# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 08:33:40 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: 1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCc1nc2c(N)nc3ccccc3c2n1Cc4ccc(CN)cc4
#
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
 IDQ  IDQ  1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine  ligand  52  27  .  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_IDQ
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
 IDQ  N4   N  NH2   0  -0.792  -5.2922  -4.0189  -0.3957
 IDQ  C21  C  CH2   0  -0.344  -3.9221  -4.0187  -0.8799
 IDQ  C18  C  CR6   0   0.088  -3.1654  -2.8025  -0.4117
 IDQ  C17  C  CR16  0  -0.295  -2.3255  -2.1105  -1.2752
 IDQ  C16  C  CR16  0  -0.275  -1.5978  -1.0073  -0.8444
 IDQ  C20  C  CR16  0  -0.274  -3.2701  -2.3525   0.9040
 IDQ  C19  C  CR16  0  -0.270  -2.5429  -1.2573   1.3379
 IDQ  C15  C  CR6   0   0.061  -1.6983  -0.5701   0.4685
 IDQ  C14  C  CH2   0  -0.397  -0.9594   0.6427   0.9774
 IDQ  N2   N  NR5   0  -0.549   0.1776   1.0157   0.1663
 IDQ  C9   C  CR5   0   0.447   0.2238   2.0719  -0.7091
 IDQ  C10  C  CH2   0  -0.567  -0.8860   3.0511  -0.8682
 IDQ  C11  C  CH2   0  -0.420  -0.8939   4.1243   0.2248
 IDQ  C12  C  CH2   0  -0.424  -2.0507   5.1017   0.0634
 IDQ  C13  C  CH3   0  -0.663  -2.0581   6.1786   1.1382
 IDQ  N1   N  N     0  -0.462   1.3665   2.1355  -1.3373
 IDQ  C7   C  CR56  0  -0.026   2.0922   1.0824  -0.8631
 IDQ  C6   C  CR6   0   0.369   3.4187   0.6893  -1.2018
 IDQ  N3   N  NH2   0  -0.831   4.0947   1.3778  -2.1471
 IDQ  N    N  N     0  -0.515   3.9697  -0.3489  -0.6261
 IDQ  C    C  CR66  0   0.158   3.2686  -1.0743   0.2906
 IDQ  C8   C  CR56  0   0.414   1.3780   0.3614   0.0702
 IDQ  C1   C  CR66  0   0.075   1.9350  -0.7877   0.7017
 IDQ  C3   C  CR16  0  -0.318   1.3085  -1.6196   1.6462
 IDQ  C5   C  CR16  0  -0.267   1.9701  -2.6970   2.1864
 IDQ  C4   C  CR16  0  -0.265   3.2858  -2.9786   1.7950
 IDQ  C2   C  CR16  0  -0.305   3.9166  -2.1854   0.8678
 IDQ  H1   H  HNH2  0   0.343  -5.8182  -3.2944  -0.8682
 IDQ  H2   H  HNH2  0   0.353  -5.7349  -4.8939  -0.6451
 IDQ  H4   H  HCH2  0   0.239  -3.4300  -4.9115  -0.4828
 IDQ  H5   H  HCH2  0   0.215  -3.8332  -4.0880  -1.9723
 IDQ  H6   H  HCR6  0   0.249  -2.2348  -2.4319  -2.3063
 IDQ  H7   H  HCR6  0   0.254  -0.9553  -0.4968  -1.5511
 IDQ  H8   H  HCR6  0   0.248  -3.9282  -2.8659   1.5932
 IDQ  H9   H  HCR6  0   0.254  -2.6314  -0.9321   2.3686
 IDQ  H10  H  HCH2  0   0.305  -1.6397   1.4928   1.0128
 IDQ  H11  H  HCH2  0   0.288  -0.6299   0.4929   2.0066
 IDQ  H12  H  HCH2  0   0.275  -0.7620   3.5265  -1.8422
 IDQ  H13  H  HCH2  0   0.256  -1.8519   2.5389  -0.8987
 IDQ  H14  H  HCH2  0   0.227  -0.9526   3.6569   1.2133
