# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 17:08:11 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: (1H-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)n3ccnn3
#
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
 9GU  9GU  (1H-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methanone  ligand  37  23  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9GU
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
 9GU  CAG  C  CH2   0  -0.309  -0.6388   1.7134   0.0045
 9GU  CAH  C  CH2   0  -0.320  -1.9573   1.9420   0.7224
 9GU  NAL  N  NT    0  -0.463  -2.8567   0.8120   0.5582
 9GU  CAM  C  C     0   0.741  -3.9340   0.9405  -0.2217
 9GU  OAN  O  O     0  -0.455  -4.2120   1.8917  -0.9174
 9GU  CAI  C  CH2   0  -0.330  -2.2535  -0.4296   1.0226
 9GU  CAJ  C  CH2   0  -0.298  -0.9392  -0.6657   0.2988
 9GU  NAK  N  NT    0  -0.527  -0.0381   0.4670   0.4364
 9GU  CAF  C  CR6   0   0.401   1.3196   0.2754   0.2598
 9GU  CAA  C  CR16  0  -0.330   1.9524  -0.8869   0.7367
 9GU  CAB  C  CR16  0  -0.257   3.3133  -1.0669   0.6069
 9GU  CAC  C  CR6   0  -0.238   4.1086  -0.0973   0.0008
 9GU  CAO  C  CT    0   1.048   5.5687  -0.3300  -0.1729
 9GU  FAQ  F  F     0  -0.320   5.8343  -1.1178  -1.2315
 9GU  FAR  F  F     0  -0.308   6.2512   0.8055  -0.3666
 9GU  FAP  F  F     0  -0.314   6.1172  -0.9393   0.8890
 9GU  CAD  C  CR16  0  -0.264   3.4991   1.0517  -0.4820
 9GU  CAE  C  CR16  0  -0.354   2.1322   1.2350  -0.3625
 9GU  H1   H  HCH2  0   0.237  -0.7925   1.7384  -1.0835
 9GU  H2   H  HCH2  0   0.271   0.0108   2.5480   0.2649
 9GU  H3   H  HCH2  0   0.268  -1.7725   2.0662   1.7921
 9GU  H4   H  HCH2  0   0.284  -2.4219   2.8526   0.3551
 9GU  H6   H  HCH2  0   0.266  -2.0854  -0.3522   2.0986
 9GU  H7   H  HCH2  0   0.285  -2.9037  -1.2801   0.8519
 9GU  H8   H  HCH2  0   0.275  -0.4976  -1.5656   0.7186
 9GU  H9   H  HCH2  0   0.239  -1.1440  -0.8674  -0.7617
 9GU  H10  H  HCR6  0   0.274   1.3873  -1.6567   1.2425
 9GU  H11  H  HCR6  0   0.270   3.7490  -1.9759   1.0015
 9GU  H12  H  HCR6  0   0.268   4.0751   1.8248  -0.9731
 9GU  H13  H  HCR6  0   0.277   1.7112   2.1386  -0.7778
 9GU  N1   N  NR5   0  -0.363  -4.8575  -0.1547  -0.1908
 9GU  N2   N  N     0  -0.085  -5.2011  -0.7729   0.9403
 9GU  N3   N  N     0  -0.269  -6.1375  -1.5982   0.6620
 9GU  C3   C  CR15  0  -0.180  -6.4248  -1.5256  -0.6610
 9GU  C4   C  CR15  0  -0.036  -5.6154  -0.5834  -1.2231
 9GU  H5   H  HCR5  0   0.289  -7.1805  -2.1382  -1.1228
 9GU  H14  H  HCR5  0   0.324  -5.5130  -0.2141  -2.2282

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
 9GU  OAN  CAM  double    1.211  0.020  1.211
 9GU  CAH  CAG  single    1.519  0.020  1.519
 9GU  CAH  NAL  single    1.454  0.020  1.454
 9GU  CAM  NAL  single    1.336  0.020  1.336
 9GU  CAG  NAK  single    1.449  0.020  1.449
 9GU  NAL  CAI  single    1.456  0.020  1.456
 9GU  CAE  CAD  aromatic  1.384  0.020  1.384
 9GU  CAE  CAF  aromatic  1.403  0.020  1.403
 9GU  NAK  CAF  single    1.383  0.020  1.383
 9GU  NAK  CAJ  single    1.454  0.020  1.454
