# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 23:42:23 2022
#   Inital geometry file: a 118 line input string
#   Ligand name: [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl](furan-2-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4occc4
#
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
 XRA  XRA  '[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl](furan-2-yl)methanone'  ligand  49  28  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XRA
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
 XRA  N1    N  N     0  -0.546  -1.0627  -0.2985   0.0564
 XRA  O1    O  O2    0  -0.455  -5.3177  -2.4690  -0.1626
 XRA  C2    C  CR66  0   0.264  -2.4099  -0.2186  -0.0157
 XRA  N2    N  N     0  -0.526  -0.9519   2.0704   0.0417
 XRA  O2    O  O2    0  -0.465  -6.5580  -0.2384  -0.3070
 XRA  C3    C  CR66  0  -0.047  -3.0952   1.0041  -0.0772
 XRA  N3    N  NH2   0  -0.829  -2.7868   3.4034  -0.0928
 XRA  O3    O  O     0  -0.483   5.3460   1.6748  -0.7076
 XRA  C4    C  CR6   0   0.470  -2.2633   2.1685  -0.0332
 XRA  N4    N  NT    0  -0.517   0.9577   0.7927   0.1709
 XRA  O4    O  O     0  -0.406   5.7263  -1.4757   0.7578
 XRA  N5    N  NT    0  -0.464   3.7606   0.6512   0.5477
 XRA  C6    C  CR6   0   0.624  -0.4056   0.8416   0.0782
 XRA  C7    C  CR16  0  -0.481  -3.1600  -1.4168  -0.0363
 XRA  C8    C  CR6   0   0.336  -4.5283  -1.3902  -0.1305
 XRA  C9    C  CR6   0   0.320  -5.2190  -0.1412  -0.2089
 XRA  C10   C  CR16  0  -0.454  -4.5039   1.0249  -0.1837
 XRA  C12   C  CH3   0  -0.439  -4.7096  -3.7452  -0.0946
 XRA  C14   C  CH3   0  -0.441  -7.2965   0.9571  -0.4453
 XRA  C17   C  CH2   0  -0.289   1.7746   1.9681  -0.0532
 XRA  C18   C  CH2   0  -0.324   3.0384   1.8887   0.7863
 XRA  C20   C  CH2   0  -0.330   2.9330  -0.5161   0.8055
 XRA  C21   C  CH2   0  -0.284   1.6567  -0.4592  -0.0222
 XRA  C22   C  C     0   0.499   4.9138   0.6698  -0.1558
 XRA  C23   C  CR5   0   0.213   5.7290  -0.5590  -0.2364
 XRA  C25   C  CR15  0   0.013   6.6203  -2.4262   0.4359
 XRA  C26   C  CR15  0  -0.336   7.2061  -2.1417  -0.7530
 XRA  C27   C  CR15  0  -0.318   6.6318  -0.9156  -1.1875
 XRA  HN3   H  HNH2  0   0.398  -2.1783   4.1877   0.0715
 XRA  HN3A  H  HNH2  0   0.411  -3.7676   3.5658   0.0457
 XRA  H7    H  HCR6  0   0.278  -2.6132  -2.3484   0.0208
 XRA  H10   H  HCR6  0   0.274  -5.0287   1.9684  -0.2538
 XRA  H12   H  HCH3  0   0.264  -5.5142  -4.4732  -0.1521
 XRA  H12A  H  HCH3  0   0.232  -4.0207  -3.9096  -0.9265
 XRA  H12B  H  HCH3  0   0.233  -4.1687  -3.8849   0.8446
 XRA  H14   H  HCH3  0   0.228  -7.0139   1.5070  -1.3474
 XRA  H14A  H  HCH3  0   0.262  -8.3419   0.6693  -0.5215
 XRA  H14B  H  HCH3  0   0.228  -7.1744   1.6165   0.4186
 XRA  H17   H  HCH2  0   0.228   2.0430   2.0594  -1.1141
 XRA  H17A  H  HCH2  0   0.271   1.2181   2.8589   0.2228
 XRA  H18   H  HCH2  0   0.254   2.7719   1.9224   1.8467
 XRA  H18A  H  HCH2  0   0.271   3.6786   2.7405   0.5749
 XRA  H20   H  HCH2  0   0.280   3.4499  -1.4376   0.5616
 XRA  H20A  H  HCH2  0   0.250   2.6856  -0.5458   1.8698
 XRA  H21   H  HCH2  0   0.272   1.0120  -1.2833   0.2698
 XRA  H21A  H  HCH2  0   0.226   1.9101  -0.5986  -1.0821
 XRA  H25   H  HCR5  0   0.288   6.7410  -3.2333   1.1400
