# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 03:09:53 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 1-benzyl-4-(benzylamino)-1H-1,2,4-triazol-4-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(N[n+]1cnn(Cc2ccccc2)c1)c3ccccc3
#
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
 JH5  JH5  1-benzyl-4-(benzylamino)-1H-1,2,4-triazol-4-ium  ligand  37  20  .  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_JH5
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
 JH5  C2    C  CH2   0  -0.312  -2.6573   0.6306  -0.6141
 JH5  C4    C  CR16  0  -0.236   4.8466   0.5211  -0.6053
 JH5  C5    C  CR6   0   0.196   3.9157   0.4859   0.4267
 JH5  CAA   C  CR16  0  -0.118   5.8268  -0.4582  -0.6963
 JH5  CAB   C  CR16  0  -0.149   5.8771  -1.4794   0.2423
 JH5  CAC   C  CR16  0  -0.241   4.9496  -1.5177   1.2760
 JH5  CAD   C  CR16  0  -0.280   3.9730  -0.5371   1.3685
 JH5  CAK   C  CR16  0  -0.257  -4.3470  -0.0755   1.1091
 JH5  CAL   C  CR16  0  -0.212  -5.5820  -0.5999   1.4586
 JH5  CAM   C  CR16  0  -0.234  -6.4822  -0.9852   0.4713
 JH5  CAN   C  CR16  0  -0.209  -6.1406  -0.8441  -0.8657
 JH5  CAO   C  CR16  0  -0.280  -4.9001  -0.3231  -1.2140
 JH5  CAP   C  CR6   0   0.093  -3.9973   0.0693  -0.2324
 JH5  CAQ   C  CR15  0   0.139   0.3077   0.3042  -1.5556
 JH5  NAQ   N  NR5   1  -0.287  -0.3412   0.2079  -0.3600
 JH5  CAR   C  CR15  0   0.275   0.4958   0.6681   0.5671
 JH5  NAS   N  NR5   0  -0.238   1.5892   1.0180  -0.0635
 JH5  NAT   N  N     0  -0.144   1.4931   0.7910  -1.3830
 JH5  C3    C  CH2   0  -0.441   2.8342   1.5253   0.5097
 JH5  N4    N  NC1   0  -0.457  -1.6123  -0.2487  -0.0797
 JH5  H21C  H  HCH2  0   0.252  -2.5928   0.7409  -1.7013
 JH5  H22C  H  HCH2  0   0.273  -2.5126   1.6185  -0.1726
 JH5  H4    H  HNC1  0   0.384  -1.6946  -1.1930  -0.4391
 JH5  HAA   H  HCR6  0   0.250   6.5487  -0.4225  -1.5013
 JH5  HAD   H  HCR6  0   0.177   3.2565  -0.5706   2.1813
 JH5  H31C  H  HCH2  0   0.270   2.6138   1.8053   1.5383
 JH5  H32C  H  HCH2  0   0.302   3.0932   2.4295  -0.0375
 JH5  HAB   H  HCR6  0   0.237   6.6404  -2.2430   0.1713
 JH5  HAC   H  HCR6  0   0.218   4.9892  -2.3093   2.0123
 JH5  HAK   H  HCR6  0   0.225  -3.6502   0.2236   1.8829
 JH5  HAL   H  HCR6  0   0.235  -5.8451  -0.7074   2.5029
 JH5  HAM   H  HCR6  0   0.235  -7.4455  -1.3945   0.7467
 JH5  HAN   H  HCR6  0   0.233  -6.8356  -1.1422  -1.6400
 JH5  HAO   H  HCR6  0   0.226  -4.6331  -0.2197  -2.2589
 JH5  HAQ   H  HCR5  0   0.322  -0.1190   0.0044  -2.4991
