# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 18:00:52 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: N-{4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]phenyl}furan-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cocc5)ccc4C
#
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
 QC0  QC0  N-{4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]phenyl}furan-3-carboxamide  ligand  58  33  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QC0
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
 QC0  C1    C  CH3   0  -0.519   8.8596   1.9900  -1.7358
 QC0  N2    N  NT    0  -0.412   7.8575   1.1869  -1.0735
 QC0  C3    C  CH2   0  -0.280   7.4602   1.7602   0.1936
 QC0  C4    C  CH2   0  -0.317   6.4699   0.8656   0.9161
 QC0  N5    N  NT    0  -0.521   5.3133   0.6002   0.0824
 QC0  C6    C  CH2   0  -0.309   5.6861   0.0873  -1.2295
 QC0  C7    C  CH2   0  -0.284   6.6900   0.9973  -1.9064
 QC0  C8    C  CR6   0   0.400   4.1711   0.0855   0.6786
 QC0  C9    C  CR16  0  -0.341   4.1229  -0.2259   2.0560
 QC0  C10   C  CR16  0  -0.298   2.9775  -0.7032   2.6516
 QC0  C11   C  CR66  0   0.205   1.8154  -0.9164   1.9071
 QC0  N12   N  N     0  -0.450   0.6886  -1.4110   2.5250
 QC0  C13   C  CR16  0   0.122  -0.3445  -1.5929   1.7983
 QC0  N14   N  NR6   0  -0.627  -0.4203  -1.3289   0.4534
 QC0  C15   C  CR6   0   0.268  -1.6584  -1.5667  -0.2227
 QC0  C16   C  CR16  0  -0.323  -2.6713  -0.6377  -0.0403
 QC0  C17   C  CR6   0   0.371  -3.9063  -0.8416  -0.6533
 QC0  N18   N  NH1   0  -0.768  -5.0023   0.0139  -0.5303
 QC0  C19   C  C     0   0.508  -5.1349   1.1283   0.2355
 QC0  O20   O  O     0  -0.459  -4.2352   1.6068   0.9049
 QC0  C21   C  CR5   0  -0.133  -6.4696   1.7507   0.2130
 QC0  C22   C  CR15  0  -0.347  -6.7630   3.0518   0.7336
 QC0  C23   C  CR15  0   0.017  -8.0879   3.2314   0.5582
 QC0  O24   O  O     0  -0.382  -8.6350   2.1384  -0.0237
 QC0  C25   C  CR15  0   0.013  -7.6566   1.2515  -0.2275
 QC0  C26   C  CR16  0  -0.332  -4.0733  -1.9762  -1.4484
 QC0  C27   C  CR16  0  -0.304  -3.0444  -2.8846  -1.6116
 QC0  C28   C  CR6   0   0.086  -1.8060  -2.7115  -0.9991
 QC0  C29   C  CH3   0  -0.740  -0.7037  -3.7121  -1.1673
 QC0  C30   C  CR6   0   0.572   0.6489  -0.8143  -0.2640
 QC0  C32   C  CR66  0  -0.062   1.8530  -0.6172   0.5385
 QC0  C31   C  CR16  0  -0.391   3.0073  -0.1224  -0.0610
 QC0  O31   O  O     0  -0.448   0.5484  -0.5633  -1.4496
 QC0  H11C  H  HCH3  0   0.234   9.7426   2.0862  -1.1025
 QC0  H12C  H  HCH3  0   0.234   9.1639   1.5096  -2.6667
 QC0  H13C  H  HCH3  0   0.194   8.5074   3.0043  -1.9802
 QC0  H31C  H  HCH2  0   0.243   8.3409   1.8779   0.8288
 QC0  H32C  H  HCH2  0   0.195   7.0154   2.7630   0.0669
 QC0  H71C  H  HCH2  0   0.196   6.2043   1.9576  -2.1537
 QC0  H72C  H  HCH2  0   0.243   6.9895   0.5363  -2.8506
 QC0  H41C  H  HCH2  0   0.219   6.9703  -0.0653   1.2217
 QC0  H42C  H  HCH2  0   0.255   6.1570   1.3843   1.8225
 QC0  H61C  H  HCH2  0   0.222   6.1097  -0.9229  -1.1377
 QC0  H62C  H  HCH2  0   0.259   4.8124   0.0165  -1.8718
