# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 15:18:07 2022
#   Inital geometry file: a 109 line input string
#   Ligand name: 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2nc(C)nc(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
 S2Z  S2Z  6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine  ligand  45  24  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S2Z
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
 S2Z  C4   C  CR16  0  -0.472  -51.0917  -19.1774  -45.1668
 S2Z  C5   C  CR66  0  -0.004  -51.5439  -17.8483  -45.0120
 S2Z  C6   C  CR66  0   0.237  -51.1156  -16.8585  -45.9070
 S2Z  C7   C  CR6   0   0.526  -52.4383  -17.4025  -43.9840
 S2Z  C17  C  CH1   0  -0.150  -53.8691  -17.8722  -42.0422
 S2Z  C20  C  CR16  0  -0.312  -56.0765  -16.6684  -42.1769
 S2Z  C21  C  CR16  0  -0.240  -57.3749  -16.5341  -42.6521
 S2Z  C22  C  CR16  0  -0.269  -57.8707  -17.4353  -43.5848
 S2Z  C24  C  CR16  0  -0.305  -55.7644  -18.6026  -43.5545
 S2Z  C23  C  CR16  0  -0.239  -57.0598  -18.4694  -44.0352
 S2Z  C1   C  CR16  0  -0.473  -50.2266  -17.2094  -46.9456
 S2Z  C18  C  CR6   0   0.151  -55.2601  -17.7038  -42.6190
 S2Z  C3   C  CR6   0   0.340  -50.2342  -19.5110  -46.1812
 S2Z  C2   C  CR6   0   0.332  -49.7873  -18.5005  -47.0893
 S2Z  C9   C  CR6   0   0.327  -52.3488  -15.2811  -44.8401
 S2Z  C19  C  CH3   0  -0.669  -53.8643  -18.9233  -40.9385
 S2Z  C14  C  CH3   0  -0.441  -50.1439  -21.7886  -45.5596
 S2Z  C12  C  CH3   0  -0.439  -48.4574  -17.9832  -48.9707
 S2Z  N10  N  N     0  -0.484  -51.5245  -15.5652  -45.8132
 S2Z  N8   N  N     0  -0.489  -52.8260  -16.1427  -43.9251
 S2Z  N16  N  NH1   0  -0.677  -52.8937  -18.2472  -43.0447
 S2Z  O13  O  O2    0  -0.459  -49.7514  -20.7405  -46.4216
 S2Z  O11  O  O2    0  -0.451  -48.9461  -18.9269  -48.0362
 S2Z  H26  H  HCR6  0   0.280  -51.4239  -19.9480  -44.4849
 S2Z  H33  H  HCH3  0   0.241  -52.4055  -13.2337  -45.4787
 S2Z  H34  H  HCH3  0   0.247  -53.9157  -13.8259  -44.7681
 S2Z  H35  H  HCH3  0   0.247  -52.5515  -13.4638  -43.7292
 S2Z  H37  H  HCH1  0   0.259  -53.5615  -16.9164  -41.6120
 S2Z  H41  H  HCR6  0   0.246  -55.6919  -15.9572  -41.4546
 S2Z  H42  H  HCR6  0   0.251  -57.9961  -15.7210  -42.2984
 S2Z  H43  H  HCR6  0   0.252  -58.8802  -17.3312  -43.9612
 S2Z  H45  H  HCR6  0   0.244  -55.1435  -19.4125  -43.9200
 S2Z  H44  H  HCR6  0   0.251  -57.4371  -19.1750  -44.7645
 S2Z  H25  H  HCR6  0   0.281  -49.9105  -16.4236  -47.6181
 S2Z  H40  H  HCH3  0   0.248  -54.5759  -18.6538  -40.1599
 S2Z  H38  H  HCH3  0   0.233  -54.1480  -19.9036  -41.3265
 S2Z  H39  H  HCH3  0   0.244  -52.8765  -19.0044  -40.4838
 S2Z  H30  H  HCH3  0   0.263  -49.6566  -22.6886  -45.9259
 S2Z  H31  H  HCH3  0   0.230  -49.8262  -21.6088  -44.5289
 S2Z  H32  H  HCH3  0   0.230  -51.2263  -21.9428  -45.5727
 S2Z  H27  H  HCH3  0   0.264  -47.8055  -18.5296  -49.6472
