# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 19:13:53 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=Nc2ccc(c(C)c2C(=O)N1)c3ccnc4ccccc34
#
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
 EUN  EUN  2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one  ligand  38  23  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EUN
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
 EUN  C21   C  CH3   0  -0.729  -0.0063   1.0815  -1.6551
 EUN  C20   C  CR6   0   0.065  -0.5951   0.1196  -0.6610
 EUN  C10   C  CR6   0   0.133   1.6910  -0.8703  -0.2751
 EUN  C11   C  CR16  0  -0.373   2.2374  -1.9018  -0.9911
 EUN  C12   C  CR16  0  -0.072   3.6326  -1.9523  -1.1832
 EUN  C14   C  CR66  0   0.198   3.9599  -0.0377   0.0091
 EUN  C15   C  CR16  0  -0.288   4.8598   0.9227   0.5247
 EUN  C16   C  CR16  0  -0.259   4.4012   1.9754   1.2681
 EUN  C19   C  CR66  0   0.060   2.5721   0.1057   0.2670
 EUN  C17   C  CR16  0  -0.250   3.0236   2.1126   1.5341
 EUN  C18   C  CR16  0  -0.328   2.1293   1.1985   1.0464
 EUN  C02   C  CR6   0   0.451  -4.6403  -0.0696   0.3628
 EUN  C04   C  CR6   0   0.545  -2.9161   1.0717  -0.9209
 EUN  C05   C  CR66  0  -0.124  -1.9754   0.1071  -0.3469
 EUN  C06   C  CR66  0   0.251  -2.5025  -0.8430   0.5523
 EUN  C07   C  CR16  0  -0.333  -1.6469  -1.7764   1.1458
 EUN  C08   C  CR16  0  -0.252  -0.3070  -1.7528   0.8563
 EUN  C09   C  CR6   0  -0.018   0.2282  -0.8126  -0.0340
 EUN  N03   N  NR16  0  -0.685  -4.2191   0.8864  -0.5074
 EUN  N13   N  N     0  -0.433   4.4665  -1.0654  -0.7145
 EUN  N22   N  N     0  -0.474  -3.8335  -0.9162   0.8927
 EUN  O23   O  O     0  -0.449  -2.6564   1.9820  -1.6865
 EUN  H213  H  HCH3  0   0.258  -0.5306   1.0401  -2.6075
 EUN  H211  H  HCH3  0   0.252  -0.0647   2.1114  -1.3042
 EUN  H212  H  HCH3  0   0.246   1.0391   0.8528  -1.8460
 EUN  H111  H  HCR6  0   0.269   1.6140  -2.6733  -1.4233
 EUN  H121  H  HCR6  0   0.266   4.0571  -2.7692  -1.7575
 EUN  H151  H  HCR6  0   0.262   5.9150   0.8016   0.3153
 EUN  H161  H  HCR6  0   0.264   5.0963   2.7071   1.6585
 EUN  H171  H  HCR6  0   0.265   2.6739   2.9463   2.1283
 EUN  H181  H  HCR6  0   0.261   1.0746   1.3092   1.2617
 EUN  H013  H  HCH3  0   0.272  -6.3086  -0.8397   1.4273
 EUN  H011  H  HCH3  0   0.271  -6.4370   0.8812   1.0245
 EUN  H012  H  HCH3  0   0.275  -6.6714  -0.3312  -0.2292
 EUN  H071  H  HCR6  0   0.265  -2.0597  -2.5028   1.8329
 EUN  H081  H  HCR6  0   0.264   0.3550  -2.4688   1.3268
 EUN  H031  H  HNR6  0   0.426  -4.8987   1.5350  -0.8838
 EUN  C01   C  CH3   0  -0.750  -6.0982  -0.0922   0.6682

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
 EUN  C01  C02   single    1.490  0.020  1.490
