# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 10:57:42 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 6,7-dimethoxy-N-(1-methylpiperidin-4-yl)-2-(morpholin-4-yl)quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N4CCOCC4
#
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
 7L6  7L6  6,7-dimethoxy-N-(1-methylpiperidin-4-yl)-2-(morpholin-4-yl)quinazolin-4-amine  ligand  57  28  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7L6
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
 7L6  C4   C  CR66  0   0.258  -2.1093  -0.3476   0.0123
 7L6  C5   C  CR66  0  -0.042  -1.2922   0.7901   0.0976
 7L6  C6   C  CR6   0   0.535   0.1129   0.5216   0.2290
 7L6  C8   C  CH2   0  -0.186   0.0122  -5.3104  -0.4813
 7L6  N1   N  N     0  -0.533   0.5667  -0.7135   0.2610
 7L6  C3   C  CH2   0  -0.186   2.1381  -4.4167  -0.2296
 7L6  N3   N  N     0  -0.550  -1.6203  -1.6084   0.0519
 7L6  CAJ  C  CH2   0  -0.312   1.6026  -3.2207   0.5351
 7L6  NAR  N  NT    0  -0.519   0.2222  -2.9801   0.1658
 7L6  C2   C  CR6   0   0.615  -0.3141  -1.7251   0.1667
 7L6  CAE  C  CR16  0  -0.481  -3.5057  -0.1686  -0.1177
 7L6  CAW  C  CR6   0   0.333  -4.0578   1.0866  -0.1578
 7L6  OAT  O  O2    0  -0.456  -5.3644   1.3483  -0.2785
 7L6  CAB  C  CH3   0  -0.440  -6.2632   0.2579  -0.3512
 7L6  CAX  C  CR6   0   0.325  -3.2217   2.2406  -0.0632
 7L6  OAU  O  O2    0  -0.466  -3.8711   3.4194  -0.1066
 7L6  CAC  C  CH3   0  -0.440  -3.1058   4.5983   0.0269
 7L6  CAF  C  CR16  0  -0.472  -1.8685   2.0793   0.0661
 7L6  NAS  N  NH1   0  -0.684   1.0008   1.5220   0.3413
 7L6  CBB  C  CH1   0  -0.060   2.4360   1.3267   0.3902
 7L6  CAL  C  CH2   0  -0.453   3.1020   2.5440   1.0175
 7L6  CAM  C  CH2   0  -0.435   3.0395   1.0641  -0.9863
 7L6  CAO  C  CH2   0  -0.282   4.5526   0.9514  -0.8936
 7L6  NBC  N  NT    0  -0.409   5.1330   2.1447  -0.3079
 7L6  CAD  C  CH3   0  -0.517   6.5765   2.0820  -0.3058
 7L6  CAN  C  CH2   0  -0.280   4.6139   2.3779   1.0260
 7L6  C1   C  CH2   0  -0.310  -0.6229  -4.1519   0.2657
 7L6  O3   O  O2    0  -0.485   1.3314  -5.5593  -0.0496
 7L6  H2   H  HCH2  0   0.203  -0.0041  -5.0981  -1.5599
 7L6  H3   H  HCH2  0   0.203   2.2117  -4.1627  -1.2968
 7L6  H4   H  HCH2  0   0.239   3.1394  -4.6618   0.1273
 7L6  H5   H  HCH2  0   0.223   1.6857  -3.4042   1.6151
 7L6  H6   H  HCH2  0   0.271   2.2048  -2.3457   0.3047
 7L6  H7   H  HCR6  0   0.277  -4.1192  -1.0572  -0.1802
 7L6  H8   H  HCH3  0   0.232  -6.0670  -0.3741  -1.2209
 7L6  H9   H  HCH3  0   0.233  -6.2237  -0.3591   0.5498
 7L6  H10  H  HCH3  0   0.264  -7.2581   0.6854  -0.4427
 7L6  H11  H  HCH3  0   0.227  -2.3814   4.7099  -0.7849
 7L6  H12  H  HCH3  0   0.262  -3.8052   5.4295  -0.0121