 S2Z  H28  H  HCH3  0   0.233  -49.2659  -17.5277  -49.5477
 S2Z  H29  H  HCH3  0   0.233  -47.8808  -17.1925  -48.4840
 S2Z  H36  H  HNH1  0   0.412  -52.6571  -19.2227  -43.1089
 S2Z  C15  C  CH3   0  -0.729  -52.8274  -13.8692  -44.7040

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
 S2Z  C12  O11  single    1.415  0.020  1.415
 S2Z  O11  C2   single    1.336  0.020  1.336
 S2Z  C2   C1   aromatic  1.371  0.020  1.371
 S2Z  C2   C3   aromatic  1.430  0.020  1.430
 S2Z  C1   C6   aromatic  1.411  0.020  1.411
 S2Z  O13  C3   single    1.343  0.020  1.343
 S2Z  O13  C14  single    1.413  0.020  1.413
 S2Z  C3   C4   aromatic  1.370  0.020  1.370
 S2Z  C6   N10  aromatic  1.360  0.020  1.360
 S2Z  C6   C5   aromatic  1.401  0.020  1.401
 S2Z  N10  C9   aromatic  1.307  0.020  1.307
 S2Z  C4   C5   aromatic  1.412  0.020  1.412
 S2Z  C5   C7   aromatic  1.434  0.020  1.434
 S2Z  C9   C15  single    1.497  0.020  1.497
 S2Z  C9   N8   aromatic  1.344  0.020  1.344
 S2Z  C7   N8   aromatic  1.319  0.020  1.319
 S2Z  C7   N16  single    1.343  0.020  1.343
 S2Z  C22  C23  aromatic  1.389  0.020  1.389
 S2Z  C22  C21  aromatic  1.388  0.020  1.388
 S2Z  C23  C24  aromatic  1.388  0.020  1.388
 S2Z  C21  C20  aromatic  1.389  0.020  1.389
 S2Z  N16  C17  single    1.448  0.020  1.448
 S2Z  C24  C18  aromatic  1.392  0.020  1.392
 S2Z  C20  C18  aromatic  1.391  0.020  1.391
 S2Z  C18  C17  single    1.515  0.020  1.515
 S2Z  C17  C19  single    1.524  0.020  1.524
 S2Z  C4   H26  single    0.930  0.020  1.080
 S2Z  C15  H33  single    0.970  0.020  1.090
 S2Z  C15  H34  single    0.970  0.020  1.090
 S2Z  C15  H35  single    0.970  0.020  1.090
 S2Z  C17  H37  single    0.970  0.020  1.090
 S2Z  C20  H41  single    0.930  0.020  1.080
 S2Z  C21  H42  single    0.930  0.020  1.080
 S2Z  C22  H43  single    0.930  0.020  1.080
 S2Z  C24  H45  single    0.930  0.020  1.080
 S2Z  C23  H44  single    0.930  0.020  1.080
 S2Z  C1   H25  single    0.930  0.020  1.080
 S2Z  C19  H40  single    0.970  0.020  1.090
 S2Z  C19  H38  single    0.970  0.020  1.090
 S2Z  C19  H39  single    0.970  0.020  1.090
 S2Z  C14  H30  single    0.970  0.020  1.090
 S2Z  C14  H31  single    0.970  0.020  1.090
 S2Z  C14  H32  single    0.970  0.020  1.090
 S2Z  C12  H27  single    0.970  0.020  1.090
 S2Z  C12  H28  single    0.970  0.020  1.090
 S2Z  C12  H29  single    0.970  0.020  1.090
 S2Z  N16  H36  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
 S2Z  H26  C4   C3   119.07  3.000
 S2Z  H26  C4   C5   120.21  3.000
 S2Z  C3   C4   C5   120.72  3.000
 S2Z  C7   C5   C6   115.40  3.000
 S2Z  C7   C5   C4   124.81  3.000
 S2Z  C6   C5   C4   119.79  3.000
 S2Z  N10  C6   C1   118.47  3.000
 S2Z  N10  C6   C5   122.41  3.000
 S2Z  C1   C6   C5   119.13  3.000
 S2Z  N16  C7   N8   118.01  3.000
 S2Z  N16  C7   C5   121.17  3.000
 S2Z  N8   C7   C5   120.81  3.000
 S2Z  H37  C17  N16  108.04  3.000
