# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 07:15:57 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: [2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCc1ccccc1c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2
#
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
 B5Q  B5Q  '[2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone'  ligand  54  31  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B5Q
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
 B5Q  C1   C  CR66  0   0.037   0.6602  -1.5306   1.4538
 B5Q  C2   C  C     0   0.498  -1.4412  -0.1284   1.6553
 B5Q  O4   O  O     0  -0.479  -1.2726   0.6601   2.5739
 B5Q  C7   C  CR16  0  -0.358   1.4645  -0.4303   1.1042
 B5Q  C9   C  CR16  0  -0.306   2.5993  -2.9759   1.3216
 B5Q  C11  C  CR6   0   0.027   2.8040  -0.5937   0.8514
 B5Q  C12  C  CR16  0  -0.276   3.3594  -1.8912   0.9787
 B5Q  C13  C  CR6   0   0.531  -0.8208  -3.6965   2.0736
 B5Q  C15  C  CR6   0   0.044   3.6722   0.5491   0.4847
 B5Q  C16  C  CH2   0  -0.288  -2.9112   1.3808   0.4406
 B5Q  C19  C  CR56  0   0.051  -3.4552   1.2769  -0.9492
 B5Q  C20  C  CR16  0  -0.311  -4.1638   2.2237  -1.6705
 B5Q  C21  C  CR16  0  -0.254  -4.5671   1.9115  -2.9631
 B5Q  C22  C  CR16  0  -0.255  -4.2657   0.6716  -3.5196
 B5Q  C24  C  CR16  0  -0.286   4.7845   0.8199   1.2864
 B5Q  C27  C  CR16  0  -0.274   4.2731   2.4300  -0.8911
 B5Q  C31  C  CH3   0  -0.530   0.0773   1.8317  -2.2378
 B5Q  N3   N  NR5   0  -0.490  -2.2149   0.1059   0.5967
 B5Q  C5   C  CR6   0   0.166  -0.7350  -1.4596   1.6864
 B5Q  C6   C  CR66  0   0.265   1.2154  -2.8255   1.5618
 B5Q  N8   N  N     0  -0.446  -1.4611  -2.4949   1.9776
 B5Q  N10  N  N     0  -0.493   0.4634  -3.8972   1.8776
 B5Q  N14  N  NH2   0  -0.823  -1.6009  -4.7333   2.4178
 B5Q  C17  C  CH2   0  -0.287  -2.3922  -0.8041  -0.5361
 B5Q  C18  C  CR56  0   0.053  -3.1566   0.0430  -1.5037
 B5Q  C23  C  CR16  0  -0.309  -3.5569  -0.2753  -2.7908
 B5Q  C25  C  CR16  0  -0.254   5.6240   1.8859   1.0130
 B5Q  C26  C  CR16  0  -0.253   5.3629   2.7014  -0.0812
 B5Q  C28  C  CR6   0   0.065   3.4224   1.3552  -0.6340
 B5Q  C29  C  CH2   0  -0.363   2.2811   1.1109  -1.5860
 B5Q  N30  N  NH1   0  -0.583   1.2535   2.1288  -1.4473
 B5Q  H1   H  HCR6  0   0.249   1.0253   0.5585   1.0522
 B5Q  H2   H  HCR6  0   0.264   3.0405  -3.9609   1.4020
 B5Q  H3   H  HCR6  0   0.265   4.4163  -2.0269   0.7844
 B5Q  H4   H  HCH2  0   0.267  -2.2208   2.2197   0.5610
 B5Q  H5   H  HCH2  0   0.273  -3.6993   1.4957   1.1903
 B5Q  H6   H  HCR6  0   0.256  -4.4001   3.1893  -1.2408
 B5Q  H7   H  HCR6  0   0.259  -5.1205   2.6392  -3.5422
 B5Q  H8   H  HCR6  0   0.258  -4.5863   0.4437  -4.5276
 B5Q  H9   H  HCR6  0   0.253   4.9801   0.1929   2.1481
 B5Q  H10  H  HCR6  0   0.251   4.0834   3.0542  -1.7563
 B5Q  H11  H  HCH3  0   0.197  -0.3703   0.8499  -2.0273
 B5Q  H12  H  HCH3  0   0.237  -0.6867   2.5908  -2.0727