 9GU  CAI  CAJ  single    1.519  0.020  1.519
 9GU  CAD  CAC  aromatic  1.387  0.020  1.387
 9GU  CAF  CAA  aromatic  1.407  0.020  1.407
 9GU  FAR  CAO  single    1.339  0.020  1.339
 9GU  CAC  CAO  single    1.489  0.020  1.489
 9GU  CAC  CAB  aromatic  1.393  0.020  1.393
 9GU  CAA  CAB  aromatic  1.379  0.020  1.379
 9GU  CAO  FAQ  single    1.346  0.020  1.346
 9GU  CAO  FAP  single    1.342  0.020  1.342
 9GU  CAG  H1   single    0.970  0.020  1.090
 9GU  CAG  H2   single    0.970  0.020  1.090
 9GU  CAH  H3   single    0.970  0.020  1.090
 9GU  CAH  H4   single    0.970  0.020  1.090
 9GU  CAI  H6   single    0.970  0.020  1.090
 9GU  CAI  H7   single    0.970  0.020  1.090
 9GU  CAJ  H8   single    0.970  0.020  1.090
 9GU  CAJ  H9   single    0.970  0.020  1.090
 9GU  CAA  H10  single    0.930  0.020  1.080
 9GU  CAB  H11  single    0.930  0.020  1.080
 9GU  CAD  H12  single    0.930  0.020  1.080
 9GU  CAE  H13  single    0.930  0.020  1.080
 9GU  CAM  N1   single    1.433  0.020  1.433
 9GU  N1   N2   aromatic  1.334  0.020  1.334
 9GU  N2   N3   aromatic  1.279  0.020  1.279
 9GU  N3   C3   aromatic  1.356  0.020  1.356
 9GU  C3   C4   aromatic  1.363  0.020  1.363
 9GU  C4   N1   aromatic  1.350  0.020  1.350
 9GU  C3   H5   single    0.930  0.020  1.080
 9GU  C4   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
 9GU  H2   CAG  H1   107.61  3.000
 9GU  H2   CAG  NAK  109.91  3.000
 9GU  H1   CAG  NAK  111.87  3.000
 9GU  H2   CAG  CAH  106.83  3.000
 9GU  H1   CAG  CAH  110.06  3.000
 9GU  NAK  CAG  CAH  110.39  3.000
 9GU  H4   CAH  H3   107.95  3.000
 9GU  H4   CAH  NAL  110.41  3.000
 9GU  H3   CAH  NAL  107.67  3.000
 9GU  H4   CAH  CAG  109.74  3.000
 9GU  H3   CAH  CAG  109.45  3.000
 9GU  NAL  CAH  CAG  111.52  3.000
 9GU  CAI  NAL  CAM  127.02  3.000
 9GU  CAI  NAL  CAH  111.75  3.000
 9GU  CAM  NAL  CAH  119.34  3.000
 9GU  N1   CAM  OAN  117.71  3.000
 9GU  N1   CAM  NAL  115.69  3.000
 9GU  OAN  CAM  NAL  126.59  3.000
 9GU  H7   CAI  H6   107.64  3.000
 9GU  H7   CAI  CAJ  108.79  3.000
 9GU  H6   CAI  CAJ  110.33  3.000
 9GU  H7   CAI  NAL  111.73  3.000
 9GU  H6   CAI  NAL  108.52  3.000
 9GU  CAJ  CAI  NAL  109.81  3.000
 9GU  H9   CAJ  H8   107.26  3.000
 9GU  H9   CAJ  NAK  110.47  3.000
 9GU  H8   CAJ  NAK  110.90  3.000
 9GU  H9   CAJ  CAI  109.10  3.000
 9GU  H8   CAJ  CAI  107.24  3.000
 9GU  NAK  CAJ  CAI  111.72  3.000
 9GU  CAF  NAK  CAJ  119.25  3.000
 9GU  CAJ  NAK  CAG  112.64  3.000
 9GU  CAF  NAK  CAG  119.22  3.000
 9GU  CAE  CAF  CAA  117.06  3.000
 9GU  CAA  CAF  NAK  120.86  3.000
 9GU  CAE  CAF  NAK  122.05  3.000
 9GU  H10  CAA  CAB  117.85  3.000
 9GU  H10  CAA  CAF  120.80  3.000
 9GU  CAB  CAA  CAF  121.33  3.000
 9GU  H11  CAB  CAC  120.88  3.000
 9GU  H11  CAB  CAA  118.20  3.000
 9GU  CAC  CAB  CAA  120.91  3.000
 9GU  CAD  CAC  CAO  121.32  3.000
 9GU  CAO  CAC  CAB  120.13  3.000
 9GU  CAD  CAC  CAB  118.49  3.000
 9GU  FAP  CAO  FAR  106.93  3.000
 9GU  FAP  CAO  FAQ  106.02  3.000
 9GU  FAR  CAO  FAQ  106.38  3.000
 9GU  FAP  CAO  CAC  112.32  3.000
 9GU  FAQ  CAO  CAC  112.14  3.000
