# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 20:38:11 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 1-(4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
#
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
 HB2  HB2  1-(4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol  ligand  47  23  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HB2
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
 HB2  CAQ  C  CH3   0  -0.663  -5.7062   1.1599  -2.0812
 HB2  CAP  C  CH2   0  -0.423  -5.0559   0.8113  -0.7501
 HB2  CAO  C  CH2   0  -0.419  -3.5393   0.9480  -0.7889
 HB2  CAN  C  CH2   0  -0.562  -2.8938   0.6097   0.5591
 HB2  CAL  C  CR5   0   0.453  -1.4113   0.7475   0.5152
 HB2  NAK  N  N     0  -0.464  -0.7808   1.8459   0.8308
 HB2  CAH  C  CR56  0  -0.031   0.5220   1.6131   0.5074
 HB2  CAG  C  CR6   0   0.366   1.6318   2.4931   0.6479
 HB2  NAR  N  NH2   0  -0.831   1.4361   3.7328   1.1508
 HB2  NAI  N  N     0  -0.514   2.8251   2.1234   0.2612
 HB2  CAA  C  CR66  0   0.158   3.0049   0.8963  -0.3031
 HB2  CAC  C  CR16  0  -0.304   4.3096   0.5768  -0.7318
 HB2  CAE  C  CR16  0  -0.268   4.5934  -0.6238  -1.3347
 HB2  CAF  C  CR16  0  -0.263   3.5747  -1.5629  -1.5394
 HB2  CAD  C  CR16  0  -0.327   2.2935  -1.2871  -1.1245
 HB2  CAB  C  CR66  0   0.081   1.9748  -0.0710  -0.4934
 HB2  CAJ  C  CR56  0   0.397   0.6927   0.3501  -0.0229
 HB2  NAM  N  NR5   0  -0.544  -0.5644  -0.2058   0.0046
 HB2  CAS  C  CH2   0  -0.343  -0.9693  -1.5601  -0.3206
 HB2  CAT  C  CT    0   0.202  -0.8955  -2.5558   0.8482
 HB2  CAU  C  CH3   0  -0.671  -1.4369  -3.8911   0.3393
 HB2  CAV  C  CH3   0  -0.688   0.5208  -2.7405   1.3844
 HB2  OAW  O  OH1   0  -0.662  -1.7294  -2.0265   1.8610
 HB2  H1   H  HCH3  0   0.229  -6.7894   1.0426  -2.0398
 HB2  H2   H  HCH3  0   0.218  -5.4963   2.1930  -2.3649
 HB2  H3   H  HCH3  0   0.218  -5.3339   0.5170  -2.8811
 HB2  H4   H  HCH2  0   0.218  -5.4573   1.4555   0.0381
 HB2  H5   H  HCH2  0   0.218  -5.3179  -0.2129  -0.4684
 HB2  H6   H  HCH2  0   0.224  -3.1382   0.2957  -1.5719
 HB2  H7   H  HCH2  0   0.230  -3.2676   1.9684  -1.0741
 HB2  H8   H  HCH2  0   0.263  -3.2626   1.3013   1.3187
 HB2  H9   H  HCH2  0   0.263  -3.1876  -0.3891   0.8782
 HB2  H10  H  HNH2  0   0.396   0.5931   3.9117   1.6695
 HB2  H11  H  HNH2  0   0.389   2.2468   4.2590   1.4310
 HB2  H12  H  HCR6  0   0.250   5.0876   1.3137  -0.5755
 HB2  H13  H  HCR6  0   0.254   5.6036  -0.8429  -1.6556
 HB2  H14  H  HCR6  0   0.255   3.7922  -2.5061  -2.0225
 HB2  H15  H  HCR6  0   0.244   1.5307  -2.0308  -1.2972
 HB2  H16  H  HCH2  0   0.287  -1.9955  -1.5230  -0.6872
 HB2  H17  H  HCH2  0   0.284  -0.3760  -1.9229  -1.1565
 HB2  H18  H  HCH3  0   0.230  -0.8316  -4.2728  -0.4840
 HB2  H19  H  HCH3  0   0.240  -1.4198  -4.6393   1.1334
 HB2  H20  H  HCH3  0   0.239  -2.4651  -3.7939  -0.0127
 HB2  H21  H  HCH3  0   0.245   0.9617  -1.8009   1.7181
 HB2  H22  H  HCH3  0   0.244   0.5047  -3.4201   2.2402