 QC0  H9    H  HCR6  0   0.281   4.9993  -0.1074   2.6769
 QC0  H10   H  HCR6  0   0.266   2.9747  -0.9342   3.7090
 QC0  H13   H  HCR6  0   0.295  -1.2543  -1.9881   2.2349
 QC0  H16   H  HCR6  0   0.291  -2.4833   0.2283   0.5736
 QC0  H18   H  HNH1  0   0.421  -5.7956  -0.2494  -1.0944
 QC0  H26   H  HCR6  0   0.276  -5.0239  -2.1562  -1.9371
 QC0  H22   H  HCR5  0   0.271  -6.0687   3.7509   1.1695
 QC0  H25   H  HCR5  0   0.300  -7.9467   0.3121  -0.6722
 QC0  H23   H  HCR5  0   0.294  -8.7579   4.0437   0.7864
 QC0  H27   H  HCR6  0   0.262  -3.2139  -3.7596  -2.2265
 QC0  H291  H  HCH3  0   0.249  -0.2858  -4.0239  -0.2092
 QC0  H292  H  HCH3  0   0.258  -1.0673  -4.6034  -1.6758
 QC0  H293  H  HCH3  0   0.255   0.1171  -3.3080  -1.7624
 QC0  H31   H  HCR6  0   0.271   2.9714   0.1111  -1.1162

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
 QC0  C1   N2    single    1.445  0.020  1.445
 QC0  N2   C3    single    1.446  0.020  1.446
 QC0  N2   C7    single    1.447  0.020  1.447
 QC0  C3   C4    single    1.518  0.020  1.518
 QC0  C4   N5    single    1.450  0.020  1.450
 QC0  N5   C6    single    1.457  0.020  1.457
 QC0  N5   C8    single    1.387  0.020  1.387
 QC0  C6   C7    single    1.515  0.020  1.515
 QC0  C8   C9    aromatic  1.413  0.020  1.413
 QC0  C8   C31   aromatic  1.394  0.020  1.394
 QC0  C9   C10   aromatic  1.376  0.020  1.376
 QC0  C10  C11   aromatic  1.396  0.020  1.396
 QC0  C11  N12   single    1.377  0.020  1.377
 QC0  C11  C32   aromatic  1.401  0.020  1.401
 QC0  N12  C13   double    1.276  0.020  1.276
 QC0  C13  N14   single    1.373  0.020  1.373
 QC0  N14  C15   single    1.431  0.020  1.431
 QC0  N14  C30   single    1.387  0.020  1.387
 QC0  C15  C16   aromatic  1.386  0.020  1.386
 QC0  C15  C28   aromatic  1.391  0.020  1.391
 QC0  C16  C17   aromatic  1.394  0.020  1.394
 QC0  C17  N18   single    1.396  0.020  1.396
 QC0  C17  C26   aromatic  1.395  0.020  1.395
 QC0  N18  C19   single    1.359  0.020  1.359
 QC0  C19  O20   double    1.219  0.020  1.219
 QC0  C19  C21   single    1.473  0.020  1.473
 QC0  C21  C22   aromatic  1.432  0.020  1.432
 QC0  C21  C25   aromatic  1.361  0.020  1.361
 QC0  C22  C23   aromatic  1.348  0.020  1.348
 QC0  C23  O24   aromatic  1.354  0.020  1.354
 QC0  O24  C25   aromatic  1.336  0.020  1.336
 QC0  C26  C27   aromatic  1.382  0.020  1.382
 QC0  C27  C28   aromatic  1.392  0.020  1.392
 QC0  C28  C29   single    1.498  0.020  1.498
 QC0  C30  O31   double    1.216  0.020  1.216
 QC0  C30  C32   single    1.460  0.020  1.460
 QC0  C31  C32   aromatic  1.392  0.020  1.392
 QC0  C1   H11C  single    0.970  0.020  1.090
 QC0  C1   H12C  single    0.970  0.020  1.090
 QC0  C1   H13C  single    0.970  0.020  1.090
 QC0  C3   H31C  single    0.970  0.020  1.090
 QC0  C3   H32C  single    0.970  0.020  1.090
 QC0  C7   H71C  single    0.970  0.020  1.090
 QC0  C7   H72C  single    0.970  0.020  1.090
 QC0  C4   H41C  single    0.970  0.020  1.090
 QC0  C4   H42C  single    0.970  0.020  1.090
 QC0  C6   H61C  single    0.970  0.020  1.090