 IDQ  H15  H  HCH2  0   0.235   0.0562   4.6656   0.2003
 IDQ  H16  H  HCH2  0   0.220  -1.9977   5.5674  -0.9253
 IDQ  H17  H  HCH2  0   0.219  -2.9946   4.5488   0.0876
 IDQ  H18  H  HCH3  0   0.229  -2.9029   6.8570   1.0165
 IDQ  H19  H  HCH3  0   0.219  -2.1275   5.7402   2.1354
 IDQ  H20  H  HCH3  0   0.219  -1.1462   6.7771   1.1044
 IDQ  H21  H  HNH2  0   0.398   3.7665   2.2929  -2.4046
 IDQ  H22  H  HNH2  0   0.390   5.0851   1.2218  -2.2298
 IDQ  H23  H  HCR6  0   0.251   0.2914  -1.4293   1.9540
 IDQ  H24  H  HCR6  0   0.254   1.4706  -3.3265   2.9108
 IDQ  H25  H  HCR6  0   0.254   3.8064  -3.8260   2.2222
 IDQ  H26  H  HCR6  0   0.251   4.9315  -2.3986   0.5567

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
 IDQ  N4   C21  single    1.453  0.020  1.453
 IDQ  C21  C18  single    1.507  0.020  1.507
 IDQ  C18  C20  aromatic  1.394  0.020  1.394
 IDQ  C18  C17  aromatic  1.389  0.020  1.389
 IDQ  C20  C19  aromatic  1.384  0.020  1.384
 IDQ  N3   C6   single    1.351  0.020  1.351
 IDQ  C17  C16  aromatic  1.390  0.020  1.390
 IDQ  C19  C15  aromatic  1.393  0.020  1.393
 IDQ  N    C6   aromatic  1.309  0.020  1.309
 IDQ  N    C    aromatic  1.363  0.020  1.363
 IDQ  C6   C7   aromatic  1.424  0.020  1.424
 IDQ  C2   C    aromatic  1.410  0.020  1.410
 IDQ  C2   C4   aromatic  1.374  0.020  1.374
 IDQ  C    C1   aromatic  1.425  0.020  1.425
 IDQ  C7   N1   aromatic  1.364  0.020  1.364
 IDQ  C7   C8   aromatic  1.379  0.020  1.379
 IDQ  C4   C5   aromatic  1.401  0.020  1.401
 IDQ  C16  C15  aromatic  1.387  0.020  1.387
 IDQ  C15  C14  single    1.509  0.020  1.509
 IDQ  N1   C9   aromatic  1.306  0.020  1.306
 IDQ  C1   C8   aromatic  1.425  0.020  1.425
 IDQ  C1   C3   aromatic  1.406  0.020  1.406
 IDQ  C8   N2   aromatic  1.371  0.020  1.371
 IDQ  C5   C3   aromatic  1.375  0.020  1.375
 IDQ  C9   N2   aromatic  1.373  0.020  1.373
 IDQ  C9   C10  single    1.489  0.020  1.489
 IDQ  N2   C14  single    1.446  0.020  1.446
 IDQ  C10  C11  single    1.532  0.020  1.532
 IDQ  C11  C12  single    1.523  0.020  1.523
 IDQ  C12  C13  single    1.522  0.020  1.522
 IDQ  N4   H1   single    0.890  0.020  1.040
 IDQ  N4   H2   single    0.890  0.020  1.040
 IDQ  C21  H4   single    0.970  0.020  1.090
 IDQ  C21  H5   single    0.970  0.020  1.090
 IDQ  C17  H6   single    0.930  0.020  1.080
 IDQ  C16  H7   single    0.930  0.020  1.080
 IDQ  C20  H8   single    0.930  0.020  1.080
 IDQ  C19  H9   single    0.930  0.020  1.080
 IDQ  C14  H10  single    0.970  0.020  1.090
 IDQ  C14  H11  single    0.970  0.020  1.090
 IDQ  C10  H12  single    0.970  0.020  1.090
 IDQ  C10  H13  single    0.970  0.020  1.090
 IDQ  C11  H14  single    0.970  0.020  1.090
 IDQ  C11  H15  single    0.970  0.020  1.090
