# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 09:15:31 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 4-phenyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CCc1ccccc1)Cn2cncn2
#
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
 Q86  Q86  4-phenyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one  ligand  29  16  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q86
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
 Q86  C     C  C     0   0.404   0.9691  -0.0303   0.1442
 Q86  N     N  NR5   0  -0.247   3.2968  -0.2829  -0.5721
 Q86  O     O  O     0  -0.380   1.3675   0.4127   1.1915
 Q86  CA    C  CH2   0  -0.410   1.9332  -0.5818  -0.8943
 Q86  CAA   C  CR16  0  -0.240  -4.8404   1.1139  -0.5490
 Q86  CAB   C  CR16  0  -0.272  -5.4945  -0.1110  -0.5461
 Q86  CAC   C  CR16  0  -0.239  -4.8404  -1.2353  -0.0584
 Q86  CAD   C  CR16  0  -0.307  -3.5414  -1.1325   0.4207
 Q86  CAE   C  CR6   0   0.125  -2.8745   0.0907   0.4218
 Q86  CAF   C  CR16  0  -0.308  -3.5408   1.2115  -0.0686
 Q86  CAG   C  CH2   0  -0.509  -1.4509   0.1881   0.8969
 Q86  CAH   C  CH2   0  -0.564  -0.4791  -0.1026  -0.2433
 Q86  NAL   N  N     0  -0.257   3.8375   0.8999  -0.8802
 Q86  CAM   C  CR15  0   0.002   5.0210   0.8342  -0.3208
 Q86  NAN   N  N     0  -0.460   5.2657  -0.3186   0.3386
 Q86  CAO   C  CR15  0   0.115   4.1524  -0.9931   0.1673
 Q86  HA    H  HCH2  0   0.317   1.8036  -1.6650  -0.9451
 Q86  HAA   H  HCH2  0   0.313   1.6988  -0.1896  -1.8844
 Q86  HAB   H  HCR6  0   0.254  -6.5073  -0.1899  -0.9199
 Q86  HAC   H  HCR6  0   0.253  -5.3430  -2.1942  -0.0501
 Q86  HAD   H  HCR6  0   0.247  -3.0394  -2.0147   0.8013
 Q86  HAF   H  HCR6  0   0.247  -3.0390   2.1725  -0.0701
 Q86  HAG   H  HCH2  0   0.256  -1.2590   1.1845   1.2983
 Q86  HAGA  H  HCH2  0   0.255  -1.2814  -0.5220   1.7090
 Q86  HAH   H  HCH2  0   0.293  -0.6282   0.6087  -1.0642
 Q86  HAHA  H  HCH2  0   0.281  -0.6760  -1.0868  -0.6807
 Q86  HAM   H  HCR5  0   0.274   5.7344   1.6407  -0.3955
 Q86  HAO   H  HCR5  0   0.305   3.9289  -1.9808   0.5410
 Q86  HAAA  H  HCR6  0   0.254  -5.3428   1.9974  -0.9221

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
 Q86  O    C     double    1.205  0.020  1.205
 Q86  CA   C     single    1.521  0.020  1.521
 Q86  C    CAH   single    1.501  0.020  1.501
 Q86  CAO  N     aromatic  1.335  0.020  1.335
 Q86  NAL  N     aromatic  1.337  0.020  1.337
 Q86  N    CA    single    1.433  0.020  1.433
 Q86  CA   HA    single    0.970  0.020  1.090
 Q86  CA   HAA   single    0.970  0.020  1.090
 Q86  CAF  CAA   aromatic  1.389  0.020  1.389
 Q86  CAA  CAB   aromatic  1.389  0.020  1.389
 Q86  CAA  HAAA  single    0.930  0.020  1.080
 Q86  CAB  CAC   aromatic  1.389  0.020  1.389
 Q86  CAB  HAB   single    0.930  0.020  1.080
 Q86  CAD  CAC   aromatic  1.388  0.020  1.388
 Q86  CAC  HAC   single    0.930  0.020  1.080
 Q86  CAE  CAD   aromatic  1.393  0.020  1.393
 Q86  CAD  HAD   single    0.930  0.020  1.080
 Q86  CAF  CAE   aromatic  1.393  0.020  1.393
 Q86  CAG  CAE   single    1.504  0.020  1.504
 Q86  CAF  HAF   single    0.930  0.020  1.080
 Q86  CAH  CAG   single    1.526  0.020  1.526
 Q86  CAG  HAG   single    0.970  0.020  1.090
 Q86  CAG  HAGA  single    0.970  0.020  1.090
 Q86  CAH  HAH   single    0.970  0.020  1.090
 Q86  CAH  HAHA  single    0.970  0.020  1.090
 Q86  CAM  NAL   aromatic  1.311  0.020  1.311
 Q86  NAN  CAM   aromatic  1.350  0.020  1.350
 Q86  CAM  HAM   single    0.930  0.020  1.080
 Q86  NAN  CAO   aromatic  1.313  0.020  1.313
 Q86  CAO  HAO   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
 Q86  CAH   C    CA   114.71  3.000
 Q86  CAH   C    O    124.13  3.000
 Q86  CA    C    O    121.16  3.000
 Q86  CAO   N    NAL  109.82  3.000
 Q86  NAL   N    CA   121.19  3.000
