# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 02:21:57 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: N-(4-{[(2-methoxyethyl)amino]methyl}phenyl)-6-(pyridin-4-yl)quinazolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCNCc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1
#
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
 10Z  10Z  N-(4-{[(2-methoxyethyl)amino]methyl}phenyl)-6-(pyridin-4-yl)quinazolin-2-amine  ligand  52  29  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_10Z
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
 10Z  C29  C  CH3   0  -0.395  10.3612  -1.1362   1.3608
 10Z  O28  O  O2    0  -0.480   9.3786  -0.6313   0.4959
 10Z  C27  C  CH2   0  -0.159   9.2990   0.7703   0.5391
 10Z  C26  C  CH2   0  -0.295   8.2361   1.2656  -0.4155
 10Z  N25  N  NH1   0  -0.585   6.9119   0.8110  -0.0432
 10Z  C24  C  CH2   0  -0.309   5.8803   1.3098  -0.9284
 10Z  C18  C  CR6   0   0.067   4.5235   0.7646  -0.5709
 10Z  C20  C  CR16  0  -0.305   3.3924   1.5688  -0.6127
 10Z  C22  C  CR16  0  -0.291   2.1239   1.0809  -0.3259
 10Z  C23  C  CR6   0   0.348   1.9601  -0.2602   0.0210
 10Z  C21  C  CR16  0  -0.338   3.0974  -1.0748   0.0777
 10Z  C19  C  CR16  0  -0.283   4.3515  -0.5704  -0.2097
 10Z  N17  N  NH1   0  -0.766   0.7498  -0.8663   0.3555
 10Z  C8   C  CR6   0   0.585  -0.5406  -0.4760   0.1926
 10Z  N10  N  N     0  -0.501  -1.4497  -1.3282   0.6203
 10Z  C12  C  CR66  0   0.273  -2.7386  -0.9814   0.4703
 10Z  C14  C  CR16  0  -0.303  -3.7715  -1.8459   0.9009
 10Z  C13  C  CR16  0  -0.287  -5.0788  -1.4815   0.7390
 10Z  C15  C  CR6   0   0.088  -5.4506  -0.2426   0.1539
 10Z  C16  C  CR16  0  -0.366  -4.4552   0.6070  -0.2675
 10Z  C11  C  CR66  0   0.006  -3.1048   0.2494  -0.1186
 10Z  C9   C  CR16  0   0.010  -2.0314   1.0630  -0.5362
 10Z  N7   N  N     0  -0.453  -0.7841   0.7222  -0.3896
 10Z  C2   C  CR6   0   0.184  -6.8717   0.1154   0.0041
 10Z  C4   C  CR16  0  -0.382  -7.8480  -0.8503  -0.2357
 10Z  C6   C  CR16  0  -0.060  -9.1697  -0.4584  -0.3748
 10Z  N5   N  N     0  -0.407  -9.5783   0.8024  -0.2916
 10Z  C3   C  CR16  0  -0.060  -8.6497   1.7243  -0.0621
 10Z  C1   C  CR16  0  -0.382  -7.3035   1.4382   0.0928
 10Z  H1   H  HCH3  0   0.232  10.3625  -2.2226   1.2755
 10Z  H2   H  HCH3  0   0.201  11.3638  -0.7690   1.1078
 10Z  H3   H  HCH3  0   0.202  10.1658  -0.8721   2.4076
 10Z  H4   H  HCH2  0   0.196   9.0747   1.1162   1.5605
 10Z  H5   H  HCH2  0   0.205  10.2604   1.2262   0.2617
 10Z  H6   H  HCH2  0   0.199   8.3201   2.3633  -0.4559
 10Z  H7   H  HCH2  0   0.226   8.4585   0.9062  -1.4251
 10Z  H8   H  HNH1  0   0.339   6.7086   1.1161   0.9020
