# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 07:03:06 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: 3-(4-morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N(C=Nc2ccc(cc12)c3ccnc4ccccc34)c5ccc(cc5)N6CCOCC6
#
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
 IR2  IR2  3-(4-morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-one  ligand  55  33  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IR2
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
 IR2  C01  C  CH2   0  -0.330  -7.3776   0.3007  -0.8773
 IR2  C02  C  CH2   0  -0.185  -8.8324   0.3849  -0.4534
 IR2  C04  C  CH2   0  -0.187  -8.3052   1.6150   1.4282
 IR2  C05  C  CH2   0  -0.322  -6.8280   1.5889   1.0907
 IR2  C07  C  CR6   0   0.395  -5.1779   0.0596   0.1439
 IR2  C08  C  CR16  0  -0.345  -4.3086   0.1081   1.2487
 IR2  C09  C  CR16  0  -0.245  -2.9902  -0.2854   1.1420
 IR2  C10  C  CR6   0   0.252  -2.4912  -0.7422  -0.0695
 IR2  C11  C  CR16  0  -0.243  -3.3238  -0.7962  -1.1719
 IR2  C12  C  CR16  0  -0.367  -4.6484  -0.3992  -1.0713
 IR2  C14  C  CR16  0   0.144  -0.8469  -2.4993  -0.1483
 IR2  C16  C  CR66  0   0.244   1.3826  -2.1496  -0.3471
 IR2  C17  C  CR16  0  -0.301   2.6797  -2.6730  -0.4256
 IR2  C18  C  CR16  0  -0.269   3.7605  -1.8301  -0.5319
 IR2  C19  C  CR6   0   0.028   3.5913  -0.4353  -0.5730
 IR2  C20  C  CR16  0  -0.321   2.3141   0.0867  -0.5081
 IR2  C21  C  CR66  0  -0.079   1.2094  -0.7597  -0.3887
 IR2  C22  C  CR6   0   0.569  -0.1352  -0.2005  -0.3012
 IR2  C24  C  CR6   0   0.181   4.7586   0.4586  -0.7188
 IR2  C25  C  CR16  0  -0.385   4.8446   1.3131  -1.7871
 IR2  C26  C  CR16  0  -0.072   5.9790   2.1346  -1.9315
 IR2  C28  C  CR66  0   0.201   6.9221   1.3256  -0.0204
 IR2  C29  C  CR16  0  -0.288   8.0010   1.3509   0.8929
 IR2  C30  C  CR16  0  -0.258   7.9815   0.5683   2.0142
 IR2  C31  C  CR16  0  -0.248   6.8781  -0.2680   2.2767
 IR2  C32  C  CR16  0  -0.340   5.8235  -0.3195   1.4058
 IR2  C33  C  CR66  0   0.052   5.8223   0.4621   0.2271
 IR2  N06  N  NT    0  -0.524  -6.5084   0.4223   0.2777
 IR2  N13  N  NR6   0  -0.623  -1.1298  -1.1626  -0.1727
 IR2  N15  N  N     0  -0.457   0.3207  -3.0151  -0.2300
 IR2  N27  N  N     0  -0.433   6.9837   2.1428  -1.0991
 IR2  O03  O  O2    0  -0.481  -9.1069   1.5597   0.2717
 IR2  H1   H  HCH2  0   0.259  -7.2338  -0.6721  -1.3490
 IR2  H2   H  HCH2  0   0.226  -7.1617   1.0705  -1.6330
 IR2  H3   H  HCH2  0   0.245  -9.4668   0.3870  -1.3405
 IR2  H4   H  HCH2  0   0.206  -9.0889  -0.5025   0.1423
 IR2  H5   H  HCH2  0   0.207  -8.5405   0.7774   2.1001
 IR2  H6   H  HCH2  0   0.244  -8.5409   2.5429   1.9508
 IR2  H7   H  HCH2  0   0.228  -6.5462   2.5134   0.5670
 IR2  H8   H  HCH2  0   0.261  -6.2761   1.5687   2.0280
 IR2  H9   H  HCR6  0   0.272  -4.6648   0.4299   2.2168
 IR2  H10  H  HCR6  0   0.268  -2.3505  -0.2505   2.0148
 IR2  H11  H  HCR6  0   0.270  -2.9413  -1.1370  -2.1259
 IR2  H12  H  HCR6  0   0.277  -5.2562  -0.4368  -1.9635
