# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 04:02:26 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Cn1cnc2c(N)nc3ccccc3c12
#
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
 6T0  6T0  1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine  ligand  34  18  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6T0
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
 6T0  C9   C  CR6   0   0.383  -2.1414   1.5483   0.2147
 6T0  C10  C  CR56  0  -0.035  -0.7524   1.6070  -0.0996
 6T0  C2   C  CR16  0  -0.321  -0.0602  -2.0926  -0.3557
 6T0  C3   C  CR66  0   0.085  -0.6648  -0.8357  -0.1801
 6T0  C4   C  CR66  0   0.160  -2.0534  -0.7639   0.1294
 6T0  C5   C  CR16  0  -0.304  -2.7695  -1.9720   0.2486
 6T0  C6   C  CR16  0  -0.264  -2.1560  -3.1884   0.0721
 6T0  C7   C  CR16  0  -0.265  -0.7904  -3.2515  -0.2338
 6T0  C8   C  CH3   0  -0.657   4.2509  -1.3534   0.0560
 6T0  C1   C  CH3   0  -0.659   3.4705   0.6269   1.3994
 6T0  N8   N  N     0  -0.516  -2.7489   0.3939   0.3161
 6T0  C11  C  CR56  0   0.406  -0.0366   0.4396  -0.2896
 6T0  N12  N  N     0  -0.451   0.0345   2.7075  -0.2771
 6T0  C13  C  CR15  0   0.086   1.2052   2.2172  -0.5675
 6T0  N14  N  NR5   0  -0.505   1.2302   0.8574  -0.5940
 6T0  N15  N  NH2   0  -0.831  -2.8204   2.6929   0.4379
 6T0  C19  C  CH2   0  -0.323   2.4258   0.0708  -0.8321
 6T0  C20  C  CH1   0  -0.262   3.0589  -0.4855   0.4425
 6T0  H1   H  HCR6  0   0.248   0.9915  -2.1678  -0.5917
 6T0  H2   H  HCR6  0   0.251  -3.8251  -1.9151   0.4828
 6T0  H3   H  HCR6  0   0.255  -2.7302  -4.1007   0.1704
 6T0  H4   H  HCR6  0   0.256  -0.3075  -4.2091  -0.3754
 6T0  H5   H  HCH3  0   0.238   4.7120  -1.7938   0.9400
 6T0  H6   H  HCH3  0   0.233   3.9570  -2.1691  -0.6070
 6T0  H7   H  HCH3  0   0.223   5.0135  -0.7645  -0.4586
 6T0  H8   H  HCH3  0   0.220   4.1642   1.3227   0.9210
 6T0  H9   H  HCH3  0   0.236   2.6144   1.1989   1.7600
 6T0  H10  H  HCH3  0   0.240   3.9708   0.2108   2.2744
 6T0  H11  H  HCR5  0   0.294   2.0937   2.7934  -0.7818
 6T0  H12  H  HNH2  0   0.391  -3.8255   2.6569   0.4525
 6T0  H13  H  HNH2  0   0.398  -2.4075   3.5661   0.1589
 6T0  H14  H  HCH2  0   0.275   2.1884  -0.7279  -1.5357
 6T0  H15  H  HCH2  0   0.278   3.1392   0.7230  -1.3391
 6T0  H16  H  HCH1  0   0.239   2.3251  -1.1182   0.9528

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
 6T0  N15  C9   single    1.349  0.020  1.349
 6T0  C9   N8   aromatic  1.308  0.020  1.308
 6T0  C9   C10  aromatic  1.425  0.020  1.425
 6T0  N8   C4   aromatic  1.363  0.020  1.363
 6T0  C10  N12  aromatic  1.364  0.020  1.364
 6T0  C10  C11  aromatic  1.383  0.020  1.383
 6T0  C4   C5   aromatic  1.409  0.020  1.409
 6T0  C4   C3   aromatic  1.424  0.020  1.424
 6T0  C5   C6   aromatic  1.374  0.020  1.374
 6T0  N12  C13  aromatic  1.302  0.020  1.302
 6T0  C1   C20  single    1.524  0.020  1.524
 6T0  C8   C20  single    1.524  0.020  1.524
 6T0  C11  C3   aromatic  1.426  0.020  1.426
 6T0  C11  N14  aromatic  1.368  0.020  1.368
 6T0  C6   C7   aromatic  1.401  0.020  1.401
 6T0  C3   C2   aromatic  1.406  0.020  1.406
