# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 05:19:56 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2c(N[C@@H](C)Cc3[nH]nc(C)c3)ncnc2c1OC
#
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
 0NY  0NY  7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine  ligand  45  24  .  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_0NY
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
 0NY  C1   C  CR66  0   0.176   1.9908   0.7567   0.4935
 0NY  C2   C  CR66  0  -0.025   0.8987   0.4124  -0.3331
 0NY  C3   C  CR6   0   0.549  -0.2548   1.2705  -0.2370
 0NY  N1   N  N     0  -0.491  -0.2587   2.3017   0.5920
 0NY  C4   C  CR16  0   0.038   0.8402   2.5080   1.3269
 0NY  N2   N  N     0  -0.458   1.9483   1.8256   1.3358
 0NY  C5   C  CR6   0   0.325   3.2401  -1.1281  -0.3855
 0NY  C6   C  CR16  0  -0.390   2.1398  -1.4702  -1.1932
 0NY  C7   C  CR16  0  -0.313   0.9964  -0.7111  -1.1641
 0NY  C8   C  CR6   0   0.203   3.1578  -0.0298   0.4605
 0NY  O1   O  O2    0  -0.478   4.2038   0.2684   1.2690
 0NY  C9   C  CH3   0  -0.410   5.0806   1.2605   0.7522
 0NY  O2   O  O2    0  -0.455   4.3931  -1.8078  -0.3638
 0NY  C10  C  CH3   0  -0.441   4.5241  -2.9609  -1.1756
 0NY  N3   N  NH1   0  -0.661  -1.3450   1.0405  -0.9736
 0NY  C11  C  CH1   0  -0.078  -2.5505   1.8467  -0.9329
 0NY  C12  C  CH3   0  -0.656  -2.4864   3.0038  -1.9203
 0NY  C13  C  CH2   0  -0.551  -3.7604   0.9485  -1.2132
 0NY  C14  C  CR5   0   0.449  -3.8520  -0.2152  -0.2895
 0NY  N4   N  NR15  0  -0.492  -4.1960  -0.1028   1.0067
 0NY  N5   N  N     0  -0.299  -4.1708  -1.2628   1.6622
 0NY  C15  C  CR5   0   0.245  -3.7961  -2.1601   0.7678
 0NY  C16  C  CR15  0  -0.555  -3.5805  -1.5504  -0.4852
 0NY  C17  C  CH3   0  -0.736  -3.6499  -3.5994   1.1266
 0NY  H1   H  HCR6  0   0.245   0.7907   3.3619   1.9965
 0NY  H2   H  HCR6  0   0.293   2.1806  -2.3281  -1.8494
 0NY  H3   H  HCR6  0   0.254   0.1786  -1.0138  -1.8049
 0NY  H4   H  HCH3  0   0.237   5.8874   1.3828   1.4726
 0NY  H5   H  HCH3  0   0.220   5.5104   0.9593  -0.2067
 0NY  H6   H  HCH3  0   0.224   4.5720   2.2185   0.6274
 0NY  H7   H  HCH3  0   0.233   4.4283  -2.7262  -2.2384
 0NY  H8   H  HCH3  0   0.264   5.5220  -3.3508  -0.9927
 0NY  H9   H  HCH3  0   0.233   3.7930  -3.7290  -0.9124
 0NY  H10  H  HNH1  0   0.405  -1.3188   0.3024  -1.6571
 0NY  H11  H  HCH1  0   0.257  -2.6349   2.2493   0.0771
 0NY  H12  H  HCH3  0   0.234  -3.3884   3.6133  -1.8564
 0NY  H13  H  HCH3  0   0.243  -1.6313   3.6455  -1.7105
 0NY  H14  H  HCH3  0   0.226  -2.3966   2.6368  -2.9441
 0NY  H15  H  HCH2  0   0.277  -4.6616   1.5631  -1.1504
 0NY  H16  H  HCH2  0   0.266  -3.7137   0.5773  -2.2400
 0NY  H17  H  HNR5  0   0.411  -4.4654   0.7365   1.4949
 0NY  H18  H  HCR5  0   0.254  -3.2672  -2.0187  -1.4048
 0NY  H19  H  HCH3  0   0.243  -2.6341  -3.9529   0.9436