 IDQ  C12  H16  single    0.970  0.020  1.090
 IDQ  C12  H17  single    0.970  0.020  1.090
 IDQ  C13  H18  single    0.970  0.020  1.090
 IDQ  C13  H19  single    0.970  0.020  1.090
 IDQ  C13  H20  single    0.970  0.020  1.090
 IDQ  N3   H21  single    0.890  0.020  1.040
 IDQ  N3   H22  single    0.890  0.020  1.040
 IDQ  C3   H23  single    0.930  0.020  1.080
 IDQ  C5   H24  single    0.930  0.020  1.080
 IDQ  C4   H25  single    0.930  0.020  1.080
 IDQ  C2   H26  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
 IDQ  H2   N4   H1   106.05  3.000
 IDQ  H2   N4   C21  109.30  3.000
 IDQ  H1   N4   C21  109.53  3.000
 IDQ  H5   C21  H4   105.85  3.000
 IDQ  H5   C21  C18  108.62  3.000
 IDQ  H4   C21  C18  108.66  3.000
 IDQ  H5   C21  N4   114.06  3.000
 IDQ  H4   C21  N4   107.64  3.000
 IDQ  C18  C21  N4   111.72  3.000
 IDQ  C20  C18  C17  118.11  3.000
 IDQ  C17  C18  C21  120.83  3.000
 IDQ  C20  C18  C21  121.05  3.000
 IDQ  H6   C17  C16  119.10  3.000
 IDQ  H6   C17  C18  119.62  3.000
 IDQ  C16  C17  C18  121.28  3.000
 IDQ  H7   C16  C15  120.79  3.000
 IDQ  H7   C16  C17  118.85  3.000
 IDQ  C15  C16  C17  120.36  3.000
 IDQ  H8   C20  C19  119.67  3.000
 IDQ  H8   C20  C18  119.56  3.000
 IDQ  C19  C20  C18  120.77  3.000
 IDQ  H9   C19  C15  119.64  3.000
 IDQ  H9   C19  C20  119.49  3.000
 IDQ  C15  C19  C20  120.87  3.000
 IDQ  C14  C15  C19  118.88  3.000
 IDQ  C14  C15  C16  122.49  3.000
 IDQ  C19  C15  C16  118.61  3.000
 IDQ  H11  C14  H10  105.37  3.000
 IDQ  H11  C14  N2   109.10  3.000
 IDQ  H10  C14  N2   107.94  3.000
 IDQ  H11  C14  C15  110.84  3.000
 IDQ  H10  C14  C15  109.42  3.000
 IDQ  N2   C14  C15  113.79  3.000
 IDQ  C8   N2   C9   107.04  3.000
 IDQ  C9   N2   C14  125.65  3.000
 IDQ  C8   N2   C14  127.24  3.000
 IDQ  N1   C9   C10  124.68  3.000
 IDQ  C10  C9   N2   123.31  3.000
 IDQ  N1   C9   N2   111.96  3.000
 IDQ  H13  C10  H12  106.23  3.000
 IDQ  H13  C10  C11  110.08  3.000
 IDQ  H12  C10  C11  109.41  3.000
 IDQ  H13  C10  C9   110.69  3.000
 IDQ  H12  C10  C9   107.30  3.000
 IDQ  C11  C10  C9   112.86  3.000
 IDQ  H15  C11  H14  106.14  3.000
 IDQ  H15  C11  C12  109.86  3.000
 IDQ  H14  C11  C12  109.20  3.000
 IDQ  H15  C11  C10  109.04  3.000
 IDQ  H14  C11  C10  110.21  3.000
 IDQ  C12  C11  C10  112.21  3.000
 IDQ  H17  C12  H16  106.07  3.000
 IDQ  H17  C12  C13  109.74  3.000
 IDQ  H16  C12  C13  109.71  3.000
 IDQ  H17  C12  C11  109.18  3.000
 IDQ  H16  C12  C11  109.40  3.000
 IDQ  C13  C12  C11  112.52  3.000
 IDQ  H20  C13  H19  107.56  3.000
 IDQ  H20  C13  H18  107.63  3.000
 IDQ  H19  C13  H18  107.62  3.000
 IDQ  H20  C13  C12  111.24  3.000
 IDQ  H19  C13  C12  111.18  3.000
 IDQ  H18  C13  C12  111.42  3.000
 IDQ  C7   N1   C9   105.11  3.000