 B5Q  H13  H  HCH3  0   0.229   0.3320   1.8472  -3.2994
 B5Q  H14  H  HNH2  0   0.402  -2.5996  -4.6236   2.4059
 B5Q  H15  H  HNH2  0   0.401  -1.2330  -5.6672   2.3645
 B5Q  H16  H  HCH2  0   0.265  -1.4305  -1.1305  -0.9424
 B5Q  H17  H  HCH2  0   0.282  -2.9478  -1.6993  -0.2470
 B5Q  H18  H  HCR6  0   0.256  -3.3219  -1.2398  -3.2239
 B5Q  H19  H  HCR6  0   0.257   6.4748   2.0813   1.6527
 B5Q  H20  H  HCR6  0   0.256   6.0112   3.5384  -0.3057
 B5Q  H21  H  HCH2  0   0.245   2.6647   1.1637  -2.6102
 B5Q  H22  H  HCH2  0   0.216   1.8897   0.0917  -1.4641
 B5Q  H23  H  HNH1  0   0.344   0.9943   2.2220  -0.4736

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
 B5Q  C26  C25  aromatic  1.389  0.020  1.389
 B5Q  C26  C27  aromatic  1.385  0.020  1.385
 B5Q  C25  C24  aromatic  1.384  0.020  1.384
 B5Q  C27  C28  aromatic  1.395  0.020  1.395
 B5Q  C24  C15  aromatic  1.398  0.020  1.398
 B5Q  C28  C15  aromatic  1.401  0.020  1.401
 B5Q  C28  C29  single    1.506  0.020  1.506
 B5Q  C15  C11  single    1.481  0.020  1.481
 B5Q  C12  C11  aromatic  1.417  0.020  1.417
 B5Q  C12  C9   aromatic  1.368  0.020  1.368
 B5Q  C29  N30  single    1.453  0.020  1.453
 B5Q  C11  C7   aromatic  1.373  0.020  1.373
 B5Q  C9   C6   aromatic  1.413  0.020  1.413
 B5Q  N30  C31  single    1.448  0.020  1.448
 B5Q  C7   C1   aromatic  1.407  0.020  1.407
 B5Q  C6   C1   aromatic  1.413  0.020  1.413
 B5Q  C6   N10  aromatic  1.347  0.020  1.347
 B5Q  C1   C5   aromatic  1.416  0.020  1.416
 B5Q  N10  C13  aromatic  1.315  0.020  1.315
 B5Q  C23  C22  aromatic  1.389  0.020  1.389
 B5Q  C23  C18  aromatic  1.385  0.020  1.385
 B5Q  C22  C21  aromatic  1.392  0.020  1.392
 B5Q  C18  C17  single    1.496  0.020  1.496
 B5Q  C18  C19  aromatic  1.385  0.020  1.385
 B5Q  C21  C20  aromatic  1.390  0.020  1.390
 B5Q  C17  N3   single    1.464  0.020  1.464
 B5Q  C5   N8   aromatic  1.298  0.020  1.298
 B5Q  C5   C2   single    1.507  0.020  1.507
 B5Q  C13  N8   aromatic  1.365  0.020  1.365
 B5Q  C13  N14  single    1.342  0.020  1.342
 B5Q  C19  C20  aromatic  1.385  0.020  1.385
 B5Q  C19  C16  single    1.496  0.020  1.496
 B5Q  N3   C2   single    1.332  0.020  1.332
 B5Q  N3   C16  single    1.461  0.020  1.461
 B5Q  C2   O4   double    1.222  0.020  1.222
 B5Q  C7   H1   single    0.930  0.020  1.080
 B5Q  C9   H2   single    0.930  0.020  1.080
 B5Q  C12  H3   single    0.930  0.020  1.080
 B5Q  C16  H4   single    0.970  0.020  1.090
 B5Q  C16  H5   single    0.970  0.020  1.090
 B5Q  C20  H6   single    0.930  0.020  1.080
 B5Q  C21  H7   single    0.930  0.020  1.080
 B5Q  C22  H8   single    0.930  0.020  1.080
 B5Q  C24  H9   single    0.930  0.020  1.080
 B5Q  C27  H10  single    0.930  0.020  1.080
 B5Q  C31  H11  single    0.970  0.020  1.090
 B5Q  C31  H12  single    0.970  0.020  1.090
 B5Q  C31  H13  single    0.970  0.020  1.090
 B5Q  N14  H14  single    0.890  0.020  1.040