 EUN  N03  C02   single    1.360  0.020  1.360
 EUN  N03  C04   single    1.380  0.020  1.380
 EUN  C02  N22   double    1.284  0.020  1.284
 EUN  O23  C04   double    1.217  0.020  1.217
 EUN  C04  C05   single    1.465  0.020  1.465
 EUN  N22  C06   single    1.376  0.020  1.376
 EUN  C06  C05   aromatic  1.410  0.020  1.410
 EUN  C06  C07   aromatic  1.398  0.020  1.398
 EUN  C05  C20   aromatic  1.416  0.020  1.416
 EUN  C07  C08   aromatic  1.371  0.020  1.371
 EUN  C20  C21   single    1.503  0.020  1.503
 EUN  C20  C09   aromatic  1.393  0.020  1.393
 EUN  C08  C09   aromatic  1.401  0.020  1.401
 EUN  C11  C12   aromatic  1.409  0.020  1.409
 EUN  C11  C10   aromatic  1.369  0.020  1.369
 EUN  C09  C10   single    1.484  0.020  1.484
 EUN  C12  N13   aromatic  1.305  0.020  1.305
 EUN  C10  C19   aromatic  1.422  0.020  1.422
 EUN  N13  C14   aromatic  1.355  0.020  1.355
 EUN  C19  C14   aromatic  1.419  0.020  1.419
 EUN  C19  C18   aromatic  1.413  0.020  1.413
 EUN  C14  C15   aromatic  1.414  0.020  1.414
 EUN  C18  C17   aromatic  1.369  0.020  1.369
 EUN  C15  C16   aromatic  1.368  0.020  1.368
 EUN  C17  C16   aromatic  1.410  0.020  1.410
 EUN  C21  H213  single    0.970  0.020  1.090
 EUN  C21  H211  single    0.970  0.020  1.090
 EUN  C21  H212  single    0.970  0.020  1.090
 EUN  C11  H111  single    0.930  0.020  1.080
 EUN  C12  H121  single    0.930  0.020  1.080
 EUN  C15  H151  single    0.930  0.020  1.080
 EUN  C16  H161  single    0.930  0.020  1.080
 EUN  C17  H171  single    0.930  0.020  1.080
 EUN  C18  H181  single    0.930  0.020  1.080
 EUN  C01  H013  single    0.970  0.020  1.090
 EUN  C01  H011  single    0.970  0.020  1.090
 EUN  C01  H012  single    0.970  0.020  1.090
 EUN  C07  H071  single    0.930  0.020  1.080
 EUN  C08  H081  single    0.930  0.020  1.080
 EUN  N03  H031  single    0.860  0.020  1.020

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
 EUN  H212  C21  H211  107.87  3.000
 EUN  H212  C21  H213  107.56  3.000
 EUN  H211  C21  H213  106.98  3.000
 EUN  H212  C21  C20   110.99  3.000
 EUN  H211  C21  C20   111.77  3.000
 EUN  H213  C21  C20   111.46  3.000
 EUN  C09   C20  C05   118.07  3.000
 EUN  C09   C20  C21   119.63  3.000
 EUN  C05   C20  C21   122.30  3.000
 EUN  C09   C10  C19   121.48  3.000
 EUN  C19   C10  C11   117.97  3.000
 EUN  C09   C10  C11   120.51  3.000
 EUN  H111  C11  C12   119.37  3.000
 EUN  H111  C11  C10   121.07  3.000
 EUN  C12   C11  C10   119.56  3.000
 EUN  H121  C12  N13   116.87  3.000
 EUN  H121  C12  C11   119.11  3.000
 EUN  N13   C12  C11   124.02  3.000
 EUN  N13   C14  C19   122.64  3.000
 EUN  C19   C14  C15   119.19  3.000
 EUN  N13   C14  C15   118.17  3.000
