# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 21:03:12 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: 1-(2,6-dichlorophenyl)-6-[(2,4-difluorophenyl)sulfanyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydropyrido[3,2-d]pyrimidin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(Sc2nc3CNC(=O)N(c3cc2C4=CCNCC4)c5c(Cl)cccc5Cl)c(F)c1
#
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
 094  094  1-(2,6-dichlorophenyl)-6-[(2,4-difluorophenyl)sulfanyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydropyrido[3,2-d]pyrimidin-2(1H)-one  ligand  52  34  .  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_094
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
 094  F1    F   F     0  -0.305  -2.9188  -0.3725  -6.8125
 094  C1    C   CR6   0   0.546  -1.9275  -0.3827  -5.9156
 094  C2    C   CR16  0  -0.419  -1.1795  -1.5322  -5.7540
 094  C3    C   CR16  0  -0.210  -0.1599  -1.5234  -4.8136
 094  C4    C   CR6   0  -0.335   0.1159  -0.3897  -4.0591
 094  S1    S   S2    0   0.090   1.4756  -0.3738  -2.9427
 094  C5    C   CR6   0  -0.015   0.6303  -0.2798  -1.3769
 094  C6    C   CR6   0   0.078   1.3877  -0.1160  -0.2121
 094  C7    C   CR16  0  -0.240   0.6854   0.0079   0.9785
 094  C8    C   CR66  0   0.326  -0.7010  -0.0535   0.9812
 094  N1    N   NR6   0  -0.690  -1.4601   0.0552   2.1500
 094  C9    C   CR6   0   0.668  -2.8313   0.2763   2.1315
 094  O1    O   O     0  -0.496  -3.4319   0.5205   3.1630
 094  N2    N   NR16  0  -0.665  -3.4074   0.2359   0.9151
 094  C10   C   C     0  -0.298  -2.8328  -0.3724  -0.2658
 094  C11   C   CR66  0   0.160  -1.3442  -0.2427  -0.2351
 094  N3    N   N     0  -0.403  -0.6839  -0.3449  -1.3735
 094  C12   C   CR6   0   0.404  -0.8160   0.1114   3.4002
 094  C13   C   CR6   0  -0.077  -0.5596  -1.0538   4.1154
 094  CL1   CL  CL    0  -0.087  -1.0770  -2.5599   3.4594
 094  C14   C   CR16  0  -0.222   0.0998  -1.0209   5.3332
 094  C15   C   CR16  0  -0.260   0.5104   0.2007   5.8428
 094  C16   C   CR16  0  -0.224   0.2720   1.3792   5.1517
 094  C17   C   CR6   0  -0.073  -0.3878   1.3229   3.9361
 094  CL2   CL  CL    0  -0.087  -0.6749   2.7689   3.0448
 094  C18   C   C     0   0.010   2.8635  -0.0499  -0.2239
 094  C19   C   C1    0  -0.271   3.5955  -1.0648  -0.6856
 094  C20   C   CH2   0  -0.309   5.0869  -1.0280  -0.7611
 094  N4    N   NH1   0  -0.603   5.5910   0.3134  -0.5539
 094  C21   C   CH2   0  -0.306   4.9887   0.9353   0.6107
 094  C22   C   CH2   0  -0.480   3.5160   1.1879   0.3315
 094  C23   C   CR6   0   0.645  -0.6630   0.7400  -4.2693
 094  F2    F   F     0  -0.293  -0.4115   1.8396  -3.5614
 094  C24   C   CR16  0  -0.560  -1.6939   0.7685  -5.1851
 094  H2    H   HCR6  0   0.291  -1.3886  -2.4159  -6.3409
 094  H3    H   HCR6  0   0.289   0.4332  -2.4153  -4.6625
 094  H7    H   HCR6  0   0.283   1.2378   0.1366   1.9006
