# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 02:19:41 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: (4-phenylpiperazin-1-yl)(1H-1,2,3-triazol-1-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(N1CCN(CC1)c2ccccc2)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
 KAT  KAT  (4-phenylpiperazin-1-yl)(1H-1,2,3-triazol-1-yl)methanone  ligand  34  19  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KAT
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
 KAT  CAG  C  CH2   0  -0.309   1.0215   1.5215   0.1630
 KAT  CAH  C  CH2   0  -0.317  -0.2470   1.7255   0.9723
 KAT  NAL  N  NT    0  -0.463  -1.2361   0.7037   0.6643
 KAT  CAM  C  C     0   0.738  -2.3448   1.0430   0.0019
 KAT  OAN  O  O     0  -0.457  -2.5875   2.1177  -0.5008
 KAT  CAI  C  CH2   0  -0.327  -0.7190  -0.6430   0.8745
 KAT  CAJ  C  CH2   0  -0.297   0.5585  -0.8345   0.0747
 KAT  NAK  N  NT    0  -0.521   1.5412   0.1896   0.3920
 KAT  CAF  C  CR6   0   0.361   2.8669  -0.0690   0.0281
 KAT  CAA  C  CR16  0  -0.323   3.4734  -1.2692   0.4260
 KAT  CAB  C  CR16  0  -0.245   4.7922  -1.5409   0.1075
 KAT  CAC  C  CR16  0  -0.285   5.5558  -0.6230  -0.6059
 KAT  CAD  C  CR16  0  -0.243   4.9684   0.5693  -0.9969
 KAT  CAE  C  CR16  0  -0.354   3.6397   0.8449  -0.6949
 KAT  H1   H  HCH2  0   0.227   0.8160   1.7130  -0.9010
 KAT  H2   H  HCH2  0   0.266   1.7495   2.2612   0.4976
 KAT  H3   H  HCH2  0   0.265  -0.0144   1.6517   2.0376
 KAT  H4   H  HCH2  0   0.281  -0.6551   2.7142   0.7832
 KAT  H6   H  HCH2  0   0.263  -0.5210  -0.7779   1.9399
 KAT  H7   H  HCH2  0   0.281  -1.4372  -1.3971   0.5729
 KAT  H8   H  HCH2  0   0.270   0.9489  -1.8221   0.3119
 KAT  H9   H  HCH2  0   0.228   0.3159  -0.8275  -0.9984
 KAT  H10  H  HCR6  0   0.261   2.9165  -1.9890   1.0122
 KAT  H11  H  HCR6  0   0.253   5.2310  -2.4749   0.4351
 KAT  H12  H  HCR6  0   0.249   6.5886  -0.8350  -0.8485
 KAT  H13  H  HCR6  0   0.254   5.5403   1.2980  -1.5575
 KAT  H14  H  HCR6  0   0.267   3.2162   1.7780  -1.0408
 KAT  N1   N  NR5   0  -0.363  -3.3517   0.0260  -0.0814
 KAT  C2   C  CR15  0  -0.036  -4.2016  -0.1703  -1.1124
 KAT  C1   C  CR15  0  -0.180  -5.0511  -1.1324  -0.6528
 KAT  N3   N  N     0  -0.269  -4.6938  -1.4435   0.6176
 KAT  N2   N  N     0  -0.085  -3.6785  -0.7444   0.9577
 KAT  H5   H  HCR5  0   0.324  -4.1294   0.3538  -2.0491
 KAT  H15  H  HCR5  0   0.289  -5.8793  -1.6056  -1.1523

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
 KAT  OAN  CAM  double    1.211  0.020  1.211
 KAT  CAH  CAG  single    1.518  0.020  1.518
 KAT  CAH  NAL  single    1.455  0.020  1.455
 KAT  CAG  NAK  single    1.448  0.020  1.448
 KAT  CAM  NAL  single    1.335  0.020  1.335
 KAT  NAL  CAI  single    1.458  0.020  1.458
 KAT  CAE  CAD  aromatic  1.390  0.020  1.390
 KAT  CAE  CAF  aromatic  1.398  0.020  1.398
 KAT  NAK  CAF  single    1.399  0.020  1.399