 10Z  H10  H  HCH2  0   0.209   5.8300   2.4100  -0.9595
 10Z  H11  H  HCH2  0   0.236   6.1360   0.9962  -1.9470
 10Z  H12  H  HCR6  0   0.247   3.4943   2.6168  -0.8710
 10Z  H13  H  HCR6  0   0.277   1.2766   1.7445  -0.3704
 10Z  H14  H  HCR6  0   0.265   2.9924  -2.1193   0.3490
 10Z  H15  H  HCR6  0   0.249   5.2121  -1.2246  -0.1522
 10Z  H16  H  HNH1  0   0.408   0.8312  -1.7939   0.7450
 10Z  H17  H  HCR6  0   0.268  -3.5104  -2.7899   1.3605
 10Z  H18  H  HCR6  0   0.268  -5.8534  -2.1528   1.0882
 10Z  H19  H  HCR6  0   0.269  -4.6951   1.5527  -0.7397
 10Z  H20  H  HCR6  0   0.282  -2.2315   2.0224  -1.0048
 10Z  H21  H  HCR6  0   0.270  -7.5930  -1.8972  -0.3346
 10Z  H22  H  HCR6  0   0.266  -9.9327  -1.2044  -0.5677
 10Z  H23  H  HCR6  0   0.266  -8.9917   2.7507   0.0107
 10Z  H24  H  HCR6  0   0.270  -6.6103   2.2429   0.2996

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
 10Z  C24  C18  single    1.505  0.020  1.505
 10Z  C24  N25  single    1.448  0.020  1.448
 10Z  C26  C27  single    1.512  0.020  1.512
 10Z  C26  N25  single    1.449  0.020  1.449
 10Z  C18  C20  aromatic  1.389  0.020  1.389
 10Z  C18  C19  aromatic  1.394  0.020  1.394
 10Z  C20  C22  aromatic  1.389  0.020  1.389
 10Z  C27  O28  single    1.405  0.020  1.405
 10Z  C19  C21  aromatic  1.382  0.020  1.382
 10Z  C22  C23  aromatic  1.395  0.020  1.395
 10Z  O28  C29  single    1.403  0.020  1.403
 10Z  C21  C23  aromatic  1.400  0.020  1.400
 10Z  C23  N17  single    1.394  0.020  1.394
 10Z  N17  C8   single    1.358  0.020  1.358
 10Z  N10  C8   aromatic  1.317  0.020  1.317
 10Z  N10  C12  aromatic  1.343  0.020  1.343
 10Z  C8   N7   aromatic  1.354  0.020  1.354
 10Z  C14  C12  aromatic  1.414  0.020  1.414
 10Z  C14  C13  aromatic  1.367  0.020  1.367
 10Z  C12  C11  aromatic  1.413  0.020  1.413
 10Z  N7   C9   aromatic  1.301  0.020  1.301
 10Z  C13  C15  aromatic  1.420  0.020  1.420
 10Z  C11  C9   aromatic  1.410  0.020  1.410
 10Z  C11  C16  aromatic  1.405  0.020  1.405
 10Z  C15  C16  aromatic  1.375  0.020  1.375
 10Z  C15  C2   single    1.473  0.020  1.473
 10Z  C1   C2   aromatic  1.394  0.020  1.394
 10Z  C1   C3   aromatic  1.385  0.020  1.385
 10Z  C2   C4   aromatic  1.394  0.020  1.394
 10Z  C3   N5   aromatic  1.328  0.020  1.328
 10Z  C4   C6   aromatic  1.386  0.020  1.386
 10Z  N5   C6   aromatic  1.328  0.020  1.328
 10Z  C29  H1   single    0.970  0.020  1.090
 10Z  C29  H2   single    0.970  0.020  1.090
 10Z  C29  H3   single    0.970  0.020  1.090
 10Z  C27  H4   single    0.970  0.020  1.090
 10Z  C27  H5   single    0.970  0.020  1.090
 10Z  C26  H6   single    0.970  0.020  1.090
 10Z  C26  H7   single    0.970  0.020  1.090