 QC0  C6   H62C  single    0.970  0.020  1.090
 QC0  C9   H9    single    0.930  0.020  1.080
 QC0  C31  H31   single    0.930  0.020  1.080
 QC0  C10  H10   single    0.930  0.020  1.080
 QC0  C13  H13   single    0.930  0.020  1.080
 QC0  C16  H16   single    0.930  0.020  1.080
 QC0  N18  H18   single    0.860  0.020  1.020
 QC0  C26  H26   single    0.930  0.020  1.080
 QC0  C22  H22   single    0.930  0.020  1.080
 QC0  C25  H25   single    0.930  0.020  1.080
 QC0  C23  H23   single    0.930  0.020  1.080
 QC0  C27  H27   single    0.930  0.020  1.080
 QC0  C29  H291  single    0.970  0.020  1.090
 QC0  C29  H292  single    0.970  0.020  1.090
 QC0  C29  H293  single    0.970  0.020  1.090

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
 QC0  H13C  C1   H12C  107.79  3.000
 QC0  H13C  C1   H11C  107.85  3.000
 QC0  H12C  C1   H11C  107.96  3.000
 QC0  H13C  C1   N2    113.07  3.000
 QC0  H12C  C1   N2    109.87  3.000
 QC0  H11C  C1   N2    110.13  3.000
 QC0  C7    N2   C3    109.55  3.000
 QC0  C7    N2   C1    111.63  3.000
 QC0  C3    N2   C1    111.83  3.000
 QC0  H32C  C3   H31C  107.07  3.000
 QC0  H32C  C3   C4    109.10  3.000
 QC0  H31C  C3   C4    108.23  3.000
 QC0  H32C  C3   N2    111.72  3.000
 QC0  H31C  C3   N2    109.31  3.000
 QC0  C4    C3   N2    111.27  3.000
 QC0  H42C  C4   H41C  107.59  3.000
 QC0  H42C  C4   N5    109.64  3.000
 QC0  H41C  C4   N5    111.57  3.000
 QC0  H42C  C4   C3    107.61  3.000
 QC0  H41C  C4   C3    109.52  3.000
 QC0  N5    C4   C3    110.77  3.000
 QC0  C8    N5   C6    117.83  3.000
 QC0  C8    N5   C4    118.52  3.000
 QC0  C6    N5   C4    112.21  3.000
 QC0  H62C  C6   H61C  107.41  3.000
 QC0  H62C  C6   C7    107.93  3.000
 QC0  H61C  C6   C7    109.51  3.000
 QC0  H62C  C6   N5    110.46  3.000
 QC0  H61C  C6   N5    110.30  3.000
 QC0  C7    C6   N5    111.13  3.000
 QC0  H72C  C7   H71C  107.09  3.000
 QC0  H72C  C7   C6    108.33  3.000
 QC0  H71C  C7   C6    109.33  3.000
 QC0  H72C  C7   N2    109.37  3.000
 QC0  H71C  C7   N2    111.71  3.000
 QC0  C6    C7   N2    110.87  3.000
 QC0  C31   C8   C9    117.11  3.000
 QC0  C31   C8   N5    120.97  3.000
 QC0  C9    C8   N5    121.91  3.000
 QC0  H9    C9   C10   117.66  3.000
 QC0  H9    C9   C8    120.56  3.000
 QC0  C10   C9   C8    121.78  3.000
 QC0  H10   C10  C11   119.09  3.000
 QC0  H10   C10  C9    119.93  3.000
 QC0  C11   C10  C9    120.98  3.000
 QC0  C32   C11  N12   122.47  3.000
 QC0  C32   C11  C10   117.76  3.000
 QC0  N12   C11  C10   119.77  3.000
 QC0  C13   N12  C11   117.27  3.000
 QC0  H13   C13  N14   114.74  3.000
 QC0  H13   C13  N12   120.15  3.000
 QC0  N14   C13  N12   125.11  3.000
 QC0  C30   N14  C15   118.98  3.000
 QC0  C30   N14  C13   122.39  3.000
 QC0  C15   N14  C13   118.61  3.000
 QC0  C28   C15  C16   123.18  3.000
 QC0  C28   C15  N14   119.50  3.000
 QC0  C16   C15  N14   117.31  3.000
 QC0  H16   C16  C17   121.51  3.000
 QC0  H16   C16  C15   119.06  3.000
 QC0  C17   C16  C15   119.43  3.000
 QC0  C26   C17  N18   117.03  3.000