 B5Q  N14  H15  single    0.890  0.020  1.040
 B5Q  C17  H16  single    0.970  0.020  1.090
 B5Q  C17  H17  single    0.970  0.020  1.090
 B5Q  C23  H18  single    0.930  0.020  1.080
 B5Q  C25  H19  single    0.930  0.020  1.080
 B5Q  C26  H20  single    0.930  0.020  1.080
 B5Q  C29  H21  single    0.970  0.020  1.090
 B5Q  C29  H22  single    0.970  0.020  1.090
 B5Q  N30  H23  single    0.890  0.020  1.040

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
 B5Q  C6   C1   C5   114.87  3.000
 B5Q  C5   C1   C7   124.38  3.000
 B5Q  C6   C1   C7   120.73  3.000
 B5Q  C5   C2   N3   116.35  3.000
 B5Q  N3   C2   O4   124.33  3.000
 B5Q  C5   C2   O4   119.32  3.000
 B5Q  H1   C7   C11  119.70  3.000
 B5Q  H1   C7   C1   119.60  3.000
 B5Q  C11  C7   C1   120.69  3.000
 B5Q  H2   C9   C6   118.93  3.000
 B5Q  H2   C9   C12  120.91  3.000
 B5Q  C6   C9   C12  120.16  3.000
 B5Q  C15  C11  C12  119.93  3.000
 B5Q  C12  C11  C7   118.35  3.000
 B5Q  C15  C11  C7   121.70  3.000
 B5Q  H3   C12  C11  118.75  3.000
 B5Q  H3   C12  C9   119.19  3.000
 B5Q  C11  C12  C9   122.05  3.000
 B5Q  N14  C13  N10  119.21  3.000
 B5Q  N14  C13  N8   115.18  3.000
 B5Q  N10  C13  N8   125.61  3.000
 B5Q  C28  C15  C24  119.24  3.000
 B5Q  C28  C15  C11  122.47  3.000
 B5Q  C24  C15  C11  118.29  3.000
 B5Q  H5   C16  H4   107.39  3.000
 B5Q  H5   C16  N3   111.21  3.000
 B5Q  H4   C16  N3   110.91  3.000
 B5Q  H5   C16  C19  112.46  3.000
 B5Q  H4   C16  C19  112.66  3.000
 B5Q  N3   C16  C19  102.24  3.000
 B5Q  C18  C19  C20  120.71  3.000
 B5Q  C20  C19  C16  128.48  3.000
 B5Q  C18  C19  C16  110.81  3.000
 B5Q  H6   C20  C21  120.41  3.000
 B5Q  H6   C20  C19  120.96  3.000
 B5Q  C21  C20  C19  118.64  3.000
 B5Q  H7   C21  C22  119.72  3.000
 B5Q  H7   C21  C20  119.68  3.000
 B5Q  C22  C21  C20  120.61  3.000
 B5Q  H8   C22  C23  119.76  3.000
 B5Q  H8   C22  C21  119.72  3.000
 B5Q  C23  C22  C21  120.52  3.000
 B5Q  H9   C24  C25  119.56  3.000
 B5Q  H9   C24  C15  119.19  3.000
 B5Q  C25  C24  C15  121.23  3.000
 B5Q  H10  C27  C28  118.97  3.000
 B5Q  H10  C27  C26  119.47  3.000
 B5Q  C28  C27  C26  121.55  3.000
 B5Q  H13  C31  H12  107.51  3.000
 B5Q  H13  C31  H11  107.09  3.000
 B5Q  H12  C31  H11  107.92  3.000
 B5Q  H13  C31  N30  109.78  3.000
 B5Q  H12  C31  N30  110.11  3.000
 B5Q  H11  C31  N30  114.17  3.000
 B5Q  C17  N3   C16  113.71  3.000
 B5Q  C16  N3   C2   121.01  3.000
 B5Q  C17  N3   C2   125.18  3.000
 B5Q  N8   C5   C2   116.56  3.000
 B5Q  C2   C5   C1   120.17  3.000
 B5Q  N8   C5   C1   123.23  3.000
 B5Q  N10  C6   C9   120.14  3.000
 B5Q  N10  C6   C1   121.86  3.000
 B5Q  C9   C6   C1   118.00  3.000
 B5Q  C5   N8   C13  117.11  3.000
 B5Q  C6   N10  C13  117.32  3.000
 B5Q  H15  N14  H14  117.68  3.000
 B5Q  H15  N14  C13  119.43  3.000
 B5Q  H14  N14  C13  119.36  3.000
 B5Q  H17  C17  H16  107.51  3.000
 B5Q  H17  C17  C18  112.04  3.000