 EUN  H151  C15  C16   121.20  3.000
 EUN  H151  C15  C14   118.29  3.000
 EUN  C16   C15  C14   120.51  3.000
 EUN  H161  C16  C17   119.60  3.000
 EUN  H161  C16  C15   120.07  3.000
 EUN  C17   C16  C15   120.33  3.000
 EUN  C18   C19  C14   119.00  3.000
 EUN  C18   C19  C10   123.14  3.000
 EUN  C14   C19  C10   117.86  3.000
 EUN  H171  C17  C18   119.95  3.000
 EUN  H171  C17  C16   119.63  3.000
 EUN  C18   C17  C16   120.42  3.000
 EUN  H181  C18  C17   119.84  3.000
 EUN  H181  C18  C19   119.61  3.000
 EUN  C17   C18  C19   120.55  3.000
 EUN  N22   C02  N03   122.21  3.000
 EUN  N22   C02  C01   121.36  3.000
 EUN  N03   C02  C01   116.43  3.000
 EUN  O23   C04  N03   119.37  3.000
 EUN  O23   C04  C05   127.01  3.000
 EUN  N03   C04  C05   113.62  3.000
 EUN  C06   C05  C04   116.97  3.000
 EUN  C06   C05  C20   120.79  3.000
 EUN  C04   C05  C20   122.24  3.000
 EUN  N22   C06  C07   116.83  3.000
 EUN  C07   C06  C05   119.44  3.000
 EUN  N22   C06  C05   123.72  3.000
 EUN  H071  C07  C08   121.24  3.000
 EUN  H071  C07  C06   118.97  3.000
 EUN  C08   C07  C06   119.79  3.000
 EUN  H081  C08  C09   119.10  3.000
 EUN  H081  C08  C07   119.63  3.000
 EUN  C09   C08  C07   121.27  3.000
 EUN  C08   C09  C10   116.99  3.000
 EUN  C10   C09  C20   122.39  3.000
 EUN  C08   C09  C20   120.62  3.000
 EUN  H031  N03  C04   115.89  3.000
 EUN  H031  N03  C02   118.73  3.000
 EUN  C04   N03  C02   125.38  3.000
 EUN  C14   N13  C12   117.93  3.000
 EUN  C06   N22  C02   118.09  3.000
 EUN  H012  C01  H011  107.52  3.000
 EUN  H012  C01  H013  108.80  3.000
 EUN  H011  C01  H013  109.02  3.000
 EUN  H012  C01  C02   110.41  3.000
 EUN  H011  C01  C02   110.94  3.000
 EUN  H013  C01  C02   110.08  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
 EUN  CONST_01  C07   C06  C05  C20     0.00   0.0  0
 EUN  CONST_02  C07   C08  C09  C20     0.00   0.0  0
 EUN  CONST_05  N13   C12  C11  C10     0.00   0.0  0
 EUN  CONST_06  C05   C20  C09  C10   180.00   0.0  0
 EUN  CONST_07  C07   C08  C09  C10   180.00   0.0  0
 EUN  CONST_08  N13   C14  C19  C10     0.00   0.0  0
 EUN  CONST_09  C15   C14  C19  C10   180.00   0.0  0
 EUN  CONST_10  C17   C18  C19  C10   180.00   0.0  0
 EUN  CONST_11  C14   N13  C12  C11     0.00   0.0  0
 EUN  CONST_13  C14   C19  C10  C11     0.00   0.0  0
 EUN  CONST_14  C18   C19  C10  C11   180.00   0.0  0
 EUN  CONST_15  C09   C10  C11  C12   180.00   0.0  0
 EUN  CONST_16  C19   C10  C11  C12     0.00   0.0  0
 EUN  CONST_17  C19   C14  N13  C12     0.00   0.0  0
 EUN  CONST_18  C15   C14  N13  C12   180.00   0.0  0
 EUN  CONST_19  C09   C10  C19  C14   180.00   0.0  0
 EUN  CONST_20  C17   C18  C19  C14     0.00   0.0  0
