# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 06:58:21 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 1-(1H-imidazol-1-yl)-4,4-diphenylbutan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CC(c1ccccc1)c2ccccc2)Cn3ccnc3
#
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
 3TG  3TG  1-(1H-imidazol-1-yl)-4,4-diphenylbutan-2-one  ligand  40  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3TG
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
 3TG  C     C  C     0   0.407   1.3446   0.7792  -0.0478
 3TG  N     N  NR5   0  -0.389   3.6956   1.0771   0.6071
 3TG  O     O  O     0  -0.369   1.7079   0.1462  -1.0055
 3TG  CA    C  CH2   0  -0.432   2.3316   1.3376   0.9620
 3TG  CAB   C  CR16  0  -0.273  -0.9296  -3.9833   0.2393
 3TG  CAC   C  CR16  0  -0.271  -5.1093   1.7153   0.0803
 3TG  CAD   C  CR16  0  -0.237  -0.5194  -3.0897   1.2177
 3TG  CAE   C  CR16  0  -0.240  -1.3766  -3.4972  -0.9837
 3TG  CAF   C  CR16  0  -0.238  -4.3805   1.2023   1.1472
 3TG  CAG   C  CR16  0  -0.238  -4.5374   1.7507  -1.1830
 3TG  CAH   C  CR15  0  -0.218   5.5970   0.0937   0.2293
 3TG  CAI   C  CR16  0  -0.328  -0.5560  -1.7207   0.9780
 3TG  CAJ   C  CR16  0  -0.299  -1.4108  -2.1310  -1.2177
 3TG  CAK   C  CR16  0  -0.304  -3.0920   0.7284   0.9496
 3TG  CAL   C  CR16  0  -0.335  -3.2444   1.2784  -1.3757
 3TG  CAM   C  CR15  0  -0.100   4.3858  -0.0810   0.8327
 3TG  CAN   C  CR15  0   0.100   4.4972   1.8784  -0.1284
 3TG  CAO   C  CH2   0  -0.591  -0.0963   1.1085   0.2381
 3TG  NAQ   N  N     0  -0.452   5.6553   1.3220  -0.3677
 3TG  CAS   C  CR6   0   0.181  -1.0022  -1.2232  -0.2423
 3TG  CAT   C  CR6   0   0.198  -2.5067   0.7632  -0.3150
 3TG  CAU   C  CH1   0  -0.417  -1.0956   0.2590  -0.5420
 3TG  HA    H  HCH2  0   0.315   2.1730   2.4141   1.0593
 3TG  HAA   H  HCH2  0   0.310   2.1150   0.9121   1.9444
 3TG  HAC   H  HCR6  0   0.255  -6.1152   2.0832   0.2359
 3TG  HAD   H  HCR6  0   0.255  -0.1634  -3.4549   2.1724
 3TG  HAE   H  HCR6  0   0.254  -1.6939  -4.1838  -1.7584
 3TG  HAF   H  HCR6  0   0.255  -4.8181   1.1698   2.1369
 3TG  HAG   H  HCR6  0   0.255  -5.0954   2.1459  -2.0224
 3TG  HAH   H  HCR5  0   0.252   6.4261  -0.5964   0.2000
 3TG  HAI   H  HCR6  0   0.246  -0.2285  -1.0482   1.7618
 3TG  HAJ   H  HCR6  0   0.249  -1.7589  -1.7607  -2.1754
 3TG  HAK   H  HCR6  0   0.249  -2.5444   0.3231   1.7928
 3TG  HAL   H  HCR6  0   0.250  -2.8045   1.3102  -2.3658
 3TG  HAM   H  HCR5  0   0.290   3.9696  -0.8997   1.3960
 3TG  HAN   H  HCR5  0   0.282   4.1839   2.8611  -0.4489
 3TG  HAO   H  HCH2  0   0.276  -0.2730   1.0698   1.3168