 HB2  H23  H  HCH3  0   0.230   1.1791  -3.1843   0.6388
 HB2  H24  H  HOH1  0   0.452  -1.6591  -2.5896   2.6394

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
 HB2  CAF  CAE  aromatic  1.401  0.020  1.401
 HB2  CAF  CAD  aromatic  1.375  0.020  1.375
 HB2  CAE  CAC  aromatic  1.373  0.020  1.373
 HB2  CAV  CAT  single    1.526  0.020  1.526
 HB2  OAW  CAT  single    1.415  0.020  1.415
 HB2  CAD  CAB  aromatic  1.407  0.020  1.407
 HB2  CAT  CAS  single    1.537  0.020  1.537
 HB2  CAT  CAU  single    1.528  0.020  1.528
 HB2  CAC  CAA  aromatic  1.410  0.020  1.410
 HB2  CAS  NAM  single    1.450  0.020  1.450
 HB2  CAB  CAA  aromatic  1.426  0.020  1.426
 HB2  CAB  CAJ  aromatic  1.429  0.020  1.429
 HB2  CAA  NAI  aromatic  1.363  0.020  1.363
 HB2  CAJ  NAM  aromatic  1.375  0.020  1.375
 HB2  CAJ  CAH  aromatic  1.380  0.020  1.380
 HB2  NAM  CAL  aromatic  1.374  0.020  1.374
 HB2  NAI  CAG  aromatic  1.308  0.020  1.308
 HB2  CAL  CAN  single    1.489  0.020  1.489
 HB2  CAL  NAK  aromatic  1.305  0.020  1.305
 HB2  CAH  CAG  aromatic  1.423  0.020  1.423
 HB2  CAH  NAK  aromatic  1.362  0.020  1.362
 HB2  CAG  NAR  single    1.352  0.020  1.352
 HB2  CAP  CAQ  single    1.522  0.020  1.522
 HB2  CAP  CAO  single    1.523  0.020  1.523
 HB2  CAN  CAO  single    1.532  0.020  1.532
 HB2  CAQ  H1   single    0.970  0.020  1.090
 HB2  CAQ  H2   single    0.970  0.020  1.090
 HB2  CAQ  H3   single    0.970  0.020  1.090
 HB2  CAP  H4   single    0.970  0.020  1.090
 HB2  CAP  H5   single    0.970  0.020  1.090
 HB2  CAO  H6   single    0.970  0.020  1.090
 HB2  CAO  H7   single    0.970  0.020  1.090
 HB2  CAN  H8   single    0.970  0.020  1.090
 HB2  CAN  H9   single    0.970  0.020  1.090
 HB2  NAR  H10  single    0.890  0.020  1.040
 HB2  NAR  H11  single    0.890  0.020  1.040
 HB2  CAC  H12  single    0.930  0.020  1.080
 HB2  CAE  H13  single    0.930  0.020  1.080
 HB2  CAF  H14  single    0.930  0.020  1.080
 HB2  CAD  H15  single    0.930  0.020  1.080
 HB2  CAS  H16  single    0.970  0.020  1.090
 HB2  CAS  H17  single    0.970  0.020  1.090
 HB2  CAU  H18  single    0.970  0.020  1.090
 HB2  CAU  H19  single    0.970  0.020  1.090
 HB2  CAU  H20  single    0.970  0.020  1.090
 HB2  CAV  H21  single    0.970  0.020  1.090
 HB2  CAV  H22  single    0.970  0.020  1.090
 HB2  CAV  H23  single    0.970  0.020  1.090
 HB2  OAW  H24  single    0.850  0.020  0.980

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
 HB2  H3   CAQ  H2   107.54  3.000
 HB2  H3   CAQ  H1   107.65  3.000
 HB2  H2   CAQ  H1   107.62  3.000
 HB2  H3   CAQ  CAP  111.12  3.000
 HB2  H2   CAQ  CAP  111.22  3.000
 HB2  H1   CAQ  CAP  111.51  3.000
 HB2  H5   CAP  H4   106.13  3.000
 HB2  H5   CAP  CAO  109.21  3.000
 HB2  H4   CAP  CAO  109.32  3.000
 HB2  H5   CAP  CAQ  109.71  3.000
 HB2  H4   CAP  CAQ  109.78  3.000
 HB2  CAO  CAP  CAQ  112.49  3.000
 HB2  H7   CAO  H6   106.15  3.000
 HB2  H7   CAO  CAN  109.31  3.000