 S2Z  H37  C17  C19  108.50  3.000
 S2Z  N16  C17  C19  108.70  3.000
 S2Z  H37  C17  C18  108.13  3.000
 S2Z  C19  C17  C18  110.80  3.000
 S2Z  N16  C17  C18  112.56  3.000
 S2Z  H41  C20  C18  119.47  3.000
 S2Z  H41  C20  C21  119.74  3.000
 S2Z  C18  C20  C21  120.79  3.000
 S2Z  H42  C21  C22  120.13  3.000
 S2Z  H42  C21  C20  119.81  3.000
 S2Z  C22  C21  C20  120.05  3.000
 S2Z  H43  C22  C23  120.21  3.000
 S2Z  H43  C22  C21  120.28  3.000
 S2Z  C23  C22  C21  119.51  3.000
 S2Z  H45  C24  C18  120.11  3.000
 S2Z  H45  C24  C23  119.31  3.000
 S2Z  C18  C24  C23  120.59  3.000
 S2Z  H44  C23  C24  119.73  3.000
 S2Z  H44  C23  C22  120.01  3.000
 S2Z  C24  C23  C22  120.26  3.000
 S2Z  H25  C1   C2   121.68  3.000
 S2Z  H25  C1   C6   117.45  3.000
 S2Z  C2   C1   C6   120.86  3.000
 S2Z  C24  C18  C20  118.80  3.000
 S2Z  C20  C18  C17  120.04  3.000
 S2Z  C24  C18  C17  121.11  3.000
 S2Z  O13  C3   C2   114.90  3.000
 S2Z  O13  C3   C4   125.51  3.000
 S2Z  C2   C3   C4   119.59  3.000
 S2Z  O11  C2   C3   114.90  3.000
 S2Z  C3   C2   C1   119.91  3.000
 S2Z  O11  C2   C1   125.19  3.000
 S2Z  N8   C9   N10  126.27  3.000
 S2Z  N8   C9   C15  115.41  3.000
 S2Z  N10  C9   C15  118.32  3.000
 S2Z  H39  C19  H38  108.47  3.000
 S2Z  H39  C19  H40  108.20  3.000
 S2Z  H38  C19  H40  107.85  3.000
 S2Z  H39  C19  C17  110.86  3.000
 S2Z  H38  C19  C17  111.17  3.000
 S2Z  H40  C19  C17  110.19  3.000
 S2Z  H32  C14  H31  108.80  3.000
 S2Z  H32  C14  H30  108.85  3.000
 S2Z  H31  C14  H30  108.87  3.000
 S2Z  H32  C14  O13  111.86  3.000
 S2Z  H31  C14  O13  111.87  3.000
 S2Z  H30  C14  O13  106.50  3.000
 S2Z  H29  C12  H28  108.90  3.000
 S2Z  H29  C12  H27  108.93  3.000
 S2Z  H28  C12  H27  108.94  3.000
 S2Z  H29  C12  O11  111.75  3.000
 S2Z  H28  C12  O11  111.79  3.000
 S2Z  H27  C12  O11  106.44  3.000
 S2Z  C9   N10  C6   116.61  3.000
 S2Z  C9   N8   C7   118.50  3.000
 S2Z  H36  N16  C17  116.99  3.000
 S2Z  H36  N16  C7   119.05  3.000
 S2Z  C17  N16  C7   123.36  3.000
 S2Z  C14  O13  C3   118.05  3.000
 S2Z  C12  O11  C2   118.20  3.000
 S2Z  H35  C15  H34  106.85  3.000
 S2Z  H35  C15  H33  108.74  3.000
 S2Z  H34  C15  H33  108.79  3.000
 S2Z  H35  C15  C9   110.53  3.000
 S2Z  H34  C15  C9   110.55  3.000
 S2Z  H33  C15  C9   111.25  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
 S2Z  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 S2Z  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 S2Z  CONST_03  N10  C6   C5   C4    180.00   0.0  0
 S2Z  CONST_04  N8   C7   C5   C4    180.00   0.0  0
 S2Z  CONST_05  C2   C1   C6   C5      0.00   0.0  0
 S2Z  CONST_06  C9   N10  C6   C5      0.00   0.0  0
 S2Z  CONST_07  C2   C3   C4   C5      0.00   0.0  0
 S2Z  CONST_08  C9   N8   C7   C5      0.00   0.0  0
 S2Z  CONST_09  C3   C2   C1   C6      0.00   0.0  0
 S2Z  CONST_10  N8   C9   N10  C6      0.00   0.0  0