 7L6  H13  H  HCH3  0   0.228  -2.5718   4.6304   0.9806
 7L6  H14  H  HCR6  0   0.274  -1.2391   2.9557   0.1462
 7L6  H15  H  HNH1  0   0.402   0.6834   2.4636   0.1843
 7L6  H16  H  HCH1  0   0.240   2.6293   0.4581   1.0256
 7L6  H17  H  HCH2  0   0.225   2.8375   3.4450   0.4536
 7L6  H18  H  HCH2  0   0.245   2.7485   2.6856   2.0414
 7L6  H19  H  HCH2  0   0.243   2.6277   0.1462  -1.4098
 7L6  H20  H  HCH2  0   0.218   2.7768   1.8858  -1.6596
 7L6  H21  H  HCH2  0   0.185   4.8209   0.0471  -0.3157
 7L6  H22  H  HCH2  0   0.237   4.9698   0.8127  -1.8939
 7L6  H24  H  HCH3  0   0.190   6.9744   1.2572   0.3067
 7L6  H25  H  HCH3  0   0.231   6.9474   1.9478  -1.3233
 7L6  H26  H  HCH3  0   0.231   6.9942   3.0134   0.0800
 7L6  H27  H  HCH2  0   0.239   5.0768   3.2814   1.4303
 7L6  H28  H  HCH2  0   0.187   4.8806   1.5533   1.7128
 7L6  H29  H  HCH2  0   0.264  -1.5986  -3.9394  -0.1638
 7L6  H30  H  HCH2  0   0.224  -0.7790  -4.4250   1.3182
 7L6  H1   H  HCH2  0   0.239  -0.5661  -6.2196  -0.3092

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
 7L6  CAC  OAU  single    1.412  0.020  1.412
 7L6  OAU  CAX  single    1.347  0.020  1.347
 7L6  CAX  CAW  aromatic  1.428  0.020  1.428
 7L6  CAX  CAF  aromatic  1.369  0.020  1.369
 7L6  OAT  CAB  single    1.415  0.020  1.415
 7L6  OAT  CAW  single    1.338  0.020  1.338
 7L6  CAW  CAE  aromatic  1.372  0.020  1.372
 7L6  CAF  C5   aromatic  1.413  0.020  1.413
 7L6  C5   C4   aromatic  1.403  0.020  1.403
 7L6  C5   C6   aromatic  1.437  0.020  1.437
 7L6  CAE  C4   aromatic  1.414  0.020  1.414
 7L6  NAS  C6   single    1.342  0.020  1.342
 7L6  NAS  CBB  single    1.449  0.020  1.449
 7L6  CAL  CBB  single    1.523  0.020  1.523
 7L6  CAL  CAN  single    1.521  0.020  1.521
 7L6  C4   N3   aromatic  1.353  0.020  1.353
 7L6  C6   N1   aromatic  1.316  0.020  1.316
 7L6  NBC  CAN  single    1.450  0.020  1.450
 7L6  NBC  CAD  single    1.445  0.020  1.445
 7L6  NBC  CAO  single    1.450  0.020  1.450
 7L6  CAM  CBB  single    1.526  0.020  1.526
 7L6  CAM  CAO  single    1.520  0.020  1.520
 7L6  N3   C2   aromatic  1.316  0.020  1.316
 7L6  N1   C2   aromatic  1.345  0.020  1.345
 7L6  C2   NAR  single    1.365  0.020  1.365
 7L6  NAR  C1   single    1.448  0.020  1.448
 7L6  NAR  CAJ  single    1.449  0.020  1.449
 7L6  C1   C8   single    1.518  0.020  1.518
 7L6  CAJ  C3   single    1.517  0.020  1.517
 7L6  C3   O3   single    1.410  0.020  1.410
 7L6  C8   O3   single    1.410  0.020  1.410
 7L6  C8   H1   single    0.970  0.020  1.090
 7L6  C8   H2   single    0.970  0.020  1.090
 7L6  C3   H3   single    0.970  0.020  1.090
 7L6  C3   H4   single    0.970  0.020  1.090
 7L6  CAJ  H5   single    0.970  0.020  1.090
