# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 05:46:08 2022
#   Inital geometry file: a 104 line input string
#   Ligand name: 1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCc1nc2c(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
 RX8  RX8  1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol  ligand  45  23  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RX8
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
 RX8  O1   O  OH1   0  -0.662   1.8221   1.9955  -1.8568
 RX8  C10  C  CT    0   0.189   1.0441   2.4398  -0.7591
 RX8  C11  C  CH3   0  -0.688   1.6069   3.7335  -0.1773
 RX8  C12  C  CH3   0  -0.670  -0.3555   2.6821  -1.3057
 RX8  C9   C  CH2   0  -0.346   1.0698   1.3846   0.3673
 RX8  N3   N  NR5   0  -0.538   0.5863   0.0723  -0.0249
 RX8  C5   C  CR5   0   0.414   1.3653  -0.9094  -0.5814
 RX8  C6   C  CH2   0  -0.245   2.8542  -0.8672  -0.6548
 RX8  O    O  O2    0  -0.487   3.3634  -0.8190   0.6555
 RX8  C7   C  CH2   0  -0.143   4.7733  -0.7175   0.6893
 RX8  C8   C  CH3   0  -0.688   5.2235  -0.6104   2.1276
 RX8  N2   N  N     0  -0.458   0.6687  -1.9440  -0.9605
 RX8  C4   C  CR56  0  -0.028  -0.6174  -1.6386  -0.6377
 RX8  C    C  CR6   0   0.374  -1.7827  -2.4337  -0.8348
 RX8  N    N  NH2   0  -0.832  -1.6805  -3.6099  -1.4877
 RX8  C3   C  CR56  0   0.404  -0.7037  -0.4004  -0.0319
 RX8  C2   C  CR66  0   0.081  -1.9574   0.0734   0.4683
 RX8  C13  C  CR16  0  -0.326  -2.1977   1.2631   1.1788
 RX8  C14  C  CR16  0  -0.262  -3.4585   1.5916   1.6174
 RX8  C15  C  CR16  0  -0.266  -4.5349   0.7347   1.3566
 RX8  C16  C  CR16  0  -0.304  -4.3284  -0.4391   0.6751
 RX8  C1   C  CR66  0   0.161  -3.0467  -0.8124   0.2210
 RX8  N1   N  N     0  -0.514  -2.9479  -2.0122  -0.4181
 RX8  H1   H  HOH1  0   0.451   2.7503   2.1807  -1.6792
 RX8  H2   H  HCH3  0   0.250   1.6207   4.5199  -0.9327
 RX8  H3   H  HCH3  0   0.240   1.0013   4.0831   0.6593
 RX8  H4   H  HCH3  0   0.238   2.6274   3.5980   0.1902
 RX8  H5   H  HCH3  0   0.242  -0.8052   1.7769  -1.7149
 RX8  H6   H  HCH3  0   0.228  -1.0161   3.0693  -0.5321
 RX8  H7   H  HCH3  0   0.249  -0.3134   3.4230  -2.1048
 RX8  H8   H  HCH2  0   0.286   2.0903   1.2657   0.7314
 RX8  H9   H  HCH2  0   0.278   0.4969   1.7299   1.2251
 RX8  H10  H  HCH2  0   0.248   3.1780  -1.7724  -1.1816
 RX8  H11  H  HCH2  0   0.223   3.2017  -0.0138  -1.2458
 RX8  H12  H  HCH2  0   0.207   5.2291  -1.5945   0.2112
 RX8  H13  H  HCH2  0   0.203   5.1037   0.1627   0.1215
 RX8  H14  H  HCH3  0   0.230   4.8101   0.2776   2.6069
 RX8  H15  H  HCH3  0   0.231   4.9245  -1.4859   2.7046
 RX8  H16  H  HCH3  0   0.233   6.3100  -0.5380   2.1687
 RX8  H17  H  HNH2  0   0.391  -2.4638  -4.2403  -1.4589
 RX8  H18  H  HNH2  0   0.399  -0.7730  -4.0266  -1.6061
 RX8  H19  H  HCR6  0   0.245  -1.3906   1.9451   1.3990
