# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 13:27:29 2021
#   Inital geometry file: a 103 line input string
#   Ligand name: 6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1OC
#
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
 LBK  LBK  6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine  ligand  42  23  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LBK
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
 LBK  C4   C  CR16  0  -0.473  -51.3230  20.4541  -45.1586
 LBK  C5   C  CR16  0  -0.469  -50.8016  22.3516  -47.1393
 LBK  C10  C  CR6   0   0.335  -50.1592  21.1412  -47.1671
 LBK  C15  C  CR6   0   0.166  -55.6550  21.5988  -42.6217
 LBK  C17  C  CH3   0  -0.444  -49.9265  18.0230  -45.2966
 LBK  C20  C  CR16  0  -0.306  -56.1059  20.5882  -43.4652
 LBK  C21  C  CR16  0  -0.243  -57.8735  22.5562  -42.6359
 LBK  C22  C  CR16  0  -0.242  -57.4268  20.5609  -43.8919
 LBK  C1   C  CR66  0  -0.005  -51.9884  21.6999  -45.1236
 LBK  C11  C  CR16  0   0.029  -53.1731  24.0970  -45.1592
 LBK  C12  C  CH1   0  -0.151  -54.2362  21.6032  -42.0933
 LBK  C16  C  CH3   0  -0.675  -54.0914  20.6205  -40.9363
 LBK  C18  C  CH3   0  -0.440  -48.9282  21.6784  -49.1101
 LBK  C19  C  CR16  0  -0.312  -56.5502  22.5817  -42.2154
 LBK  C2   C  CR66  0   0.237  -51.7272  22.6552  -46.1179
 LBK  C23  C  CR16  0  -0.272  -58.3163  21.5446  -43.4777
 LBK  C3   C  CR6   0   0.534  -52.9367  22.0876  -44.1205
 LBK  C9   C  CR6   0   0.344  -50.4255  20.1687  -46.1524
 LBK  N6   N  N     0  -0.470  -52.3348  23.8718  -46.1316
 LBK  N7   N  NH1   0  -0.677  -53.2622  21.2662  -43.1112
 LBK  N8   N  N     0  -0.472  -53.5106  23.2790  -44.1576
 LBK  O13  O  O2    0  -0.460  -49.7381  19.0243  -46.2776
 LBK  O14  O  O2    0  -0.453  -49.2672  20.7615  -48.0856
 LBK  H25  H  HCR6  0   0.279  -51.5116  19.7134  -44.3939
 LBK  H26  H  HCR6  0   0.284  -50.6208  23.1076  -47.8912
 LBK  H32  H  HCH3  0   0.265  -49.2690  17.2005  -45.5653
 LBK  H33  H  HCH3  0   0.232  -49.6612  18.3793  -44.2977
 LBK  H34  H  HCH3  0   0.232  -50.9574  17.6595  -45.2795
 LBK  H39  H  HCR6  0   0.242  -55.4239  19.8161  -43.8022
 LBK  H40  H  HCR6  0   0.253  -58.5567  23.3307  -42.3114
 LBK  H41  H  HCR6  0   0.253  -57.7624  19.7678  -44.5481
 LBK  H28  H  HCR6  0   0.242  -53.6646  25.0656  -45.1524
 LBK  H24  H  HCH1  0   0.260  -54.0136  22.6083  -41.7269
 LBK  H31  H  HCH3  0   0.251  -54.7953  20.8693  -40.1437
 LBK  H29  H  HCH3  0   0.233  -54.2991  19.5988  -41.2610
 LBK  H30  H  HCH3  0   0.247  -53.0841  20.6542  -40.5195
 LBK  H35  H  HCH3  0   0.265  -48.1869  21.1835  -49.7317
 LBK  H36  H  HCH3  0   0.234  -49.7932  21.9351  -49.7263
 LBK  H37  H  HCH3  0   0.234  -48.4964  22.5966  -48.7042
