# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 20:20:18 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c(CCc2nn3c(C)cnc(C)c3n2)nc4c1ccc5ncccc45
#
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
 4GK  4GK  2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline  ligand  46  27  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_4GK
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
 4GK  CAC  C  CH3   0  -0.541   1.1033   2.7387  -0.4056
 4GK  NAZ  N  NR5   0  -0.529   1.7381   1.4473  -0.2634
 4GK  CAW  C  CR56  0   0.343   3.0816   1.2474  -0.0991
 4GK  CAH  C  CR16  0  -0.304   4.1480   2.1507   0.0562
 4GK  CAG  C  CR16  0  -0.324   5.4016   1.6228   0.1871
 4GK  CAU  C  CR66  0   0.185   5.6334   0.2163   0.1559
 4GK  NAM  N  N     0  -0.432   6.9105  -0.2152   0.2621
 4GK  CAE  C  CR16  0  -0.088   7.1389  -1.5040   0.2368
 4GK  CAD  C  CR16  0  -0.327   6.1305  -2.4769   0.1055
 4GK  CAF  C  CR16  0  -0.185   4.8301  -2.0648  -0.0091
 4GK  CAV  C  CR66  0  -0.016   4.5482  -0.6874   0.0108
 4GK  CAX  C  CR56  0   0.084   3.2528  -0.1303  -0.1170
 4GK  NAO  N  N     0  -0.462   2.0502  -0.7525  -0.2869
 4GK  CAT  C  CR5   0   0.448   1.1697   0.2144  -0.3789
 4GK  CAK  C  CH2   0  -0.568  -0.2933   0.0065  -0.5528
 4GK  CAJ  C  CH2   0  -0.536  -1.0743   0.1899   0.7600
 4GK  CAS  C  CR5   0   0.339  -2.5328   0.0109   0.5328
 4GK  NAN  N  N     0  -0.476  -3.0903  -1.1776   0.2583
 4GK  NAP  N  N     0  -0.281  -3.3734   1.0362   0.5387
 4GK  NBA  N  N     0  -0.369  -4.5386   0.4616   0.2504
 4GK  CAQ  C  CR6   0   0.344  -5.7455   1.0821   0.1282
 4GK  CAA  C  CH3   0  -0.715  -5.8240   2.5496   0.3283
 4GK  CAY  C  CR56  0   0.472  -4.3677  -0.8794   0.0796
 4GK  CAR  C  CR6   0   0.136  -5.5045  -1.6630  -0.2373
 4GK  CAB  C  CH3   0  -0.729  -5.3568  -3.1337  -0.4277
 4GK  NAL  N  N     0  -0.376  -6.6670  -1.0843  -0.3586
 4GK  CAI  C  CR16  0  -0.204  -6.7836   0.2526  -0.1804
 4GK  H1   H  HCH3  0   0.269   1.3039   3.1621  -1.3888
 4GK  H2   H  HCH3  0   0.269   0.0297   2.6467  -0.2784
 4GK  H3   H  HCH3  0   0.269   1.4757   3.4199   0.3564
 4GK  H4   H  HCR6  0   0.277   3.9913   3.2215   0.0711
 4GK  H5   H  HCR6  0   0.261   6.2589   2.2718   0.3069
 4GK  H6   H  HCR6  0   0.260   8.1742  -1.8165   0.3234
 4GK  H7   H  HCR6  0   0.270   6.3914  -3.5262   0.0945
 4GK  H8   H  HCR6  0   0.265   4.0235  -2.7791  -0.1147
 4GK  H9   H  HCH2  0   0.279  -0.6888   0.6803  -1.3167
 4GK  H10  H  HCH2  0   0.287  -0.4420  -1.0076  -0.9220
 4GK  H11  H  HCH2  0   0.280  -0.7255  -0.5388   1.4935
 4GK  H12  H  HCH2  0   0.270  -0.9001   1.1809   1.1795