 QC0  C26   C17  C16   118.40  3.000
 QC0  N18   C17  C16   124.56  3.000
 QC0  H18   N18  C19   116.92  3.000
 QC0  H18   N18  C17   114.11  3.000
 QC0  C19   N18  C17   128.98  3.000
 QC0  C21   C19  O20   120.75  3.000
 QC0  C21   C19  N18   115.24  3.000
 QC0  O20   C19  N18   124.01  3.000
 QC0  C25   C21  C22   105.80  3.000
 QC0  C25   C21  C19   129.82  3.000
 QC0  C22   C21  C19   124.34  3.000
 QC0  H22   C22  C23   126.83  3.000
 QC0  H22   C22  C21   127.21  3.000
 QC0  C23   C22  C21   105.97  3.000
 QC0  H23   C23  O24   116.64  3.000
 QC0  H23   C23  C22   133.15  3.000
 QC0  O24   C23  C22   110.21  3.000
 QC0  C25   O24  C23   107.79  3.000
 QC0  H25   C25  O24   116.35  3.000
 QC0  H25   C25  C21   133.41  3.000
 QC0  O24   C25  C21   110.23  3.000
 QC0  H26   C26  C27   119.37  3.000
 QC0  H26   C26  C17   119.80  3.000
 QC0  C27   C26  C17   120.83  3.000
 QC0  H27   C27  C28   119.31  3.000
 QC0  H27   C27  C26   118.78  3.000
 QC0  C28   C27  C26   121.90  3.000
 QC0  C29   C28  C27   121.46  3.000
 QC0  C29   C28  C15   122.29  3.000
 QC0  C27   C28  C15   116.25  3.000
 QC0  H293  C29  H292  107.44  3.000
 QC0  H293  C29  H291  107.26  3.000
 QC0  H292  C29  H291  107.71  3.000
 QC0  H293  C29  C28   111.55  3.000
 QC0  H292  C29  C28   110.70  3.000
 QC0  H291  C29  C28   111.97  3.000
 QC0  O31   C30  C32   125.17  3.000
 QC0  C32   C30  N14   113.68  3.000
 QC0  O31   C30  N14   121.15  3.000
 QC0  C31   C32  C30   119.68  3.000
 QC0  C31   C32  C11   121.26  3.000
 QC0  C30   C32  C11   119.06  3.000
 QC0  H31   C31  C32   118.01  3.000
 QC0  H31   C31  C8    120.87  3.000
 QC0  C32   C31  C8    121.12  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
 QC0  CONST_01  C11   C10  C9   C8      0.00   0.0  0
 QC0  CONST_02  C11   C32  C31  C8      0.00   0.0  0
 QC0  CONST_03  C32   C31  C8   C9      0.00   0.0  0
 QC0  CONST_04  C32   C11  C10  C9      0.00   0.0  0
 QC0  CONST_05  C31   C8   C9   C10     0.00   0.0  0
 QC0  CONST_06  C31   C32  C11  C10     0.00   0.0  0
 QC0  CONST_07  C26   C17  C16  C15     0.00   0.0  0
 QC0  CONST_08  C26   C27  C28  C15     0.00   0.0  0
 QC0  CONST_09  C27   C28  C15  C16     0.00   0.0  0
 QC0  CONST_10  C27   C26  C17  C16     0.00   0.0  0
 QC0  CONST_11  C28   C15  C16  C17     0.00   0.0  0
 QC0  CONST_12  C28   C27  C26  C17     0.00   0.0  0
 QC0  CONST_13  O24   C23  C22  C21     0.00   0.0  0
 QC0  CONST_14  C23   O24  C25  C21     0.00   0.0  0
 QC0  CONST_15  O24   C25  C21  C22     0.00   0.0  0
 QC0  CONST_16  C25   O24  C23  C22     0.00   0.0  0
 QC0  CONST_17  C25   C21  C22  C23     0.00   0.0  0
 QC0  CONST_18  C10   C9   C8   N5    180.00   0.0  0
 QC0  CONST_19  C32   C31  C8   N5    180.00   0.0  0
 QC0  CONST_20  C17   C16  C15  N14   180.00   0.0  0
 QC0  CONST_21  C27   C28  C15  N14   180.00   0.0  0
 QC0  CONST_22  N14   C13  N12  C11     0.00   0.0  0
 QC0  CONST_23  C15   N14  C13  N12   180.00   0.0  0
 QC0  CONST_24  C30   N14  C13  N12     0.00   0.0  0
 QC0  CONST_25  C32   C30  N14  C13     0.00   0.0  0