 LBK  H38  H  HCR6  0   0.246  -56.2080  23.3809  -41.5673
 LBK  H42  H  HCR6  0   0.253  -59.3456  21.5243  -43.8117
 LBK  H27  H  HNH1  0   0.411  -52.8605  20.3451  -43.0772

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
 LBK  C18  O14  single    1.416  0.020  1.416
 LBK  O14  C10  single    1.336  0.020  1.336
 LBK  C10  C5   aromatic  1.371  0.020  1.371
 LBK  C10  C9   aromatic  1.430  0.020  1.430
 LBK  C5   C2   aromatic  1.411  0.020  1.411
 LBK  O13  C9   single    1.341  0.020  1.341
 LBK  O13  C17  single    1.414  0.020  1.414
 LBK  C9   C4   aromatic  1.369  0.020  1.369
 LBK  C2   N6   aromatic  1.360  0.020  1.360
 LBK  C2   C1   aromatic  1.403  0.020  1.403
 LBK  N6   C11  aromatic  1.304  0.020  1.304
 LBK  C4   C1   aromatic  1.413  0.020  1.413
 LBK  C1   C3   aromatic  1.434  0.020  1.434
 LBK  C11  N8   aromatic  1.337  0.020  1.337
 LBK  C3   N8   aromatic  1.323  0.020  1.323
 LBK  C3   N7   single    1.341  0.020  1.341
 LBK  C23  C21  aromatic  1.389  0.020  1.389
 LBK  C23  C22  aromatic  1.389  0.020  1.389
 LBK  C21  C19  aromatic  1.389  0.020  1.389
 LBK  C22  C20  aromatic  1.388  0.020  1.388
 LBK  N7   C12  single    1.449  0.020  1.449
 LBK  C19  C15  aromatic  1.390  0.020  1.390
 LBK  C20  C15  aromatic  1.391  0.020  1.391
 LBK  C15  C12  single    1.514  0.020  1.514
 LBK  C12  C16  single    1.525  0.020  1.525
 LBK  C4   H25  single    0.930  0.020  1.080
 LBK  C5   H26  single    0.930  0.020  1.080
 LBK  C17  H32  single    0.970  0.020  1.090
 LBK  C17  H33  single    0.970  0.020  1.090
 LBK  C17  H34  single    0.970  0.020  1.090
 LBK  C20  H39  single    0.930  0.020  1.080
 LBK  C21  H40  single    0.930  0.020  1.080
 LBK  C22  H41  single    0.930  0.020  1.080
 LBK  C11  H28  single    0.930  0.020  1.080
 LBK  C12  H24  single    0.970  0.020  1.090
 LBK  C16  H31  single    0.970  0.020  1.090
 LBK  C16  H29  single    0.970  0.020  1.090
 LBK  C16  H30  single    0.970  0.020  1.090
 LBK  C18  H35  single    0.970  0.020  1.090
 LBK  C18  H36  single    0.970  0.020  1.090
 LBK  C18  H37  single    0.970  0.020  1.090
 LBK  C19  H38  single    0.930  0.020  1.080
 LBK  C23  H42  single    0.930  0.020  1.080
 LBK  N7   H27  single    0.860  0.020  1.020

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
 LBK  H25  C4   C9   119.01  3.000
 LBK  H25  C4   C1   120.29  3.000
 LBK  C9   C4   C1   120.70  3.000
 LBK  H26  C5   C2   117.54  3.000
 LBK  H26  C5   C10  121.66  3.000
 LBK  C2   C5   C10  120.80  3.000
 LBK  O14  C10  C9   114.77  3.000
 LBK  C9   C10  C5   119.92  3.000
 LBK  O14  C10  C5   125.31  3.000
 LBK  C19  C15  C12  119.96  3.000
 LBK  C12  C15  C20  121.15  3.000
 LBK  C19  C15  C20  118.82  3.000
 LBK  H34  C17  H33  108.83  3.000
 LBK  H34  C17  H32  108.83  3.000
