# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 17:33:28 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(n1)c2nc(Nc3ccc4[nH]ncc4c3)c5ccccc5n2
#
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
 QIG  QIG  N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine  ligand  43  27  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QIG
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
 QIG  C1    C  CH3   0  -0.713   0.5152   4.7421   0.2301
 QIG  C2    C  CR6   0   0.230  -0.8408   4.1094   0.1469
 QIG  C3    C  CR16  0  -0.339  -2.0029   4.8781   0.1248
 QIG  C4    C  CR16  0  -0.142  -3.2292   4.2364   0.0641
 QIG  C5    C  CR16  0  -0.314  -3.2651   2.8530   0.0259
 QIG  C6    C  CR6   0   0.131  -2.0556   2.1648   0.0488
 QIG  N7    N  N     0  -0.416  -0.8811   2.7823   0.1072
 QIG  C8    C  CR6   0   0.363  -2.0327   0.6766   0.0070
 QIG  N9    N  N     0  -0.490  -0.8190   0.1109   0.0082
 QIG  C10   C  CR6   0   0.552  -0.7284  -1.1957  -0.0272
 QIG  N11   N  NH1   0  -0.788   0.4869  -1.7781  -0.0249
 QIG  C12   C  CR6   0   0.367   1.7756  -1.2219  -0.0018
 QIG  C13   C  CR16  0  -0.338   2.0380   0.1734   0.0398
 QIG  C14   C  CR16  0  -0.283   3.3258   0.6581   0.0600
 QIG  C15   C  CR56  0   0.410   4.3769  -0.2608   0.0395
 QIG  N16   N  NR15  0  -0.547   5.7241  -0.1183   0.0509
 QIG  N18   N  N     0  -0.225   6.3553  -1.2917   0.0216
 QIG  C19   C  CR15  0  -0.133   5.4333  -2.2216  -0.0099
 QIG  C20   C  CR56  0  -0.062   4.1347  -1.6427  -0.0008
 QIG  C21   C  CR16  0  -0.466   2.8244  -2.1256  -0.0221
 QIG  C22   C  CR66  0  -0.036  -1.9143  -2.0153  -0.0684
 QIG  C23   C  CR16  0  -0.312  -1.9327  -3.4203  -0.1128
 QIG  C24   C  CR16  0  -0.251  -3.1264  -4.0975  -0.1486
 QIG  C25   C  CR16  0  -0.247  -4.3400  -3.3903  -0.1421
 QIG  C26   C  CR16  0  -0.314  -4.3459  -2.0199  -0.1004
 QIG  C27   C  CR66  0   0.253  -3.1329  -1.3030  -0.0636
 QIG  N28   N  N     0  -0.484  -3.1778   0.0535  -0.0257
 QIG  H1    H  HCH3  0   0.252   0.9842   4.5139   1.1886
 QIG  H1A   H  HCH3  0   0.249   1.1716   4.3543  -0.5491
 QIG  H1B   H  HCH3  0   0.242   0.4620   5.8248   0.1308
 QIG  H3    H  HCR6  0   0.266  -1.9423   5.9579   0.1541
 QIG  H4    H  HCR6  0   0.271  -4.1470   4.8094   0.0450
 QIG  H5    H  HCR6  0   0.267  -4.2002   2.3142  -0.0234
 QIG  HN11  H  HNH1  0   0.430   0.4919  -2.7849  -0.0439
 QIG  H13   H  HCR6  0   0.332   1.2138   0.8697   0.0562
 QIG  H14   H  HCR6  0   0.269   3.5040   1.7249   0.0908
 QIG  HN16  H  HNR5  0   0.416   6.2568   0.7353   0.0803
 QIG  H19   H  HCR5  0   0.267   5.7036  -3.2661  -0.0385
 QIG  H21   H  HCR6  0   0.269   2.6366  -3.1929  -0.0544
 QIG  H23   H  HCR6  0   0.259  -1.0177  -3.9990  -0.1211
 QIG  H24   H  HCR6  0   0.270  -3.1320  -5.1782  -0.1821
 QIG  H25   H  HCR6  0   0.269  -5.2750  -3.9343  -0.1716
 QIG  H26   H  HCR6  0   0.265  -5.2734  -1.4621  -0.0958

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
 QIG  C1   C2    single    1.499  0.020  1.499
 QIG  C2   C3    aromatic  1.394  0.020  1.394
 QIG  C2   N7    aromatic  1.328  0.020  1.328
 QIG  C3   C4    aromatic  1.385  0.020  1.385
 QIG  C4   C5    aromatic  1.384  0.020  1.384
 QIG  C5   C6    aromatic  1.392  0.020  1.392