 3TG  HAOA  H  HCH2  0   0.319  -0.2314   2.1634  -0.0280
 3TG  HAU   H  HCH1  0   0.277  -0.8757   0.3858  -1.6054
 3TG  HAB   H  HCR6  0   0.255  -0.8976  -5.0490   0.4254

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
 3TG  O    C     double    1.204  0.020  1.204
 3TG  C    CAO   single    1.505  0.020  1.505
 3TG  C    CA    single    1.518  0.020  1.518
 3TG  CAM  N     aromatic  1.367  0.020  1.367
 3TG  N    CA    single    1.433  0.020  1.433
 3TG  N    CAN   aromatic  1.351  0.020  1.351
 3TG  CA   HA    single    0.970  0.020  1.090
 3TG  CA   HAA   single    0.970  0.020  1.090
 3TG  CAD  CAB   aromatic  1.387  0.020  1.387
 3TG  CAB  CAE   aromatic  1.390  0.020  1.390
 3TG  CAB  HAB   single    0.930  0.020  1.080
 3TG  CAG  CAC   aromatic  1.387  0.020  1.387
 3TG  CAC  CAF   aromatic  1.390  0.020  1.390
 3TG  CAC  HAC   single    0.930  0.020  1.080
 3TG  CAD  CAI   aromatic  1.390  0.020  1.390
 3TG  CAD  HAD   single    0.930  0.020  1.080
 3TG  CAE  CAJ   aromatic  1.386  0.020  1.386
 3TG  CAE  HAE   single    0.930  0.020  1.080
 3TG  CAK  CAF   aromatic  1.387  0.020  1.387
 3TG  CAF  HAF   single    0.930  0.020  1.080
 3TG  CAL  CAG   aromatic  1.390  0.020  1.390
 3TG  CAG  HAG   single    0.930  0.020  1.080
 3TG  CAM  CAH   aromatic  1.364  0.020  1.364
 3TG  CAH  NAQ   aromatic  1.367  0.020  1.367
 3TG  CAH  HAH   single    0.930  0.020  1.080
 3TG  CAI  CAS   aromatic  1.391  0.020  1.391
 3TG  CAI  HAI   single    0.930  0.020  1.080
 3TG  CAS  CAJ   aromatic  1.394  0.020  1.394
 3TG  CAJ  HAJ   single    0.930  0.020  1.080
 3TG  CAT  CAK   aromatic  1.394  0.020  1.394
 3TG  CAK  HAK   single    0.930  0.020  1.080
 3TG  CAL  CAT   aromatic  1.391  0.020  1.391
 3TG  CAL  HAL   single    0.930  0.020  1.080
 3TG  CAM  HAM   single    0.930  0.020  1.080
 3TG  NAQ  CAN   aromatic  1.307  0.020  1.307
 3TG  CAN  HAN   single    0.930  0.020  1.080
 3TG  CAU  CAO   single    1.526  0.020  1.526
 3TG  CAO  HAO   single    0.970  0.020  1.090
 3TG  CAO  HAOA  single    0.970  0.020  1.090
 3TG  CAS  CAU   single    1.515  0.020  1.515
 3TG  CAU  CAT   single    1.516  0.020  1.516
 3TG  CAU  HAU   single    0.970  0.020  1.090

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
 3TG  CAO   C    CA   114.55  3.000
 3TG  CA    C    O    121.74  3.000
 3TG  CAO   C    O    123.70  3.000
 3TG  CAN   N    CAM  107.02  3.000
 3TG  CAN   N    CA   126.28  3.000
 3TG  CAM   N    CA   126.41  3.000
 3TG  HAA   CA   HA   105.96  3.000
 3TG  HAA   CA   N    109.92  3.000
 3TG  HA    CA   N    109.84  3.000
 3TG  HAA   CA   C    109.02  3.000
 3TG  HA    CA   C    109.10  3.000