 7L6  CAJ  H6   single    0.970  0.020  1.090
 7L6  CAE  H7   single    0.930  0.020  1.080
 7L6  CAB  H8   single    0.970  0.020  1.090
 7L6  CAB  H9   single    0.970  0.020  1.090
 7L6  CAB  H10  single    0.970  0.020  1.090
 7L6  CAC  H11  single    0.970  0.020  1.090
 7L6  CAC  H12  single    0.970  0.020  1.090
 7L6  CAC  H13  single    0.970  0.020  1.090
 7L6  CAF  H14  single    0.930  0.020  1.080
 7L6  NAS  H15  single    0.860  0.020  1.020
 7L6  CBB  H16  single    0.970  0.020  1.090
 7L6  CAL  H17  single    0.970  0.020  1.090
 7L6  CAL  H18  single    0.970  0.020  1.090
 7L6  CAM  H19  single    0.970  0.020  1.090
 7L6  CAM  H20  single    0.970  0.020  1.090
 7L6  CAO  H21  single    0.970  0.020  1.090
 7L6  CAO  H22  single    0.970  0.020  1.090
 7L6  CAD  H24  single    0.970  0.020  1.090
 7L6  CAD  H25  single    0.970  0.020  1.090
 7L6  CAD  H26  single    0.970  0.020  1.090
 7L6  CAN  H27  single    0.970  0.020  1.090
 7L6  CAN  H28  single    0.970  0.020  1.090
 7L6  C1   H29  single    0.970  0.020  1.090
 7L6  C1   H30  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
 7L6  CAE  C4   N3   118.53  3.000
 7L6  N3   C4   C5   122.91  3.000
 7L6  CAE  C4   C5   118.56  3.000
 7L6  CAF  C5   C6   124.87  3.000
 7L6  C6   C5   C4   115.06  3.000
 7L6  CAF  C5   C4   120.07  3.000
 7L6  NAS  C6   N1   117.98  3.000
 7L6  N1   C6   C5   120.99  3.000
 7L6  NAS  C6   C5   121.02  3.000
 7L6  H2   C8   H1   107.92  3.000
 7L6  H2   C8   O3   110.38  3.000
 7L6  H1   C8   O3   107.49  3.000
 7L6  H2   C8   C1   109.23  3.000
 7L6  H1   C8   C1   109.67  3.000
 7L6  O3   C8   C1   112.06  3.000
 7L6  C2   N1   C6   118.58  3.000
 7L6  H4   C3   H3   107.94  3.000
 7L6  H4   C3   O3   107.53  3.000
 7L6  H3   C3   O3   110.44  3.000
 7L6  H4   C3   CAJ  109.65  3.000
 7L6  H3   C3   CAJ  109.31  3.000
 7L6  O3   C3   CAJ  111.87  3.000
 7L6  C2   N3   C4   116.35  3.000
 7L6  H6   CAJ  H5   107.51  3.000
 7L6  H6   CAJ  NAR  109.89  3.000
 7L6  H5   CAJ  NAR  110.50  3.000
 7L6  H6   CAJ  C3   109.40  3.000
 7L6  H5   CAJ  C3   109.70  3.000
 7L6  NAR  CAJ  C3   109.80  3.000
 7L6  C1   NAR  C2   120.98  3.000
 7L6  C1   NAR  CAJ  113.83  3.000
 7L6  C2   NAR  CAJ  121.79  3.000
 7L6  NAR  C2   N3   118.12  3.000
 7L6  NAR  C2   N1   115.76  3.000
 7L6  N3   C2   N1   126.11  3.000
 7L6  H7   CAE  CAW  121.45  3.000
 7L6  H7   CAE  C4   117.49  3.000
 7L6  CAW  CAE  C4   121.07  3.000
 7L6  CAX  CAW  OAT  114.81  3.000
 7L6  OAT  CAW  CAE  125.07  3.000
 7L6  CAX  CAW  CAE  120.11  3.000
 7L6  CAB  OAT  CAW  118.31  3.000
 7L6  H10  CAB  H9   108.95  3.000
 7L6  H10  CAB  H8   108.96  3.000
 7L6  H9   CAB  H8   108.86  3.000