 LBK  H33  C17  H32  109.01  3.000
 LBK  H34  C17  O13  111.83  3.000
 LBK  H33  C17  O13  111.76  3.000
 LBK  H32  C17  O13  106.49  3.000
 LBK  H39  C20  C22  119.27  3.000
 LBK  H39  C20  C15  120.13  3.000
 LBK  C22  C20  C15  120.59  3.000
 LBK  H40  C21  C23  120.11  3.000
 LBK  H40  C21  C19  119.83  3.000
 LBK  C23  C21  C19  120.05  3.000
 LBK  H41  C22  C23  120.06  3.000
 LBK  H41  C22  C20  119.71  3.000
 LBK  C23  C22  C20  120.23  3.000
 LBK  C3   C1   C2   115.77  3.000
 LBK  C3   C1   C4   124.56  3.000
 LBK  C2   C1   C4   119.67  3.000
 LBK  H28  C11  N8   115.27  3.000
 LBK  H28  C11  N6   116.73  3.000
 LBK  N8   C11  N6   128.00  3.000
 LBK  H24  C12  N7   108.22  3.000
 LBK  H24  C12  C16  108.60  3.000
 LBK  N7   C12  C16  108.62  3.000
 LBK  H24  C12  C15  108.10  3.000
 LBK  C16  C12  C15  110.61  3.000
 LBK  N7   C12  C15  112.59  3.000
 LBK  H30  C16  H29  108.55  3.000
 LBK  H30  C16  H31  108.17  3.000
 LBK  H29  C16  H31  107.90  3.000
 LBK  H30  C16  C12  110.96  3.000
 LBK  H29  C16  C12  111.05  3.000
 LBK  H31  C16  C12  110.10  3.000
 LBK  H37  C18  H36  108.96  3.000
 LBK  H37  C18  H35  109.00  3.000
 LBK  H36  C18  H35  108.93  3.000
 LBK  H37  C18  O14  111.71  3.000
 LBK  H36  C18  O14  111.76  3.000
 LBK  H35  C18  O14  106.40  3.000
 LBK  H38  C19  C21  119.68  3.000
 LBK  H38  C19  C15  119.51  3.000
 LBK  C21  C19  C15  120.80  3.000
 LBK  N6   C2   C1   122.21  3.000
 LBK  C1   C2   C5   119.23  3.000
 LBK  N6   C2   C5   118.56  3.000
 LBK  H42  C23  C22  120.23  3.000
 LBK  H42  C23  C21  120.26  3.000
 LBK  C22  C23  C21  119.50  3.000
 LBK  N8   C3   N7   117.86  3.000
 LBK  N7   C3   C1   121.42  3.000
 LBK  N8   C3   C1   120.72  3.000
 LBK  O13  C9   C10  114.75  3.000
 LBK  O13  C9   C4   125.57  3.000
 LBK  C10  C9   C4   119.68  3.000
 LBK  C2   N6   C11  115.75  3.000
 LBK  H27  N7   C3   119.31  3.000
 LBK  H27  N7   C12  117.26  3.000
 LBK  C3   N7   C12  123.32  3.000
 LBK  C3   N8   C11  117.56  3.000
 LBK  C9   O13  C17  118.11  3.000
 LBK  C18  O14  C10  118.26  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
 LBK  CONST_01  C5   C10  C9   C4      0.00   0.0  0
 LBK  CONST_02  C5   C2   C1   C4      0.00   0.0  0
 LBK  CONST_03  N6   C2   C1   C4    180.00   0.0  0
 LBK  CONST_04  N8   C3   C1   C4    180.00   0.0  0
 LBK  CONST_05  C11  N6   C2   C5    180.00   0.0  0
 LBK  CONST_06  C3   C1   C2   C5    180.00   0.0  0
 LBK  CONST_07  N6   C2   C5   C10   180.00   0.0  0
 LBK  CONST_08  C1   C2   C5   C10     0.00   0.0  0
 LBK  CONST_09  C1   C4   C9   C10     0.00   0.0  0
 LBK  CONST_10  C23  C21  C19  C15     0.00   0.0  0
 LBK  CONST_11  C23  C22  C20  C15     0.00   0.0  0
 LBK  CONST_12  C21  C23  C22  C20     0.00   0.0  0