 9GU  FAR  CAO  CAC  112.60  3.000
 9GU  H12  CAD  CAE  118.05  3.000
 9GU  H12  CAD  CAC  121.06  3.000
 9GU  CAE  CAD  CAC  120.89  3.000
 9GU  H13  CAE  CAD  117.55  3.000
 9GU  H13  CAE  CAF  121.14  3.000
 9GU  CAD  CAE  CAF  121.31  3.000
 9GU  C4   N1   N2   110.88  3.000
 9GU  C4   N1   CAM  126.00  3.000
 9GU  N2   N1   CAM  122.58  3.000
 9GU  N3   N2   N1   107.65  3.000
 9GU  C3   N3   N2   109.45  3.000
 9GU  H5   C3   C4   129.27  3.000
 9GU  H5   C3   N3   122.46  3.000
 9GU  C4   C3   N3   108.27  3.000
 9GU  H14  C4   C3   132.77  3.000
 9GU  H14  C4   N1   123.49  3.000
 9GU  C3   C4   N1   103.73  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
 9GU  CONST_01  CAC  CAD  CAE  CAF     0.00   0.0  0
 9GU  CONST_02  CAC  CAB  CAA  CAF     0.00   0.0  0
 9GU  CONST_03  CAD  CAE  CAF  CAA     0.00   0.0  0
 9GU  CONST_04  CAD  CAC  CAB  CAA     0.00   0.0  0
 9GU  CONST_05  CAE  CAD  CAC  CAB     0.00   0.0  0
 9GU  CONST_06  CAE  CAF  CAA  CAB     0.00   0.0  0
 9GU  CONST_07  C3   N3   N2   N1      0.00   0.0  0
 9GU  CONST_08  N3   C3   C4   N1      0.00   0.0  0
 9GU  CONST_09  C3   C4   N1   N2      0.00   0.0  0
 9GU  CONST_10  C4   C3   N3   N2      0.00   0.0  0
 9GU  CONST_11  C4   N1   N2   N3      0.00   0.0  0
 9GU  CONST_12  CAD  CAE  CAF  NAK   180.00   0.0  0
 9GU  CONST_13  CAB  CAA  CAF  NAK   180.00   0.0  0
 9GU  CONST_14  N3   N2   N1   CAM   180.00   0.0  0
 9GU  CONST_15  C3   C4   N1   CAM   180.00   0.0  0
 9GU  CONST_16  CAO  CAC  CAB  CAA   180.00   0.0  0
 9GU  CONST_17  CAE  CAD  CAC  CAO   180.00   0.0  0
 9GU  CONST_18  N1   CAM  NAL  CAH   180.00   0.0  0
 9GU  CONST_22  H13  CAE  CAF  NAK     0.00   0.0  0
 9GU  CONST_23  H10  CAA  CAF  NAK     0.00   0.0  0
 9GU  CONST_24  H12  CAD  CAE  CAF   180.00   0.0  0
 9GU  CONST_25  H11  CAB  CAA  CAF   180.00   0.0  0
 9GU  CONST_26  H5   C3   C4   N1    180.00   0.0  0
 9GU  CONST_27  H14  C4   N1   N2    180.00   0.0  0
 9GU  CONST_28  OAN  CAM  NAL  CAH     0.00   0.0  0
 9GU  Var_01    CAI  NAL  CAH  CAG    56.80  30.0  1
 9GU  Var_02    CAE  CAF  NAK  CAG    -1.95  30.0  2
 9GU  Var_03    CAI  CAJ  NAK  CAG   -54.92  30.0  1
 9GU  Var_04    CAF  NAK  CAG  CAH  -159.02  30.0  1
 9GU  Var_05    CAJ  CAI  NAL  CAH   -56.19  30.0  1
 9GU  Var_06    NAK  CAG  CAH  NAL   -54.51  30.0  1
 9GU  Var_07    NAK  CAJ  CAI  NAL    54.88  30.0  1
 9GU  Var_08    FAR  CAO  CAC  CAB  -160.24  30.0  2

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
 9GU  plan-1  CAH  0.020
 9GU  plan-1  NAL  0.020
 9GU  plan-1  CAM  0.020
 9GU  plan-1  OAN  0.020
 9GU  plan-1  CAI  0.020
 9GU  plan-1  N1   0.020
 9GU  plan-1  N2   0.020
 9GU  plan-1  N3   0.020
 9GU  plan-1  C3   0.020
 9GU  plan-1  C4   0.020
 9GU  plan-1  H5   0.020
 9GU  plan-1  H14  0.020
 9GU  plan-2  NAK  0.020
 9GU  plan-2  CAF  0.020
 9GU  plan-2  CAA  0.020
 9GU  plan-2  CAB  0.020
 9GU  plan-2  CAC  0.020
 9GU  plan-2  CAO  0.020
 9GU  plan-2  CAD  0.020
 9GU  plan-2  CAE  0.020
 9GU  plan-2  H10  0.020
 9GU  plan-2  H11  0.020
 9GU  plan-2  H12  0.020
 9GU  plan-2  H13  0.020

