# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 12:18:19 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: 3-methyl-3H-imidazo[4,5-f]quinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c(N)nc2c1ccc3ncccc23
#
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
 GIQ  GIQ  3-methyl-3H-imidazo[4,5-f]quinolin-2-amine  ligand  25  15  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GIQ
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
 GIQ  N3A   N  NR5   0  -0.548   2.3299  -0.4702  -0.0655
 GIQ  C3A   C  CR56  0   0.341   0.9921  -0.7927  -0.0358
 GIQ  C1A   C  CR56  0   0.109   0.3248   0.4259  -0.0382
 GIQ  N1A   N  N     0  -0.509   1.2132   1.4646  -0.0499
 GIQ  C     C  CH3   0  -0.549   3.4416  -1.3903  -0.0814
 GIQ  C4A   C  CR16  0  -0.305   0.3303  -2.0265  -0.0101
 GIQ  C5A   C  CR16  0  -0.335  -1.0410  -2.0131   0.0075
 GIQ  C6A   C  CR66  0   0.185  -1.7707  -0.7946   0.0028
 GIQ  C10   C  CR66  0  -0.022  -1.0873   0.4530  -0.0213
 GIQ  N6A   N  N     0  -0.434  -3.1235  -0.8614   0.0233
 GIQ  C7A   C  CR16  0  -0.091  -3.8066   0.2533   0.0201
 GIQ  C8A   C  CR16  0  -0.331  -3.2212   1.5349  -0.0045
 GIQ  C9A   C  CR16  0  -0.182  -1.8570   1.6319  -0.0249
 GIQ  C2A   C  CR5   0   0.615   2.3951   0.8900  -0.0597
 GIQ  H1    H  HCH3  0   0.264   3.8227  -1.5781   0.9223
 GIQ  H2    H  HCH3  0   0.272   3.1220  -2.3335  -0.5168
 GIQ  H3    H  HCH3  0   0.265   4.2452  -0.9957  -0.7001
 GIQ  H4A   H  HCR6  0   0.273   0.8758  -2.9616  -0.0039
 GIQ  H5A   H  HCR6  0   0.255  -1.5992  -2.9397   0.0279
 GIQ  H7A   H  HCR6  0   0.258  -4.8879   0.1617   0.0365
 GIQ  H8A   H  HCR6  0   0.267  -3.8512   2.4137  -0.0069
 GIQ  H9A   H  HCR6  0   0.262  -1.3648   2.5961  -0.0444
 GIQ  H101  H  HNH2  0   0.402   4.3680   1.1343   0.3482
 GIQ  H102  H  HNH2  0   0.398   3.5126   2.5379   0.0341
 GIQ  N10   N  NH2   0  -0.857   3.5828   1.5464  -0.1315

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
 GIQ  N3A  C3A   aromatic  1.376  0.020  1.376
 GIQ  N3A  C     single    1.443  0.020  1.443
 GIQ  N3A  C2A   aromatic  1.362  0.020  1.362
 GIQ  C3A  C1A   aromatic  1.389  0.020  1.389
 GIQ  C3A  C4A   aromatic  1.400  0.020  1.400
 GIQ  C1A  N1A   aromatic  1.367  0.020  1.367
 GIQ  C1A  C10   aromatic  1.412  0.020  1.412
 GIQ  N1A  C2A   aromatic  1.314  0.020  1.314
 GIQ  C    H1    single    0.970  0.020  1.090
 GIQ  C    H2    single    0.970  0.020  1.090
 GIQ  C    H3    single    0.970  0.020  1.090
 GIQ  C4A  C5A   aromatic  1.372  0.020  1.372
 GIQ  C4A  H4A   single    0.930  0.020  1.080
 GIQ  C5A  C6A   aromatic  1.420  0.020  1.420