 RX8  H20  H  HCR6  0   0.256  -3.6140   2.5125   2.1633
 RX8  H21  H  HCR6  0   0.255  -5.5291   0.9962   1.6951
 RX8  H22  H  HCR6  0   0.251  -5.1512  -1.1140   0.4752

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
 RX8  N    C    single    1.349  0.020  1.349
 RX8  C    N1   aromatic  1.307  0.020  1.307
 RX8  C    C4   aromatic  1.424  0.020  1.424
 RX8  N1   C1   aromatic  1.363  0.020  1.363
 RX8  C4   N2   aromatic  1.361  0.020  1.361
 RX8  C4   C3   aromatic  1.381  0.020  1.381
 RX8  N2   C5   aromatic  1.304  0.020  1.304
 RX8  C1   C16  aromatic  1.410  0.020  1.410
 RX8  C1   C2   aromatic  1.426  0.020  1.426
 RX8  C16  C15  aromatic  1.373  0.020  1.373
 RX8  C7   C8   single    1.511  0.020  1.511
 RX8  C7   O    single    1.414  0.020  1.414
 RX8  C3   C2   aromatic  1.430  0.020  1.430
 RX8  C3   N3   aromatic  1.374  0.020  1.374
 RX8  C5   C6   single    1.491  0.020  1.491
 RX8  C5   N3   aromatic  1.371  0.020  1.371
 RX8  C2   C13  aromatic  1.406  0.020  1.406
 RX8  C6   O    single    1.407  0.020  1.407
 RX8  C15  C14  aromatic  1.400  0.020  1.400
 RX8  N3   C9   single    1.453  0.020  1.453
 RX8  C13  C14  aromatic  1.375  0.020  1.375
 RX8  C9   C10  single    1.544  0.020  1.544
 RX8  O1   C10  single    1.417  0.020  1.417
 RX8  C10  C12  single    1.522  0.020  1.522
 RX8  C10  C11  single    1.526  0.020  1.526
 RX8  O1   H1   single    0.850  0.020  0.980
 RX8  C11  H2   single    0.970  0.020  1.090
 RX8  C11  H3   single    0.970  0.020  1.090
 RX8  C11  H4   single    0.970  0.020  1.090
 RX8  C12  H5   single    0.970  0.020  1.090
 RX8  C12  H6   single    0.970  0.020  1.090
 RX8  C12  H7   single    0.970  0.020  1.090
 RX8  C9   H8   single    0.970  0.020  1.090
 RX8  C9   H9   single    0.970  0.020  1.090
 RX8  C6   H10  single    0.970  0.020  1.090
 RX8  C6   H11  single    0.970  0.020  1.090
 RX8  C7   H12  single    0.970  0.020  1.090
 RX8  C7   H13  single    0.970  0.020  1.090
 RX8  C8   H14  single    0.970  0.020  1.090
 RX8  C8   H15  single    0.970  0.020  1.090
 RX8  C8   H16  single    0.970  0.020  1.090
 RX8  N    H17  single    0.890  0.020  1.040
 RX8  N    H18  single    0.890  0.020  1.040
 RX8  C13  H19  single    0.930  0.020  1.080
 RX8  C14  H20  single    0.930  0.020  1.080
 RX8  C15  H21  single    0.930  0.020  1.080
 RX8  C16  H22  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
 RX8  H1   O1   C10  109.02  3.000
 RX8  C9   C10  C12  112.72  3.000
 RX8  C12  C10  C11  109.94  3.000
 RX8  C9   C10  C11  107.17  3.000
 RX8  C11  C10  O1   111.02  3.000
 RX8  C12  C10  O1   106.06  3.000
 RX8  C9   C10  O1   109.99  3.000
 RX8  H4   C11  H3   107.47  3.000
 RX8  H4   C11  H2   108.09  3.000
 RX8  H3   C11  H2   107.90  3.000
 RX8  H4   C11  C10  111.55  3.000
 RX8  H3   C11  C10  111.07  3.000
 RX8  H2   C11  C10  110.61  3.000
