# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 14:37:19 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: 8-methyl-6-phenoxy-2-(tetrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C(=Cc2cnc(NC3CCOCC3)nc12)Oc4ccccc4
#
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
 FLZ  FLZ  8-methyl-6-phenoxy-2-(tetrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one  ligand  46  26  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FLZ
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
 FLZ  O11   O  O2    0  -0.498   3.8112   0.2835  -1.2853
 FLZ  C10   C  CR16  0  -0.229   1.5124   0.8188  -1.2545
 FLZ  C6    C  CR66  0   0.563  -0.0542  -0.7483  -0.2038
 FLZ  C5    C  CR66  0  -0.127   0.1858   0.4424  -0.9157
 FLZ  C4    C  CR16  0  -0.032  -0.9521   1.1823  -1.2335
 FLZ  C2    C  CR6   0   0.622  -2.2842  -0.3359  -0.2274
 FLZ  C9    C  CR6   0   0.139   2.5315   0.0125  -0.9114
 FLZ  C12   C  CR6   0   0.372   4.7336   0.5750  -0.3194
 FLZ  C22   C  CH2   0  -0.472  -5.9267  -0.9403  -0.1354
 FLZ  C15   C  CR16  0  -0.333   6.0686   0.4363  -0.6805
 FLZ  C17   C  CR16  0  -0.272   6.7318   1.2016   1.5080
 FLZ  C16   C  CR16  0  -0.248   7.0607   0.7531   0.2342
 FLZ  C18   C  CR16  0  -0.247   5.3953   1.3384   1.8538
 FLZ  C8    C  CR6   0   0.534   2.3163  -1.2412  -0.1941
 FLZ  C19   C  CR16  0  -0.338   4.3892   1.0315   0.9461
 FLZ  N1    N  N     0  -0.467  -2.1698   0.8221  -0.9052
 FLZ  N7    N  NR6   0  -0.590   1.0070  -1.5411   0.1497
 FLZ  N3    N  N     0  -0.508  -1.2714  -1.1278   0.1321
 FLZ  N20   N  NH1   0  -0.657  -3.5144  -0.7455   0.1069
 FLZ  C21   C  CH1   0  -0.064  -4.7308   0.0049  -0.1189
 FLZ  C26   C  CH2   0  -0.457  -4.9557   1.0949   0.9286
 FLZ  C25   C  CH2   0  -0.186  -6.3009   1.7665   0.6988
 FLZ  O24   O  O2    0  -0.483  -7.3618   0.8360   0.7045
 FLZ  C23   C  CH2   0  -0.185  -7.2122  -0.1433  -0.2993
 FLZ  H10   H  HCR6  0   0.290   1.6905   1.7395  -1.7976
 FLZ  H4    H  HCR6  0   0.280  -0.8453   2.1136  -1.7820
 FLZ  H14   H  HCH3  0   0.258   1.0108  -3.6422   0.2445
 FLZ  H14A  H  HCH3  0   0.259   1.4573  -2.8187   1.7470
 FLZ  H14B  H  HCH3  0   0.276  -0.2297  -2.8333   1.2119
 FLZ  H22   H  HCH2  0   0.251  -5.8380  -1.6548  -0.9569
 FLZ  H22A  H  HCH2  0   0.233  -5.9629  -1.5151   0.7961
 FLZ  H15   H  HCR6  0   0.268   6.3248   0.0816  -1.6708
 FLZ  H17   H  HCR6  0   0.255   7.5091   1.4439   2.2203
 FLZ  H16   H  HCR6  0   0.261   8.0986   0.6429  -0.0520
 FLZ  H18   H  HCR6  0   0.262   5.1220   1.6924   2.8394
 FLZ  H19   H  HCR6  0   0.275   3.3533   1.1611   1.2331
 FLZ  HN20  H  HNH1  0   0.395  -3.5661  -1.5730   0.6814
 FLZ  H21   H  HCH1  0   0.247  -4.6562   0.4812  -1.1004
 FLZ  H26   H  HCH2  0   0.228  -4.9244   0.6534   1.9293
 FLZ  H26A  H  HCH2  0   0.245  -4.1623   1.8432   0.8738
 FLZ  H25   H  HCH2  0   0.239  -6.5075   2.4922   1.4870