 094  HN2   H   HNR6  0   0.414  -4.4086   0.3520   0.9195
 094  H101  H   H     0   0.278  -3.2273   0.1285  -1.1494
 094  H102  H   H     0   0.267  -3.1108  -1.4303  -0.3434
 094  H14   H   HCR6  0   0.293   0.2878  -1.9363   5.8763
 094  H15   H   HCR6  0   0.286   1.0265   0.2357   6.7924
 094  H16   H   HCR6  0   0.293   0.5974   2.3282   5.5558
 094  H19   H   H     0   0.255   3.1175  -1.9774  -1.0251
 094  H201  H   HCH2  0   0.215   5.4836  -1.7616  -0.0392
 094  H202  H   HCH2  0   0.244   5.3986  -1.3838  -1.7478
 094  HN4   H   HNH1  0   0.358   6.5960   0.2821  -0.4501
 094  H211  H   HCH2  0   0.198   5.0770   0.3158   1.5174
 094  H212  H   HCH2  0   0.239   5.4985   1.8774   0.8160
 094  H221  H   HCH2  0   0.249   3.3945   2.0159  -0.3744
 094  H222  H   HCH2  0   0.239   3.0144   1.4963   1.2527
 094  H24   H   HCR6  0   0.308  -2.2906   1.6598  -5.3294

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
 094  F1   C1    single    1.337  0.020  1.337
 094  C1   C2    aromatic  1.381  0.020  1.381
 094  C1   C24   aromatic  1.383  0.020  1.383
 094  C2   C3    aromatic  1.387  0.020  1.387
 094  C2   H2    single    0.930  0.020  1.080
 094  C3   C4    aromatic  1.389  0.020  1.389
 094  C3   H3    single    0.930  0.020  1.080
 094  C4   S1    single    1.759  0.020  1.759
 094  C4   C23   aromatic  1.388  0.020  1.388
 094  S1   C5    single    1.782  0.020  1.782
 094  C5   C6    aromatic  1.399  0.020  1.399
 094  C5   N3    aromatic  1.316  0.020  1.316
 094  C6   C7    aromatic  1.388  0.020  1.388
 094  C6   C18   single    1.477  0.020  1.477
 094  C7   C8    aromatic  1.388  0.020  1.388
 094  C7   H7    single    0.930  0.020  1.080
 094  C8   N1    single    1.398  0.020  1.398
 094  C8   C11   aromatic  1.389  0.020  1.389
 094  N1   C9    single    1.389  0.020  1.389
 094  N1   C12   single    1.407  0.020  1.407
 094  C9   O1    double    1.218  0.020  1.218
 094  C9   N2    single    1.347  0.020  1.347
 094  N2   C10   single    1.447  0.020  1.447
 094  N2   HN2   single    0.890  0.020  1.040
 094  C10  C11   single    1.495  0.020  1.495
 094  C10  H101  single    0.970  0.020  1.090
 094  C10  H102  single    0.970  0.020  1.090
 094  C11  N3    aromatic  1.320  0.020  1.320
 094  C12  C13   aromatic  1.391  0.020  1.391
 094  C12  C17   aromatic  1.392  0.020  1.392
 094  C13  CL1   single    1.722  0.020  1.722
 094  C13  C14   aromatic  1.385  0.020  1.385
 094  C14  C15   aromatic  1.386  0.020  1.386
 094  C14  H14   single    0.930  0.020  1.080
 094  C15  C16   aromatic  1.387  0.020  1.387
 094  C15  H15   single    0.930  0.020  1.080
 094  C16  C17   aromatic  1.384  0.020  1.384
 094  C16  H16   single    0.930  0.020  1.080
 094  C17  CL2   single    1.723  0.020  1.723
 094  C18  C19   double    1.334  0.020  1.334
 094  C18  C22   single    1.505  0.020  1.505