 KAT  NAK  CAJ  single    1.454  0.020  1.454
 KAT  CAD  CAC  aromatic  1.385  0.020  1.385
 KAT  CAF  CAA  aromatic  1.402  0.020  1.402
 KAT  CAI  CAJ  single    1.519  0.020  1.519
 KAT  CAC  CAB  aromatic  1.391  0.020  1.391
 KAT  CAA  CAB  aromatic  1.384  0.020  1.384
 KAT  CAG  H1   single    0.970  0.020  1.090
 KAT  CAG  H2   single    0.970  0.020  1.090
 KAT  CAH  H3   single    0.970  0.020  1.090
 KAT  CAH  H4   single    0.970  0.020  1.090
 KAT  CAI  H6   single    0.970  0.020  1.090
 KAT  CAI  H7   single    0.970  0.020  1.090
 KAT  CAJ  H8   single    0.970  0.020  1.090
 KAT  CAJ  H9   single    0.970  0.020  1.090
 KAT  CAA  H10  single    0.930  0.020  1.080
 KAT  CAB  H11  single    0.930  0.020  1.080
 KAT  CAC  H12  single    0.930  0.020  1.080
 KAT  CAD  H13  single    0.930  0.020  1.080
 KAT  CAE  H14  single    0.930  0.020  1.080
 KAT  CAM  N1   single    1.434  0.020  1.434
 KAT  N1   C2   aromatic  1.351  0.020  1.351
 KAT  C2   C1   aromatic  1.363  0.020  1.363
 KAT  C1   N3   aromatic  1.356  0.020  1.356
 KAT  N3   N2   aromatic  1.279  0.020  1.279
 KAT  N2   N1   aromatic  1.334  0.020  1.334
 KAT  C2   H5   single    0.930  0.020  1.080
 KAT  C1   H15  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
 KAT  H2   CAG  H1   107.66  3.000
 KAT  H2   CAG  NAK  109.63  3.000
 KAT  H1   CAG  NAK  112.33  3.000
 KAT  H2   CAG  CAH  107.64  3.000
 KAT  H1   CAG  CAH  109.63  3.000
 KAT  NAK  CAG  CAH  109.82  3.000
 KAT  H4   CAH  H3   108.13  3.000
 KAT  H4   CAH  NAL  110.30  3.000
 KAT  H3   CAH  NAL  107.67  3.000
 KAT  H4   CAH  CAG  110.08  3.000
 KAT  H3   CAH  CAG  109.43  3.000
 KAT  NAL  CAH  CAG  111.15  3.000
 KAT  CAI  NAL  CAM  126.93  3.000
 KAT  CAI  NAL  CAH  112.15  3.000
 KAT  CAM  NAL  CAH  119.40  3.000
 KAT  N1   CAM  OAN  117.69  3.000
 KAT  N1   CAM  NAL  115.57  3.000
 KAT  OAN  CAM  NAL  126.71  3.000
 KAT  H7   CAI  H6   107.79  3.000
 KAT  H7   CAI  CAJ  108.83  3.000
 KAT  H6   CAI  CAJ  110.21  3.000
 KAT  H7   CAI  NAL  111.57  3.000
 KAT  H6   CAI  NAL  108.61  3.000
 KAT  CAJ  CAI  NAL  109.81  3.000
 KAT  H9   CAJ  H8   107.31  3.000
 KAT  H9   CAJ  NAK  110.93  3.000
 KAT  H8   CAJ  NAK  110.43  3.000
 KAT  H9   CAJ  CAI  109.10  3.000
 KAT  H8   CAJ  CAI  107.54  3.000
 KAT  NAK  CAJ  CAI  111.38  3.000
 KAT  CAF  NAK  CAJ  116.96  3.000
 KAT  CAJ  NAK  CAG  111.76  3.000
 KAT  CAF  NAK  CAG  117.97  3.000
 KAT  CAE  CAF  CAA  117.84  3.000
 KAT  CAA  CAF  NAK  119.62  3.000
 KAT  CAE  CAF  NAK  122.51  3.000
 KAT  H10  CAA  CAB  118.97  3.000
 KAT  H10  CAA  CAF  120.01  3.000
 KAT  CAB  CAA  CAF  121.00  3.000
 KAT  H11  CAB  CAC  120.13  3.000
 KAT  H11  CAB  CAA  119.08  3.000
 KAT  CAC  CAB  CAA  120.78  3.000
 KAT  H12  CAC  CAD  120.67  3.000
 KAT  H12  CAC  CAB  120.65  3.000
 KAT  CAD  CAC  CAB  118.68  3.000
 KAT  H13  CAD  CAE  118.94  3.000