 4GK  H13  H  HCH3  0   0.268  -5.1850   3.0765  -0.3814
 4GK  H14  H  HCH3  0   0.266  -6.8475   2.8897   0.1898
 4GK  H15  H  HCH3  0   0.268  -5.4983   2.8275   1.3313
 4GK  H16  H  HCH3  0   0.261  -5.0207  -3.6125   0.4936
 4GK  H17  H  HCH3  0   0.260  -6.3057  -3.5748  -0.7229
 4GK  H18  H  HCH3  0   0.259  -4.6112  -3.3552  -1.1924
 4GK  H19  H  HCR6  0   0.275  -7.7747   0.6709  -0.2965

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
 4GK  CAI  NAL  aromatic  1.354  0.020  1.354
 4GK  CAI  CAQ  aromatic  1.364  0.020  1.364
 4GK  CAA  CAQ  single    1.483  0.020  1.483
 4GK  NAL  CAR  aromatic  1.304  0.020  1.304
 4GK  CAQ  NBA  aromatic  1.363  0.020  1.363
 4GK  CAR  CAB  single    1.490  0.020  1.490
 4GK  CAR  CAY  aromatic  1.417  0.020  1.417
 4GK  NBA  CAY  aromatic  1.363  0.020  1.363
 4GK  NBA  NAP  aromatic  1.331  0.020  1.331
 4GK  CAY  NAN  aromatic  1.324  0.020  1.324
 4GK  NAP  CAS  aromatic  1.326  0.020  1.326
 4GK  NAN  CAS  aromatic  1.341  0.020  1.341
 4GK  CAS  CAJ  single    1.487  0.020  1.487
 4GK  CAJ  CAK  single    1.539  0.020  1.539
 4GK  CAK  CAT  single    1.488  0.020  1.488
 4GK  CAT  NAO  aromatic  1.311  0.020  1.311
 4GK  CAT  NAZ  aromatic  1.363  0.020  1.363
 4GK  NAO  CAX  aromatic  1.365  0.020  1.365
 4GK  CAC  NAZ  single    1.446  0.020  1.446
 4GK  NAZ  CAW  aromatic  1.368  0.020  1.368
 4GK  CAX  CAW  aromatic  1.388  0.020  1.388
 4GK  CAX  CAV  aromatic  1.416  0.020  1.416
 4GK  CAF  CAV  aromatic  1.406  0.020  1.406
 4GK  CAF  CAD  aromatic  1.369  0.020  1.369
 4GK  CAW  CAH  aromatic  1.406  0.020  1.406
 4GK  CAV  CAU  aromatic  1.420  0.020  1.420
 4GK  CAD  CAE  aromatic  1.407  0.020  1.407
 4GK  CAH  CAG  aromatic  1.366  0.020  1.366
 4GK  CAU  CAG  aromatic  1.426  0.020  1.426
 4GK  CAU  NAM  aromatic  1.352  0.020  1.352
 4GK  CAE  NAM  aromatic  1.309  0.020  1.309
 4GK  CAC  H1   single    0.970  0.020  1.090
 4GK  CAC  H2   single    0.970  0.020  1.090
 4GK  CAC  H3   single    0.970  0.020  1.090
 4GK  CAH  H4   single    0.930  0.020  1.080
 4GK  CAG  H5   single    0.930  0.020  1.080
 4GK  CAE  H6   single    0.930  0.020  1.080
 4GK  CAD  H7   single    0.930  0.020  1.080
 4GK  CAF  H8   single    0.930  0.020  1.080
 4GK  CAK  H9   single    0.970  0.020  1.090
 4GK  CAK  H10  single    0.970  0.020  1.090
 4GK  CAJ  H11  single    0.970  0.020  1.090
 4GK  CAJ  H12  single    0.970  0.020  1.090
 4GK  CAA  H13  single    0.970  0.020  1.090
 4GK  CAA  H14  single    0.970  0.020  1.090
 4GK  CAA  H15  single    0.970  0.020  1.090
 4GK  CAB  H16  single    0.970  0.020  1.090