 0NY  H20  H  HCH3  0   0.243  -3.8785  -3.7623   2.1787
 0NY  H21  H  HCH3  0   0.243  -4.3194  -4.2262   0.5360

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
 0NY  C9   O1   single    1.421  0.020  1.421
 0NY  O1   C8   single    1.355  0.020  1.355
 0NY  O2   C10  single    1.416  0.020  1.416
 0NY  O2   C5   single    1.339  0.020  1.339
 0NY  C8   C5   aromatic  1.389  0.020  1.389
 0NY  C8   C1   aromatic  1.408  0.020  1.408
 0NY  C5   C6   aromatic  1.407  0.020  1.407
 0NY  N2   C1   aromatic  1.362  0.020  1.362
 0NY  N2   C4   aromatic  1.301  0.020  1.301
 0NY  C1   C2   aromatic  1.412  0.020  1.412
 0NY  C6   C7   aromatic  1.373  0.020  1.373
 0NY  C4   N1   aromatic  1.338  0.020  1.338
 0NY  C2   C7   aromatic  1.401  0.020  1.401
 0NY  C2   C3   aromatic  1.441  0.020  1.441
 0NY  C17  C15  single    1.491  0.020  1.491
 0NY  N1   C3   aromatic  1.323  0.020  1.323
 0NY  C3   N3   single    1.336  0.020  1.336
 0NY  C15  C16  aromatic  1.410  0.020  1.410
 0NY  C15  N5   aromatic  1.321  0.020  1.321
 0NY  C16  C14  aromatic  1.377  0.020  1.377
 0NY  N3   C11  single    1.451  0.020  1.451
 0NY  N5   N4   aromatic  1.333  0.020  1.333
 0NY  C14  N4   aromatic  1.346  0.020  1.346
 0NY  C14  C13  single    1.489  0.020  1.489
 0NY  C11  C13  single    1.533  0.020  1.533
 0NY  C11  C12  single    1.522  0.020  1.522
 0NY  C4   H1   single    0.930  0.020  1.080
 0NY  C6   H2   single    0.930  0.020  1.080
 0NY  C7   H3   single    0.930  0.020  1.080
 0NY  C9   H4   single    0.970  0.020  1.090
 0NY  C9   H5   single    0.970  0.020  1.090
 0NY  C9   H6   single    0.970  0.020  1.090
 0NY  C10  H7   single    0.970  0.020  1.090
 0NY  C10  H8   single    0.970  0.020  1.090
 0NY  C10  H9   single    0.970  0.020  1.090
 0NY  N3   H10  single    0.860  0.020  1.020
 0NY  C11  H11  single    0.970  0.020  1.090
 0NY  C12  H12  single    0.970  0.020  1.090
 0NY  C12  H13  single    0.970  0.020  1.090
 0NY  C12  H14  single    0.970  0.020  1.090
 0NY  C13  H15  single    0.970  0.020  1.090
 0NY  C13  H16  single    0.970  0.020  1.090
 0NY  N4   H17  single    0.860  0.020  1.020
 0NY  C16  H18  single    0.930  0.020  1.080
 0NY  C17  H19  single    0.970  0.020  1.090
 0NY  C17  H20  single    0.970  0.020  1.090
 0NY  C17  H21  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
 0NY  C8   C1   N2   118.62  3.000
 0NY  N2   C1   C2   121.96  3.000
 0NY  C8   C1   C2   119.42  3.000
 0NY  C7   C2   C3   124.96  3.000
 0NY  C3   C2   C1   115.77  3.000
 0NY  C7   C2   C1   119.26  3.000
 0NY  N3   C3   N1   118.51  3.000
 0NY  N3   C3   C2   120.93  3.000
 0NY  N1   C3   C2   120.55  3.000
 0NY  C4   N1   C3   117.51  3.000
 0NY  H1   C4   N2   116.54  3.000
 0NY  H1   C4   N1   114.99  3.000
 0NY  N2   C4   N1   128.47  3.000
 0NY  C4   N2   C1   115.72  3.000