 10Z  N25  H8   single    0.890  0.020  1.040
 10Z  C24  H10  single    0.970  0.020  1.090
 10Z  C24  H11  single    0.970  0.020  1.090
 10Z  C20  H12  single    0.930  0.020  1.080
 10Z  C22  H13  single    0.930  0.020  1.080
 10Z  C21  H14  single    0.930  0.020  1.080
 10Z  C19  H15  single    0.930  0.020  1.080
 10Z  N17  H16  single    0.860  0.020  1.020
 10Z  C14  H17  single    0.930  0.020  1.080
 10Z  C13  H18  single    0.930  0.020  1.080
 10Z  C16  H19  single    0.930  0.020  1.080
 10Z  C9   H20  single    0.930  0.020  1.080
 10Z  C4   H21  single    0.930  0.020  1.080
 10Z  C6   H22  single    0.930  0.020  1.080
 10Z  C3   H23  single    0.930  0.020  1.080
 10Z  C1   H24  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
 10Z  H3   C29  H2   107.59  3.000
 10Z  H3   C29  H1   108.35  3.000
 10Z  H2   C29  H1   108.33  3.000
 10Z  H3   C29  O28  112.14  3.000
 10Z  H2   C29  O28  112.17  3.000
 10Z  H1   C29  O28  108.14  3.000
 10Z  C27  O28  C29  112.32  3.000
 10Z  H5   C27  H4   106.37  3.000
 10Z  H5   C27  C26  108.63  3.000
 10Z  H4   C27  C26  109.84  3.000
 10Z  H5   C27  O28  110.88  3.000
 10Z  H4   C27  O28  110.70  3.000
 10Z  C26  C27  O28  110.32  3.000
 10Z  H7   C26  H6   106.13  3.000
 10Z  H7   C26  N25  108.65  3.000
 10Z  H6   C26  N25  113.07  3.000
 10Z  H7   C26  C27  109.39  3.000
 10Z  H6   C26  C27  107.21  3.000
 10Z  N25  C26  C27  112.18  3.000
 10Z  H8   N25  C24  108.87  3.000
 10Z  H8   N25  C26  109.17  3.000
 10Z  C24  N25  C26  112.71  3.000
 10Z  H11  C24  H10  105.67  3.000
 10Z  H11  C24  C18  109.11  3.000
 10Z  H10  C24  C18  109.10  3.000
 10Z  H11  C24  N25  107.66  3.000
 10Z  H10  C24  N25  113.19  3.000
 10Z  C18  C24  N25  111.85  3.000
 10Z  C19  C18  C20  117.52  3.000
 10Z  C19  C18  C24  121.31  3.000
 10Z  C20  C18  C24  121.15  3.000
 10Z  H12  C20  C22  118.33  3.000
 10Z  H12  C20  C18  119.38  3.000
 10Z  C22  C20  C18  122.29  3.000
 10Z  H13  C22  C23  120.68  3.000
 10Z  H13  C22  C20  119.56  3.000
 10Z  C23  C22  C20  119.76  3.000
 10Z  N17  C23  C21  116.26  3.000
 10Z  N17  C23  C22  125.42  3.000
 10Z  C21  C23  C22  118.30  3.000
 10Z  H14  C21  C19  119.44  3.000
 10Z  H14  C21  C23  119.47  3.000
 10Z  C19  C21  C23  121.09  3.000
 10Z  H15  C19  C21  119.33  3.000
 10Z  H15  C19  C18  119.64  3.000
 10Z  C21  C19  C18  121.03  3.000
 10Z  H16  N17  C8   112.77  3.000
 10Z  H16  N17  C23  114.97  3.000
 10Z  C8   N17  C23  132.15  3.000
 10Z  N7   C8   N10  126.01  3.000
 10Z  N7   C8   N17  118.47  3.000
 10Z  N10  C8   N17  115.52  3.000
 10Z  C12  N10  C8   117.32  3.000
 10Z  C11  C12  C14  118.05  3.000
 10Z  C11  C12  N10  121.35  3.000
 10Z  C14  C12  N10  120.61  3.000