 HB2  H6   CAO  CAN  110.07  3.000
 HB2  H7   CAO  CAP  109.74  3.000
 HB2  H6   CAO  CAP  109.23  3.000
 HB2  CAN  CAO  CAP  112.16  3.000
 HB2  H9   CAN  H8   106.63  3.000
 HB2  H9   CAN  CAL  111.23  3.000
 HB2  H8   CAN  CAL  107.35  3.000
 HB2  H9   CAN  CAO  110.28  3.000
 HB2  H8   CAN  CAO  109.27  3.000
 HB2  CAL  CAN  CAO  111.89  3.000
 HB2  NAM  CAL  NAK  112.09  3.000
 HB2  NAK  CAL  CAN  123.47  3.000
 HB2  NAM  CAL  CAN  124.09  3.000
 HB2  CAH  NAK  CAL  105.12  3.000
 HB2  CAJ  CAH  CAG  120.48  3.000
 HB2  CAG  CAH  NAK  128.06  3.000
 HB2  CAJ  CAH  NAK  111.45  3.000
 HB2  NAI  CAG  NAR  120.08  3.000
 HB2  NAR  CAG  CAH  119.39  3.000
 HB2  NAI  CAG  CAH  120.50  3.000
 HB2  H11  NAR  H10  116.01  3.000
 HB2  H11  NAR  CAG  117.80  3.000
 HB2  H10  NAR  CAG  118.43  3.000
 HB2  CAA  NAI  CAG  119.83  3.000
 HB2  CAB  CAA  CAC  118.31  3.000
 HB2  CAB  CAA  NAI  124.82  3.000
 HB2  CAC  CAA  NAI  116.88  3.000
 HB2  H12  CAC  CAE  120.66  3.000
 HB2  H12  CAC  CAA  117.82  3.000
 HB2  CAE  CAC  CAA  121.52  3.000
 HB2  H13  CAE  CAF  119.99  3.000
 HB2  H13  CAE  CAC  120.00  3.000
 HB2  CAF  CAE  CAC  120.01  3.000
 HB2  H14  CAF  CAD  119.81  3.000
 HB2  H14  CAF  CAE  120.24  3.000
 HB2  CAD  CAF  CAE  119.95  3.000
 HB2  H15  CAD  CAB  120.49  3.000
 HB2  H15  CAD  CAF  118.18  3.000
 HB2  CAB  CAD  CAF  121.33  3.000
 HB2  CAJ  CAB  CAD  127.27  3.000
 HB2  CAJ  CAB  CAA  113.85  3.000
 HB2  CAD  CAB  CAA  118.87  3.000
 HB2  NAM  CAJ  CAB  135.05  3.000
 HB2  NAM  CAJ  CAH  104.43  3.000
 HB2  CAB  CAJ  CAH  120.46  3.000
 HB2  CAS  NAM  CAJ  128.92  3.000
 HB2  CAJ  NAM  CAL  106.89  3.000
 HB2  CAS  NAM  CAL  124.00  3.000
 HB2  H17  CAS  H16  105.45  3.000
 HB2  H17  CAS  CAT  110.02  3.000
 HB2  H16  CAS  CAT  108.84  3.000
 HB2  H17  CAS  NAM  109.36  3.000
 HB2  H16  CAS  NAM  107.83  3.000
 HB2  CAT  CAS  NAM  114.89  3.000
 HB2  OAW  CAT  CAV  109.93  3.000
 HB2  OAW  CAT  CAU  110.89  3.000
 HB2  CAV  CAT  CAU  109.89  3.000
 HB2  CAU  CAT  CAS  107.20  3.000
 HB2  OAW  CAT  CAS  105.88  3.000
 HB2  CAV  CAT  CAS  112.97  3.000
 HB2  H20  CAU  H19  108.10  3.000
 HB2  H20  CAU  H18  108.10  3.000
 HB2  H19  CAU  H18  107.50  3.000
 HB2  H20  CAU  CAT  111.32  3.000
 HB2  H19  CAU  CAT  110.56  3.000
 HB2  H18  CAU  CAT  111.13  3.000
 HB2  H23  CAV  H22  106.96  3.000
 HB2  H23  CAV  H21  108.43  3.000
 HB2  H22  CAV  H21  107.59  3.000
 HB2  H23  CAV  CAT  111.71  3.000
 HB2  H22  CAV  CAT  109.69  3.000
 HB2  H21  CAV  CAT  112.25  3.000
 HB2  H24  OAW  CAT  108.46  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
 HB2  CONST_01  CAB  CAJ  NAM  CAL   180.00   0.0  0
 HB2  CONST_02  CAH  CAJ  NAM  CAL     0.00   0.0  0
 HB2  CONST_03  CAJ  CAH  NAK  CAL     0.00   0.0  0
 HB2  CONST_04  CAG  CAH  NAK  CAL   180.00   0.0  0
 HB2  CONST_05  CAJ  NAM  CAL  NAK     0.00   0.0  0
 HB2  CONST_06  CAB  CAJ  CAH  NAK   180.00   0.0  0
 HB2  CONST_07  NAM  CAJ  CAH  NAK     0.00   0.0  0