 GIQ  C5A  H5A   single    0.930  0.020  1.080
 GIQ  C6A  C10   aromatic  1.423  0.020  1.423
 GIQ  C6A  N6A   aromatic  1.355  0.020  1.355
 GIQ  C10  C9A   aromatic  1.408  0.020  1.408
 GIQ  N6A  C7A   aromatic  1.307  0.020  1.307
 GIQ  C7A  C8A   aromatic  1.409  0.020  1.409
 GIQ  C7A  H7A   single    0.930  0.020  1.080
 GIQ  C8A  C9A   aromatic  1.368  0.020  1.368
 GIQ  C8A  H8A   single    0.930  0.020  1.080
 GIQ  C9A  H9A   single    0.930  0.020  1.080
 GIQ  N10  C2A   single    1.359  0.020  1.359
 GIQ  N10  H101  single    0.890  0.020  1.040
 GIQ  N10  H102  single    0.890  0.020  1.040

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
 GIQ  C2A   N3A  C     126.87  3.000
 GIQ  C2A   N3A  C3A   106.29  3.000
 GIQ  C     N3A  C3A   126.84  3.000
 GIQ  C4A   C3A  C1A   123.08  3.000
 GIQ  C4A   C3A  N3A   131.77  3.000
 GIQ  C1A   C3A  N3A   105.15  3.000
 GIQ  C10   C1A  N1A   129.44  3.000
 GIQ  C10   C1A  C3A   119.80  3.000
 GIQ  N1A   C1A  C3A   110.75  3.000
 GIQ  C2A   N1A  C1A   104.62  3.000
 GIQ  H3    C    H2    107.70  3.000
 GIQ  H3    C    H1    109.13  3.000
 GIQ  H2    C    H1    108.80  3.000
 GIQ  H3    C    N3A   110.12  3.000
 GIQ  H2    C    N3A   109.34  3.000
 GIQ  H1    C    N3A   111.66  3.000
 GIQ  H4A   C4A  C5A   120.81  3.000
 GIQ  H4A   C4A  C3A   121.53  3.000
 GIQ  C5A   C4A  C3A   117.65  3.000
 GIQ  H5A   C5A  C6A   118.02  3.000
 GIQ  H5A   C5A  C4A   120.51  3.000
 GIQ  C6A   C5A  C4A   121.47  3.000
 GIQ  N6A   C6A  C10   121.55  3.000
 GIQ  N6A   C6A  C5A   118.08  3.000
 GIQ  C10   C6A  C5A   120.37  3.000
 GIQ  C9A   C10  C6A   118.14  3.000
 GIQ  C9A   C10  C1A   124.24  3.000
 GIQ  C6A   C10  C1A   117.62  3.000
 GIQ  C7A   N6A  C6A   118.66  3.000
 GIQ  H7A   C7A  C8A   119.40  3.000
 GIQ  H7A   C7A  N6A   116.65  3.000
 GIQ  C8A   C7A  N6A   123.95  3.000
 GIQ  H8A   C8A  C9A   121.57  3.000
 GIQ  H8A   C8A  C7A   119.81  3.000
 GIQ  C9A   C8A  C7A   118.63  3.000
 GIQ  H9A   C9A  C8A   121.12  3.000
 GIQ  H9A   C9A  C10   119.81  3.000
 GIQ  C8A   C9A  C10   119.07  3.000
 GIQ  N10   C2A  N1A   125.11  3.000
 GIQ  N10   C2A  N3A   121.61  3.000
 GIQ  N1A   C2A  N3A   113.19  3.000
 GIQ  H102  N10  H101  112.22  3.000
 GIQ  H102  N10  C2A   113.94  3.000
 GIQ  H101  N10  C2A   117.26  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
 GIQ  CONST_01  N1A   C1A  C3A  N3A    0.00   0.0  0
 GIQ  CONST_02  C10   C1A  C3A  N3A  180.00   0.0  0
 GIQ  CONST_03  C5A   C4A  C3A  N3A  180.00   0.0  0
 GIQ  CONST_04  C1A   N1A  C2A  N3A    0.00   0.0  0
 GIQ  CONST_05  N1A   C2A  N3A  C3A    0.00   0.0  0