 7L6  H10  CAB  OAT  106.42  3.000
 7L6  H9   CAB  OAT  111.70  3.000
 7L6  H8   CAB  OAT  111.87  3.000
 7L6  CAF  CAX  OAU  125.66  3.000
 7L6  CAF  CAX  CAW  119.33  3.000
 7L6  OAU  CAX  CAW  115.01  3.000
 7L6  CAC  OAU  CAX  117.81  3.000
 7L6  H13  CAC  H12  108.85  3.000
 7L6  H13  CAC  H11  108.72  3.000
 7L6  H12  CAC  H11  108.76  3.000
 7L6  H13  CAC  OAU  111.82  3.000
 7L6  H12  CAC  OAU  106.63  3.000
 7L6  H11  CAC  OAU  111.97  3.000
 7L6  H14  CAF  CAX  119.12  3.000
 7L6  H14  CAF  C5   120.02  3.000
 7L6  CAX  CAF  C5   120.86  3.000
 7L6  H15  NAS  CBB  116.35  3.000
 7L6  H15  NAS  C6   118.42  3.000
 7L6  CBB  NAS  C6   123.88  3.000
 7L6  H16  CBB  CAM  108.52  3.000
 7L6  H16  CBB  CAL  108.56  3.000
 7L6  CAM  CBB  CAL  109.65  3.000
 7L6  H16  CBB  NAS  107.56  3.000
 7L6  CAM  CBB  NAS  112.61  3.000
 7L6  CAL  CBB  NAS  109.83  3.000
 7L6  H18  CAL  H17  107.32  3.000
 7L6  H18  CAL  CAN  109.30  3.000
 7L6  H17  CAL  CAN  109.43  3.000
 7L6  H18  CAL  CBB  110.38  3.000
 7L6  H17  CAL  CBB  109.87  3.000
 7L6  CAN  CAL  CBB  110.47  3.000
 7L6  H20  CAM  H19  107.59  3.000
 7L6  H20  CAM  CAO  109.40  3.000
 7L6  H19  CAM  CAO  109.69  3.000
 7L6  H20  CAM  CBB  109.32  3.000
 7L6  H19  CAM  CBB  110.21  3.000
 7L6  CAO  CAM  CBB  110.58  3.000
 7L6  H22  CAO  H21  106.37  3.000
 7L6  H22  CAO  NBC  108.74  3.000
 7L6  H21  CAO  NBC  111.38  3.000
 7L6  H22  CAO  CAM  109.49  3.000
 7L6  H21  CAO  CAM  109.50  3.000
 7L6  NBC  CAO  CAM  111.22  3.000
 7L6  CAN  NBC  CAD  111.30  3.000
 7L6  CAD  NBC  CAO  111.39  3.000
 7L6  CAN  NBC  CAO  111.13  3.000
 7L6  H26  CAD  H25  107.73  3.000
 7L6  H26  CAD  H24  107.71  3.000
 7L6  H25  CAD  H24  107.67  3.000
 7L6  H26  CAD  NBC  110.24  3.000
 7L6  H25  CAD  NBC  110.09  3.000
 7L6  H24  CAD  NBC  113.21  3.000
 7L6  H28  CAN  H27  106.54  3.000
 7L6  H28  CAN  NBC  111.40  3.000
 7L6  H27  CAN  NBC  108.76  3.000
 7L6  H28  CAN  CAL  108.94  3.000
 7L6  H27  CAN  CAL  109.45  3.000
 7L6  NBC  CAN  CAL  111.61  3.000
 7L6  H30  C1   H29  107.43  3.000
 7L6  H30  C1   NAR  110.50  3.000
 7L6  H29  C1   NAR  109.78  3.000
 7L6  H30  C1   C8   109.95  3.000
 7L6  H29  C1   C8   109.29  3.000
 7L6  NAR  C1   C8   109.84  3.000
 7L6  C3   O3   C8   110.67  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
 7L6  CONST_01  CAX  CAF  C5   C4      0.00   0.0  0
 7L6  CONST_02  N1   C6   C5   C4      0.00   0.0  0
 7L6  CONST_03  CAX  CAW  CAE  C4      0.00   0.0  0
 7L6  CONST_04  N1   C2   N3   C4      0.00   0.0  0
 7L6  CONST_05  CAW  CAX  CAF  C5      0.00   0.0  0
 7L6  CONST_06  CAW  CAE  C4   C5      0.00   0.0  0
 7L6  CONST_07  C2   N3   C4   C5      0.00   0.0  0
 7L6  CONST_08  C2   N1   C6   C5      0.00   0.0  0