 0NY  O2   C5   C8   116.28  3.000
 0NY  C8   C5   C6   119.71  3.000
 0NY  O2   C5   C6   124.01  3.000
 0NY  H2   C6   C7   118.90  3.000
 0NY  H2   C6   C5   120.79  3.000
 0NY  C7   C6   C5   120.31  3.000
 0NY  H3   C7   C6   117.53  3.000
 0NY  H3   C7   C2   121.53  3.000
 0NY  C6   C7   C2   120.94  3.000
 0NY  O1   C8   C5   119.45  3.000
 0NY  C5   C8   C1   120.35  3.000
 0NY  O1   C8   C1   120.19  3.000
 0NY  C9   O1   C8   114.38  3.000
 0NY  H6   C9   H5   108.94  3.000
 0NY  H6   C9   H4   108.81  3.000
 0NY  H5   C9   H4   108.67  3.000
 0NY  H6   C9   O1   111.51  3.000
 0NY  H5   C9   O1   111.66  3.000
 0NY  H4   C9   O1   107.16  3.000
 0NY  C10  O2   C5   118.93  3.000
 0NY  H9   C10  H8   108.76  3.000
 0NY  H9   C10  H7   109.07  3.000
 0NY  H8   C10  H7   108.74  3.000
 0NY  H9   C10  O2   111.87  3.000
 0NY  H8   C10  O2   106.29  3.000
 0NY  H7   C10  O2   112.00  3.000
 0NY  H10  N3   C11  116.64  3.000
 0NY  H10  N3   C3   118.66  3.000
 0NY  C11  N3   C3   124.54  3.000
 0NY  H11  C11  C13  108.94  3.000
 0NY  H11  C11  C12  108.87  3.000
 0NY  C13  C11  C12  111.10  3.000
 0NY  H11  C11  N3   107.18  3.000
 0NY  C12  C11  N3   111.66  3.000
 0NY  C13  C11  N3   108.97  3.000
 0NY  H14  C12  H13  108.31  3.000
 0NY  H14  C12  H12  108.12  3.000
 0NY  H13  C12  H12  107.98  3.000
 0NY  H14  C12  C11  110.88  3.000
 0NY  H13  C12  C11  110.84  3.000
 0NY  H12  C12  C11  110.61  3.000
 0NY  H16  C13  H15  106.28  3.000
 0NY  H16  C13  C14  108.67  3.000
 0NY  H15  C13  C14  110.69  3.000
 0NY  H16  C13  C11  109.70  3.000
 0NY  H15  C13  C11  108.12  3.000
 0NY  C14  C13  C11  113.16  3.000
 0NY  C16  C14  N4   105.57  3.000
 0NY  N4   C14  C13  123.23  3.000
 0NY  C16  C14  C13  131.14  3.000
 0NY  H17  N4   N5   119.45  3.000
 0NY  H17  N4   C14  127.20  3.000
 0NY  N5   N4   C14  113.34  3.000
 0NY  C15  N5   N4   105.28  3.000
 0NY  C17  C15  C16  128.05  3.000
 0NY  C16  C15  N5   110.57  3.000
 0NY  C17  C15  N5   121.38  3.000
 0NY  H18  C16  C15  127.91  3.000
 0NY  H18  C16  C14  126.85  3.000
 0NY  C15  C16  C14  105.24  3.000
 0NY  H21  C17  H20  107.96  3.000
 0NY  H21  C17  H19  107.13  3.000
 0NY  H20  C17  H19  108.00  3.000
 0NY  H21  C17  C15  111.36  3.000
 0NY  H20  C17  C15  110.88  3.000
 0NY  H19  C17  C15  111.34  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
 0NY  CONST_01  C6   C5   C8   C1      0.00   0.0  0
 0NY  CONST_02  N1   C4   N2   C1      0.00   0.0  0
 0NY  CONST_03  C6   C7   C2   C1      0.00   0.0  0
 0NY  CONST_04  N1   C3   C2   C1      0.00   0.0  0
 0NY  CONST_05  C5   C8   C1   C2      0.00   0.0  0
 0NY  CONST_06  C4   N2   C1   C2      0.00   0.0  0
 0NY  CONST_07  C5   C6   C7   C2      0.00   0.0  0
 0NY  CONST_08  C4   N1   C3   C2      0.00   0.0  0
 0NY  CONST_09  C8   C1   C2   C3    180.00   0.0  0