 4GK  CAB  H17  single    0.970  0.020  1.090
 4GK  CAB  H18  single    0.970  0.020  1.090
 4GK  CAI  H19  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
 4GK  H3   CAC  H2   108.04  3.000
 4GK  H3   CAC  H1   109.02  3.000
 4GK  H2   CAC  H1   108.72  3.000
 4GK  H3   CAC  NAZ  109.89  3.000
 4GK  H2   CAC  NAZ  110.31  3.000
 4GK  H1   CAC  NAZ  110.80  3.000
 4GK  CAT  NAZ  CAW  106.71  3.000
 4GK  CAW  NAZ  CAC  124.98  3.000
 4GK  CAT  NAZ  CAC  128.08  3.000
 4GK  CAX  CAW  CAH  123.05  3.000
 4GK  CAH  CAW  NAZ  131.62  3.000
 4GK  CAX  CAW  NAZ  105.34  3.000
 4GK  H4   CAH  CAG  120.91  3.000
 4GK  H4   CAH  CAW  121.82  3.000
 4GK  CAG  CAH  CAW  117.27  3.000
 4GK  H5   CAG  CAU  117.73  3.000
 4GK  H5   CAG  CAH  120.38  3.000
 4GK  CAU  CAG  CAH  121.88  3.000
 4GK  CAV  CAU  NAM  121.79  3.000
 4GK  NAM  CAU  CAG  117.82  3.000
 4GK  CAV  CAU  CAG  120.39  3.000
 4GK  CAE  NAM  CAU  118.52  3.000
 4GK  H6   CAE  CAD  119.48  3.000
 4GK  H6   CAE  NAM  116.65  3.000
 4GK  CAD  CAE  NAM  123.87  3.000
 4GK  H7   CAD  CAF  121.36  3.000
 4GK  H7   CAD  CAE  119.93  3.000
 4GK  CAF  CAD  CAE  118.71  3.000
 4GK  H8   CAF  CAV  119.89  3.000
 4GK  H8   CAF  CAD  121.15  3.000
 4GK  CAV  CAF  CAD  118.96  3.000
 4GK  CAX  CAV  CAF  124.58  3.000
 4GK  CAF  CAV  CAU  118.15  3.000
 4GK  CAX  CAV  CAU  117.27  3.000
 4GK  NAO  CAX  CAV  129.65  3.000
 4GK  CAV  CAX  CAW  120.14  3.000
 4GK  NAO  CAX  CAW  110.21  3.000
 4GK  CAT  NAO  CAX  105.33  3.000
 4GK  CAK  CAT  NAO  124.44  3.000
 4GK  NAO  CAT  NAZ  112.41  3.000
 4GK  CAK  CAT  NAZ  123.13  3.000
 4GK  H10  CAK  H9   106.71  3.000
 4GK  H10  CAK  CAJ  109.32  3.000
 4GK  H9   CAK  CAJ  109.83  3.000
 4GK  H10  CAK  CAT  107.70  3.000
 4GK  H9   CAK  CAT  110.58  3.000
 4GK  CAJ  CAK  CAT  112.51  3.000
 4GK  H12  CAJ  H11  107.29  3.000
 4GK  H12  CAJ  CAS  108.96  3.000
 4GK  H11  CAJ  CAS  109.63  3.000
 4GK  H12  CAJ  CAK  110.83  3.000
 4GK  H11  CAJ  CAK  109.37  3.000
 4GK  CAS  CAJ  CAK  110.69  3.000
 4GK  NAP  CAS  NAN  115.01  3.000
 4GK  NAN  CAS  CAJ  123.07  3.000
 4GK  NAP  CAS  CAJ  121.88  3.000
 4GK  CAY  NAN  CAS  103.24  3.000
 4GK  NBA  NAP  CAS  102.72  3.000
 4GK  CAY  NBA  CAQ  123.23  3.000
 4GK  CAY  NBA  NAP  110.02  3.000
 4GK  CAQ  NBA  NAP  126.75  3.000
 4GK  CAI  CAQ  CAA  126.29  3.000
 4GK  CAA  CAQ  NBA  119.04  3.000
 4GK  CAI  CAQ  NBA  114.67  3.000
 4GK  H15  CAA  H14  108.58  3.000
 4GK  H15  CAA  H13  107.48  3.000
 4GK  H14  CAA  H13  108.51  3.000
 4GK  H15  CAA  CAQ  111.13  3.000
 4GK  H14  CAA  CAQ  110.01  3.000
 4GK  H13  CAA  CAQ  111.05  3.000
 4GK  CAR  CAY  NBA  118.15  3.000