 10Z  H17  C14  C13  120.91  3.000
 10Z  H17  C14  C12  119.11  3.000
 10Z  C13  C14  C12  119.98  3.000
 10Z  H18  C13  C15  119.11  3.000
 10Z  H18  C13  C14  118.74  3.000
 10Z  C15  C13  C14  122.14  3.000
 10Z  C2   C15  C16  121.14  3.000
 10Z  C2   C15  C13  120.44  3.000
 10Z  C16  C15  C13  118.42  3.000
 10Z  H19  C16  C11  118.75  3.000
 10Z  H19  C16  C15  120.83  3.000
 10Z  C11  C16  C15  120.41  3.000
 10Z  C9   C11  C16  123.60  3.000
 10Z  C16  C11  C12  121.01  3.000
 10Z  C9   C11  C12  115.39  3.000
 10Z  H20  C9   N7   117.16  3.000
 10Z  H20  C9   C11  119.81  3.000
 10Z  N7   C9   C11  123.04  3.000
 10Z  C9   N7   C8   116.90  3.000
 10Z  C1   C2   C4   116.83  3.000
 10Z  C4   C2   C15  121.65  3.000
 10Z  C1   C2   C15  121.52  3.000
 10Z  H21  C4   C6   119.29  3.000
 10Z  H21  C4   C2   121.39  3.000
 10Z  C6   C4   C2   119.30  3.000
 10Z  H22  C6   N5   116.60  3.000
 10Z  H22  C6   C4   119.64  3.000
 10Z  N5   C6   C4   123.76  3.000
 10Z  C3   N5   C6   117.03  3.000
 10Z  H23  C3   C1   119.64  3.000
 10Z  H23  C3   N5   116.61  3.000
 10Z  C1   C3   N5   123.75  3.000
 10Z  H24  C1   C3   119.37  3.000
 10Z  H24  C1   C2   121.29  3.000
 10Z  C3   C1   C2   119.33  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
 10Z  CONST_01  C23  C22  C20  C18    0.00   0.0  0
 10Z  CONST_02  C23  C21  C19  C18    0.00   0.0  0
 10Z  CONST_03  C21  C19  C18  C20    0.00   0.0  0
 10Z  CONST_04  C21  C23  C22  C20    0.00   0.0  0
 10Z  CONST_05  C19  C18  C20  C22    0.00   0.0  0
 10Z  CONST_06  C19  C21  C23  C22    0.00   0.0  0
 10Z  CONST_07  C14  C12  N10  C8   180.00   0.0  0
 10Z  CONST_08  C11  C12  N10  C8     0.00   0.0  0
 10Z  CONST_09  C11  C9   N7   C8     0.00   0.0  0
 10Z  CONST_10  C9   N7   C8   N10    0.00   0.0  0
 10Z  CONST_11  C13  C14  C12  N10  180.00   0.0  0
 10Z  CONST_12  C9   C11  C12  N10    0.00   0.0  0
 10Z  CONST_13  C16  C11  C12  N10  180.00   0.0  0
 10Z  CONST_14  N7   C8   N10  C12    0.00   0.0  0
 10Z  CONST_15  C15  C13  C14  C12    0.00   0.0  0
 10Z  CONST_16  N7   C9   C11  C12    0.00   0.0  0
 10Z  CONST_17  C15  C16  C11  C12    0.00   0.0  0
 10Z  CONST_18  C9   C11  C12  C14  180.00   0.0  0
 10Z  CONST_19  C16  C11  C12  C14    0.00   0.0  0
 10Z  CONST_20  C16  C15  C13  C14    0.00   0.0  0
 10Z  CONST_21  C2   C15  C13  C14  180.00   0.0  0
 10Z  CONST_22  C11  C12  C14  C13    0.00   0.0  0
 10Z  CONST_23  C11  C16  C15  C13    0.00   0.0  0
 10Z  CONST_26  C9   C11  C16  C15  180.00   0.0  0
 10Z  CONST_27  C3   C1   C2   C15  180.00   0.0  0
 10Z  CONST_28  C6   C4   C2   C15  180.00   0.0  0
 10Z  CONST_29  N7   C9   C11  C16  180.00   0.0  0
 10Z  CONST_32  C2   C15  C16  C11  180.00   0.0  0