 IDQ  C8   C7   C6   119.94  3.000
 IDQ  C8   C7   N1   111.32  3.000
 IDQ  C6   C7   N1   128.74  3.000
 IDQ  N    C6   N3   120.10  3.000
 IDQ  N    C6   C7   120.42  3.000
 IDQ  N3   C6   C7   119.46  3.000
 IDQ  H22  N3   H21  116.19  3.000
 IDQ  H22  N3   C6   118.10  3.000
 IDQ  H21  N3   C6   118.66  3.000
 IDQ  C    N    C6   120.10  3.000
 IDQ  C2   C    C1   118.08  3.000
 IDQ  C1   C    N    124.64  3.000
 IDQ  C2   C    N    117.28  3.000
 IDQ  C1   C8   C7   121.29  3.000
 IDQ  C1   C8   N2   134.14  3.000
 IDQ  C7   C8   N2   104.57  3.000
 IDQ  C3   C1   C8   126.93  3.000
 IDQ  C3   C1   C    119.47  3.000
 IDQ  C8   C1   C    113.60  3.000
 IDQ  H23  C3   C5   118.65  3.000
 IDQ  H23  C3   C1   120.47  3.000
 IDQ  C5   C3   C1   120.88  3.000
 IDQ  H24  C5   C4   120.24  3.000
 IDQ  H24  C5   C3   119.79  3.000
 IDQ  C4   C5   C3   119.97  3.000
 IDQ  H25  C4   C2   119.84  3.000
 IDQ  H25  C4   C5   119.91  3.000
 IDQ  C2   C4   C5   120.25  3.000
 IDQ  H26  C2   C4   120.71  3.000
 IDQ  H26  C2   C    117.93  3.000
 IDQ  C4   C2   C    121.36  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
 IDQ  CONST_01  C15  C19  C20  C18     0.00   0.0  0
 IDQ  CONST_02  C15  C16  C17  C18     0.00   0.0  0
 IDQ  CONST_03  C19  C20  C18  C17     0.00   0.0  0
 IDQ  CONST_04  C19  C15  C16  C17     0.00   0.0  0
 IDQ  CONST_05  C20  C18  C17  C16     0.00   0.0  0
 IDQ  CONST_06  C20  C19  C15  C16     0.00   0.0  0
 IDQ  CONST_07  C6   C7   C8   N2    180.00   0.0  0
 IDQ  CONST_08  N1   C7   C8   N2      0.00   0.0  0
 IDQ  CONST_09  C    C1   C8   N2    180.00   0.0  0
 IDQ  CONST_10  C3   C1   C8   N2      0.00   0.0  0
 IDQ  CONST_11  C7   N1   C9   N2      0.00   0.0  0
 IDQ  CONST_12  C6   C7   N1   C9    180.00   0.0  0
 IDQ  CONST_13  C8   C7   N1   C9      0.00   0.0  0
 IDQ  CONST_14  C7   C8   N2   C9      0.00   0.0  0
 IDQ  CONST_15  C1   C8   N2   C9    180.00   0.0  0
 IDQ  CONST_16  N    C6   C7   N1    180.00   0.0  0
 IDQ  CONST_17  C1   C8   C7   N1    180.00   0.0  0
 IDQ  CONST_18  C8   N2   C9   N1      0.00   0.0  0
 IDQ  CONST_19  C    N    C6   C7      0.00   0.0  0
 IDQ  CONST_20  C    C1   C8   C7      0.00   0.0  0
 IDQ  CONST_21  C3   C1   C8   C7    180.00   0.0  0
 IDQ  CONST_22  C2   C    N    C6    180.00   0.0  0
 IDQ  CONST_23  C1   C    N    C6      0.00   0.0  0
 IDQ  CONST_24  C1   C8   C7   C6      0.00   0.0  0
 IDQ  CONST_25  C8   C7   C6   N       0.00   0.0  0
 IDQ  CONST_26  C4   C2   C    N     180.00   0.0  0
 IDQ  CONST_27  C8   C1   C    N       0.00   0.0  0
 IDQ  CONST_28  C3   C1   C    N     180.00   0.0  0
 IDQ  CONST_29  C5   C4   C2   C       0.00   0.0  0
 IDQ  CONST_30  C5   C3   C1   C       0.00   0.0  0
 IDQ  CONST_31  C2   C    C1   C8    180.00   0.0  0