 FLZ  H25A  H  HCH2  0   0.200  -6.2792   2.3163  -0.2544
 FLZ  H23   H  HCH2  0   0.201  -7.2231   0.3250  -1.2948
 FLZ  H23A  H  HCH2  0   0.241  -8.0801  -0.8013  -0.2384
 FLZ  C14   C  CH3   0  -0.541   0.8001  -2.7852   0.8822
 FLZ  O13   O  O     0  -0.459   3.2280  -1.9950   0.0969

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
 FLZ  O11  C9    single    1.361  0.020  1.361
 FLZ  O11  C12   single    1.367  0.020  1.367
 FLZ  C10  C5    single    1.420  0.020  1.420
 FLZ  C10  C9    double    1.344  0.020  1.344
 FLZ  C6   C5    aromatic  1.408  0.020  1.408
 FLZ  C6   N7    single    1.371  0.020  1.371
 FLZ  C6   N3    aromatic  1.319  0.020  1.319
 FLZ  C5   C4    aromatic  1.394  0.020  1.394
 FLZ  C4   N1    aromatic  1.312  0.020  1.312
 FLZ  C2   N1    aromatic  1.347  0.020  1.347
 FLZ  C2   N3    aromatic  1.335  0.020  1.335
 FLZ  C2   N20   single    1.339  0.020  1.339
 FLZ  C9   C8    single    1.460  0.020  1.460
 FLZ  C12  C15   aromatic  1.390  0.020  1.390
 FLZ  C12  C19   aromatic  1.389  0.020  1.389
 FLZ  C14  N7    single    1.458  0.020  1.458
 FLZ  C22  C21   single    1.524  0.020  1.524
 FLZ  C22  C23   single    1.521  0.020  1.521
 FLZ  C15  C16   aromatic  1.386  0.020  1.386
 FLZ  C17  C16   aromatic  1.390  0.020  1.390
 FLZ  C17  C18   aromatic  1.387  0.020  1.387
 FLZ  C18  C19   aromatic  1.389  0.020  1.389
 FLZ  O13  C8    double    1.218  0.020  1.218
 FLZ  C8   N7    single    1.386  0.020  1.386
 FLZ  N20  C21   single    1.447  0.020  1.447
 FLZ  C21  C26   single    1.528  0.020  1.528
 FLZ  C26  C25   single    1.521  0.020  1.521
 FLZ  C25  O24   single    1.411  0.020  1.411
 FLZ  O24  C23   single    1.410  0.020  1.410
 FLZ  C10  H10   single    0.930  0.020  1.080
 FLZ  C4   H4    single    0.930  0.020  1.080
 FLZ  C14  H14   single    0.970  0.020  1.090
 FLZ  C14  H14A  single    0.970  0.020  1.090
 FLZ  C14  H14B  single    0.970  0.020  1.090
 FLZ  C22  H22   single    0.970  0.020  1.090
 FLZ  C22  H22A  single    0.970  0.020  1.090
 FLZ  C15  H15   single    0.930  0.020  1.080
 FLZ  C17  H17   single    0.930  0.020  1.080
 FLZ  C16  H16   single    0.930  0.020  1.080
 FLZ  C18  H18   single    0.930  0.020  1.080
 FLZ  C19  H19   single    0.930  0.020  1.080
 FLZ  N20  HN20  single    0.860  0.020  1.020
 FLZ  C21  H21   single    0.970  0.020  1.090
 FLZ  C26  H26   single    0.970  0.020  1.090
 FLZ  C26  H26A  single    0.970  0.020  1.090
 FLZ  C25  H25   single    0.970  0.020  1.090
 FLZ  C25  H25A  single    0.970  0.020  1.090
 FLZ  C23  H23   single    0.970  0.020  1.090
 FLZ  C23  H23A  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
 FLZ  C12   O11  C9    118.88  3.000
 FLZ  H10   C10  C9    120.87  3.000
 FLZ  H10   C10  C5    119.89  3.000
 FLZ  C9    C10  C5    119.24  3.000
 FLZ  N3    C6   N7    118.85  3.000