 IR2  H13  H  HCR6  0   0.299  -1.7121  -3.1439  -0.0484
 IR2  H14  H  HCR6  0   0.273   2.8141  -3.7463  -0.4030
 IR2  H15  H  HCR6  0   0.278   4.7570  -2.2483  -0.5994
 IR2  H16  H  HCR6  0   0.269   2.1656   1.1587  -0.5329
 IR2  H17  H  HCR6  0   0.272   4.0657   1.3464  -2.5373
 IR2  H18  H  HCR6  0   0.267   6.0449   2.7977  -2.7876
 IR2  H19  H  HCR6  0   0.262   8.8339   2.0096   0.6824
 IR2  H20  H  HCR6  0   0.265   8.8103   0.5948   2.7092
 IR2  H21  H  HCR6  0   0.266   6.8633  -0.8678   3.1770
 IR2  H22  H  HCR6  0   0.267   4.9793  -0.9582   1.6291
 IR2  O23  O  O     0  -0.441  -0.4039   0.9836  -0.3317

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
 IR2  C04  O03  single    1.408  0.020  1.408
 IR2  C04  C05  single    1.516  0.020  1.516
 IR2  O03  C02  single    1.408  0.020  1.408
 IR2  C02  C01  single    1.518  0.020  1.518
 IR2  C05  N06  single    1.457  0.020  1.457
 IR2  C01  N06  single    1.451  0.020  1.451
 IR2  N06  C07  single    1.386  0.020  1.386
 IR2  C07  C08  aromatic  1.407  0.020  1.407
 IR2  C07  C12  aromatic  1.403  0.020  1.403
 IR2  C08  C09  aromatic  1.380  0.020  1.380
 IR2  C12  C11  aromatic  1.387  0.020  1.387
 IR2  C09  C10  aromatic  1.388  0.020  1.388
 IR2  C11  C10  aromatic  1.383  0.020  1.383
 IR2  C10  N13  single    1.428  0.020  1.428
 IR2  N13  C14  single    1.367  0.020  1.367
 IR2  N13  C22  single    1.390  0.020  1.390
 IR2  C14  N15  double    1.279  0.020  1.279
 IR2  O23  C22  double    1.215  0.020  1.215
 IR2  C22  C21  single    1.459  0.020  1.459
 IR2  N15  C16  single    1.375  0.020  1.375
 IR2  C21  C16  aromatic  1.401  0.020  1.401
 IR2  C21  C20  aromatic  1.397  0.020  1.397
 IR2  C16  C17  aromatic  1.401  0.020  1.401
 IR2  C20  C19  aromatic  1.381  0.020  1.381
 IR2  C17  C18  aromatic  1.375  0.020  1.375
 IR2  C19  C18  aromatic  1.406  0.020  1.406
 IR2  C19  C24  single    1.477  0.020  1.477
 IR2  C32  C31  aromatic  1.369  0.020  1.369
 IR2  C32  C33  aromatic  1.414  0.020  1.414
 IR2  C31  C30  aromatic  1.409  0.020  1.409
 IR2  C24  C33  aromatic  1.423  0.020  1.423
 IR2  C24  C25  aromatic  1.371  0.020  1.371
 IR2  C33  C28  aromatic  1.420  0.020  1.420
 IR2  C30  C29  aromatic  1.368  0.020  1.368
 IR2  C25  C26  aromatic  1.408  0.020  1.408
 IR2  C28  C29  aromatic  1.414  0.020  1.414
 IR2  C28  N27  aromatic  1.355  0.020  1.355
 IR2  C26  N27  aromatic  1.305  0.020  1.305
 IR2  C01  H1   single    0.970  0.020  1.090
 IR2  C01  H2   single    0.970  0.020  1.090
 IR2  C02  H3   single    0.970  0.020  1.090
 IR2  C02  H4   single    0.970  0.020  1.090
 IR2  C04  H5   single    0.970  0.020  1.090
 IR2  C04  H6   single    0.970  0.020  1.090
 IR2  C05  H7   single    0.970  0.020  1.090
 IR2  C05  H8   single    0.970  0.020  1.090
 IR2  C08  H9   single    0.930  0.020  1.080
 IR2  C09  H10  single    0.930  0.020  1.080
 IR2  C11  H11  single    0.930  0.020  1.080