 B5Q  H16  C17  C18  112.21  3.000
 B5Q  H17  C17  N3   111.48  3.000
 B5Q  H16  C17  N3   111.50  3.000
 B5Q  C18  C17  N3   102.15  3.000
 B5Q  C23  C18  C17  128.21  3.000
 B5Q  C17  C18  C19  110.83  3.000
 B5Q  C23  C18  C19  120.96  3.000
 B5Q  H18  C23  C18  120.90  3.000
 B5Q  H18  C23  C22  120.53  3.000
 B5Q  C18  C23  C22  118.57  3.000
 B5Q  H19  C25  C26  120.49  3.000
 B5Q  H19  C25  C24  119.93  3.000
 B5Q  C26  C25  C24  119.58  3.000
 B5Q  H20  C26  C25  120.31  3.000
 B5Q  H20  C26  C27  120.11  3.000
 B5Q  C25  C26  C27  119.58  3.000
 B5Q  C29  C28  C27  118.08  3.000
 B5Q  C29  C28  C15  123.12  3.000
 B5Q  C27  C28  C15  118.80  3.000
 B5Q  H22  C29  H21  105.86  3.000
 B5Q  H22  C29  N30  112.79  3.000
 B5Q  H21  C29  N30  107.66  3.000
 B5Q  H22  C29  C28  110.50  3.000
 B5Q  H21  C29  C28  108.54  3.000
 B5Q  N30  C29  C28  111.22  3.000
 B5Q  H23  N30  C29  109.73  3.000
 B5Q  H23  N30  C31  109.65  3.000
 B5Q  C29  N30  C31  112.25  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
 B5Q  CONST_01  C15  C11  C7   C1    180.00   0.0  0
 B5Q  CONST_02  C12  C11  C7   C1      0.00   0.0  0
 B5Q  CONST_03  C12  C9   C6   C1      0.00   0.0  0
 B5Q  CONST_04  C13  N10  C6   C1      0.00   0.0  0
 B5Q  CONST_05  C13  N8   C5   C1      0.00   0.0  0
 B5Q  CONST_08  C9   C12  C11  C7      0.00   0.0  0
 B5Q  CONST_09  C9   C6   C1   C7      0.00   0.0  0
 B5Q  CONST_10  N10  C6   C1   C7    180.00   0.0  0
 B5Q  CONST_11  N8   C5   C1   C7    180.00   0.0  0
 B5Q  CONST_12  C15  C11  C12  C9    180.00   0.0  0
 B5Q  CONST_13  C5   C1   C6   C9    180.00   0.0  0
 B5Q  CONST_14  C13  N10  C6   C9    180.00   0.0  0
 B5Q  CONST_15  C25  C24  C15  C11   180.00   0.0  0
 B5Q  CONST_16  C27  C28  C15  C11   180.00   0.0  0
 B5Q  CONST_17  C6   C9   C12  C11     0.00   0.0  0
 B5Q  CONST_18  C6   C1   C7   C11     0.00   0.0  0
 B5Q  CONST_19  C5   C1   C7   C11   180.00   0.0  0
 B5Q  CONST_22  N10  C6   C9   C12   180.00   0.0  0
 B5Q  CONST_23  C26  C25  C24  C15     0.00   0.0  0
 B5Q  CONST_24  C26  C27  C28  C15     0.00   0.0  0
 B5Q  CONST_25  C22  C23  C18  C19     0.00   0.0  0
 B5Q  CONST_26  C22  C21  C20  C19     0.00   0.0  0
 B5Q  CONST_27  C23  C22  C21  C20     0.00   0.0  0
 B5Q  CONST_28  C23  C18  C19  C20     0.00   0.0  0
 B5Q  CONST_29  C18  C23  C22  C21     0.00   0.0  0
 B5Q  CONST_30  C18  C19  C20  C21     0.00   0.0  0
 B5Q  CONST_31  C27  C26  C25  C24     0.00   0.0  0
 B5Q  CONST_32  C27  C28  C15  C24     0.00   0.0  0
 B5Q  CONST_33  N10  C6   C1   C5      0.00   0.0  0
 B5Q  CONST_34  N10  C13  N8   C5      0.00   0.0  0
 B5Q  CONST_35  N8   C5   C1   C6      0.00   0.0  0
 B5Q  CONST_36  N8   C13  N10  C6      0.00   0.0  0
 B5Q  CONST_37  C28  C27  C26  C25     0.00   0.0  0
 B5Q  CONST_38  C28  C15  C24  C25     0.00   0.0  0
 B5Q  CONST_39  C7   C1   C5   C2      0.00   0.0  0
 B5Q  CONST_40  C6   C1   C5   C2    180.00   0.0  0