 0NY  CONST_10  N2   C1   C2   C3      0.00   0.0  0
 0NY  CONST_11  C6   C7   C2   C3    180.00   0.0  0
 0NY  CONST_12  N2   C4   N1   C3      0.00   0.0  0
 0NY  CONST_13  C7   C2   C3   N1    180.00   0.0  0
 0NY  CONST_14  C8   C1   N2   C4    180.00   0.0  0
 0NY  CONST_15  C5   C8   C1   N2    180.00   0.0  0
 0NY  CONST_16  C7   C2   C1   N2    180.00   0.0  0
 0NY  CONST_17  C8   C5   C6   C7      0.00   0.0  0
 0NY  CONST_18  C8   C1   C2   C7      0.00   0.0  0
 0NY  CONST_19  N5   C15  C16  C14     0.00   0.0  0
 0NY  CONST_20  C15  N5   N4   C14     0.00   0.0  0
 0NY  CONST_21  C16  C15  N5   N4      0.00   0.0  0
 0NY  CONST_22  C15  C16  C14  N4      0.00   0.0  0
 0NY  CONST_23  C16  C14  N4   N5      0.00   0.0  0
 0NY  CONST_24  O2   C5   C8   C1    180.00   0.0  0
 0NY  CONST_25  N3   C3   C2   C1    180.00   0.0  0
 0NY  CONST_26  O1   C8   C1   C2    180.00   0.0  0
 0NY  CONST_27  N3   C3   N1   C4    180.00   0.0  0
 0NY  CONST_28  O1   C8   C1   N2      0.00   0.0  0
 0NY  CONST_29  O1   C8   C5   C6    180.00   0.0  0
 0NY  CONST_30  O2   C5   C6   C7    180.00   0.0  0
 0NY  CONST_31  N3   C3   C2   C7      0.00   0.0  0
 0NY  CONST_32  C15  C16  C14  C13   180.00   0.0  0
 0NY  CONST_33  N5   N4   C14  C13   180.00   0.0  0
 0NY  CONST_34  C17  C15  C16  C14   180.00   0.0  0
 0NY  CONST_35  C17  C15  N5   N4    180.00   0.0  0
 0NY  CONST_36  H1   C4   N2   C1    180.00   0.0  0
 0NY  CONST_37  H3   C7   C2   C1    180.00   0.0  0
 0NY  CONST_38  H2   C6   C7   C2    180.00   0.0  0
 0NY  CONST_39  H18  C16  C14  N4    180.00   0.0  0
 0NY  CONST_40  H17  N4   N5   C15   180.00   0.0  0
 0NY  CONST_41  C11  N3   C3   C2    180.00   0.0  0
 0NY  CONST_42  C11  N3   C3   N1      0.00   0.0  0
 0NY  CONST_43  H10  N3   C3   C2      0.00   0.0  0
 0NY  Var_01    C16  C14  C13  C11  -105.06  30.0  2
 0NY  Var_02    H19  C17  C15  N5   -120.88  30.0  2
 0NY  Var_03    H7   C10  O2   C5     61.95  30.0  3
 0NY  Var_04    H4   C9   O1   C8   -178.13  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
 0NY  chir_01  C11  N3  C13  C12  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
 0NY  plan-1  C13  0.020
 0NY  plan-1  C14  0.020
 0NY  plan-1  N4   0.020
 0NY  plan-1  N5   0.020
 0NY  plan-1  C15  0.020
 0NY  plan-1  C16  0.020
 0NY  plan-1  C17  0.020
 0NY  plan-1  H17  0.020
 0NY  plan-1  H18  0.020
 0NY  plan-2  C1   0.020
 0NY  plan-2  C2   0.020
 0NY  plan-2  C3   0.020
 0NY  plan-2  N1   0.020
 0NY  plan-2  C4   0.020
 0NY  plan-2  N2   0.020
 0NY  plan-2  C5   0.020
 0NY  plan-2  C6   0.020
 0NY  plan-2  C7   0.020
 0NY  plan-2  C8   0.020
 0NY  plan-2  O1   0.020
 0NY  plan-2  O2   0.020
 0NY  plan-2  N3   0.020
 0NY  plan-2  H1   0.020
 0NY  plan-2  H2   0.020
 0NY  plan-2  H3   0.020
 0NY  plan-3  C3   0.020
 0NY  plan-3  N3   0.020
 0NY  plan-3  C11  0.020
 0NY  plan-3  H10  0.020