 RX8  H7   C12  H6   107.60  3.000
 RX8  H7   C12  H5   107.76  3.000
 RX8  H6   C12  H5   108.16  3.000
 RX8  H7   C12  C10  109.63  3.000
 RX8  H6   C12  C10  111.07  3.000
 RX8  H5   C12  C10  112.45  3.000
 RX8  H9   C9   H8   105.32  3.000
 RX8  H9   C9   N3   108.93  3.000
 RX8  H8   C9   N3   107.66  3.000
 RX8  H9   C9   C10  110.46  3.000
 RX8  H8   C9   C10  109.50  3.000
 RX8  N3   C9   C10  114.52  3.000
 RX8  C3   N3   C5   106.56  3.000
 RX8  C5   N3   C9   124.56  3.000
 RX8  C3   N3   C9   128.66  3.000
 RX8  N2   C5   C6   122.80  3.000
 RX8  C6   C5   N3   124.53  3.000
 RX8  N2   C5   N3   112.50  3.000
 RX8  H11  C6   H10  106.89  3.000
 RX8  H11  C6   O    111.18  3.000
 RX8  H10  C6   O    111.66  3.000
 RX8  H11  C6   C5   111.44  3.000
 RX8  H10  C6   C5   107.17  3.000
 RX8  O    C6   C5   108.46  3.000
 RX8  C7   O    C6   112.69  3.000
 RX8  H13  C7   H12  106.87  3.000
 RX8  H13  C7   C8   110.23  3.000
 RX8  H12  C7   C8   110.33  3.000
 RX8  H13  C7   O    110.19  3.000
 RX8  H12  C7   O    110.25  3.000
 RX8  C8   C7   O    108.96  3.000
 RX8  H16  C8   H15  107.87  3.000
 RX8  H16  C8   H14  107.90  3.000
 RX8  H15  C8   H14  108.50  3.000
 RX8  H16  C8   C7   109.74  3.000
 RX8  H15  C8   C7   111.42  3.000
 RX8  H14  C8   C7   111.29  3.000
 RX8  C4   N2   C5   104.95  3.000
 RX8  C3   C4   C    120.66  3.000
 RX8  C3   C4   N2   111.37  3.000
 RX8  C    C4   N2   127.96  3.000
 RX8  N1   C    N    120.19  3.000
 RX8  N1   C    C4   120.34  3.000
 RX8  N    C    C4   119.45  3.000
 RX8  H18  N    H17  116.52  3.000
 RX8  H18  N    C    119.12  3.000
 RX8  H17  N    C    118.26  3.000
 RX8  C2   C3   C4   120.33  3.000
 RX8  C2   C3   N3   135.01  3.000
 RX8  C4   C3   N3   104.59  3.000
 RX8  C1   C2   C13  118.86  3.000
 RX8  C13  C2   C3   127.34  3.000
 RX8  C1   C2   C3   113.78  3.000
 RX8  H19  C13  C14  118.02  3.000
 RX8  H19  C13  C2   120.65  3.000
 RX8  C14  C13  C2   121.33  3.000
 RX8  H20  C14  C15  120.29  3.000
 RX8  H20  C14  C13  119.75  3.000
 RX8  C15  C14  C13  119.96  3.000
 RX8  H21  C15  C16  120.00  3.000
 RX8  H21  C15  C14  120.00  3.000
 RX8  C16  C15  C14  120.00  3.000
 RX8  H22  C16  C1   117.79  3.000
 RX8  H22  C16  C15  120.68  3.000
 RX8  C1   C16  C15  121.53  3.000
 RX8  N1   C1   C16  116.74  3.000
 RX8  C16  C1   C2   118.31  3.000
 RX8  N1   C1   C2   124.95  3.000
 RX8  C1   N1   C    119.86  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
 RX8  CONST_01  C    C4   C3   N3   180.00   0.0  0
 RX8  CONST_02  N2   C4   C3   N3     0.00   0.0  0
 RX8  CONST_03  C1   C2   C3   N3   180.00   0.0  0
 RX8  CONST_04  C13  C2   C3   N3     0.00   0.0  0
 RX8  CONST_05  C4   N2   C5   N3     0.00   0.0  0
 RX8  CONST_06  C    C4   N2   C5   180.00   0.0  0
 RX8  CONST_07  C3   C4   N2   C5     0.00   0.0  0
 RX8  CONST_08  C4   C3   N3   C5     0.00   0.0  0