 6T0  C13  N14  aromatic  1.360  0.020  1.360
 6T0  N14  C19  single    1.451  0.020  1.451
 6T0  C20  C19  single    1.528  0.020  1.528
 6T0  C7   C2   aromatic  1.375  0.020  1.375
 6T0  C2   H1   single    0.930  0.020  1.080
 6T0  C5   H2   single    0.930  0.020  1.080
 6T0  C6   H3   single    0.930  0.020  1.080
 6T0  C7   H4   single    0.930  0.020  1.080
 6T0  C8   H5   single    0.970  0.020  1.090
 6T0  C8   H6   single    0.970  0.020  1.090
 6T0  C8   H7   single    0.970  0.020  1.090
 6T0  C1   H8   single    0.970  0.020  1.090
 6T0  C1   H9   single    0.970  0.020  1.090
 6T0  C1   H10  single    0.970  0.020  1.090
 6T0  C13  H11  single    0.930  0.020  1.080
 6T0  N15  H12  single    0.890  0.020  1.040
 6T0  N15  H13  single    0.890  0.020  1.040
 6T0  C19  H14  single    0.970  0.020  1.090
 6T0  C19  H15  single    0.970  0.020  1.090
 6T0  C20  H16  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
 6T0  N15  C9   N8   120.13  3.000
 6T0  N8   C9   C10  120.39  3.000
 6T0  N15  C9   C10  119.46  3.000
 6T0  N12  C10  C11  111.38  3.000
 6T0  C11  C10  C9   120.01  3.000
 6T0  N12  C10  C9   128.60  3.000
 6T0  H1   C2   C7   118.53  3.000
 6T0  H1   C2   C3   120.54  3.000
 6T0  C7   C2   C3   120.93  3.000
 6T0  C11  C3   C4   113.65  3.000
 6T0  C11  C3   C2   126.92  3.000
 6T0  C4   C3   C2   119.44  3.000
 6T0  N8   C4   C5   117.20  3.000
 6T0  C5   C4   C3   118.06  3.000
 6T0  N8   C4   C3   124.73  3.000
 6T0  H2   C5   C6   120.65  3.000
 6T0  H2   C5   C4   117.94  3.000
 6T0  C6   C5   C4   121.41  3.000
 6T0  H3   C6   C7   119.94  3.000
 6T0  H3   C6   C5   119.84  3.000
 6T0  C7   C6   C5   120.22  3.000
 6T0  H4   C7   C6   120.24  3.000
 6T0  H4   C7   C2   119.83  3.000
 6T0  C6   C7   C2   119.93  3.000
 6T0  H7   C8   H6   107.75  3.000
 6T0  H7   C8   H5   107.73  3.000
 6T0  H6   C8   H5   107.73  3.000
 6T0  H7   C8   C20  111.00  3.000
 6T0  H6   C8   C20  111.65  3.000
 6T0  H5   C8   C20  110.81  3.000
 6T0  H10  C1   H9   107.15  3.000
 6T0  H10  C1   H8   107.63  3.000
 6T0  H9   C1   H8   108.00  3.000
 6T0  H10  C1   C20  110.44  3.000
 6T0  H9   C1   C20  112.23  3.000
 6T0  H8   C1   C20  111.18  3.000
 6T0  C4   N8   C9   120.12  3.000
 6T0  N14  C11  C3   134.28  3.000
 6T0  N14  C11  C10  104.60  3.000
 6T0  C3   C11  C10  121.11  3.000
 6T0  C13  N12  C10  104.11  3.000
 6T0  H11  C13  N14  120.94  3.000
 6T0  H11  C13  N12  125.65  3.000
 6T0  N14  C13  N12  113.40  3.000
 6T0  C19  N14  C13  124.07  3.000
 6T0  C19  N14  C11  129.34  3.000
 6T0  C13  N14  C11  106.50  3.000
 6T0  H13  N15  H12  116.45  3.000
 6T0  H13  N15  C9   118.96  3.000
 6T0  H12  N15  C9   118.35  3.000
 6T0  H15  C19  H14  106.27  3.000
 6T0  H15  C19  C20  109.52  3.000
 6T0  H14  C19  C20  111.20  3.000
 6T0  H15  C19  N14  106.91  3.000
 6T0  H14  C19  N14  108.88  3.000
 6T0  C20  C19  N14  113.70  3.000
 6T0  H16  C20  C19  108.75  3.000
 6T0  H16  C20  C1   108.06  3.000
 6T0  C19  C20  C1   111.71  3.000
 6T0  H16  C20  C8   108.25  3.000
 6T0  C19  C20  C8   108.65  3.000