 4GK  NBA  CAY  NAN  109.01  3.000
 4GK  CAR  CAY  NAN  132.84  3.000
 4GK  NAL  CAR  CAB  120.96  3.000
 4GK  CAB  CAR  CAY  119.66  3.000
 4GK  NAL  CAR  CAY  119.38  3.000
 4GK  H18  CAB  H17  108.90  3.000
 4GK  H18  CAB  H16  106.99  3.000
 4GK  H17  CAB  H16  108.66  3.000
 4GK  H18  CAB  CAR  110.96  3.000
 4GK  H17  CAB  CAR  110.40  3.000
 4GK  H16  CAB  CAR  110.84  3.000
 4GK  CAI  NAL  CAR  120.18  3.000
 4GK  H19  CAI  NAL  116.53  3.000
 4GK  H19  CAI  CAQ  119.09  3.000
 4GK  NAL  CAI  CAQ  124.38  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
 4GK  CONST_01  CAX  NAO  CAT  NAZ     0.00   0.0  0
 4GK  CONST_02  NAO  CAX  CAW  NAZ     0.00   0.0  0
 4GK  CONST_03  CAV  CAX  CAW  NAZ   180.00   0.0  0
 4GK  CONST_04  CAG  CAH  CAW  NAZ   180.00   0.0  0
 4GK  CONST_05  NAO  CAT  NAZ  CAW     0.00   0.0  0
 4GK  CONST_06  CAT  NAO  CAX  CAW     0.00   0.0  0
 4GK  CONST_07  CAF  CAV  CAX  CAW   180.00   0.0  0
 4GK  CONST_08  CAU  CAV  CAX  CAW     0.00   0.0  0
 4GK  CONST_09  CAU  CAG  CAH  CAW     0.00   0.0  0
 4GK  CONST_10  CAT  NAZ  CAW  CAH   180.00   0.0  0
 4GK  CONST_11  NAO  CAX  CAW  CAH   180.00   0.0  0
 4GK  CONST_12  CAV  CAX  CAW  CAH     0.00   0.0  0
 4GK  CONST_13  CAV  CAU  CAG  CAH     0.00   0.0  0
 4GK  CONST_14  NAM  CAU  CAG  CAH   180.00   0.0  0
 4GK  CONST_15  CAX  CAW  CAH  CAG     0.00   0.0  0
 4GK  CONST_16  CAX  CAV  CAU  CAG     0.00   0.0  0
 4GK  CONST_17  CAF  CAV  CAU  CAG   180.00   0.0  0
 4GK  CONST_18  CAE  NAM  CAU  CAG   180.00   0.0  0
 4GK  CONST_19  NAO  CAX  CAV  CAU   180.00   0.0  0
 4GK  CONST_20  CAD  CAF  CAV  CAU     0.00   0.0  0
 4GK  CONST_21  CAD  CAE  NAM  CAU     0.00   0.0  0
 4GK  CONST_22  CAX  CAV  CAU  NAM   180.00   0.0  0
 4GK  CONST_23  CAF  CAV  CAU  NAM     0.00   0.0  0
 4GK  CONST_24  CAF  CAD  CAE  NAM     0.00   0.0  0
 4GK  CONST_25  CAV  CAF  CAD  CAE     0.00   0.0  0
 4GK  CONST_26  CAV  CAU  NAM  CAE     0.00   0.0  0
 4GK  CONST_27  CAX  CAV  CAF  CAD   180.00   0.0  0
 4GK  CONST_28  NAO  CAX  CAV  CAF     0.00   0.0  0
 4GK  CONST_29  CAT  NAO  CAX  CAV   180.00   0.0  0
 4GK  CONST_30  CAT  NAZ  CAW  CAX     0.00   0.0  0
 4GK  CONST_31  CAQ  NBA  NAP  CAS   180.00   0.0  0
 4GK  CONST_32  CAY  NBA  NAP  CAS     0.00   0.0  0
 4GK  CONST_33  CAR  CAY  NAN  CAS   180.00   0.0  0
 4GK  CONST_34  NBA  CAY  NAN  CAS     0.00   0.0  0
 4GK  CONST_35  NAL  CAR  CAY  NAN   180.00   0.0  0
 4GK  CONST_36  CAQ  NBA  CAY  NAN   180.00   0.0  0
 4GK  CONST_37  NAP  NBA  CAY  NAN     0.00   0.0  0
 4GK  CONST_38  NBA  NAP  CAS  NAN     0.00   0.0  0
 4GK  CONST_39  CAI  CAQ  NBA  NAP   180.00   0.0  0