 QIG  C6   N7    aromatic  1.328  0.020  1.328
 QIG  C6   C8    single    1.489  0.020  1.489
 QIG  C8   N9    aromatic  1.339  0.020  1.339
 QIG  C8   N28   aromatic  1.304  0.020  1.304
 QIG  N9   C10   aromatic  1.310  0.020  1.310
 QIG  C10  N11   single    1.348  0.020  1.348
 QIG  C10  C22   aromatic  1.442  0.020  1.442
 QIG  N11  C12   single    1.404  0.020  1.404
 QIG  C12  C13   aromatic  1.420  0.020  1.420
 QIG  C12  C21   aromatic  1.385  0.020  1.385
 QIG  C13  C14   aromatic  1.376  0.020  1.376
 QIG  C14  C15   aromatic  1.396  0.020  1.396
 QIG  C15  N16   aromatic  1.355  0.020  1.355
 QIG  C15  C20   aromatic  1.404  0.020  1.404
 QIG  N16  N18   aromatic  1.333  0.020  1.333
 QIG  N18  C19   aromatic  1.310  0.020  1.310
 QIG  C19  C20   aromatic  1.422  0.020  1.422
 QIG  C20  C21   aromatic  1.397  0.020  1.397
 QIG  C22  C23   aromatic  1.406  0.020  1.406
 QIG  C22  C27   aromatic  1.411  0.020  1.411
 QIG  C23  C24   aromatic  1.373  0.020  1.373
 QIG  C24  C25   aromatic  1.405  0.020  1.405
 QIG  C25  C26   aromatic  1.371  0.020  1.371
 QIG  C26  C27   aromatic  1.409  0.020  1.409
 QIG  C27  N28   aromatic  1.358  0.020  1.358
 QIG  C1   H1    single    0.970  0.020  1.090
 QIG  C1   H1A   single    0.970  0.020  1.090
 QIG  C1   H1B   single    0.970  0.020  1.090
 QIG  C3   H3    single    0.930  0.020  1.080
 QIG  C4   H4    single    0.930  0.020  1.080
 QIG  C5   H5    single    0.930  0.020  1.080
 QIG  N11  HN11  single    0.860  0.020  1.020
 QIG  C13  H13   single    0.930  0.020  1.080
 QIG  C14  H14   single    0.930  0.020  1.080
 QIG  N16  HN16  single    0.860  0.020  1.020
 QIG  C19  H19   single    0.930  0.020  1.080
 QIG  C21  H21   single    0.930  0.020  1.080
 QIG  C23  H23   single    0.930  0.020  1.080
 QIG  C24  H24   single    0.930  0.020  1.080
 QIG  C25  H25   single    0.930  0.020  1.080
 QIG  C26  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
 QIG  H1B   C1   H1A  108.54  3.000
 QIG  H1B   C1   H1   108.01  3.000
 QIG  H1A   C1   H1   107.13  3.000
 QIG  H1B   C1   C2   111.76  3.000
 QIG  H1A   C1   C2   110.79  3.000
 QIG  H1    C1   C2   110.45  3.000
 QIG  N7    C2   C3   121.69  3.000
 QIG  N7    C2   C1   116.80  3.000
 QIG  C3    C2   C1   121.50  3.000
 QIG  H3    C3   C4   120.87  3.000
 QIG  H3    C3   C2   120.23  3.000
 QIG  C4    C3   C2   118.90  3.000
 QIG  H4    C4   C5   120.45  3.000
 QIG  H4    C4   C3   120.41  3.000
 QIG  C5    C4   C3   119.15  3.000
 QIG  H5    C5   C6   120.42  3.000
 QIG  H5    C5   C4   121.47  3.000
 QIG  C6    C5   C4   118.11  3.000
 QIG  C8    C6   N7   116.90  3.000
 QIG  C8    C6   C5   120.47  3.000
 QIG  N7    C6   C5   122.63  3.000
 QIG  C6    N7   C2   119.52  3.000
 QIG  N28   C8   N9   126.45  3.000
 QIG  N28   C8   C6   117.70  3.000
 QIG  N9    C8   C6   115.86  3.000
 QIG  C10   N9   C8   118.94  3.000
 QIG  C22   C10  N11  119.74  3.000
 QIG  C22   C10  N9   120.71  3.000
 QIG  N11   C10  N9   119.55  3.000
 QIG  HN11  N11  C12  113.08  3.000
 QIG  HN11  N11  C10  115.88  3.000
 QIG  C12   N11  C10  131.05  3.000
 QIG  C21   C12  C13  120.11  3.000
 QIG  C21   C12  N11  115.88  3.000
 QIG  C13   C12  N11  124.01  3.000