 JH5  HAR   H  HCR5  0   0.341   0.2973   0.7340   1.6242
 JH5  HA    H  HCR6  0   0.212   4.8088   1.3165  -1.3391

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
 JH5  C2   CAP   single    1.502  0.020  1.502
 JH5  C2   N4    single    1.467  0.020  1.467
 JH5  C4   C5    aromatic  1.390  0.020  1.390
 JH5  C4   CAA   aromatic  1.389  0.020  1.389
 JH5  C5   CAD   aromatic  1.392  0.020  1.392
 JH5  C5   C3    single    1.502  0.020  1.502
 JH5  CAA  CAB   aromatic  1.388  0.020  1.388
 JH5  CAB  CAC   aromatic  1.389  0.020  1.389
 JH5  CAC  CAD   aromatic  1.387  0.020  1.387
 JH5  CAK  CAL   aromatic  1.386  0.020  1.386
 JH5  CAK  CAP   aromatic  1.394  0.020  1.394
 JH5  CAL  CAM   aromatic  1.391  0.020  1.391
 JH5  CAM  CAN   aromatic  1.387  0.020  1.387
 JH5  CAN  CAO   aromatic  1.390  0.020  1.390
 JH5  CAO  CAP   aromatic  1.390  0.020  1.390
 JH5  CAQ  NAQ   aromatic  1.364  0.020  1.364
 JH5  CAQ  NAT   aromatic  1.293  0.020  1.293
 JH5  NAQ  CAR   aromatic  1.331  0.020  1.331
 JH5  NAQ  N4    single    1.379  0.020  1.379
 JH5  CAR  NAS   aromatic  1.310  0.020  1.310
 JH5  NAS  NAT   aromatic  1.342  0.020  1.342
 JH5  NAS  C3    single    1.462  0.020  1.462
 JH5  C2   H21C  single    0.970  0.020  1.090
 JH5  C2   H22C  single    0.970  0.020  1.090
 JH5  N4   H4    single    0.890  0.020  1.040
 JH5  C4   HA    single    0.930  0.020  1.080
 JH5  CAA  HAA   single    0.930  0.020  1.080
 JH5  CAD  HAD   single    0.930  0.020  1.080
 JH5  C3   H31C  single    0.970  0.020  1.090
 JH5  C3   H32C  single    0.970  0.020  1.090
 JH5  CAB  HAB   single    0.930  0.020  1.080
 JH5  CAC  HAC   single    0.930  0.020  1.080
 JH5  CAK  HAK   single    0.930  0.020  1.080
 JH5  CAL  HAL   single    0.930  0.020  1.080
 JH5  CAM  HAM   single    0.930  0.020  1.080
 JH5  CAN  HAN   single    0.930  0.020  1.080
 JH5  CAO  HAO   single    0.930  0.020  1.080
 JH5  CAQ  HAQ   single    0.930  0.020  1.080
 JH5  CAR  HAR   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
 JH5  H22C  C2   H21C  107.62  3.000
 JH5  H22C  C2   N4    107.50  3.000
 JH5  H21C  C2   N4    112.35  3.000
 JH5  H22C  C2   CAP   110.71  3.000
 JH5  H21C  C2   CAP   110.03  3.000
 JH5  N4    C2   CAP   108.61  3.000
 JH5  HA    C4   CAA   119.89  3.000
 JH5  HA    C4   C5    119.88  3.000
 JH5  CAA   C4   C5    120.23  3.000
 JH5  C3    C5   CAD   120.06  3.000
 JH5  C3    C5   C4    120.37  3.000
 JH5  CAD   C5   C4    119.56  3.000
 JH5  HAA   CAA  CAB   120.22  3.000
 JH5  HAA   CAA  C4    119.77  3.000