 3TG  N     CA   C    112.78  3.000
 3TG  HAB   CAB  CAE  120.34  3.000
 3TG  HAB   CAB  CAD  120.28  3.000
 3TG  CAE   CAB  CAD  119.37  3.000
 3TG  HAC   CAC  CAG  120.36  3.000
 3TG  HAC   CAC  CAF  120.16  3.000
 3TG  CAG   CAC  CAF  119.48  3.000
 3TG  HAD   CAD  CAI  119.54  3.000
 3TG  HAD   CAD  CAB  120.13  3.000
 3TG  CAI   CAD  CAB  120.33  3.000
 3TG  HAE   CAE  CAJ  119.80  3.000
 3TG  HAE   CAE  CAB  120.14  3.000
 3TG  CAJ   CAE  CAB  120.07  3.000
 3TG  HAF   CAF  CAK  119.70  3.000
 3TG  HAF   CAF  CAC  120.05  3.000
 3TG  CAK   CAF  CAC  120.25  3.000
 3TG  HAG   CAG  CAL  119.73  3.000
 3TG  HAG   CAG  CAC  120.19  3.000
 3TG  CAL   CAG  CAC  120.07  3.000
 3TG  HAH   CAH  NAQ  122.00  3.000
 3TG  HAH   CAH  CAM  127.75  3.000
 3TG  NAQ   CAH  CAM  110.24  3.000
 3TG  HAI   CAI  CAS  120.63  3.000
 3TG  HAI   CAI  CAD  118.58  3.000
 3TG  CAS   CAI  CAD  120.78  3.000
 3TG  HAJ   CAJ  CAS  119.33  3.000
 3TG  HAJ   CAJ  CAE  119.57  3.000
 3TG  CAS   CAJ  CAE  121.10  3.000
 3TG  HAK   CAK  CAT  120.19  3.000
 3TG  HAK   CAK  CAF  119.09  3.000
 3TG  CAT   CAK  CAF  120.71  3.000
 3TG  HAL   CAL  CAT  119.48  3.000
 3TG  HAL   CAL  CAG  119.62  3.000
 3TG  CAT   CAL  CAG  120.90  3.000
 3TG  HAM   CAM  CAH  132.18  3.000
 3TG  HAM   CAM  N    122.34  3.000
 3TG  CAH   CAM  N    105.47  3.000
 3TG  HAN   CAN  NAQ  126.16  3.000
 3TG  HAN   CAN  N    121.93  3.000
 3TG  NAQ   CAN  N    111.90  3.000
 3TG  HAOA  CAO  HAO  104.69  3.000
 3TG  HAOA  CAO  CAU  109.32  3.000
 3TG  HAO   CAO  CAU  112.25  3.000
 3TG  HAOA  CAO  C    106.40  3.000
 3TG  HAO   CAO  C    109.52  3.000
 3TG  CAU   CAO  C    114.08  3.000
 3TG  CAN   NAQ  CAH  105.36  3.000
 3TG  CAU   CAS  CAJ  118.73  3.000
 3TG  CAU   CAS  CAI  122.90  3.000
 3TG  CAJ   CAS  CAI  118.36  3.000
 3TG  CAU   CAT  CAL  120.19  3.000
 3TG  CAU   CAT  CAK  121.23  3.000
 3TG  CAL   CAT  CAK  118.58  3.000
 3TG  HAU   CAU  CAT  107.12  3.000
 3TG  HAU   CAU  CAS  107.06  3.000
 3TG  CAT   CAU  CAS  110.69  3.000
 3TG  HAU   CAU  CAO  107.51  3.000
 3TG  CAT   CAU  CAO  110.36  3.000
 3TG  CAS   CAU  CAO  113.77  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
 3TG  CONST_01  NAQ  CAH  CAM  N      0.00   0.0  0
 3TG  CONST_02  CAH  NAQ  CAN  N      0.00   0.0  0
 3TG  CONST_03  CAS  CAI  CAD  CAB    0.00   0.0  0
 3TG  CONST_04  CAS  CAJ  CAE  CAB    0.00   0.0  0
 3TG  CONST_05  CAT  CAL  CAG  CAC    0.00   0.0  0
 3TG  CONST_06  CAT  CAK  CAF  CAC    0.00   0.0  0
 3TG  CONST_07  CAJ  CAE  CAB  CAD    0.00   0.0  0
 3TG  CONST_08  CAJ  CAS  CAI  CAD    0.00   0.0  0
 3TG  CONST_09  CAI  CAD  CAB  CAE    0.00   0.0  0