 QC0  CONST_26  C32   C30  N14  C15   180.00   0.0  0
 QC0  CONST_27  C29   C28  C15  N14     0.00   0.0  0
 QC0  CONST_28  N18   C17  C16  C15   180.00   0.0  0
 QC0  CONST_29  C29   C28  C15  C16   180.00   0.0  0
 QC0  CONST_30  C27   C26  C17  N18   180.00   0.0  0
 QC0  CONST_31  C23   C22  C21  C19   180.00   0.0  0
 QC0  CONST_32  O24   C25  C21  C19   180.00   0.0  0
 QC0  CONST_33  C29   C28  C27  C26   180.00   0.0  0
 QC0  CONST_34  O31   C30  N14  C13   180.00   0.0  0
 QC0  CONST_35  O31   C30  N14  C15     0.00   0.0  0
 QC0  CONST_36  H9    C9   C8   N5      0.00   0.0  0
 QC0  CONST_37  H31   C31  C8   N5      0.00   0.0  0
 QC0  CONST_38  H10   C10  C9   C8    180.00   0.0  0
 QC0  CONST_39  H16   C16  C15  N14     0.00   0.0  0
 QC0  CONST_40  H27   C27  C28  C15   180.00   0.0  0
 QC0  CONST_41  H26   C26  C17  C16   180.00   0.0  0
 QC0  CONST_42  H23   C23  C22  C21   180.00   0.0  0
 QC0  CONST_43  H25   C25  C21  C22   180.00   0.0  0
 QC0  CONST_44  H22   C22  C23  O24   180.00   0.0  0
 QC0  CONST_45  H13   C13  N12  C11   180.00   0.0  0
 QC0  CONST_46  C21   C19  N18  C17   180.00   0.0  0
 QC0  CONST_47  C19   N18  C17  C16     0.00   0.0  0
 QC0  CONST_48  C26   C17  N18  C19   180.00   0.0  0
 QC0  CONST_49  H18   N18  C17  C16   180.00   0.0  0
 QC0  CONST_50  O20   C19  N18  C17     0.00   0.0  0
 QC0  Var_01    N5    C4   C3   N2    -56.12  30.0  1
 QC0  Var_02    N5    C6   C7   N2     56.06  30.0  1
 QC0  Var_03    C6    C7   N2   C3    -58.90  30.0  1
 QC0  Var_04    C6    N5   C4   C3     52.90  30.0  1
 QC0  Var_05    C7    N2   C3   C4     59.09  30.0  1
 QC0  Var_06    C7    C6   N5   C4    -53.15  30.0  1
 QC0  Var_07    C9    C8   N5   C4     -2.17  30.0  2
 QC0  Var_08    C16   C15  N14  C13    76.71  30.0  2
 QC0  Var_09    C22   C21  C19  N18  -167.72  30.0  2
 QC0  Var_10    H11C  C1   N2   C3     58.98  30.0  3
 QC0  Var_11    H291  C29  C28  C15    50.80  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
 QC0  plan-1  C19  0.020
 QC0  plan-1  C21  0.020
 QC0  plan-1  C22  0.020
 QC0  plan-1  C23  0.020
 QC0  plan-1  O24  0.020
 QC0  plan-1  C25  0.020
 QC0  plan-1  H22  0.020
 QC0  plan-1  H25  0.020
 QC0  plan-1  H23  0.020
 QC0  plan-2  N14  0.020
 QC0  plan-2  C15  0.020
 QC0  plan-2  C16  0.020
 QC0  plan-2  C17  0.020
 QC0  plan-2  N18  0.020
 QC0  plan-2  C26  0.020
 QC0  plan-2  C27  0.020
 QC0  plan-2  C28  0.020
 QC0  plan-2  C29  0.020
 QC0  plan-2  H16  0.020
 QC0  plan-2  H26  0.020
 QC0  plan-2  H27  0.020
 QC0  plan-3  N5   0.020
 QC0  plan-3  C8   0.020
 QC0  plan-3  C9   0.020
 QC0  plan-3  C10  0.020
 QC0  plan-3  C11  0.020
 QC0  plan-3  N12  0.020
 QC0  plan-3  C13  0.020
 QC0  plan-3  N14  0.020
 QC0  plan-3  C15  0.020
 QC0  plan-3  C30  0.020
 QC0  plan-3  C32  0.020
 QC0  plan-3  C31  0.020
 QC0  plan-3  O31  0.020
 QC0  plan-3  H9   0.020
 QC0  plan-3  H10  0.020
 QC0  plan-3  H13  0.020
 QC0  plan-3  H31  0.020
 QC0  plan-4  C17  0.020
 QC0  plan-4  N18  0.020
 QC0  plan-4  C19  0.020
 QC0  plan-4  O20  0.020
 QC0  plan-4  C21  0.020
 QC0  plan-4  H18  0.020