 JH5  CAB   CAA  C4    120.01  3.000
 JH5  HAB   CAB  CAC   120.02  3.000
 JH5  HAB   CAB  CAA   120.03  3.000
 JH5  CAC   CAB  CAA   119.95  3.000
 JH5  HAC   CAC  CAD   119.85  3.000
 JH5  HAC   CAC  CAB   120.13  3.000
 JH5  CAD   CAC  CAB   120.01  3.000
 JH5  HAD   CAD  CAC   119.57  3.000
 JH5  HAD   CAD  C5    120.19  3.000
 JH5  CAC   CAD  C5    120.24  3.000
 JH5  HAK   CAK  CAP   119.82  3.000
 JH5  HAK   CAK  CAL   119.82  3.000
 JH5  CAP   CAK  CAL   120.36  3.000
 JH5  HAL   CAL  CAM   120.01  3.000
 JH5  HAL   CAL  CAK   119.82  3.000
 JH5  CAM   CAL  CAK   120.17  3.000
 JH5  HAM   CAM  CAN   120.19  3.000
 JH5  HAM   CAM  CAL   120.03  3.000
 JH5  CAN   CAM  CAL   119.78  3.000
 JH5  HAN   CAN  CAO   119.81  3.000
 JH5  HAN   CAN  CAM   120.22  3.000
 JH5  CAO   CAN  CAM   119.96  3.000
 JH5  HAO   CAO  CAP   119.60  3.000
 JH5  HAO   CAO  CAN   119.83  3.000
 JH5  CAP   CAO  CAN   120.57  3.000
 JH5  CAO   CAP  CAK   119.16  3.000
 JH5  CAO   CAP  C2    120.36  3.000
 JH5  CAK   CAP  C2    120.48  3.000
 JH5  HAQ   CAQ  NAT   125.76  3.000
 JH5  HAQ   CAQ  NAQ   124.01  3.000
 JH5  NAT   CAQ  NAQ   110.23  3.000
 JH5  N4    NAQ  CAR   123.53  3.000
 JH5  N4    NAQ  CAQ   129.79  3.000
 JH5  CAR   NAQ  CAQ   106.68  3.000
 JH5  HAR   CAR  NAS   127.56  3.000
 JH5  HAR   CAR  NAQ   126.06  3.000
 JH5  NAS   CAR  NAQ   106.38  3.000
 JH5  C3    NAS  NAT   120.35  3.000
 JH5  C3    NAS  CAR   127.95  3.000
 JH5  NAT   NAS  CAR   111.61  3.000
 JH5  NAS   NAT  CAQ   105.10  3.000
 JH5  H32C  C3   H31C  108.04  3.000
 JH5  H32C  C3   NAS   107.09  3.000
 JH5  H31C  C3   NAS   106.70  3.000
 JH5  H32C  C3   C5    112.08  3.000
 JH5  H31C  C3   C5    112.08  3.000
 JH5  NAS   C3   C5    110.57  3.000
 JH5  H4    N4   NAQ   108.12  3.000
 JH5  H4    N4   C2    111.81  3.000
 JH5  NAQ   N4   C2    112.59  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
 JH5  CONST_01  CAC  CAD  C5   C4      0.00   0.0  0
 JH5  CONST_02  CAC  CAB  CAA  C4      0.00   0.0  0
 JH5  CONST_03  CAB  CAA  C4   C5      0.00   0.0  0
 JH5  CONST_04  CAB  CAC  CAD  C5      0.00   0.0  0
 JH5  CONST_05  CAD  C5   C4   CAA     0.00   0.0  0
 JH5  CONST_06  CAD  CAC  CAB  CAA     0.00   0.0  0
 JH5  CONST_07  CAN  CAM  CAL  CAK     0.00   0.0  0
 JH5  CONST_08  CAN  CAO  CAP  CAK     0.00   0.0  0
 JH5  CONST_09  CAO  CAP  CAK  CAL     0.00   0.0  0
 JH5  CONST_10  CAO  CAN  CAM  CAL     0.00   0.0  0
 JH5  CONST_11  CAP  CAK  CAL  CAM     0.00   0.0  0
 JH5  CONST_12  CAP  CAO  CAN  CAM     0.00   0.0  0