 3TG  CONST_10  CAI  CAS  CAJ  CAE    0.00   0.0  0
 3TG  CONST_11  CAL  CAG  CAC  CAF    0.00   0.0  0
 3TG  CONST_12  CAL  CAT  CAK  CAF    0.00   0.0  0
 3TG  CONST_13  CAK  CAF  CAC  CAG    0.00   0.0  0
 3TG  CONST_14  CAK  CAT  CAL  CAG    0.00   0.0  0
 3TG  CONST_15  CAN  N    CAM  CAH    0.00   0.0  0
 3TG  CONST_16  NAQ  CAN  N    CAM    0.00   0.0  0
 3TG  CONST_17  CAN  NAQ  CAH  CAM    0.00   0.0  0
 3TG  CONST_18  CAH  CAM  N    CA   180.00   0.0  0
 3TG  CONST_19  NAQ  CAN  N    CA   180.00   0.0  0
 3TG  CONST_20  CAU  CAS  CAI  CAD  180.00   0.0  0
 3TG  CONST_21  CAU  CAS  CAJ  CAE  180.00   0.0  0
 3TG  CONST_22  CAU  CAT  CAK  CAF  180.00   0.0  0
 3TG  CONST_23  CAU  CAT  CAL  CAG  180.00   0.0  0
 3TG  CONST_24  HAH  CAH  CAM  N    180.00   0.0  0
 3TG  CONST_25  HAI  CAI  CAD  CAB  180.00   0.0  0
 3TG  CONST_26  HAJ  CAJ  CAE  CAB  180.00   0.0  0
 3TG  CONST_27  HAL  CAL  CAG  CAC  180.00   0.0  0
 3TG  CONST_28  HAK  CAK  CAF  CAC  180.00   0.0  0
 3TG  CONST_29  HAE  CAE  CAB  CAD  180.00   0.0  0
 3TG  CONST_30  HAD  CAD  CAB  CAE  180.00   0.0  0
 3TG  CONST_31  HAG  CAG  CAC  CAF  180.00   0.0  0
 3TG  CONST_32  HAF  CAF  CAC  CAG  180.00   0.0  0
 3TG  CONST_33  HAN  CAN  NAQ  CAH  180.00   0.0  0
 3TG  CONST_34  HAB  CAB  CAD  CAI  180.00   0.0  0
 3TG  CONST_35  HAC  CAC  CAF  CAK  180.00   0.0  0
 3TG  CONST_36  HAM  CAM  N    CAN  180.00   0.0  0
 3TG  Var_01    CAT  CAU  CAS  CAI  -96.90  30.0  2
 3TG  Var_02    CAS  CAU  CAT  CAK   63.16  30.0  3
 3TG  Var_03    CAM  N    CA   C    -81.99  30.0  2
 3TG  Var_04    O    C    CA   N      2.63  30.0  1
 3TG  Var_05    CAU  CAO  C    O     16.60  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
 3TG  plan-1  N    0.020
 3TG  plan-1  CA   0.020
 3TG  plan-1  CAH  0.020
 3TG  plan-1  CAM  0.020
 3TG  plan-1  CAN  0.020
 3TG  plan-1  NAQ  0.020
 3TG  plan-1  HAH  0.020
 3TG  plan-1  HAM  0.020
 3TG  plan-1  HAN  0.020
 3TG  plan-2  CAB  0.020
 3TG  plan-2  CAD  0.020
 3TG  plan-2  CAE  0.020
 3TG  plan-2  CAI  0.020
 3TG  plan-2  CAJ  0.020
 3TG  plan-2  CAS  0.020
 3TG  plan-2  CAU  0.020
 3TG  plan-2  HAD  0.020
 3TG  plan-2  HAE  0.020
 3TG  plan-2  HAI  0.020
 3TG  plan-2  HAJ  0.020
 3TG  plan-2  HAB  0.020
 3TG  plan-3  CAC  0.020
 3TG  plan-3  CAF  0.020
 3TG  plan-3  CAG  0.020
 3TG  plan-3  CAK  0.020
 3TG  plan-3  CAL  0.020
 3TG  plan-3  CAT  0.020
 3TG  plan-3  CAU  0.020
 3TG  plan-3  HAC  0.020
 3TG  plan-3  HAF  0.020
 3TG  plan-3  HAG  0.020
 3TG  plan-3  HAK  0.020
 3TG  plan-3  HAL  0.020
 3TG  plan-4  C    0.020
 3TG  plan-4  O    0.020
 3TG  plan-4  CA   0.020
 3TG  plan-4  CAO  0.020