 IR2  C12  H12  single    0.930  0.020  1.080
 IR2  C14  H13  single    0.930  0.020  1.080
 IR2  C17  H14  single    0.930  0.020  1.080
 IR2  C18  H15  single    0.930  0.020  1.080
 IR2  C20  H16  single    0.930  0.020  1.080
 IR2  C25  H17  single    0.930  0.020  1.080
 IR2  C26  H18  single    0.930  0.020  1.080
 IR2  C29  H19  single    0.930  0.020  1.080
 IR2  C30  H20  single    0.930  0.020  1.080
 IR2  C31  H21  single    0.930  0.020  1.080
 IR2  C32  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
 IR2  H2   C01  H1   107.52  3.000
 IR2  H2   C01  N06  111.76  3.000
 IR2  H1   C01  N06  109.88  3.000
 IR2  H2   C01  C02  109.95  3.000
 IR2  H1   C01  C02  107.26  3.000
 IR2  N06  C01  C02  110.33  3.000
 IR2  H4   C02  H3   107.85  3.000
 IR2  H4   C02  O03  110.44  3.000
 IR2  H3   C02  O03  107.70  3.000
 IR2  H4   C02  C01  109.28  3.000
 IR2  H3   C02  C01  109.30  3.000
 IR2  O03  C02  C01  112.16  3.000
 IR2  H6   C04  H5   108.01  3.000
 IR2  H6   C04  O03  107.69  3.000
 IR2  H5   C04  O03  110.50  3.000
 IR2  H6   C04  C05  109.39  3.000
 IR2  H5   C04  C05  109.37  3.000
 IR2  O03  C04  C05  111.79  3.000
 IR2  H8   C05  H7   107.22  3.000
 IR2  H8   C05  N06  110.76  3.000
 IR2  H7   C05  N06  110.57  3.000
 IR2  H8   C05  C04  107.63  3.000
 IR2  H7   C05  C04  109.97  3.000
 IR2  N06  C05  C04  110.60  3.000
 IR2  N06  C07  C12  122.12  3.000
 IR2  C12  C07  C08  117.29  3.000
 IR2  N06  C07  C08  120.57  3.000
 IR2  H9   C08  C09  117.97  3.000
 IR2  H9   C08  C07  120.68  3.000
 IR2  C09  C08  C07  121.32  3.000
 IR2  H10  C09  C10  120.13  3.000
 IR2  H10  C09  C08  119.54  3.000
 IR2  C10  C09  C08  120.33  3.000
 IR2  N13  C10  C11  120.32  3.000
 IR2  N13  C10  C09  120.18  3.000
 IR2  C11  C10  C09  119.50  3.000
 IR2  H11  C11  C12  119.44  3.000
 IR2  H11  C11  C10  120.14  3.000
 IR2  C12  C11  C10  120.42  3.000
 IR2  H12  C12  C11  117.88  3.000
 IR2  H12  C12  C07  120.97  3.000
 IR2  C11  C12  C07  121.14  3.000
 IR2  H13  C14  N15  119.66  3.000
 IR2  H13  C14  N13  114.72  3.000
 IR2  N15  C14  N13  125.62  3.000
 IR2  N15  C16  C21  122.11  3.000
 IR2  C21  C16  C17  118.90  3.000
 IR2  N15  C16  C17  118.99  3.000
 IR2  H14  C17  C18  120.81  3.000
 IR2  H14  C17  C16  118.98  3.000
 IR2  C18  C17  C16  120.21  3.000
 IR2  H15  C18  C19  119.48  3.000
 IR2  H15  C18  C17  119.44  3.000
 IR2  C19  C18  C17  121.07  3.000
 IR2  C24  C19  C20  120.43  3.000
 IR2  C24  C19  C18  120.54  3.000
 IR2  C20  C19  C18  119.01  3.000
 IR2  H16  C20  C21  119.57  3.000
 IR2  H16  C20  C19  120.00  3.000
 IR2  C21  C20  C19  120.42  3.000
 IR2  C22  C21  C20  120.12  3.000
 IR2  C20  C21  C16  120.39  3.000
 IR2  C22  C21  C16  119.49  3.000
 IR2  O23  C22  N13  121.25  3.000
 IR2  O23  C22  C21  125.18  3.000
 IR2  N13  C22  C21  113.57  3.000
 IR2  C33  C24  C25  118.00  3.000
 IR2  C25  C24  C19  120.24  3.000
 IR2  C33  C24  C19  121.76  3.000
 IR2  H17  C25  C26  119.40  3.000
 IR2  H17  C25  C24  120.96  3.000