 XRA  H26   H  HCR5  0   0.273   7.9574  -2.7288  -1.2545
 XRA  H27   H  HCR5  0   0.272   6.8562  -0.3742  -2.0919

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
 XRA  N1   C2    aromatic  1.351  0.020  1.351
 XRA  N1   C6    aromatic  1.316  0.020  1.316
 XRA  O1   C8    single    1.337  0.020  1.337
 XRA  O1   C12   single    1.415  0.020  1.415
 XRA  C2   C3    aromatic  1.403  0.020  1.403
 XRA  C2   C7    aromatic  1.414  0.020  1.414
 XRA  N2   C4    aromatic  1.317  0.020  1.317
 XRA  N2   C6    aromatic  1.345  0.020  1.345
 XRA  O2   C9    single    1.346  0.020  1.346
 XRA  O2   C14   single    1.412  0.020  1.412
 XRA  C3   C4    aromatic  1.432  0.020  1.432
 XRA  C3   C10   aromatic  1.413  0.020  1.413
 XRA  N3   C4    single    1.343  0.020  1.343
 XRA  O3   C22   double    1.225  0.020  1.225
 XRA  N4   C6    single    1.367  0.020  1.367
 XRA  N4   C17   single    1.449  0.020  1.449
 XRA  N4   C21   single    1.447  0.020  1.447
 XRA  O4   C23   aromatic  1.352  0.020  1.352
 XRA  O4   C25   aromatic  1.344  0.020  1.344
 XRA  N5   C18   single    1.453  0.020  1.453
 XRA  N5   C20   single    1.454  0.020  1.454
 XRA  N5   C22   single    1.351  0.020  1.351
 XRA  C7   C8    aromatic  1.372  0.020  1.372
 XRA  C8   C9    aromatic  1.429  0.020  1.429
 XRA  C9   C10   aromatic  1.368  0.020  1.368
 XRA  C17  C18   single    1.519  0.020  1.519
 XRA  C20  C21   single    1.522  0.020  1.522
 XRA  C22  C23   single    1.477  0.020  1.477
 XRA  C23  C27   aromatic  1.359  0.020  1.359
 XRA  C25  C26   aromatic  1.355  0.020  1.355
 XRA  C26  C27   aromatic  1.422  0.020  1.422
 XRA  N3   HN3   single    0.890  0.020  1.040
 XRA  N3   HN3A  single    0.890  0.020  1.040
 XRA  C7   H7    single    0.930  0.020  1.080
 XRA  C10  H10   single    0.930  0.020  1.080
 XRA  C12  H12   single    0.970  0.020  1.090
 XRA  C12  H12A  single    0.970  0.020  1.090
 XRA  C12  H12B  single    0.970  0.020  1.090
 XRA  C14  H14   single    0.970  0.020  1.090
 XRA  C14  H14A  single    0.970  0.020  1.090
 XRA  C14  H14B  single    0.970  0.020  1.090
 XRA  C17  H17   single    0.970  0.020  1.090
 XRA  C17  H17A  single    0.970  0.020  1.090
 XRA  C18  H18   single    0.970  0.020  1.090
 XRA  C18  H18A  single    0.970  0.020  1.090
 XRA  C20  H20   single    0.970  0.020  1.090
 XRA  C20  H20A  single    0.970  0.020  1.090
 XRA  C21  H21   single    0.970  0.020  1.090
 XRA  C21  H21A  single    0.970  0.020  1.090
 XRA  C25  H25   single    0.930  0.020  1.080
 XRA  C26  H26   single    0.930  0.020  1.080
 XRA  C27  H27   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
 XRA  C6    N1   C2    116.57  3.000
 XRA  C12   O1   C8    118.21  3.000
 XRA  C7    C2   C3    118.61  3.000
 XRA  C7    C2   N1    118.65  3.000
 XRA  C3    C2   N1    122.74  3.000
 XRA  C6    N2   C4    118.29  3.000
 XRA  C14   O2   C9    117.79  3.000
 XRA  C10   C3   C4    124.72  3.000
 XRA  C10   C3   C2    120.21  3.000
 XRA  C4    C3   C2    115.06  3.000
 XRA  HN3A  N3   HN3   116.25  3.000
 XRA  HN3A  N3   C4    121.58  3.000
 XRA  HN3   N3   C4    118.29  3.000
 XRA  N3    C4   C3    121.35  3.000
 XRA  N3    C4   N2    117.34  3.000
 XRA  C3    C4   N2    121.31  3.000
 XRA  C21   N4   C17   114.14  3.000