 KAT  H13  CAD  CAC  120.09  3.000
 KAT  CAE  CAD  CAC  120.97  3.000
 KAT  H14  CAE  CAD  118.42  3.000
 KAT  H14  CAE  CAF  120.85  3.000
 KAT  CAD  CAE  CAF  120.73  3.000
 KAT  N2   N1   C2   110.88  3.000
 KAT  N2   N1   CAM  122.44  3.000
 KAT  C2   N1   CAM  126.12  3.000
 KAT  H5   C2   C1   132.79  3.000
 KAT  H5   C2   N1   123.47  3.000
 KAT  C1   C2   N1   103.73  3.000
 KAT  H15  C1   N3   122.45  3.000
 KAT  H15  C1   C2   129.27  3.000
 KAT  N3   C1   C2   108.28  3.000
 KAT  N2   N3   C1   109.45  3.000
 KAT  N3   N2   N1   107.64  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
 KAT  CONST_01  CAC  CAD  CAE  CAF     0.00   0.0  0
 KAT  CONST_02  CAC  CAB  CAA  CAF     0.00   0.0  0
 KAT  CONST_03  CAD  CAE  CAF  CAA     0.00   0.0  0
 KAT  CONST_04  CAD  CAC  CAB  CAA     0.00   0.0  0
 KAT  CONST_05  CAE  CAD  CAC  CAB     0.00   0.0  0
 KAT  CONST_06  CAE  CAF  CAA  CAB     0.00   0.0  0
 KAT  CONST_07  N3   C1   C2   N1      0.00   0.0  0
 KAT  CONST_08  C1   N3   N2   N1      0.00   0.0  0
 KAT  CONST_09  N3   N2   N1   C2      0.00   0.0  0
 KAT  CONST_10  N2   N3   C1   C2      0.00   0.0  0
 KAT  CONST_11  N2   N1   C2   C1      0.00   0.0  0
 KAT  CONST_12  CAD  CAE  CAF  NAK   180.00   0.0  0
 KAT  CONST_13  CAB  CAA  CAF  NAK   180.00   0.0  0
 KAT  CONST_14  C1   C2   N1   CAM   180.00   0.0  0
 KAT  CONST_15  N3   N2   N1   CAM   180.00   0.0  0
 KAT  CONST_16  N1   CAM  NAL  CAH   180.00   0.0  0
 KAT  CONST_20  H14  CAE  CAF  NAK     0.00   0.0  0
 KAT  CONST_21  H10  CAA  CAF  NAK     0.00   0.0  0
 KAT  CONST_22  H13  CAD  CAE  CAF   180.00   0.0  0
 KAT  CONST_23  H11  CAB  CAA  CAF   180.00   0.0  0
 KAT  CONST_24  H12  CAC  CAB  CAA   180.00   0.0  0
 KAT  CONST_25  H15  C1   C2   N1    180.00   0.0  0
 KAT  CONST_26  H5   C2   C1   N3    180.00   0.0  0
 KAT  CONST_27  OAN  CAM  NAL  CAH     0.00   0.0  0
 KAT  Var_01    CAI  NAL  CAH  CAG    56.27  30.0  1
 KAT  Var_02    CAE  CAF  NAK  CAG    -8.42  30.0  2
 KAT  Var_03    CAI  CAJ  NAK  CAG   -57.11  30.0  1
 KAT  Var_04    CAF  NAK  CAG  CAH  -163.38  30.0  1
 KAT  Var_05    CAJ  CAI  NAL  CAH   -55.03  30.0  1
 KAT  Var_06    NAK  CAG  CAH  NAL   -55.98  30.0  1
 KAT  Var_07    NAK  CAJ  CAI  NAL    54.97  30.0  1

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
 KAT  plan-1  CAH  0.020
 KAT  plan-1  NAL  0.020
 KAT  plan-1  CAM  0.020
 KAT  plan-1  OAN  0.020
 KAT  plan-1  CAI  0.020
 KAT  plan-1  N1   0.020
 KAT  plan-1  C2   0.020
 KAT  plan-1  C1   0.020
 KAT  plan-1  N3   0.020
 KAT  plan-1  N2   0.020
 KAT  plan-1  H5   0.020
 KAT  plan-1  H15  0.020
 KAT  plan-2  NAK  0.020
 KAT  plan-2  CAF  0.020
 KAT  plan-2  CAA  0.020
 KAT  plan-2  CAB  0.020
 KAT  plan-2  CAC  0.020
 KAT  plan-2  CAD  0.020
 KAT  plan-2  CAE  0.020
 KAT  plan-2  H10  0.020
 KAT  plan-2  H11  0.020
 KAT  plan-2  H12  0.020
 KAT  plan-2  H13  0.020
 KAT  plan-2  H14  0.020