 Q86  CAO   N    CA   128.57  3.000
 Q86  HAA   CA   HA   106.80  3.000
 Q86  HAA   CA   N    109.50  3.000
 Q86  HA    CA   N    109.28  3.000
 Q86  HAA   CA   C    110.70  3.000
 Q86  HA    CA   C    108.44  3.000
 Q86  N     CA   C    111.97  3.000
 Q86  HAAA  CAA  CAF  119.74  3.000
 Q86  HAAA  CAA  CAB  120.13  3.000
 Q86  CAF   CAA  CAB  120.13  3.000
 Q86  HAB   CAB  CAC  120.19  3.000
 Q86  HAB   CAB  CAA  120.29  3.000
 Q86  CAC   CAB  CAA  119.53  3.000
 Q86  HAC   CAC  CAD  119.82  3.000
 Q86  HAC   CAC  CAB  120.06  3.000
 Q86  CAD   CAC  CAB  120.12  3.000
 Q86  HAD   CAD  CAE  119.51  3.000
 Q86  HAD   CAD  CAC  119.61  3.000
 Q86  CAE   CAD  CAC  120.87  3.000
 Q86  CAG   CAE  CAF  120.79  3.000
 Q86  CAG   CAE  CAD  120.68  3.000
 Q86  CAF   CAE  CAD  118.50  3.000
 Q86  HAF   CAF  CAE  119.49  3.000
 Q86  HAF   CAF  CAA  119.66  3.000
 Q86  CAE   CAF  CAA  120.85  3.000
 Q86  HAGA  CAG  HAG  107.04  3.000
 Q86  HAGA  CAG  CAH  109.44  3.000
 Q86  HAG   CAG  CAH  109.68  3.000
 Q86  HAGA  CAG  CAE  109.86  3.000
 Q86  HAG   CAG  CAE  109.99  3.000
 Q86  CAH   CAG  CAE  110.76  3.000
 Q86  HAHA  CAH  HAH  105.05  3.000
 Q86  HAHA  CAH  CAG  110.81  3.000
 Q86  HAH   CAH  CAG  110.44  3.000
 Q86  HAHA  CAH  C    108.66  3.000
 Q86  HAH   CAH  C    107.05  3.000
 Q86  CAG   CAH  C    114.36  3.000
 Q86  CAM   NAL  N    102.86  3.000
 Q86  HAM   CAM  NAN  123.49  3.000
 Q86  HAM   CAM  NAL  121.99  3.000
 Q86  NAN   CAM  NAL  114.51  3.000
 Q86  CAO   NAN  CAM  102.78  3.000
 Q86  HAO   CAO  NAN  126.90  3.000
 Q86  HAO   CAO  N    123.07  3.000
 Q86  NAN   CAO  N    110.02  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
 Q86  CONST_01  CAM   NAN  CAO  N       0.00   0.0  0
 Q86  CONST_02  NAN   CAM  NAL  N       0.00   0.0  0
 Q86  CONST_03  CAD   CAE  CAF  CAA     0.00   0.0  0
 Q86  CONST_04  CAD   CAC  CAB  CAA     0.00   0.0  0
 Q86  CONST_05  CAE   CAF  CAA  CAB     0.00   0.0  0
 Q86  CONST_06  CAE   CAD  CAC  CAB     0.00   0.0  0
 Q86  CONST_07  CAF   CAA  CAB  CAC     0.00   0.0  0
 Q86  CONST_08  CAF   CAE  CAD  CAC     0.00   0.0  0
 Q86  CONST_09  NAN   CAO  N    NAL     0.00   0.0  0
 Q86  CONST_10  CAO   NAN  CAM  NAL     0.00   0.0  0
 Q86  CONST_11  CAO   N    NAL  CAM     0.00   0.0  0
 Q86  CONST_12  NAN   CAO  N    CA    180.00   0.0  0
 Q86  CONST_13  CAM   NAL  N    CA    180.00   0.0  0
 Q86  CONST_14  CAG   CAE  CAF  CAA   180.00   0.0  0
 Q86  CONST_15  CAG   CAE  CAD  CAC   180.00   0.0  0
 Q86  CONST_16  HAM   CAM  NAL  N     180.00   0.0  0
 Q86  CONST_17  HAC   CAC  CAB  CAA   180.00   0.0  0
 Q86  CONST_18  HAF   CAF  CAA  CAB   180.00   0.0  0
 Q86  CONST_19  HAD   CAD  CAC  CAB   180.00   0.0  0
 Q86  CONST_20  HAAA  CAA  CAB  CAC   180.00   0.0  0
 Q86  CONST_21  HAB   CAB  CAC  CAD   180.00   0.0  0
 Q86  CONST_22  HAO   CAO  N    NAL   180.00   0.0  0
 Q86  Var_01    CAO   N    CA   C      89.03  30.0  2
 Q86  Var_02    CAH   CAG  CAE  CAD    86.87  30.0  2
 Q86  Var_03    CAE   CAG  CAH  C    -179.86  30.0  3
 Q86  Var_04    O     C    CA   N     -10.44  30.0  3
 Q86  Var_05    CAG   CAH  C    O     -10.96  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
 Q86  plan-1  N     0.020
 Q86  plan-1  CA    0.020
 Q86  plan-1  NAL   0.020
 Q86  plan-1  CAM   0.020
 Q86  plan-1  NAN   0.020
 Q86  plan-1  CAO   0.020
 Q86  plan-1  HAM   0.020
 Q86  plan-1  HAO   0.020
 Q86  plan-2  CAA   0.020
 Q86  plan-2  CAB   0.020
 Q86  plan-2  CAC   0.020
 Q86  plan-2  CAD   0.020
 Q86  plan-2  CAE   0.020
 Q86  plan-2  CAF   0.020
 Q86  plan-2  CAG   0.020
 Q86  plan-2  HAB   0.020
 Q86  plan-2  HAC   0.020
 Q86  plan-2  HAD   0.020
 Q86  plan-2  HAF   0.020
 Q86  plan-2  HAAA  0.020
 Q86  plan-3  C     0.020
 Q86  plan-3  O     0.020
 Q86  plan-3  CA    0.020
 Q86  plan-3  CAH   0.020