 10Z  CONST_33  N5   C3   C1   C2     0.00   0.0  0
 10Z  CONST_34  N5   C6   C4   C2     0.00   0.0  0
 10Z  CONST_35  C3   C1   C2   C4     0.00   0.0  0
 10Z  CONST_36  C3   N5   C6   C4     0.00   0.0  0
 10Z  CONST_37  C1   C2   C4   C6     0.00   0.0  0
 10Z  CONST_38  C1   C3   N5   C6     0.00   0.0  0
 10Z  CONST_39  C22  C20  C18  C24  180.00   0.0  0
 10Z  CONST_40  C21  C19  C18  C24  180.00   0.0  0
 10Z  CONST_41  N17  C23  C22  C20  180.00   0.0  0
 10Z  CONST_42  N17  C23  C21  C19  180.00   0.0  0
 10Z  CONST_43  C12  N10  C8   N17  180.00   0.0  0
 10Z  CONST_44  C9   N7   C8   N17  180.00   0.0  0
 10Z  CONST_45  H13  C22  C20  C18  180.00   0.0  0
 10Z  CONST_46  H14  C21  C19  C18  180.00   0.0  0
 10Z  CONST_47  H15  C19  C18  C20  180.00   0.0  0
 10Z  CONST_48  H12  C20  C22  C23  180.00   0.0  0
 10Z  CONST_49  H20  C9   N7   C8   180.00   0.0  0
 10Z  CONST_50  H17  C14  C12  N10    0.00   0.0  0
 10Z  CONST_51  H18  C13  C14  C12  180.00   0.0  0
 10Z  CONST_52  H19  C16  C11  C12  180.00   0.0  0
 10Z  CONST_53  H24  C1   C2   C15    0.00   0.0  0
 10Z  CONST_54  H21  C4   C2   C15    0.00   0.0  0
 10Z  CONST_55  H23  C3   C1   C2   180.00   0.0  0
 10Z  CONST_56  H22  C6   C4   C2   180.00   0.0  0
 10Z  Var_01    C8   N17  C23  C22   15.02  30.0  2
 10Z  Var_02    N10  C8   N17  C23  179.03  30.0  2
 10Z  Var_03    C20  C18  C24  N25  139.70  30.0  2
 10Z  Var_04    C18  C24  N25  C26  176.81  30.0  1
 10Z  Var_05    C26  C27  O28  C29  179.56  30.0  1
 10Z  Var_06    N25  C26  C27  O28   63.72  30.0  1
 10Z  Var_07    C24  N25  C26  C27  178.37  30.0  3
 10Z  Var_08    H1   C29  O28  C27  179.84  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
 10Z  plan-1  C24  0.020
 10Z  plan-1  C18  0.020
 10Z  plan-1  C20  0.020
 10Z  plan-1  C22  0.020
 10Z  plan-1  C23  0.020
 10Z  plan-1  C21  0.020
 10Z  plan-1  C19  0.020
 10Z  plan-1  N17  0.020
 10Z  plan-1  H12  0.020
 10Z  plan-1  H13  0.020
 10Z  plan-1  H14  0.020
 10Z  plan-1  H15  0.020
 10Z  plan-2  C15  0.020
 10Z  plan-2  C2   0.020
 10Z  plan-2  C4   0.020
 10Z  plan-2  C6   0.020
 10Z  plan-2  N5   0.020
 10Z  plan-2  C3   0.020
 10Z  plan-2  C1   0.020
 10Z  plan-2  H21  0.020
 10Z  plan-2  H22  0.020
 10Z  plan-2  H23  0.020
 10Z  plan-2  H24  0.020
 10Z  plan-3  N17  0.020
 10Z  plan-3  C8   0.020
 10Z  plan-3  N10  0.020
 10Z  plan-3  C12  0.020
 10Z  plan-3  C14  0.020
 10Z  plan-3  C13  0.020
 10Z  plan-3  C15  0.020
 10Z  plan-3  C16  0.020
 10Z  plan-3  C11  0.020
 10Z  plan-3  C9   0.020
 10Z  plan-3  N7   0.020
 10Z  plan-3  C2   0.020
 10Z  plan-3  H17  0.020
 10Z  plan-3  H18  0.020
 10Z  plan-3  H19  0.020
 10Z  plan-3  H20  0.020