 EUN  CONST_21  C17   C16  C15  C14     0.00   0.0  0
 EUN  CONST_22  C18   C19  C14  C15     0.00   0.0  0
 EUN  CONST_23  C18   C17  C16  C15     0.00   0.0  0
 EUN  CONST_24  N13   C14  C15  C16   180.00   0.0  0
 EUN  CONST_25  C19   C14  C15  C16     0.00   0.0  0
 EUN  CONST_26  C19   C18  C17  C16     0.00   0.0  0
 EUN  CONST_28  C09   C10  C19  C18     0.00   0.0  0
 EUN  CONST_29  N13   C14  C19  C18   180.00   0.0  0
 EUN  CONST_30  C08   C07  C06  C05     0.00   0.0  0
 EUN  CONST_31  C08   C09  C20  C05     0.00   0.0  0
 EUN  CONST_32  C09   C20  C05  C06     0.00   0.0  0
 EUN  CONST_33  C09   C08  C07  C06     0.00   0.0  0
 EUN  CONST_34  C05   C04  N03  C02     0.00   0.0  0
 EUN  CONST_35  N22   C02  N03  C04     0.00   0.0  0
 EUN  CONST_36  N03   C02  N22  C06     0.00   0.0  0
 EUN  CONST_37  C04   C05  C20  C21     0.00   0.0  0
 EUN  CONST_38  C06   C05  C20  C21   180.00   0.0  0
 EUN  CONST_39  C08   C09  C20  C21   180.00   0.0  0
 EUN  CONST_40  C10   C09  C20  C21     0.00   0.0  0
 EUN  CONST_41  C04   N03  C02  C01   180.00   0.0  0
 EUN  CONST_42  C06   N22  C02  C01   180.00   0.0  0
 EUN  CONST_43  O23   C04  N03  C02   180.00   0.0  0
 EUN  CONST_44  H081  C08  C09  C20   180.00   0.0  0
 EUN  CONST_45  H121  C12  C11  C10   180.00   0.0  0
 EUN  CONST_46  H181  C18  C19  C10     0.00   0.0  0
 EUN  CONST_47  H161  C16  C15  C14   180.00   0.0  0
 EUN  CONST_48  H171  C17  C16  C15   180.00   0.0  0
 EUN  CONST_49  H111  C11  C10  C19   180.00   0.0  0
 EUN  CONST_50  H151  C15  C14  C19   180.00   0.0  0
 EUN  CONST_51  H071  C07  C06  C05   180.00   0.0  0
 EUN  CONST_52  H031  N03  C04  C05   180.00   0.0  0
 EUN  Var_01    H213  C21  C20  C05   -53.19  30.0  2
 EUN  Var_02    H013  C01  C02  N03  -175.61  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
 EUN  plan-1  C10   0.020
 EUN  plan-1  C11   0.020
 EUN  plan-1  C12   0.020
 EUN  plan-1  C14   0.020
 EUN  plan-1  C15   0.020
 EUN  plan-1  C16   0.020
 EUN  plan-1  C19   0.020
 EUN  plan-1  C17   0.020
 EUN  plan-1  C18   0.020
 EUN  plan-1  C09   0.020
 EUN  plan-1  N13   0.020
 EUN  plan-1  H111  0.020
 EUN  plan-1  H121  0.020
 EUN  plan-1  H151  0.020
 EUN  plan-1  H161  0.020
 EUN  plan-1  H171  0.020
 EUN  plan-1  H181  0.020
 EUN  plan-2  C21   0.020
 EUN  plan-2  C20   0.020
 EUN  plan-2  C10   0.020
 EUN  plan-2  C02   0.020
 EUN  plan-2  C04   0.020
 EUN  plan-2  C05   0.020
 EUN  plan-2  C06   0.020
 EUN  plan-2  C07   0.020
 EUN  plan-2  C08   0.020
 EUN  plan-2  C09   0.020
 EUN  plan-2  N03   0.020
 EUN  plan-2  N22   0.020
 EUN  plan-2  O23   0.020
 EUN  plan-2  H071  0.020
 EUN  plan-2  H081  0.020
 EUN  plan-2  H031  0.020
 EUN  plan-2  C01   0.020