 094  C19  C20   single    1.494  0.020  1.494
 094  C19  H19   single    0.930  0.020  1.080
 094  C20  N4    single    1.448  0.020  1.448
 094  C20  H201  single    0.970  0.020  1.090
 094  C20  H202  single    0.970  0.020  1.090
 094  N4   C21   single    1.451  0.020  1.451
 094  N4   HN4   single    0.890  0.020  1.040
 094  C21  C22   single    1.520  0.020  1.520
 094  C21  H211  single    0.970  0.020  1.090
 094  C21  H212  single    0.970  0.020  1.090
 094  C22  H221  single    0.970  0.020  1.090
 094  C22  H222  single    0.970  0.020  1.090
 094  C23  F2    single    1.332  0.020  1.332
 094  C23  C24   aromatic  1.379  0.020  1.379
 094  C24  H24   single    0.930  0.020  1.080

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
 094  C24   C1   C2    122.65  3.000
 094  C24   C1   F1    118.24  3.000
 094  C2    C1   F1    119.11  3.000
 094  H2    C2   C3    121.02  3.000
 094  H2    C2   C1    120.80  3.000
 094  C3    C2   C1    118.18  3.000
 094  H3    C3   C4    119.22  3.000
 094  H3    C3   C2    119.51  3.000
 094  C4    C3   C2    121.28  3.000
 094  C23   C4   S1    121.49  3.000
 094  C23   C4   C3    118.06  3.000
 094  S1    C4   C3    120.35  3.000
 094  C5    S1   C4    101.04  3.000
 094  N3    C5   C6    122.98  3.000
 094  N3    C5   S1    118.26  3.000
 094  C6    C5   S1    118.75  3.000
 094  C18   C6   C7    120.56  3.000
 094  C18   C6   C5    122.64  3.000
 094  C7    C6   C5    116.79  3.000
 094  H7    C7   C8    120.89  3.000
 094  H7    C7   C6    118.89  3.000
 094  C8    C7   C6    120.22  3.000
 094  C11   C8   N1    119.43  3.000
 094  C11   C8   C7    117.84  3.000
 094  N1    C8   C7    122.73  3.000
 094  C12   N1   C9    117.20  3.000
 094  C12   N1   C8    119.82  3.000
 094  C9    N1   C8    122.50  3.000
 094  N2    C9   O1    124.05  3.000
 094  N2    C9   N1    115.44  3.000
 094  O1    C9   N1    120.49  3.000
 094  HN2   N2   C10   116.51  3.000
 094  HN2   N2   C9    114.68  3.000
 094  C10   N2   C9    125.44  3.000
 094  H102  C10  H101  107.12  3.000
 094  H102  C10  C11   109.74  3.000
 094  H101  C10  C11   109.72  3.000
 094  H102  C10  N2    111.26  3.000
 094  H101  C10  N2    108.95  3.000
 094  C11   C10  N2    110.01  3.000
 094  N3    C11  C10   118.28  3.000
 094  N3    C11  C8    122.29  3.000
 094  C10   C11  C8    119.41  3.000
 094  C11   N3   C5    119.87  3.000
 094  C17   C12  C13   118.31  3.000
 094  C17   C12  N1    121.16  3.000
 094  C13   C12  N1    120.50  3.000
 094  C14   C13  CL1   119.90  3.000
 094  C14   C13  C12   121.33  3.000
 094  CL1   C13  C12   118.77  3.000
 094  H14   C14  C15   120.68  3.000
 094  H14   C14  C13   120.30  3.000
 094  C15   C14  C13   119.02  3.000
 094  H15   C15  C16   119.49  3.000
 094  H15   C15  C14   119.52  3.000
 094  C16   C15  C14   120.99  3.000
 094  H16   C16  C17   120.48  3.000