 LBK  CONST_13  C21  C19  C15  C20     0.00   0.0  0
 LBK  CONST_14  C19  C21  C23  C22     0.00   0.0  0
 LBK  CONST_15  C19  C15  C20  C22     0.00   0.0  0
 LBK  CONST_16  C11  N6   C2   C1      0.00   0.0  0
 LBK  CONST_17  C11  N8   C3   C1      0.00   0.0  0
 LBK  CONST_18  C9   C10  C5   C2      0.00   0.0  0
 LBK  CONST_19  N8   C11  N6   C2      0.00   0.0  0
 LBK  CONST_20  C9   C4   C1   C2      0.00   0.0  0
 LBK  CONST_21  N8   C3   C1   C2      0.00   0.0  0
 LBK  CONST_22  N6   C2   C1   C3      0.00   0.0  0
 LBK  CONST_23  C9   C4   C1   C3    180.00   0.0  0
 LBK  CONST_24  N6   C11  N8   C3      0.00   0.0  0
 LBK  CONST_25  O14  C10  C9   C4    180.00   0.0  0
 LBK  CONST_26  N7   C3   C1   C4      0.00   0.0  0
 LBK  CONST_27  O13  C9   C10  C5    180.00   0.0  0
 LBK  CONST_28  C12  C15  C19  C21   180.00   0.0  0
 LBK  CONST_29  C12  C15  C20  C22   180.00   0.0  0
 LBK  CONST_30  O13  C9   C4   C1    180.00   0.0  0
 LBK  CONST_31  N7   C3   N8   C11   180.00   0.0  0
 LBK  CONST_32  O14  C10  C5   C2    180.00   0.0  0
 LBK  CONST_33  N7   C3   C1   C2    180.00   0.0  0
 LBK  CONST_34  H25  C4   C9   C10   180.00   0.0  0
 LBK  CONST_35  H40  C21  C19  C15   180.00   0.0  0
 LBK  CONST_36  H41  C22  C20  C15   180.00   0.0  0
 LBK  CONST_37  H42  C23  C22  C20   180.00   0.0  0
 LBK  CONST_38  H38  C19  C15  C20   180.00   0.0  0
 LBK  CONST_39  H26  C5   C2   C1    180.00   0.0  0
 LBK  CONST_40  H39  C20  C15  C19   180.00   0.0  0
 LBK  CONST_41  H28  C11  N6   C2    180.00   0.0  0
 LBK  CONST_42  C12  N7   C3   C1    180.00   0.0  0
 LBK  CONST_43  N8   C3   N7   C12     0.00   0.0  0
 LBK  CONST_44  H27  N7   C3   C1      0.00   0.0  0
 LBK  Var_01    C9   C10  O14  C18  -178.76  30.0  2
 LBK  Var_02    H35  C18  O14  C10   179.14  30.0  3
 LBK  Var_03    H32  C17  O13  C9   -178.61  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
 LBK  chir_01  C12  N7  C15  C16  negativ

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
 LBK  plan-1  C15  0.020
 LBK  plan-1  C20  0.020
 LBK  plan-1  C21  0.020
 LBK  plan-1  C22  0.020
 LBK  plan-1  C12  0.020
 LBK  plan-1  C19  0.020
 LBK  plan-1  C23  0.020
 LBK  plan-1  H39  0.020
 LBK  plan-1  H40  0.020
 LBK  plan-1  H41  0.020
 LBK  plan-1  H38  0.020
 LBK  plan-1  H42  0.020
 LBK  plan-2  C4   0.020
 LBK  plan-2  C5   0.020
 LBK  plan-2  C10  0.020
 LBK  plan-2  C1   0.020
 LBK  plan-2  C11  0.020
 LBK  plan-2  C2   0.020
 LBK  plan-2  C3   0.020
 LBK  plan-2  C9   0.020
 LBK  plan-2  N6   0.020
 LBK  plan-2  N7   0.020
 LBK  plan-2  N8   0.020
 LBK  plan-2  O13  0.020
 LBK  plan-2  O14  0.020
 LBK  plan-2  H25  0.020
 LBK  plan-2  H26  0.020
 LBK  plan-2  H28  0.020
 LBK  plan-3  C12  0.020
 LBK  plan-3  C3   0.020
 LBK  plan-3  N7   0.020
 LBK  plan-3  H27  0.020