 JH5  CONST_13  NAS  CAR  NAQ  CAQ     0.00   0.0  0
 JH5  CONST_14  CAR  NAS  NAT  CAQ     0.00   0.0  0
 JH5  CONST_15  NAS  NAT  CAQ  NAQ     0.00   0.0  0
 JH5  CONST_16  NAT  NAS  CAR  NAQ     0.00   0.0  0
 JH5  CONST_17  NAT  CAQ  NAQ  CAR     0.00   0.0  0
 JH5  CONST_18  CAL  CAK  CAP  C2    180.00   0.0  0
 JH5  CONST_19  CAN  CAO  CAP  C2    180.00   0.0  0
 JH5  CONST_20  C3   C5   C4   CAA   180.00   0.0  0
 JH5  CONST_21  C3   C5   CAD  CAC   180.00   0.0  0
 JH5  CONST_22  C3   NAS  NAT  CAQ   180.00   0.0  0
 JH5  CONST_23  C3   NAS  CAR  NAQ   180.00   0.0  0
 JH5  CONST_24  N4   NAQ  CAR  NAS   180.00   0.0  0
 JH5  CONST_25  N4   NAQ  CAQ  NAT   180.00   0.0  0
 JH5  CONST_26  HAD  CAD  C5   C4    180.00   0.0  0
 JH5  CONST_27  HAB  CAB  CAA  C4    180.00   0.0  0
 JH5  CONST_28  HAA  CAA  C4   C5    180.00   0.0  0
 JH5  CONST_29  HAC  CAC  CAD  C5    180.00   0.0  0
 JH5  CONST_30  HA   C4   CAA  CAB   180.00   0.0  0
 JH5  CONST_31  HAM  CAM  CAL  CAK   180.00   0.0  0
 JH5  CONST_32  HAO  CAO  CAP  CAK   180.00   0.0  0
 JH5  CONST_33  HAN  CAN  CAM  CAL   180.00   0.0  0
 JH5  CONST_34  HAK  CAK  CAL  CAM   180.00   0.0  0
 JH5  CONST_35  HAL  CAL  CAM  CAN   180.00   0.0  0
 JH5  CONST_36  HAR  CAR  NAQ  CAQ   180.00   0.0  0
 JH5  CONST_37  HAQ  CAQ  NAQ  CAR   180.00   0.0  0
 JH5  Var_01    NAS  C3   C5   C4     97.86  30.0  2
 JH5  Var_02    CAR  NAS  C3   C5    107.87  30.0  1
 JH5  Var_03    N4   C2   CAP  CAK    61.00  30.0  2
 JH5  Var_04    NAQ  N4   C2   CAP  -178.72  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
 JH5  plan-1  CAQ  0.020
 JH5  plan-1  NAQ  0.020
 JH5  plan-1  CAR  0.020
 JH5  plan-1  NAS  0.020
 JH5  plan-1  NAT  0.020
 JH5  plan-1  C3   0.020
 JH5  plan-1  N4   0.020
 JH5  plan-1  HAQ  0.020
 JH5  plan-1  HAR  0.020
 JH5  plan-2  C4   0.020
 JH5  plan-2  C5   0.020
 JH5  plan-2  CAA  0.020
 JH5  plan-2  CAB  0.020
 JH5  plan-2  CAC  0.020
 JH5  plan-2  CAD  0.020
 JH5  plan-2  C3   0.020
 JH5  plan-2  HAA  0.020
 JH5  plan-2  HAD  0.020
 JH5  plan-2  HAB  0.020
 JH5  plan-2  HAC  0.020
 JH5  plan-2  HA   0.020
 JH5  plan-3  C2   0.020
 JH5  plan-3  CAK  0.020
 JH5  plan-3  CAL  0.020
 JH5  plan-3  CAM  0.020
 JH5  plan-3  CAN  0.020
 JH5  plan-3  CAO  0.020
 JH5  plan-3  CAP  0.020
 JH5  plan-3  HAK  0.020
 JH5  plan-3  HAL  0.020
 JH5  plan-3  HAM  0.020
 JH5  plan-3  HAN  0.020
 JH5  plan-3  HAO  0.020
 JH5  plan-4  C2   0.020
 JH5  plan-4  NAQ  0.020
 JH5  plan-4  N4   0.020
 JH5  plan-4  H4   0.020