 094  H16   C16  C15   120.51  3.000
 094  C17   C16  C15   119.01  3.000
 094  CL2   C17  C16   119.97  3.000
 094  CL2   C17  C12   118.69  3.000
 094  C16   C17  C12   121.34  3.000
 094  C22   C18  C19   121.03  3.000
 094  C22   C18  C6    117.83  3.000
 094  C19   C18  C6    121.13  3.000
 094  H19   C19  C20   116.41  3.000
 094  H19   C19  C18   120.44  3.000
 094  C20   C19  C18   123.14  3.000
 094  H202  C20  H201  105.75  3.000
 094  H202  C20  N4    109.33  3.000
 094  H201  C20  N4    113.41  3.000
 094  H202  C20  C19   108.79  3.000
 094  H201  C20  C19   108.04  3.000
 094  N4    C20  C19   111.30  3.000
 094  HN4   N4   C21   110.09  3.000
 094  HN4   N4   C20   109.40  3.000
 094  C21   N4   C20   111.55  3.000
 094  H212  C21  H211  107.06  3.000
 094  H212  C21  C22   110.11  3.000
 094  H211  C21  C22   108.80  3.000
 094  H212  C21  N4    109.10  3.000
 094  H211  C21  N4    112.72  3.000
 094  C22   C21  N4    109.02  3.000
 094  H222  C22  H221  106.20  3.000
 094  H222  C22  C21   109.67  3.000
 094  H221  C22  C21   110.59  3.000
 094  H222  C22  C18   110.12  3.000
 094  H221  C22  C18   109.63  3.000
 094  C21   C22  C18   110.55  3.000
 094  C24   C23  F2    118.49  3.000
 094  C24   C23  C4    122.46  3.000
 094  F2    C23  C4    119.04  3.000
 094  H24   C24  C23   121.18  3.000
 094  H24   C24  C1    121.45  3.000
 094  C23   C24  C1    117.37  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
 094  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 094  CONST_02  C4    C23  C24  C1      0.00   0.0  0
 094  CONST_03  C23   C24  C1   C2      0.00   0.0  0
 094  CONST_04  C23   C4   C3   C2      0.00   0.0  0
 094  CONST_05  C24   C1   C2   C3      0.00   0.0  0
 094  CONST_06  C24   C23  C4   C3      0.00   0.0  0
 094  CONST_07  C8    C7   C6   C5      0.00   0.0  0
 094  CONST_08  C8    C11  N3   C5      0.00   0.0  0
 094  CONST_09  C11   N3   C5   C6      0.00   0.0  0
 094  CONST_10  C11   C8   C7   C6      0.00   0.0  0
 094  CONST_11  N3    C5   C6   C7      0.00   0.0  0
 094  CONST_12  N3    C11  C8   C7      0.00   0.0  0
 094  CONST_13  C15   C14  C13  C12     0.00   0.0  0
 094  CONST_14  C15   C16  C17  C12     0.00   0.0  0
 094  CONST_15  C16   C17  C12  C13     0.00   0.0  0
 094  CONST_16  C16   C15  C14  C13     0.00   0.0  0
 094  CONST_17  C17   C12  C13  C14     0.00   0.0  0
 094  CONST_18  C17   C16  C15  C14     0.00   0.0  0
 094  CONST_19  C18   C6   C7   C8    180.00   0.0  0
 094  CONST_20  C14   C13  C12  N1    180.00   0.0  0
 094  CONST_21  C16   C17  C12  N1    180.00   0.0  0
 094  CONST_22  C18   C6   C5   N3    180.00   0.0  0
 094  CONST_23  N2    C9   N1   C8      0.00   0.0  0
 094  CONST_25  C12   N1   C9   N2    180.00   0.0  0
 094  CONST_26  C3    C2   C1   F1    180.00   0.0  0
 094  CONST_27  C23   C24  C1   F1    180.00   0.0  0