 IDQ  CONST_32  C5   C3   C1   C8    180.00   0.0  0
 IDQ  CONST_33  C4   C2   C    C1      0.00   0.0  0
 IDQ  CONST_34  C4   C5   C3   C1      0.00   0.0  0
 IDQ  CONST_35  C2   C    C1   C3      0.00   0.0  0
 IDQ  CONST_36  C2   C4   C5   C3      0.00   0.0  0
 IDQ  CONST_37  C19  C20  C18  C21   180.00   0.0  0
 IDQ  CONST_38  C16  C17  C18  C21   180.00   0.0  0
 IDQ  CONST_39  C14  C15  C16  C17   180.00   0.0  0
 IDQ  CONST_40  C14  C15  C19  C20   180.00   0.0  0
 IDQ  CONST_41  C7   C8   N2   C14   180.00   0.0  0
 IDQ  CONST_42  C1   C8   N2   C14     0.00   0.0  0
 IDQ  CONST_43  N1   C9   N2   C14   180.00   0.0  0
 IDQ  CONST_44  C7   N1   C9   C10   180.00   0.0  0
 IDQ  CONST_45  C8   N2   C9   C10   180.00   0.0  0
 IDQ  CONST_46  N3   C6   C7   N1      0.00   0.0  0
 IDQ  CONST_47  C    N    C6   N3    180.00   0.0  0
 IDQ  CONST_48  C8   C7   C6   N3    180.00   0.0  0
 IDQ  CONST_49  H9   C19  C20  C18   180.00   0.0  0
 IDQ  CONST_50  H7   C16  C17  C18   180.00   0.0  0
 IDQ  CONST_51  H8   C20  C18  C17   180.00   0.0  0
 IDQ  CONST_52  H6   C17  C18  C20   180.00   0.0  0
 IDQ  CONST_53  H26  C2   C    N       0.00   0.0  0
 IDQ  CONST_54  H25  C4   C2   C     180.00   0.0  0
 IDQ  CONST_55  H23  C3   C1   C     180.00   0.0  0
 IDQ  CONST_56  H24  C5   C3   C1    180.00   0.0  0
 IDQ  CONST_58  H22  N3   C6   C7    180.00   0.0  0
 IDQ  Var_01    N2   C14  C15  C16   -20.44  30.0  2
 IDQ  Var_02    C8   N2   C14  C15   -72.21  30.0  2
 IDQ  Var_03    C20  C18  C21  N4     43.63  30.0  2
 IDQ  Var_04    C11  C10  C9   N2     80.32  30.0  2
 IDQ  Var_05    C12  C11  C10  C9   -178.88  30.0  3
 IDQ  Var_06    H1   N4   C21  C18    70.28  30.0  3
 IDQ  Var_07    C13  C12  C11  C10  -179.47  30.0  3
 IDQ  Var_08    H18  C13  C12  C11  -178.96  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
 IDQ  plan-1  C21  0.020
 IDQ  plan-1  C18  0.020
 IDQ  plan-1  C17  0.020
 IDQ  plan-1  C16  0.020
 IDQ  plan-1  C20  0.020
 IDQ  plan-1  C19  0.020
 IDQ  plan-1  C15  0.020
 IDQ  plan-1  C14  0.020
 IDQ  plan-1  H6   0.020
 IDQ  plan-1  H7   0.020
 IDQ  plan-1  H8   0.020
 IDQ  plan-1  H9   0.020
 IDQ  plan-2  C14  0.020
 IDQ  plan-2  N2   0.020
 IDQ  plan-2  C9   0.020
 IDQ  plan-2  C10  0.020
 IDQ  plan-2  N1   0.020
 IDQ  plan-2  C7   0.020
 IDQ  plan-2  C6   0.020
 IDQ  plan-2  N3   0.020
 IDQ  plan-2  N    0.020
 IDQ  plan-2  C    0.020
 IDQ  plan-2  C8   0.020
 IDQ  plan-2  C1   0.020
 IDQ  plan-2  C3   0.020
 IDQ  plan-2  C5   0.020
 IDQ  plan-2  C4   0.020
 IDQ  plan-2  C2   0.020
 IDQ  plan-2  H23  0.020
 IDQ  plan-2  H24  0.020
 IDQ  plan-2  H25  0.020
 IDQ  plan-2  H26  0.020
 IDQ  plan-3  C6   0.020
 IDQ  plan-3  N3   0.020
 IDQ  plan-3  H21  0.020
 IDQ  plan-3  H22  0.020