 IR2  C26  C25  C24  119.62  3.000
 IR2  H18  C26  N27  116.92  3.000
 IR2  H18  C26  C25  119.12  3.000
 IR2  N27  C26  C25  123.96  3.000
 IR2  N27  C28  C33  122.74  3.000
 IR2  N27  C28  C29  117.96  3.000
 IR2  C33  C28  C29  119.30  3.000
 IR2  H19  C29  C30  121.24  3.000
 IR2  H19  C29  C28  118.19  3.000
 IR2  C30  C29  C28  120.57  3.000
 IR2  H20  C30  C31  119.65  3.000
 IR2  H20  C30  C29  120.11  3.000
 IR2  C31  C30  C29  120.23  3.000
 IR2  H21  C31  C32  119.87  3.000
 IR2  H21  C31  C30  119.65  3.000
 IR2  C32  C31  C30  120.47  3.000
 IR2  H22  C32  C33  119.84  3.000
 IR2  H22  C32  C31  119.49  3.000
 IR2  C33  C32  C31  120.67  3.000
 IR2  C32  C33  C28  118.73  3.000
 IR2  C28  C33  C24  117.67  3.000
 IR2  C32  C33  C24  123.58  3.000
 IR2  C07  N06  C05  118.29  3.000
 IR2  C07  N06  C01  118.46  3.000
 IR2  C05  N06  C01  112.32  3.000
 IR2  C22  N13  C14  122.05  3.000
 IR2  C22  N13  C10  119.01  3.000
 IR2  C14  N13  C10  118.94  3.000
 IR2  C16  N15  C14  117.17  3.000
 IR2  C28  N27  C26  117.98  3.000
 IR2  C04  O03  C02  110.17  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
 IR2  CONST_01  C10  C09  C08  C07     0.00   0.0  0
 IR2  CONST_02  C10  C11  C12  C07     0.00   0.0  0
 IR2  CONST_03  C11  C12  C07  C08     0.00   0.0  0
 IR2  CONST_04  C11  C10  C09  C08     0.00   0.0  0
 IR2  CONST_05  C12  C07  C08  C09     0.00   0.0  0
 IR2  CONST_06  C12  C11  C10  C09     0.00   0.0  0
 IR2  CONST_07  C19  C20  C21  C16     0.00   0.0  0
 IR2  CONST_08  C19  C18  C17  C16     0.00   0.0  0
 IR2  CONST_09  C20  C21  C16  C17     0.00   0.0  0
 IR2  CONST_10  C20  C19  C18  C17     0.00   0.0  0
 IR2  CONST_11  C24  C19  C18  C17   180.00   0.0  0
 IR2  CONST_12  C21  C16  C17  C18     0.00   0.0  0
 IR2  CONST_13  C21  C20  C19  C18     0.00   0.0  0
 IR2  CONST_16  C32  C33  C24  C19     0.00   0.0  0
 IR2  CONST_17  C28  C33  C24  C19   180.00   0.0  0
 IR2  CONST_18  C26  C25  C24  C19   180.00   0.0  0
 IR2  CONST_21  C24  C19  C20  C21   180.00   0.0  0
 IR2  CONST_22  C31  C32  C33  C24   180.00   0.0  0
 IR2  CONST_23  C29  C28  C33  C24   180.00   0.0  0
 IR2  CONST_24  N27  C28  C33  C24     0.00   0.0  0
 IR2  CONST_25  N27  C26  C25  C24     0.00   0.0  0
 IR2  CONST_26  C32  C33  C24  C25   180.00   0.0  0
 IR2  CONST_27  C28  C33  C24  C25     0.00   0.0  0
 IR2  CONST_28  C28  N27  C26  C25     0.00   0.0  0
 IR2  CONST_29  C33  C24  C25  C26     0.00   0.0  0
 IR2  CONST_30  C33  C28  N27  C26     0.00   0.0  0
 IR2  CONST_31  C29  C28  N27  C26   180.00   0.0  0
 IR2  CONST_32  C31  C32  C33  C28     0.00   0.0  0
 IR2  CONST_33  C31  C30  C29  C28     0.00   0.0  0
 IR2  CONST_34  C32  C31  C30  C29     0.00   0.0  0
 IR2  CONST_35  C32  C33  C28  C29     0.00   0.0  0
 IR2  CONST_36  C33  C32  C31  C30     0.00   0.0  0
 IR2  CONST_37  C33  C28  C29  C30     0.00   0.0  0
 IR2  CONST_38  N27  C28  C29  C30   180.00   0.0  0
 IR2  CONST_39  N27  C28  C33  C32   180.00   0.0  0