 094  CONST_28  F2    C23  C24  C1    180.00   0.0  0
 094  CONST_29  S1    C4   C3   C2    180.00   0.0  0
 094  CONST_30  F2    C23  C4   C3    180.00   0.0  0
 094  CONST_31  C24   C23  C4   S1    180.00   0.0  0
 094  CONST_32  C7    C6   C5   S1    180.00   0.0  0
 094  CONST_33  C18   C6   C5   S1      0.00   0.0  0
 094  CONST_34  C11   N3   C5   S1    180.00   0.0  0
 094  CONST_35  CL1   C13  C12  N1      0.00   0.0  0
 094  CONST_36  CL2   C17  C12  N1      0.00   0.0  0
 094  CONST_37  CL2   C17  C12  C13   180.00   0.0  0
 094  CONST_38  C17   C12  C13  CL1   180.00   0.0  0
 094  CONST_39  C15   C14  C13  CL1   180.00   0.0  0
 094  CONST_40  CL2   C17  C16  C15   180.00   0.0  0
 094  CONST_41  O1    C9   N1   C8    180.00   0.0  0
 094  CONST_42  C12   N1   C9   O1      0.00   0.0  0
 094  CONST_44  H3    C3   C2   C1    180.00   0.0  0
 094  CONST_45  H24   C24  C1   C2    180.00   0.0  0
 094  CONST_46  H2    C2   C3   C4    180.00   0.0  0
 094  CONST_47  H7    C7   C6   C5    180.00   0.0  0
 094  CONST_48  H14   C14  C13  C12   180.00   0.0  0
 094  CONST_49  H16   C16  C17  C12   180.00   0.0  0
 094  CONST_50  H15   C15  C14  C13   180.00   0.0  0
 094  CONST_51  HN2   N2   C9   N1    180.00   0.0  0
 094  Var_01    C19   C18  C6   C5    -60.13  30.0  2
 094  Var_02    C20   C19  C18  C6    177.88  30.0  1
 094  Var_03    C21   C22  C18  C6    163.77  30.0  1
 094  Var_04    C13   C12  N1   C8    -90.94  30.0  2
 094  Var_05    N4    C20  C19  C18   -12.39  30.0  1
 094  Var_06    N4    C21  C22  C18    48.81  30.0  1
 094  Var_07    C21   N4   C20  C19    48.17  30.0  1
 094  Var_08    C22   C21  N4   C20   -68.00  30.0  1
 094  Var_09    C6    C5   S1   C4   -173.92  30.0  2
 094  Var_10    C23   C4   S1   C5     70.74  30.0  2
 094  Var_11    H101  C10  C11  C8    142.38  30.0  1

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
 094  plan-1  F1   0.020
 094  plan-1  C1   0.020
 094  plan-1  C2   0.020
 094  plan-1  C3   0.020
 094  plan-1  C4   0.020
 094  plan-1  S1   0.020
 094  plan-1  C23  0.020
 094  plan-1  F2   0.020
 094  plan-1  C24  0.020
 094  plan-1  H2   0.020
 094  plan-1  H3   0.020
 094  plan-1  H24  0.020
 094  plan-2  N1   0.020
 094  plan-2  C12  0.020
 094  plan-2  C13  0.020
 094  plan-2  CL1  0.020
 094  plan-2  C14  0.020
 094  plan-2  C15  0.020
 094  plan-2  C16  0.020
 094  plan-2  C17  0.020
 094  plan-2  CL2  0.020
 094  plan-2  H14  0.020
 094  plan-2  H15  0.020
 094  plan-2  H16  0.020
 094  plan-3  S1   0.020
 094  plan-3  C5   0.020
 094  plan-3  C6   0.020
 094  plan-3  C7   0.020
 094  plan-3  C8   0.020
 094  plan-3  N1   0.020
 094  plan-3  C9   0.020
 094  plan-3  O1   0.020
 094  plan-3  N2   0.020
 094  plan-3  C10  0.020
 094  plan-3  C11  0.020
 094  plan-3  N3   0.020
 094  plan-3  C12  0.020
 094  plan-3  C18  0.020
 094  plan-3  H7   0.020
 094  plan-3  HN2  0.020