 RX8  CONST_09  C2   C3   N3   C5   180.00   0.0  0
 RX8  CONST_10  N1   C    C4   N2   180.00   0.0  0
 RX8  CONST_11  C2   C3   C4   N2   180.00   0.0  0
 RX8  CONST_12  C3   N3   C5   N2     0.00   0.0  0
 RX8  CONST_13  C1   N1   C    C4     0.00   0.0  0
 RX8  CONST_14  C1   C2   C3   C4     0.00   0.0  0
 RX8  CONST_15  C13  C2   C3   C4   180.00   0.0  0
 RX8  CONST_16  C16  C1   N1   C    180.00   0.0  0
 RX8  CONST_17  C2   C1   N1   C      0.00   0.0  0
 RX8  CONST_18  C2   C3   C4   C      0.00   0.0  0
 RX8  CONST_19  N1   C    C4   C3     0.00   0.0  0
 RX8  CONST_20  N1   C1   C2   C3     0.00   0.0  0
 RX8  CONST_21  C16  C1   C2   C3   180.00   0.0  0
 RX8  CONST_22  C14  C13  C2   C3   180.00   0.0  0
 RX8  CONST_23  C15  C16  C1   C2     0.00   0.0  0
 RX8  CONST_24  C15  C14  C13  C2     0.00   0.0  0
 RX8  CONST_25  N1   C1   C2   C13  180.00   0.0  0
 RX8  CONST_26  C16  C1   C2   C13    0.00   0.0  0
 RX8  CONST_27  C16  C15  C14  C13    0.00   0.0  0
 RX8  CONST_28  C1   C16  C15  C14    0.00   0.0  0
 RX8  CONST_29  C1   C2   C13  C14    0.00   0.0  0
 RX8  CONST_30  N1   C1   C16  C15  180.00   0.0  0
 RX8  CONST_31  C4   C3   N3   C9   180.00   0.0  0
 RX8  CONST_32  C2   C3   N3   C9     0.00   0.0  0
 RX8  CONST_33  N2   C5   N3   C9   180.00   0.0  0
 RX8  CONST_34  C4   N2   C5   C6   180.00   0.0  0
 RX8  CONST_35  C3   N3   C5   C6   180.00   0.0  0
 RX8  CONST_36  N    C    C4   N2     0.00   0.0  0
 RX8  CONST_37  C1   N1   C    N    180.00   0.0  0
 RX8  CONST_38  C3   C4   C    N    180.00   0.0  0
 RX8  CONST_39  H19  C13  C2   C3     0.00   0.0  0
 RX8  CONST_40  H22  C16  C1   C2   180.00   0.0  0
 RX8  CONST_41  H20  C14  C13  C2   180.00   0.0  0
 RX8  CONST_42  H21  C15  C14  C13  180.00   0.0  0
 RX8  CONST_43  H17  N    C    C4   180.00   0.0  0
 RX8  Var_01    C3   N3   C9   C10  -86.49  30.0  3
 RX8  Var_02    O    C6   C5   N3    61.20  30.0  2
 RX8  Var_03    N3   C9   C10  O1   -58.12  30.0  2
 RX8  Var_04    C8   C7   O    C6   177.52  30.0  1
 RX8  Var_05    H5   C12  C10  O1    61.03  30.0  3
 RX8  Var_06    H2   C11  C10  O1    59.48  30.0  3
 RX8  Var_07    H14  C8   C7   O    -61.01  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
 RX8  plan-1  C9   0.020
 RX8  plan-1  N3   0.020
 RX8  plan-1  C5   0.020
 RX8  plan-1  C6   0.020
 RX8  plan-1  N2   0.020
 RX8  plan-1  C4   0.020
 RX8  plan-1  C    0.020
 RX8  plan-1  N    0.020
 RX8  plan-1  C3   0.020
 RX8  plan-1  C2   0.020
 RX8  plan-1  C13  0.020
 RX8  plan-1  C14  0.020
 RX8  plan-1  C15  0.020
 RX8  plan-1  C16  0.020
 RX8  plan-1  C1   0.020
 RX8  plan-1  N1   0.020
 RX8  plan-1  H19  0.020
 RX8  plan-1  H20  0.020
 RX8  plan-1  H21  0.020
 RX8  plan-1  H22  0.020
 RX8  plan-2  C    0.020
 RX8  plan-2  N    0.020
 RX8  plan-2  H17  0.020
 RX8  plan-2  H18  0.020