 FLZ  N3    C6   C5    121.98  3.000
 FLZ  N7    C6   C5    119.18  3.000
 FLZ  C4    C5   C6    115.16  3.000
 FLZ  C4    C5   C10   124.57  3.000
 FLZ  C6    C5   C10   120.27  3.000
 FLZ  H4    C4   N1    116.95  3.000
 FLZ  H4    C4   C5    119.35  3.000
 FLZ  N1    C4   C5    123.71  3.000
 FLZ  N20   C2   N3    116.63  3.000
 FLZ  N20   C2   N1    117.83  3.000
 FLZ  N3    C2   N1    125.53  3.000
 FLZ  C8    C9   C10   121.91  3.000
 FLZ  C8    C9   O11   116.40  3.000
 FLZ  C10   C9   O11   121.57  3.000
 FLZ  C19   C12  C15   120.51  3.000
 FLZ  C19   C12  O11   123.14  3.000
 FLZ  C15   C12  O11   116.31  3.000
 FLZ  H22A  C22  H22   107.40  3.000
 FLZ  H22A  C22  C23   109.79  3.000
 FLZ  H22   C22  C23   109.28  3.000
 FLZ  H22A  C22  C21   110.01  3.000
 FLZ  H22   C22  C21   110.49  3.000
 FLZ  C23   C22  C21   109.83  3.000
 FLZ  H15   C15  C16   120.60  3.000
 FLZ  H15   C15  C12   119.84  3.000
 FLZ  C16   C15  C12   119.56  3.000
 FLZ  H17   C17  C18   120.39  3.000
 FLZ  H17   C17  C16   120.38  3.000
 FLZ  C18   C17  C16   119.23  3.000
 FLZ  H16   C16  C17   120.14  3.000
 FLZ  H16   C16  C15   119.25  3.000
 FLZ  C17   C16  C15   120.61  3.000
 FLZ  H18   C18  C19   118.97  3.000
 FLZ  H18   C18  C17   120.16  3.000
 FLZ  C19   C18  C17   120.86  3.000
 FLZ  N7    C8   O13   120.90  3.000
 FLZ  N7    C8   C9    116.53  3.000
 FLZ  O13   C8   C9    122.57  3.000
 FLZ  H19   C19  C18   119.55  3.000
 FLZ  H19   C19  C12   121.21  3.000
 FLZ  C18   C19  C12   119.24  3.000
 FLZ  C2    N1   C4    116.17  3.000
 FLZ  C8    N7   C14   116.30  3.000
 FLZ  C8    N7   C6    122.81  3.000
 FLZ  C14   N7   C6    120.86  3.000
 FLZ  C2    N3   C6    117.45  3.000
 FLZ  HN20  N20  C21   118.11  3.000
 FLZ  HN20  N20  C2    116.12  3.000
 FLZ  C21   N20  C2    125.08  3.000
 FLZ  H21   C21  C26   108.33  3.000
 FLZ  H21   C21  N20   107.97  3.000
 FLZ  C26   C21  N20   112.75  3.000
 FLZ  H21   C21  C22   108.29  3.000
 FLZ  C26   C21  C22   109.52  3.000
 FLZ  N20   C21  C22   109.85  3.000
 FLZ  H26A  C26  H26   107.56  3.000
 FLZ  H26A  C26  C25   109.42  3.000
 FLZ  H26   C26  C25   109.98  3.000
 FLZ  H26A  C26  C21   110.33  3.000
 FLZ  H26   C26  C21   109.56  3.000
 FLZ  C25   C26  C21   109.97  3.000
 FLZ  H25A  C25  H25   107.28  3.000
 FLZ  H25A  C25  O24   110.35  3.000
 FLZ  H25   C25  O24   107.06  3.000
 FLZ  H25A  C25  C26   109.51  3.000
 FLZ  H25   C25  C26   110.61  3.000
 FLZ  O24   C25  C26   111.91  3.000
 FLZ  C23   O24  C25   112.04  3.000
 FLZ  H23A  C23  H23   107.42  3.000
 FLZ  H23A  C23  O24   107.14  3.000
 FLZ  H23   C23  O24   110.33  3.000
 FLZ  H23A  C23  C22   110.51  3.000
 FLZ  H23   C23  C22   109.20  3.000
 FLZ  O24   C23  C22   112.13  3.000
 FLZ  H14B  C14  H14A  109.37  3.000
 FLZ  H14B  C14  H14   109.12  3.000
 FLZ  H14A  C14  H14   108.95  3.000
 FLZ  H14B  C14  N7    109.02  3.000