 7L6  CONST_09  CAX  CAF  C5   C6    180.00   0.0  0
 7L6  CONST_10  CAE  C4   C5   C6    180.00   0.0  0
 7L6  CONST_11  N3   C4   C5   C6      0.00   0.0  0
 7L6  CONST_12  N3   C2   N1   C6      0.00   0.0  0
 7L6  CONST_13  CAF  C5   C6   N1    180.00   0.0  0
 7L6  CONST_14  CAF  C5   C4   N3    180.00   0.0  0
 7L6  CONST_15  CAW  CAE  C4   N3    180.00   0.0  0
 7L6  CONST_16  CAE  C4   N3   C2    180.00   0.0  0
 7L6  CONST_17  CAF  CAX  CAW  CAE     0.00   0.0  0
 7L6  CONST_18  CAF  C5   C4   CAE     0.00   0.0  0
 7L6  CONST_19  NAR  C2   N3   C4    180.00   0.0  0
 7L6  CONST_20  NAR  C2   N1   C6    180.00   0.0  0
 7L6  CONST_21  NAS  C6   C5   C4    180.00   0.0  0
 7L6  CONST_22  OAT  CAW  CAE  C4    180.00   0.0  0
 7L6  CONST_23  OAU  CAX  CAF  C5    180.00   0.0  0
 7L6  CONST_24  NAS  C6   N1   C2    180.00   0.0  0
 7L6  CONST_25  OAU  CAX  CAW  CAE   180.00   0.0  0
 7L6  CONST_26  CAF  CAX  CAW  OAT   180.00   0.0  0
 7L6  CONST_27  NAS  C6   C5   CAF     0.00   0.0  0
 7L6  CONST_28  CBB  NAS  C6   C5    180.00   0.0  0
 7L6  CONST_29  CBB  NAS  C6   N1      0.00   0.0  0
 7L6  CONST_30  H14  CAF  C5   C4    180.00   0.0  0
 7L6  CONST_31  H7   CAE  C4   C5    180.00   0.0  0
 7L6  CONST_32  H15  NAS  C6   C5      0.00   0.0  0
 7L6  Var_01    C2   NAR  C1   C8    149.10  30.0  1
 7L6  Var_02    CAJ  C3   O3   C8     59.05  30.0  1
 7L6  Var_03    C1   NAR  C2   N1    170.91  30.0  2
 7L6  Var_04    C1   C8   O3   C3    -58.82  30.0  1
 7L6  Var_05    O3   C8   C1   NAR    54.24  30.0  1
 7L6  Var_06    O3   C3   CAJ  NAR   -54.74  30.0  1
 7L6  Var_07    NBC  CAN  CAL  CBB    56.58  30.0  1
 7L6  Var_08    NBC  CAO  CAM  CBB   -57.04  30.0  1
 7L6  Var_09    CAO  NBC  CAN  CAL   -59.28  30.0  1
 7L6  Var_10    CAN  NBC  CAO  CAM    59.40  30.0  1
 7L6  Var_11    CAX  CAW  OAT  CAB  -178.76  30.0  2
 7L6  Var_12    CAF  CAX  OAU  CAC    -1.77  30.0  2
 7L6  Var_13    H24  CAD  NBC  CAO   -62.85  30.0  3
 7L6  Var_14    H8   CAB  OAT  CAW   -61.23  30.0  3
 7L6  Var_15    H11  CAC  OAU  CAX    62.35  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 7L6  chir_01  CBB  NAS  CAL  CAM  positiv

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
 7L6  plan-1  C6   0.020
 7L6  plan-1  NAS  0.020
 7L6  plan-1  CBB  0.020
 7L6  plan-1  H15  0.020
 7L6  plan-2  C4   0.020
 7L6  plan-2  C5   0.020
 7L6  plan-2  C6   0.020
 7L6  plan-2  N1   0.020
 7L6  plan-2  N3   0.020
 7L6  plan-2  NAR  0.020
 7L6  plan-2  C2   0.020
 7L6  plan-2  CAE  0.020
 7L6  plan-2  CAW  0.020
 7L6  plan-2  OAT  0.020
 7L6  plan-2  CAX  0.020
 7L6  plan-2  OAU  0.020
 7L6  plan-2  CAF  0.020
 7L6  plan-2  NAS  0.020
 7L6  plan-2  H7   0.020
 7L6  plan-2  H14  0.020