 GIQ  CONST_06  C2A   N1A  C1A  C3A    0.00   0.0  0
 GIQ  CONST_07  C6A   C10  C1A  C3A    0.00   0.0  0
 GIQ  CONST_08  C9A   C10  C1A  C3A  180.00   0.0  0
 GIQ  CONST_09  C6A   C5A  C4A  C3A    0.00   0.0  0
 GIQ  CONST_10  C2A   N3A  C3A  C1A    0.00   0.0  0
 GIQ  CONST_11  C5A   C4A  C3A  C1A    0.00   0.0  0
 GIQ  CONST_12  C5A   C6A  C10  C1A    0.00   0.0  0
 GIQ  CONST_13  N6A   C6A  C10  C1A  180.00   0.0  0
 GIQ  CONST_14  C8A   C9A  C10  C1A  180.00   0.0  0
 GIQ  CONST_15  C4A   C3A  C1A  N1A  180.00   0.0  0
 GIQ  CONST_16  C6A   C10  C1A  N1A  180.00   0.0  0
 GIQ  CONST_17  C9A   C10  C1A  N1A    0.00   0.0  0
 GIQ  CONST_18  C2A   N3A  C3A  C4A  180.00   0.0  0
 GIQ  CONST_19  C10   C1A  C3A  C4A    0.00   0.0  0
 GIQ  CONST_20  C10   C6A  C5A  C4A    0.00   0.0  0
 GIQ  CONST_21  N6A   C6A  C5A  C4A  180.00   0.0  0
 GIQ  CONST_22  C9A   C10  C6A  C5A  180.00   0.0  0
 GIQ  CONST_23  C7A   N6A  C6A  C5A  180.00   0.0  0
 GIQ  CONST_24  C8A   C9A  C10  C6A    0.00   0.0  0
 GIQ  CONST_25  C8A   C7A  N6A  C6A    0.00   0.0  0
 GIQ  CONST_26  C2A   N1A  C1A  C10  180.00   0.0  0
 GIQ  CONST_27  C7A   N6A  C6A  C10    0.00   0.0  0
 GIQ  CONST_28  C7A   C8A  C9A  C10    0.00   0.0  0
 GIQ  CONST_29  C9A   C10  C6A  N6A    0.00   0.0  0
 GIQ  CONST_30  C9A   C8A  C7A  N6A    0.00   0.0  0
 GIQ  CONST_31  N10   C2A  N3A  C3A  180.00   0.0  0
 GIQ  CONST_32  C     N3A  C3A  C1A  180.00   0.0  0
 GIQ  CONST_33  N10   C2A  N1A  C1A  180.00   0.0  0
 GIQ  CONST_34  C     N3A  C2A  N1A  180.00   0.0  0
 GIQ  CONST_35  C4A   C3A  N3A  C      0.00   0.0  0
 GIQ  CONST_36  H4A   C4A  C3A  N3A    0.00   0.0  0
 GIQ  CONST_37  H5A   C5A  C4A  C3A  180.00   0.0  0
 GIQ  CONST_38  H9A   C9A  C10  C1A    0.00   0.0  0
 GIQ  CONST_39  H7A   C7A  N6A  C6A  180.00   0.0  0
 GIQ  CONST_40  H8A   C8A  C9A  C10  180.00   0.0  0
 GIQ  CONST_42  H102  N10  C2A  N3A  180.00   0.0  0
 GIQ  Var_01    H1    C    N3A  C3A  -94.49  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
 GIQ  plan-1  N3A   0.020
 GIQ  plan-1  C3A   0.020
 GIQ  plan-1  C1A   0.020
 GIQ  plan-1  N1A   0.020
 GIQ  plan-1  C     0.020
 GIQ  plan-1  C4A   0.020
 GIQ  plan-1  C5A   0.020
 GIQ  plan-1  C6A   0.020
 GIQ  plan-1  C10   0.020
 GIQ  plan-1  N6A   0.020
 GIQ  plan-1  C7A   0.020
 GIQ  plan-1  C8A   0.020
 GIQ  plan-1  C9A   0.020
 GIQ  plan-1  C2A   0.020
 GIQ  plan-1  H4A   0.020
 GIQ  plan-1  H5A   0.020
 GIQ  plan-1  H7A   0.020
 GIQ  plan-1  H8A   0.020
 GIQ  plan-1  H9A   0.020
 GIQ  plan-1  N10   0.020
 GIQ  plan-2  C2A   0.020
 GIQ  plan-2  H101  0.020
 GIQ  plan-2  H102  0.020
 GIQ  plan-2  N10   0.020