 FLZ  H14A  C14  N7    109.89  3.000
 FLZ  H14   C14  N7    110.47  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
 FLZ  CONST_01  N1    C4   C5   C6     0.00   0.0  0
 FLZ  CONST_02  N1    C2   N3   C6     0.00   0.0  0
 FLZ  CONST_03  C2    N3   C6   C5     0.00   0.0  0
 FLZ  CONST_04  C2    N1   C4   C5     0.00   0.0  0
 FLZ  CONST_05  N3    C6   C5   C4     0.00   0.0  0
 FLZ  CONST_06  N3    C2   N1   C4     0.00   0.0  0
 FLZ  CONST_07  C17   C16  C15  C12    0.00   0.0  0
 FLZ  CONST_08  C17   C18  C19  C12    0.00   0.0  0
 FLZ  CONST_09  C18   C19  C12  C15    0.00   0.0  0
 FLZ  CONST_10  C18   C17  C16  C15    0.00   0.0  0
 FLZ  CONST_11  C19   C12  C15  C16    0.00   0.0  0
 FLZ  CONST_12  C19   C18  C17  C16    0.00   0.0  0
 FLZ  CONST_13  C9    C8   N7   C6     0.00   0.0  0
 FLZ  CONST_14  C16   C15  C12  O11  180.00   0.0  0
 FLZ  CONST_15  C18   C19  C12  O11  180.00   0.0  0
 FLZ  CONST_16  N20   C2   N3   C6   180.00   0.0  0
 FLZ  CONST_17  N20   C2   N1   C4   180.00   0.0  0
 FLZ  CONST_18  C21   N20  C2   N1     0.00   0.0  0
 FLZ  CONST_19  C21   N20  C2   N3   180.00   0.0  0
 FLZ  CONST_20  O13   C8   N7   C6   180.00   0.0  0
 FLZ  CONST_21  C14   N7   C8   C9   180.00   0.0  0
 FLZ  CONST_22  H4    C4   C5   C10    0.00   0.0  0
 FLZ  CONST_23  H16   C16  C15  C12  180.00   0.0  0
 FLZ  CONST_24  H18   C18  C19  C12  180.00   0.0  0
 FLZ  CONST_25  H19   C19  C12  C15  180.00   0.0  0
 FLZ  CONST_26  H17   C17  C16  C15  180.00   0.0  0
 FLZ  CONST_27  H15   C15  C16  C17  180.00   0.0  0
 FLZ  CONST_28  O13   C8   N7   C14    0.00   0.0  0
 FLZ  CONST_29  HN20  N20  C2   N1   180.00   0.0  0
 FLZ  Var_01    O24   C23  C22  C21  -56.35  30.0  1
 FLZ  Var_02    O24   C25  C26  C21   56.26  30.0  1
 FLZ  Var_03    C15   C12  O11  C9   160.73  30.0  2
 FLZ  Var_04    C8    C9   O11  C12  -69.14  30.0  3
 FLZ  Var_05    H14   C14  N7   C6   109.96  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
 FLZ  chir_01  C21  C22  N20  C26  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
 FLZ  plan-1  O11   0.020
 FLZ  plan-1  C12   0.020
 FLZ  plan-1  C15   0.020
 FLZ  plan-1  C17   0.020
 FLZ  plan-1  C16   0.020
 FLZ  plan-1  C18   0.020
 FLZ  plan-1  C19   0.020
 FLZ  plan-1  H15   0.020
 FLZ  plan-1  H17   0.020
 FLZ  plan-1  H16   0.020
 FLZ  plan-1  H18   0.020
 FLZ  plan-1  H19   0.020
 FLZ  plan-2  O11   0.020
 FLZ  plan-2  C10   0.020
 FLZ  plan-2  C6    0.020
 FLZ  plan-2  C5    0.020
 FLZ  plan-2  C4    0.020
 FLZ  plan-2  C2    0.020
 FLZ  plan-2  C9    0.020
 FLZ  plan-2  C8    0.020
 FLZ  plan-2  N1    0.020
 FLZ  plan-2  N7    0.020
 FLZ  plan-2  N3    0.020
 FLZ  plan-2  N20   0.020
 FLZ  plan-2  H10   0.020
 FLZ  plan-2  H4    0.020
 FLZ  plan-2  C14   0.020
 FLZ  plan-2  O13   0.020
 FLZ  plan-3  C2    0.020
 FLZ  plan-3  N20   0.020
 FLZ  plan-3  C21   0.020
 FLZ  plan-3  HN20  0.020