 QIG  H13   C13  C14  119.16  3.000
 QIG  H13   C13  C12  119.55  3.000
 QIG  C14   C13  C12  121.29  3.000
 QIG  H14   C14  C15  121.69  3.000
 QIG  H14   C14  C13  120.12  3.000
 QIG  C15   C14  C13  118.19  3.000
 QIG  C20   C15  N16  105.99  3.000
 QIG  C20   C15  C14  121.23  3.000
 QIG  N16   C15  C14  132.78  3.000
 QIG  HN16  N16  N18  119.77  3.000
 QIG  HN16  N16  C15  128.01  3.000
 QIG  N18   N16  C15  112.22  3.000
 QIG  C19   N18  N16  106.99  3.000
 QIG  H19   C19  C20  128.53  3.000
 QIG  H19   C19  N18  120.75  3.000
 QIG  C20   C19  N18  110.72  3.000
 QIG  C21   C20  C19  135.73  3.000
 QIG  C21   C20  C15  120.18  3.000
 QIG  C19   C20  C15  104.09  3.000
 QIG  H21   C21  C20  120.22  3.000
 QIG  H21   C21  C12  120.78  3.000
 QIG  C20   C21  C12  119.00  3.000
 QIG  C27   C22  C23  119.55  3.000
 QIG  C27   C22  C10  115.03  3.000
 QIG  C23   C22  C10  125.42  3.000
 QIG  H23   C23  C24  118.10  3.000
 QIG  H23   C23  C22  121.56  3.000
 QIG  C24   C23  C22  120.34  3.000
 QIG  H24   C24  C25  119.93  3.000
 QIG  H24   C24  C23  119.89  3.000
 QIG  C25   C24  C23  120.19  3.000
 QIG  H25   C25  C26  119.97  3.000
 QIG  H25   C25  C24  119.56  3.000
 QIG  C26   C25  C24  120.47  3.000
 QIG  H26   C26  C27  118.38  3.000
 QIG  H26   C26  C25  121.26  3.000
 QIG  C27   C26  C25  120.36  3.000
 QIG  N28   C27  C26  118.71  3.000
 QIG  N28   C27  C22  122.20  3.000
 QIG  C26   C27  C22  119.09  3.000
 QIG  C27   N28  C8   116.68  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
 QIG  CONST_01  C5    C4   C3   C2     0.00   0.0  0
 QIG  CONST_02  C5    C6   N7   C2     0.00   0.0  0
 QIG  CONST_03  C8    C6   N7   C2   180.00   0.0  0
 QIG  CONST_04  C6    N7   C2   C3     0.00   0.0  0
 QIG  CONST_05  C6    C5   C4   C3     0.00   0.0  0
 QIG  CONST_06  N7    C2   C3   C4     0.00   0.0  0
 QIG  CONST_07  N7    C6   C5   C4     0.00   0.0  0
 QIG  CONST_08  C8    C6   C5   C4   180.00   0.0  0
 QIG  CONST_09  N9    C8   C6   C5   180.00   0.0  0
 QIG  CONST_10  N28   C8   C6   C5     0.00   0.0  0
 QIG  CONST_11  C10   N9   C8   C6   180.00   0.0  0
 QIG  CONST_12  C27   N28  C8   C6   180.00   0.0  0
 QIG  CONST_13  N9    C8   C6   N7     0.00   0.0  0
 QIG  CONST_14  N28   C8   C6   N7   180.00   0.0  0
 QIG  CONST_15  C22   C10  N9   C8     0.00   0.0  0
 QIG  CONST_16  C22   C27  N28  C8     0.00   0.0  0
 QIG  CONST_17  C26   C27  N28  C8   180.00   0.0  0
 QIG  CONST_18  C27   N28  C8   N9     0.00   0.0  0
 QIG  CONST_19  C23   C22  C10  N9   180.00   0.0  0
 QIG  CONST_20  C27   C22  C10  N9     0.00   0.0  0
 QIG  CONST_21  N28   C8   N9   C10    0.00   0.0  0
 QIG  CONST_22  C24   C23  C22  C10  180.00   0.0  0
 QIG  CONST_23  C26   C27  C22  C10  180.00   0.0  0
 QIG  CONST_24  N28   C27  C22  C10    0.00   0.0  0
 QIG  CONST_25  C15   C14  C13  C12    0.00   0.0  0
 QIG  CONST_26  C15   C20  C21  C12    0.00   0.0  0
 QIG  CONST_27  C19   C20  C21  C12  180.00   0.0  0
 QIG  CONST_28  C20   C21  C12  C13    0.00   0.0  0
 QIG  CONST_29  N16   C15  C14  C13  180.00   0.0  0
 QIG  CONST_30  C20   C15  C14  C13    0.00   0.0  0
 QIG  CONST_31  C21   C12  C13  C14    0.00   0.0  0
 QIG  CONST_32  N18   N16  C15  C14  180.00   0.0  0