 IR2  CONST_40  N13  C10  C09  C08   180.00   0.0  0
 IR2  CONST_41  N06  C07  C08  C09   180.00   0.0  0
 IR2  CONST_42  N06  C07  C12  C11   180.00   0.0  0
 IR2  CONST_43  N13  C10  C11  C12   180.00   0.0  0
 IR2  CONST_44  N15  C14  N13  C10   180.00   0.0  0
 IR2  CONST_45  C21  C22  N13  C10   180.00   0.0  0
 IR2  CONST_46  C21  C22  N13  C14     0.00   0.0  0
 IR2  CONST_47  N13  C14  N15  C16     0.00   0.0  0
 IR2  CONST_48  N15  C14  N13  C22     0.00   0.0  0
 IR2  CONST_49  O23  C22  N13  C10     0.00   0.0  0
 IR2  CONST_50  O23  C22  N13  C14   180.00   0.0  0
 IR2  CONST_51  H10  C09  C08  C07   180.00   0.0  0
 IR2  CONST_52  H11  C11  C12  C07   180.00   0.0  0
 IR2  CONST_53  H12  C12  C07  C08   180.00   0.0  0
 IR2  CONST_54  H9   C08  C09  C10   180.00   0.0  0
 IR2  CONST_55  H16  C20  C21  C16   180.00   0.0  0
 IR2  CONST_56  H15  C18  C17  C16   180.00   0.0  0
 IR2  CONST_57  H14  C17  C18  C19   180.00   0.0  0
 IR2  CONST_58  H17  C25  C24  C19     0.00   0.0  0
 IR2  CONST_59  H22  C32  C33  C24     0.00   0.0  0
 IR2  CONST_60  H18  C26  C25  C24   180.00   0.0  0
 IR2  CONST_61  H20  C30  C29  C28   180.00   0.0  0
 IR2  CONST_62  H21  C31  C30  C29   180.00   0.0  0
 IR2  CONST_63  H19  C29  C30  C31   180.00   0.0  0
 IR2  CONST_64  H13  C14  N13  C10     0.00   0.0  0
 IR2  Var_01    C04  C05  N06  C01    51.52  30.0  1
 IR2  Var_02    C08  C07  N06  C01  -177.41  30.0  2
 IR2  Var_03    C05  C04  O03  C02    59.13  30.0  1
 IR2  Var_04    C05  N06  C01  C02   -51.30  30.0  1
 IR2  Var_05    C14  N13  C10  C09   100.48  30.0  2
 IR2  Var_06    O03  C04  C05  N06   -55.26  30.0  1
 IR2  Var_07    O03  C02  C01  N06    55.31  30.0  1
 IR2  Var_08    H3   C02  O03  C04  -179.58  30.0  1

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
 IR2  plan-1  C07  0.020
 IR2  plan-1  C08  0.020
 IR2  plan-1  C09  0.020
 IR2  plan-1  C10  0.020
 IR2  plan-1  C11  0.020
 IR2  plan-1  C12  0.020
 IR2  plan-1  N06  0.020
 IR2  plan-1  N13  0.020
 IR2  plan-1  H9   0.020
 IR2  plan-1  H10  0.020
 IR2  plan-1  H11  0.020
 IR2  plan-1  H12  0.020
 IR2  plan-2  C10  0.020
 IR2  plan-2  C14  0.020
 IR2  plan-2  C16  0.020
 IR2  plan-2  C17  0.020
 IR2  plan-2  C18  0.020
 IR2  plan-2  C19  0.020
 IR2  plan-2  C20  0.020
 IR2  plan-2  C21  0.020
 IR2  plan-2  C22  0.020
 IR2  plan-2  C24  0.020
 IR2  plan-2  N13  0.020
 IR2  plan-2  N15  0.020
 IR2  plan-2  H13  0.020
 IR2  plan-2  H14  0.020
 IR2  plan-2  H15  0.020
 IR2  plan-2  H16  0.020
 IR2  plan-2  O23  0.020
 IR2  plan-3  C19  0.020
 IR2  plan-3  C24  0.020
 IR2  plan-3  C25  0.020
 IR2  plan-3  C26  0.020
 IR2  plan-3  C28  0.020
 IR2  plan-3  C29  0.020
 IR2  plan-3  C30  0.020
 IR2  plan-3  C31  0.020
 IR2  plan-3  C32  0.020
 IR2  plan-3  C33  0.020
 IR2  plan-3  N27  0.020
 IR2  plan-3  H17  0.020
 IR2  plan-3  H18  0.020
 IR2  plan-3  H19  0.020
 IR2  plan-3  H20  0.020
 IR2  plan-3  H21  0.020
 IR2  plan-3  H22  0.020