 6T0  C1   C20  C8   111.32  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
 6T0  CONST_01  C5   C4   N8   C9   180.00   0.0  0
 6T0  CONST_02  C3   C4   N8   C9     0.00   0.0  0
 6T0  CONST_03  C13  N12  C10  C9   180.00   0.0  0
 6T0  CONST_04  C3   C11  C10  C9     0.00   0.0  0
 6T0  CONST_05  N14  C11  C10  C9   180.00   0.0  0
 6T0  CONST_06  C4   N8   C9   C10    0.00   0.0  0
 6T0  CONST_07  N14  C13  N12  C10    0.00   0.0  0
 6T0  CONST_08  C4   C3   C11  C10    0.00   0.0  0
 6T0  CONST_09  C2   C3   C11  C10  180.00   0.0  0
 6T0  CONST_10  C13  N14  C11  C10    0.00   0.0  0
 6T0  CONST_11  N8   C4   C3   C2   180.00   0.0  0
 6T0  CONST_12  C5   C4   C3   C2     0.00   0.0  0
 6T0  CONST_13  N14  C11  C3   C2     0.00   0.0  0
 6T0  CONST_14  C5   C6   C7   C2     0.00   0.0  0
 6T0  CONST_15  C6   C5   C4   C3     0.00   0.0  0
 6T0  CONST_16  N12  C10  C11  C3   180.00   0.0  0
 6T0  CONST_17  C13  N14  C11  C3   180.00   0.0  0
 6T0  CONST_18  C6   C7   C2   C3     0.00   0.0  0
 6T0  CONST_19  C7   C6   C5   C4     0.00   0.0  0
 6T0  CONST_20  N14  C11  C3   C4   180.00   0.0  0
 6T0  CONST_21  C7   C2   C3   C4     0.00   0.0  0
 6T0  CONST_22  C11  C3   C4   C5   180.00   0.0  0
 6T0  CONST_23  N8   C4   C5   C6   180.00   0.0  0
 6T0  CONST_24  C11  C3   C2   C7   180.00   0.0  0
 6T0  CONST_25  N12  C10  C9   N8   180.00   0.0  0
 6T0  CONST_26  C11  C10  C9   N8     0.00   0.0  0
 6T0  CONST_27  C11  C3   C4   N8     0.00   0.0  0
 6T0  CONST_28  C13  N12  C10  C11    0.00   0.0  0
 6T0  CONST_29  N12  C13  N14  C11    0.00   0.0  0
 6T0  CONST_30  N14  C11  C10  N12    0.00   0.0  0
 6T0  CONST_31  C19  N14  C11  C10  180.00   0.0  0
 6T0  CONST_32  C19  N14  C11  C3     0.00   0.0  0
 6T0  CONST_33  N15  C9   N8   C4   180.00   0.0  0
 6T0  CONST_34  N15  C9   C10  C11  180.00   0.0  0
 6T0  CONST_35  N15  C9   C10  N12    0.00   0.0  0
 6T0  CONST_36  C19  N14  C13  N12  180.00   0.0  0
 6T0  CONST_37  H11  C13  N12  C10  180.00   0.0  0
 6T0  CONST_38  H3   C6   C7   C2   180.00   0.0  0
 6T0  CONST_39  H2   C5   C4   C3   180.00   0.0  0
 6T0  CONST_40  H4   C7   C2   C3   180.00   0.0  0
 6T0  CONST_41  H1   C2   C3   C4   180.00   0.0  0
 6T0  CONST_42  H12  N15  C9   C10  180.00   0.0  0
 6T0  Var_01    C20  C19  N14  C11  -76.27  30.0  2
 6T0  Var_02    N14  C19  C20  C8   176.77  30.0  3
 6T0  Var_03    H8   C1   C20  C8    64.33  30.0  3
 6T0  Var_04    H5   C8   C20  C1    58.29  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
 6T0  plan-1  C9   0.020
 6T0  plan-1  C10  0.020
 6T0  plan-1  C2   0.020
 6T0  plan-1  C3   0.020
 6T0  plan-1  C4   0.020
 6T0  plan-1  C5   0.020
 6T0  plan-1  C6   0.020
 6T0  plan-1  C7   0.020
 6T0  plan-1  N8   0.020
 6T0  plan-1  C11  0.020
 6T0  plan-1  N12  0.020
 6T0  plan-1  C13  0.020
 6T0  plan-1  N14  0.020
 6T0  plan-1  N15  0.020
 6T0  plan-1  C19  0.020
 6T0  plan-1  H1   0.020
 6T0  plan-1  H2   0.020
 6T0  plan-1  H3   0.020
 6T0  plan-1  H4   0.020
 6T0  plan-1  H11  0.020
 6T0  plan-2  C9   0.020
 6T0  plan-2  N15  0.020
 6T0  plan-2  H12  0.020
 6T0  plan-2  H13  0.020