 QIG  CONST_33  C19   C20  C15  C14  180.00   0.0  0
 QIG  CONST_34  C21   C20  C15  C14    0.00   0.0  0
 QIG  CONST_35  C19   N18  N16  C15    0.00   0.0  0
 QIG  CONST_36  N18   C19  C20  C15    0.00   0.0  0
 QIG  CONST_37  C19   C20  C15  N16    0.00   0.0  0
 QIG  CONST_38  C21   C20  C15  N16  180.00   0.0  0
 QIG  CONST_39  C20   C19  N18  N16    0.00   0.0  0
 QIG  CONST_40  C20   C15  N16  N18    0.00   0.0  0
 QIG  CONST_41  C21   C20  C19  N18  180.00   0.0  0
 QIG  CONST_42  C25   C24  C23  C22    0.00   0.0  0
 QIG  CONST_43  C25   C26  C27  C22    0.00   0.0  0
 QIG  CONST_44  C26   C27  C22  C23    0.00   0.0  0
 QIG  CONST_45  N28   C27  C22  C23  180.00   0.0  0
 QIG  CONST_46  C26   C25  C24  C23    0.00   0.0  0
 QIG  CONST_47  C27   C22  C23  C24    0.00   0.0  0
 QIG  CONST_48  C27   C26  C25  C24    0.00   0.0  0
 QIG  CONST_49  N28   C27  C26  C25  180.00   0.0  0
 QIG  CONST_50  C4    C3   C2   C1   180.00   0.0  0
 QIG  CONST_51  C6    N7   C2   C1   180.00   0.0  0
 QIG  CONST_52  N11   C10  N9   C8   180.00   0.0  0
 QIG  CONST_53  C23   C22  C10  N11    0.00   0.0  0
 QIG  CONST_54  C27   C22  C10  N11  180.00   0.0  0
 QIG  CONST_55  C14   C13  C12  N11  180.00   0.0  0
 QIG  CONST_56  C20   C21  C12  N11  180.00   0.0  0
 QIG  CONST_57  H4    C4   C3   C2   180.00   0.0  0
 QIG  CONST_58  H5    C5   C4   C3   180.00   0.0  0
 QIG  CONST_59  H3    C3   C4   C5   180.00   0.0  0
 QIG  CONST_60  H23   C23  C22  C10    0.00   0.0  0
 QIG  CONST_61  H14   C14  C13  C12  180.00   0.0  0
 QIG  CONST_62  H21   C21  C12  C13  180.00   0.0  0
 QIG  CONST_63  HN16  N16  C15  C14    0.00   0.0  0
 QIG  CONST_64  H13   C13  C14  C15  180.00   0.0  0
 QIG  CONST_65  H19   C19  C20  C15  180.00   0.0  0
 QIG  CONST_66  H24   C24  C23  C22  180.00   0.0  0
 QIG  CONST_67  H26   C26  C27  C22  180.00   0.0  0
 QIG  CONST_68  H25   C25  C24  C23  180.00   0.0  0
 QIG  Var_01    C12   N11  C10  N9    -0.67  30.0  2
 QIG  Var_02    C13   C12  N11  C10    0.69  30.0  2
 QIG  Var_03    H1    C1   C2   C3   112.45  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
 QIG  plan-1  C1    0.020
 QIG  plan-1  C2    0.020
 QIG  plan-1  C3    0.020
 QIG  plan-1  C4    0.020
 QIG  plan-1  C5    0.020
 QIG  plan-1  C6    0.020
 QIG  plan-1  N7    0.020
 QIG  plan-1  C8    0.020
 QIG  plan-1  H3    0.020
 QIG  plan-1  H4    0.020
 QIG  plan-1  H5    0.020
 QIG  plan-2  N11   0.020
 QIG  plan-2  C12   0.020
 QIG  plan-2  C13   0.020
 QIG  plan-2  C14   0.020
 QIG  plan-2  C15   0.020
 QIG  plan-2  N16   0.020
 QIG  plan-2  N18   0.020
 QIG  plan-2  C19   0.020
 QIG  plan-2  C20   0.020
 QIG  plan-2  C21   0.020
 QIG  plan-2  H13   0.020
 QIG  plan-2  H14   0.020
 QIG  plan-2  HN16  0.020
 QIG  plan-2  H19   0.020
 QIG  plan-2  H21   0.020
 QIG  plan-3  C6    0.020
 QIG  plan-3  C8    0.020
 QIG  plan-3  N9    0.020
 QIG  plan-3  C10   0.020
 QIG  plan-3  N11   0.020
 QIG  plan-3  C22   0.020
 QIG  plan-3  C23   0.020
 QIG  plan-3  C24   0.020
 QIG  plan-3  C25   0.020
 QIG  plan-3  C26   0.020
 QIG  plan-3  C27   0.020
 QIG  plan-3  N28   0.020
 QIG  plan-3  H23   0.020
 QIG  plan-3  H24   0.020
 QIG  plan-3  H25   0.020
 QIG  plan-3  H26   0.020

