8WG  H23  C29  C2   120.68  3.000
 8WG  C28  C29  C2   118.94  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
 8WG  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 8WG  CONST_02  C5   C28  C29  C2      0.00   0.0  0
 8WG  CONST_03  C28  C5   C4   C3      0.00   0.0  0
 8WG  CONST_04  C28  C29  C2   C3      0.00   0.0  0
 8WG  CONST_05  C29  C2   C3   C4      0.00   0.0  0
 8WG  CONST_06  C29  C28  C5   C4      0.00   0.0  0
 8WG  CONST_07  C26  N27  N7   C8      0.00   0.0  0
 8WG  CONST_08  N27  C26  C9   C8      0.00   0.0  0
 8WG  CONST_09  C9   C26  N27  N7      0.00   0.0  0
 8WG  CONST_10  C26  C9   C8   N7      0.00   0.0  0
 8WG  CONST_11  N27  N7   C8   C9      0.00   0.0  0
 8WG  CONST_12  N21  N20  C19  C18     0.00   0.0  0
 8WG  CONST_13  N20  N21  N22  C18     0.00   0.0  0
 8WG  CONST_14  N22  N21  N20  C19     0.00   0.0  0
 8WG  CONST_15  N21  N22  C18  C19     0.00   0.0  0
 8WG  CONST_16  N22  C18  C19  N20     0.00   0.0  0
 8WG  CONST_17  C23  N20  C19  C18   180.00   0.0  0
 8WG  CONST_18  C23  N20  N21  N22   180.00   0.0  0
 8WG  CONST_19  C6   C5   C4   C3    180.00   0.0  0
 8WG  CONST_20  CL1  C2   C3   C4    180.00   0.0  0
 8WG  CONST_21  C26  N27  N7   C6    180.00   0.0  0
 8WG  CONST_22  C9   C8   N7   C6    180.00   0.0  0
 8WG  CONST_23  C29  C28  C5   C6    180.00   0.0  0
 8WG  CONST_24  C28  C29  C2   CL1   180.00   0.0  0
 8WG  CONST_25  C10  C9   C8   N7    180.00   0.0  0
 8WG  CONST_26  N27  C26  C9   C10   180.00   0.0  0
 8WG  CONST_27  N20  C19  C18  C16   180.00   0.0  0
 8WG  CONST_28  N21  N22  C18  C16   180.00   0.0  0
 8WG  CONST_29  H2   C4   C3   C2    180.00   0.0  0
 8WG  CONST_30  H22  C28  C29  C2    180.00   0.0  0
 8WG  CONST_31  H23  C29  C2   C3    180.00   0.0  0
 8WG  CONST_32  H1   C3   C4   C5    180.00   0.0  0
 8WG  CONST_33  H21  C26  C9   C8    180.00   0.0  0
 8WG  CONST_34  H15  C19  N20  N21   180.00   0.0  0
 8WG  CONST_35  H5   C8   C9   C26   180.00   0.0  0
 8WG  CONST_36  C18  C16  N15  C13   180.00   0.0  0
 8WG  CONST_37  O17  C16  N15  C13     0.00   0.0  0
 8WG  CONST_38  H14  N15  C16  C18     0.00   0.0  0
 8WG  Var_01    C13  C14  N11  C12    19.70  30.0  1
 8WG  Var_02    C24  C23  N20  C19  -119.02  30.0  1
 8WG  Var_03    C25  C24  C23  N20   108.21  30.0  1
 8WG  Var_04    N7   C6   C5   C4     83.95  30.0  2
 8WG  Var_05    N27  N7   C6   C5    -75.00  30.0  2
 8WG  Var_06    N11  C10  C9   C8     68.31  30.0  2
 8WG  Var_07    C19  C18  C16  N15  -179.88  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 8WG  chir_01  C13  C14  N15  C12  negativ
 8WG  chir_02  C23  C24  N20  C25  both

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
 8WG  plan-1  C16  0.020
 8WG  plan-1  C18  0.020
 8WG  plan-1  C19  0.020
 8WG  plan-1  N20  0.020
 8WG  plan-1  N21  0.020
 8WG  plan-1  N22  0.020
 8WG  plan-1  C23  0.020
 8WG  plan-1  H15  0.020
 8WG  plan-2  C6   0.020
 8WG  plan-2  C8   0.020
 8WG  plan-2  N7   0.020
 8WG  plan-2  C9   0.020
 8WG  plan-2  C10  0.020
 8WG  plan-2  C26  0.020
 8WG  plan-2  N27  0.020
 8WG  plan-2  H21  0.020
 8WG  plan-2  H5   0.020
 8WG  plan-3  C2   0.020
 8WG  plan-3  C3   0.020
 8WG  plan-3  C4   0.020
 8WG  plan-3  C5   0.020
 8WG  plan-3  C6   0.020
 8WG  plan-3  CL1  0.020
 8WG  plan-3  C28  0.020
 8WG  plan-3  C29  0.020
 8WG  plan-3  H1   0.020
 8WG  plan-3  H2   0.020
 8WG  plan-3  H22  0.020
 8WG  plan-3  H23  0.020
 8WG  plan-4  C13  0.020
 8WG  plan-4  N15  0.020
 8WG  plan-4  C16  0.020
 8WG  plan-4  O17  0.020
 8WG  plan-4  C18  0.020
 8WG  plan-4  H14  0.020