 S2Z  CONST_11  C3   C4   C5   C6      0.00   0.0  0
 S2Z  CONST_12  N8   C7   C5   C6      0.00   0.0  0
 S2Z  CONST_13  C1   C6   C5   C7    180.00   0.0  0
 S2Z  CONST_14  N10  C6   C5   C7      0.00   0.0  0
 S2Z  CONST_15  C3   C4   C5   C7    180.00   0.0  0
 S2Z  CONST_16  N10  C9   N8   C7      0.00   0.0  0
 S2Z  CONST_17  C23  C22  C21  C20     0.00   0.0  0
 S2Z  CONST_18  C23  C24  C18  C20     0.00   0.0  0
 S2Z  CONST_19  C24  C23  C22  C21     0.00   0.0  0
 S2Z  CONST_20  C24  C18  C20  C21     0.00   0.0  0
 S2Z  CONST_21  C18  C24  C23  C22     0.00   0.0  0
 S2Z  CONST_22  C18  C20  C21  C22     0.00   0.0  0
 S2Z  CONST_23  C9   N10  C6   C1    180.00   0.0  0
 S2Z  CONST_24  N10  C6   C1   C2    180.00   0.0  0
 S2Z  CONST_25  O11  C2   C3   C4    180.00   0.0  0
 S2Z  CONST_26  N16  C7   C5   C4      0.00   0.0  0
 S2Z  CONST_27  O13  C3   C4   C5    180.00   0.0  0
 S2Z  CONST_28  O11  C2   C1   C6    180.00   0.0  0
 S2Z  CONST_29  C15  C9   N10  C6    180.00   0.0  0
 S2Z  CONST_30  N16  C7   C5   C6    180.00   0.0  0
 S2Z  CONST_31  C15  C9   N8   C7    180.00   0.0  0
 S2Z  CONST_32  C23  C24  C18  C17   180.00   0.0  0
 S2Z  CONST_33  C21  C20  C18  C17   180.00   0.0  0
 S2Z  CONST_34  O13  C3   C2   C1    180.00   0.0  0
 S2Z  CONST_35  N16  C7   N8   C9    180.00   0.0  0
 S2Z  CONST_36  H25  C1   C6   C5    180.00   0.0  0
 S2Z  CONST_37  H26  C4   C5   C6    180.00   0.0  0
 S2Z  CONST_38  H43  C22  C21  C20   180.00   0.0  0
 S2Z  CONST_39  H45  C24  C18  C20   180.00   0.0  0
 S2Z  CONST_40  H44  C23  C22  C21   180.00   0.0  0
 S2Z  CONST_41  H41  C20  C21  C22   180.00   0.0  0
 S2Z  CONST_42  H42  C21  C22  C23   180.00   0.0  0
 S2Z  CONST_43  C17  N16  C7   C5    180.00   0.0  0
 S2Z  CONST_44  N8   C7   N16  C17     0.00   0.0  0
 S2Z  CONST_45  H36  N16  C7   C5      0.00   0.0  0
 S2Z  Var_01    H33  C15  C9   N10     0.27  30.0  2
 S2Z  Var_02    H30  C14  O13  C3    179.59  30.0  3
 S2Z  Var_03    H27  C12  O11  C2   -179.59  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
 S2Z  chir_01  C17  N16  C18  C19  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
 S2Z  plan-1  C17  0.020
 S2Z  plan-1  C20  0.020
 S2Z  plan-1  C21  0.020
 S2Z  plan-1  C22  0.020
 S2Z  plan-1  C24  0.020
 S2Z  plan-1  C23  0.020
 S2Z  plan-1  C18  0.020
 S2Z  plan-1  H41  0.020
 S2Z  plan-1  H42  0.020
 S2Z  plan-1  H43  0.020
 S2Z  plan-1  H45  0.020
 S2Z  plan-1  H44  0.020
 S2Z  plan-2  C4   0.020
 S2Z  plan-2  C5   0.020
 S2Z  plan-2  C6   0.020
 S2Z  plan-2  C7   0.020
 S2Z  plan-2  C1   0.020
 S2Z  plan-2  C3   0.020
 S2Z  plan-2  C2   0.020
 S2Z  plan-2  C9   0.020
 S2Z  plan-2  N10  0.020
 S2Z  plan-2  N8   0.020
 S2Z  plan-2  N16  0.020
 S2Z  plan-2  O13  0.020
 S2Z  plan-2  O11  0.020
 S2Z  plan-2  H26  0.020
 S2Z  plan-2  H25  0.020
 S2Z  plan-2  C15  0.020
 S2Z  plan-3  C7   0.020
 S2Z  plan-3  C17  0.020
 S2Z  plan-3  N16  0.020
 S2Z  plan-3  H36  0.020