 HB2  CONST_08  NAI  CAG  CAH  NAK   180.00   0.0  0
 HB2  CONST_09  CAD  CAB  CAJ  CAH   180.00   0.0  0
 HB2  CONST_10  CAA  CAB  CAJ  CAH     0.00   0.0  0
 HB2  CONST_11  CAA  NAI  CAG  CAH     0.00   0.0  0
 HB2  CONST_12  NAM  CAL  NAK  CAH     0.00   0.0  0
 HB2  CONST_13  CAC  CAA  NAI  CAG   180.00   0.0  0
 HB2  CONST_14  CAB  CAA  NAI  CAG     0.00   0.0  0
 HB2  CONST_15  CAB  CAJ  CAH  CAG     0.00   0.0  0
 HB2  CONST_16  NAM  CAJ  CAH  CAG   180.00   0.0  0
 HB2  CONST_17  CAE  CAC  CAA  NAI   180.00   0.0  0
 HB2  CONST_18  CAD  CAB  CAA  NAI   180.00   0.0  0
 HB2  CONST_19  CAJ  CAB  CAA  NAI     0.00   0.0  0
 HB2  CONST_20  CAJ  CAH  CAG  NAI     0.00   0.0  0
 HB2  CONST_21  CAF  CAE  CAC  CAA     0.00   0.0  0
 HB2  CONST_22  CAF  CAD  CAB  CAA     0.00   0.0  0
 HB2  CONST_23  NAM  CAJ  CAB  CAA   180.00   0.0  0
 HB2  CONST_24  CAD  CAF  CAE  CAC     0.00   0.0  0
 HB2  CONST_25  CAD  CAB  CAA  CAC     0.00   0.0  0
 HB2  CONST_26  CAJ  CAB  CAA  CAC   180.00   0.0  0
 HB2  CONST_27  CAB  CAD  CAF  CAE     0.00   0.0  0
 HB2  CONST_28  CAB  CAA  CAC  CAE     0.00   0.0  0
 HB2  CONST_29  CAJ  CAB  CAD  CAF   180.00   0.0  0
 HB2  CONST_30  NAM  CAJ  CAB  CAD     0.00   0.0  0
 HB2  CONST_31  CAJ  NAM  CAL  CAN   180.00   0.0  0
 HB2  CONST_32  CAH  NAK  CAL  CAN   180.00   0.0  0
 HB2  CONST_33  CAS  NAM  CAL  NAK   180.00   0.0  0
 HB2  CONST_34  NAR  CAG  CAH  NAK     0.00   0.0  0
 HB2  CONST_35  CAS  NAM  CAJ  CAH   180.00   0.0  0
 HB2  CONST_36  CAA  NAI  CAG  NAR   180.00   0.0  0
 HB2  CONST_37  CAJ  CAH  CAG  NAR   180.00   0.0  0
 HB2  CONST_38  CAS  NAM  CAJ  CAB     0.00   0.0  0
 HB2  CONST_39  H12  CAC  CAA  NAI     0.00   0.0  0
 HB2  CONST_40  H13  CAE  CAC  CAA   180.00   0.0  0
 HB2  CONST_41  H15  CAD  CAB  CAA   180.00   0.0  0
 HB2  CONST_42  H14  CAF  CAE  CAC   180.00   0.0  0
 HB2  CONST_44  H11  NAR  CAG  CAH   180.00   0.0  0
 HB2  Var_01    NAM  CAL  CAN  CAO   -80.79  30.0  1
 HB2  Var_02    CAT  CAS  NAM  CAL   -87.03  30.0  2
 HB2  Var_03    CAL  CAN  CAO  CAP  -179.90  30.0  1
 HB2  Var_04    CAV  CAT  CAS  NAM   -62.23  30.0  1
 HB2  Var_05    CAN  CAO  CAP  CAQ   179.39  30.0  3
 HB2  Var_06    H1   CAQ  CAP  CAO   179.16  30.0  3
 HB2  Var_07    H21  CAV  CAT  CAS    57.82  30.0  3
 HB2  Var_08    H18  CAU  CAT  CAS    61.35  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
 HB2  plan-1  CAN  0.020
 HB2  plan-1  CAL  0.020
 HB2  plan-1  NAK  0.020
 HB2  plan-1  CAH  0.020
 HB2  plan-1  CAG  0.020
 HB2  plan-1  NAR  0.020
 HB2  plan-1  NAI  0.020
 HB2  plan-1  CAA  0.020
 HB2  plan-1  CAC  0.020
 HB2  plan-1  CAE  0.020
 HB2  plan-1  CAF  0.020
 HB2  plan-1  CAD  0.020
 HB2  plan-1  CAB  0.020
 HB2  plan-1  CAJ  0.020
 HB2  plan-1  NAM  0.020
 HB2  plan-1  CAS  0.020
 HB2  plan-1  H12  0.020
 HB2  plan-1  H13  0.020
 HB2  plan-1  H14  0.020
 HB2  plan-1  H15  0.020
 HB2  plan-2  CAG  0.020
 HB2  plan-2  NAR  0.020
 HB2  plan-2  H10  0.020
 HB2  plan-2  H11  0.020