 XRA  C21   N4   C6    120.24  3.000
 XRA  C17   N4   C6    121.51  3.000
 XRA  C25   O4   C23   107.58  3.000
 XRA  C22   N5   C20   126.11  3.000
 XRA  C22   N5   C18   119.88  3.000
 XRA  C20   N5   C18   111.83  3.000
 XRA  N4    C6   N2    116.07  3.000
 XRA  N4    C6   N1    117.90  3.000
 XRA  N2    C6   N1    126.02  3.000
 XRA  H7    C7   C8    121.63  3.000
 XRA  H7    C7   C2    117.45  3.000
 XRA  C8    C7   C2    120.91  3.000
 XRA  C9    C8   C7    120.18  3.000
 XRA  C9    C8   O1    114.73  3.000
 XRA  C7    C8   O1    125.09  3.000
 XRA  C10   C9   C8    119.41  3.000
 XRA  C10   C9   O2    125.65  3.000
 XRA  C8    C9   O2    114.94  3.000
 XRA  H10   C10  C9    119.24  3.000
 XRA  H10   C10  C3    120.10  3.000
 XRA  C9    C10  C3    120.66  3.000
 XRA  H12B  C12  H12A  108.85  3.000
 XRA  H12B  C12  H12   109.05  3.000
 XRA  H12A  C12  H12   109.01  3.000
 XRA  H12B  C12  O1    111.67  3.000
 XRA  H12A  C12  O1    111.71  3.000
 XRA  H12   C12  O1    106.47  3.000
 XRA  H14B  C14  H14A  108.81  3.000
 XRA  H14B  C14  H14   108.64  3.000
 XRA  H14A  C14  H14   108.90  3.000
 XRA  H14B  C14  O2    112.00  3.000
 XRA  H14A  C14  O2    106.60  3.000
 XRA  H14   C14  O2    111.80  3.000
 XRA  H17A  C17  H17   107.61  3.000
 XRA  H17A  C17  C18   109.19  3.000
 XRA  H17   C17  C18   109.57  3.000
 XRA  H17A  C17  N4    109.71  3.000
 XRA  H17   C17  N4    110.77  3.000
 XRA  C18   C17  N4    109.95  3.000
 XRA  H18A  C18  H18   107.94  3.000
 XRA  H18A  C18  C17   109.98  3.000
 XRA  H18   C18  C17   109.35  3.000
 XRA  H18A  C18  N5    110.06  3.000
 XRA  H18   C18  N5    107.86  3.000
 XRA  C17   C18  N5    111.55  3.000
 XRA  H20A  C20  H20   107.69  3.000
 XRA  H20A  C20  C21   109.92  3.000
 XRA  H20   C20  C21   108.01  3.000
 XRA  H20A  C20  N5    108.86  3.000
 XRA  H20   C20  N5    111.78  3.000
 XRA  C21   C20  N5    110.54  3.000
 XRA  H21A  C21  H21   107.46  3.000
 XRA  H21A  C21  C20   109.05  3.000
 XRA  H21   C21  C20   108.85  3.000
 XRA  H21A  C21  N4    110.49  3.000
 XRA  H21   C21  N4    109.50  3.000
 XRA  C20   C21  N4    111.40  3.000
 XRA  C23   C22  N5    119.22  3.000
 XRA  C23   C22  O3    117.59  3.000
 XRA  N5    C22  O3    123.16  3.000
 XRA  C27   C23  C22   128.55  3.000
 XRA  C27   C23  O4    109.75  3.000
 XRA  C22   C23  O4    121.52  3.000
 XRA  H25   C25  C26   132.97  3.000
 XRA  H25   C25  O4    116.59  3.000
 XRA  C26   C25  O4    110.43  3.000
 XRA  H26   C26  C27   127.54  3.000
 XRA  H26   C26  C25   126.54  3.000
 XRA  C27   C26  C25   105.93  3.000
 XRA  H27   C27  C26   127.26  3.000
 XRA  H27   C27  C23   126.43  3.000
 XRA  C26   C27  C23   106.30  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
 XRA  CONST_01  C4    C3   C2   N1      0.00   0.0  0
 XRA  CONST_02  C10   C3   C2   N1    180.00   0.0  0
 XRA  CONST_03  C8    C7   C2   N1    180.00   0.0  0
 XRA  CONST_04  C4    N2   C6   N1      0.00   0.0  0
 XRA  CONST_05  N2    C6   N1   C2      0.00   0.0  0
 XRA  CONST_06  N2    C4   C3   C2      0.00   0.0  0
 XRA  CONST_07  C9    C10  C3   C2      0.00   0.0  0
 XRA  CONST_08  C9    C8   C7   C2      0.00   0.0  0
 XRA  CONST_09  C10   C3   C4   N2    180.00   0.0  0
 XRA  CONST_10  C6    N1   C2   C3      0.00   0.0  0