 4GK  CONST_40  CAR  CAY  NBA  NAP   180.00   0.0  0
 4GK  CONST_41  CAY  NAN  CAS  NAP     0.00   0.0  0
 4GK  CONST_42  NAL  CAI  CAQ  NBA     0.00   0.0  0
 4GK  CONST_43  NAL  CAR  CAY  NBA     0.00   0.0  0
 4GK  CONST_44  CAR  NAL  CAI  CAQ     0.00   0.0  0
 4GK  CONST_45  CAR  CAY  NBA  CAQ     0.00   0.0  0
 4GK  CONST_46  CAI  NAL  CAR  CAY     0.00   0.0  0
 4GK  CONST_47  CAI  CAQ  NBA  CAY     0.00   0.0  0
 4GK  CONST_48  NAO  CAT  NAZ  CAC   180.00   0.0  0
 4GK  CONST_49  CAX  CAW  NAZ  CAC   180.00   0.0  0
 4GK  CONST_50  CAH  CAW  NAZ  CAC     0.00   0.0  0
 4GK  CONST_51  CAK  CAT  NAZ  CAW   180.00   0.0  0
 4GK  CONST_52  CAK  CAT  NAO  CAX   180.00   0.0  0
 4GK  CONST_53  NBA  NAP  CAS  CAJ   180.00   0.0  0
 4GK  CONST_54  CAY  NAN  CAS  CAJ   180.00   0.0  0
 4GK  CONST_55  CAB  CAR  CAY  NAN     0.00   0.0  0
 4GK  CONST_56  CAA  CAQ  NBA  NAP     0.00   0.0  0
 4GK  CONST_57  CAB  CAR  CAY  NBA   180.00   0.0  0
 4GK  CONST_58  NAL  CAI  CAQ  CAA   180.00   0.0  0
 4GK  CONST_59  CAY  NBA  CAQ  CAA   180.00   0.0  0
 4GK  CONST_60  CAI  NAL  CAR  CAB   180.00   0.0  0
 4GK  CONST_61  H4   CAH  CAW  NAZ     0.00   0.0  0
 4GK  CONST_62  H5   CAG  CAH  CAW   180.00   0.0  0
 4GK  CONST_63  H8   CAF  CAV  CAU   180.00   0.0  0
 4GK  CONST_64  H6   CAE  NAM  CAU   180.00   0.0  0
 4GK  CONST_65  H7   CAD  CAE  NAM   180.00   0.0  0
 4GK  CONST_66  H19  CAI  CAQ  NBA   180.00   0.0  0
 4GK  Var_01    CAJ  CAK  CAT  NAZ   -76.73  30.0  2
 4GK  Var_02    CAS  CAJ  CAK  CAT   178.41  30.0  1
 4GK  Var_03    NAP  CAS  CAJ  CAK  -106.93  30.0  2
 4GK  Var_04    H1   CAC  NAZ  CAW    73.37  30.0  2
 4GK  Var_05    H13  CAA  CAQ  NBA    59.43  30.0  2
 4GK  Var_06    H16  CAB  CAR  CAY    62.95  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
 4GK  plan-1  CAJ  0.020
 4GK  plan-1  CAS  0.020
 4GK  plan-1  NAN  0.020
 4GK  plan-1  NAP  0.020
 4GK  plan-1  NBA  0.020
 4GK  plan-1  CAQ  0.020
 4GK  plan-1  CAA  0.020
 4GK  plan-1  CAY  0.020
 4GK  plan-1  CAR  0.020
 4GK  plan-1  CAB  0.020
 4GK  plan-1  NAL  0.020
 4GK  plan-1  CAI  0.020
 4GK  plan-1  H19  0.020
 4GK  plan-2  CAC  0.020
 4GK  plan-2  NAZ  0.020
 4GK  plan-2  CAW  0.020
 4GK  plan-2  CAH  0.020
 4GK  plan-2  CAG  0.020
 4GK  plan-2  CAU  0.020
 4GK  plan-2  NAM  0.020
 4GK  plan-2  CAE  0.020
 4GK  plan-2  CAD  0.020
 4GK  plan-2  CAF  0.020
 4GK  plan-2  CAV  0.020
 4GK  plan-2  CAX  0.020
 4GK  plan-2  NAO  0.020
 4GK  plan-2  CAT  0.020
 4GK  plan-2  CAK  0.020
 4GK  plan-2  H4   0.020
 4GK  plan-2  H5   0.020
 4GK  plan-2  H6   0.020
 4GK  plan-2  H7   0.020
 4GK  plan-2  H8   0.020