 B5Q  CONST_41  C13  N8   C5   C2    180.00   0.0  0
 B5Q  CONST_42  C29  C28  C15  C11     0.00   0.0  0
 B5Q  CONST_43  C29  C28  C15  C24   180.00   0.0  0
 B5Q  CONST_44  N14  C13  N8   C5    180.00   0.0  0
 B5Q  CONST_45  N14  C13  N10  C6    180.00   0.0  0
 B5Q  CONST_46  C29  C28  C27  C26   180.00   0.0  0
 B5Q  CONST_47  C5   C2   N3   C16   180.00   0.0  0
 B5Q  CONST_48  C17  N3   C2   C5      0.00   0.0  0
 B5Q  CONST_49  H2   C9   C6   C1    180.00   0.0  0
 B5Q  CONST_50  H3   C12  C11  C7    180.00   0.0  0
 B5Q  CONST_51  H9   C24  C15  C11     0.00   0.0  0
 B5Q  CONST_52  H1   C7   C11  C12   180.00   0.0  0
 B5Q  CONST_53  H19  C25  C24  C15   180.00   0.0  0
 B5Q  CONST_54  H10  C27  C28  C15   180.00   0.0  0
 B5Q  CONST_55  H6   C20  C19  C16     0.00   0.0  0
 B5Q  CONST_56  H18  C23  C18  C19   180.00   0.0  0
 B5Q  CONST_57  H7   C21  C20  C19   180.00   0.0  0
 B5Q  CONST_58  H8   C22  C21  C20   180.00   0.0  0
 B5Q  CONST_59  H20  C26  C25  C24   180.00   0.0  0
 B5Q  CONST_60  C17  N3   C2   O4    180.00   0.0  0
 B5Q  CONST_61  C16  N3   C2   O4      0.00   0.0  0
 B5Q  CONST_62  H14  N14  C13  N8      0.00   0.0  0
 B5Q  CONST_63  H15  N14  C13  N8    180.00   0.0  0
 B5Q  Var_01    C18  C17  N3   C16     5.29  30.0  1
 B5Q  Var_02    N3   C17  C18  C19    -3.34  30.0  1
 B5Q  Var_03    C17  N3   C16  C19    -5.07  30.0  1
 B5Q  Var_04    N3   C16  C19  C20  -177.00  30.0  1
 B5Q  Var_05    N3   C2   C5   C1    107.08  30.0  2
 B5Q  Var_06    N30  C29  C28  C15   109.07  30.0  2
 B5Q  Var_07    C28  C29  N30  C31  -173.26  30.0  2
 B5Q  Var_08    H11  C31  N30  C29    55.82  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
 B5Q  plan-1  C11  0.020
 B5Q  plan-1  C15  0.020
 B5Q  plan-1  C24  0.020
 B5Q  plan-1  C27  0.020
 B5Q  plan-1  C25  0.020
 B5Q  plan-1  C26  0.020
 B5Q  plan-1  C28  0.020
 B5Q  plan-1  C29  0.020
 B5Q  plan-1  H9   0.020
 B5Q  plan-1  H10  0.020
 B5Q  plan-1  H19  0.020
 B5Q  plan-1  H20  0.020
 B5Q  plan-2  C16  0.020
 B5Q  plan-2  C19  0.020
 B5Q  plan-2  C20  0.020
 B5Q  plan-2  C21  0.020
 B5Q  plan-2  C22  0.020
 B5Q  plan-2  C17  0.020
 B5Q  plan-2  C18  0.020
 B5Q  plan-2  C23  0.020
 B5Q  plan-2  H6   0.020
 B5Q  plan-2  H7   0.020
 B5Q  plan-2  H8   0.020
 B5Q  plan-2  H18  0.020
 B5Q  plan-3  C1   0.020
 B5Q  plan-3  C2   0.020
 B5Q  plan-3  C7   0.020
 B5Q  plan-3  C9   0.020
 B5Q  plan-3  C11  0.020
 B5Q  plan-3  C12  0.020
 B5Q  plan-3  C13  0.020
 B5Q  plan-3  C15  0.020
 B5Q  plan-3  C5   0.020
 B5Q  plan-3  C6   0.020
 B5Q  plan-3  N8   0.020
 B5Q  plan-3  N10  0.020
 B5Q  plan-3  N14  0.020
 B5Q  plan-3  H1   0.020
 B5Q  plan-3  H2   0.020
 B5Q  plan-3  H3   0.020
 B5Q  plan-4  C2   0.020
 B5Q  plan-4  O4   0.020
 B5Q  plan-4  C16  0.020
 B5Q  plan-4  N3   0.020
 B5Q  plan-4  C5   0.020
 B5Q  plan-4  C17  0.020
 B5Q  plan-5  C13  0.020
 B5Q  plan-5  N14  0.020
 B5Q  plan-5  H14  0.020
 B5Q  plan-5  H15  0.020