 XRA  CONST_11  C8    C7   C2   C3      0.00   0.0  0
 XRA  CONST_12  C6    N2   C4   C3      0.00   0.0  0
 XRA  CONST_13  C8    C9   C10  C3      0.00   0.0  0
 XRA  CONST_14  C7    C2   C3   C4    180.00   0.0  0
 XRA  CONST_15  C9    C10  C3   C4    180.00   0.0  0
 XRA  CONST_16  C26   C27  C23  O4      0.00   0.0  0
 XRA  CONST_17  C27   C26  C25  O4      0.00   0.0  0
 XRA  CONST_18  C7    C2   N1   C6    180.00   0.0  0
 XRA  CONST_19  C10   C3   C2   C7      0.00   0.0  0
 XRA  CONST_20  C10   C9   C8   C7      0.00   0.0  0
 XRA  CONST_21  C26   C25  O4   C23     0.00   0.0  0
 XRA  CONST_22  C25   C26  C27  C23     0.00   0.0  0
 XRA  CONST_23  C27   C23  O4   C25     0.00   0.0  0
 XRA  CONST_24  N4    C6   N1   C2    180.00   0.0  0
 XRA  CONST_25  N4    C6   N2   C4    180.00   0.0  0
 XRA  CONST_26  C2    C7   C8   O1    180.00   0.0  0
 XRA  CONST_27  C10   C9   C8   O1    180.00   0.0  0
 XRA  CONST_28  N3    C4   C3   C2    180.00   0.0  0
 XRA  CONST_29  C7    C8   C9   O2    180.00   0.0  0
 XRA  CONST_30  C3    C10  C9   O2    180.00   0.0  0
 XRA  CONST_31  C6    N2   C4   N3    180.00   0.0  0
 XRA  CONST_32  C10   C3   C4   N3      0.00   0.0  0
 XRA  CONST_33  C25   O4   C23  C22   180.00   0.0  0
 XRA  CONST_34  C26   C27  C23  C22   180.00   0.0  0
 XRA  CONST_35  C23   C22  N5   C18   180.00   0.0  0
 XRA  CONST_37  H7    C7   C2   N1      0.00   0.0  0
 XRA  CONST_38  H10   C10  C3   C2    180.00   0.0  0
 XRA  CONST_39  H27   C27  C23  O4    180.00   0.0  0
 XRA  CONST_40  H26   C26  C25  O4    180.00   0.0  0
 XRA  CONST_41  H25   C25  O4   C23   180.00   0.0  0
 XRA  CONST_42  C18   N5   C22  O3      0.00   0.0  0
 XRA  CONST_44  HN3   N3   C4   N2      0.00   0.0  0
 XRA  CONST_45  HN3A  N3   C4   N2    180.00   0.0  0
 XRA  Var_01    C17   N4   C6   N1    168.07  30.0  2
 XRA  Var_02    N5    C18  C17  N4     54.25  30.0  1
 XRA  Var_03    N5    C20  C21  N4    -53.06  30.0  1
 XRA  Var_04    C18   C17  N4   C6    149.49  30.0  1
 XRA  Var_05    C20   C21  N4   C6   -149.13  30.0  1
 XRA  Var_06    C20   N5   C18  C17   -57.01  30.0  1
 XRA  Var_07    C21   C20  N5   C18    55.70  30.0  1
 XRA  Var_08    N5    C22  C23  O4    -29.25  30.0  2
 XRA  Var_09    H12   C12  O1   C8   -179.06  30.0  3
 XRA  Var_10    H14   C14  O2   C9     60.34  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
 XRA  plan-1  O4    0.020
 XRA  plan-1  C22   0.020
 XRA  plan-1  C23   0.020
 XRA  plan-1  C25   0.020
 XRA  plan-1  C26   0.020
 XRA  plan-1  C27   0.020
 XRA  plan-1  H25   0.020
 XRA  plan-1  H26   0.020
 XRA  plan-1  H27   0.020
 XRA  plan-2  N1    0.020
 XRA  plan-2  O1    0.020
 XRA  plan-2  C2    0.020
 XRA  plan-2  N2    0.020
 XRA  plan-2  O2    0.020
 XRA  plan-2  C3    0.020
 XRA  plan-2  N3    0.020
 XRA  plan-2  C4    0.020
 XRA  plan-2  N4    0.020
 XRA  plan-2  C6    0.020
 XRA  plan-2  C7    0.020
 XRA  plan-2  C8    0.020
 XRA  plan-2  C9    0.020
 XRA  plan-2  C10   0.020
 XRA  plan-2  H7    0.020
 XRA  plan-2  H10   0.020
 XRA  plan-3  N3    0.020
 XRA  plan-3  C4    0.020
 XRA  plan-3  HN3   0.020
 XRA  plan-3  HN3A  0.020
 XRA  plan-4  O3    0.020
 XRA  plan-4  N5    0.020
 XRA  plan-4  C18   0.020
 XRA  plan-4  C20   0.020
 XRA  plan-4  C22   0.020
 XRA  plan-4  C23   0.020

