# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 23:30:42 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1R)-1-hydroxyethyl]phenyl}methyl)pyridin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)c1ccc(CN2C=C(C=CC2=O)c3c(C)onc3C)cc1
#
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
 FP7  FP7  5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1R)-1-hydroxyethyl]phenyl}methyl)pyridin-2(1H)-one  ligand  44  24  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FP7
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
 FP7  C1   C  CR16  0  -0.287   4.0220  -0.5630   0.0764
 FP7  C2   C  CR16  0  -0.276   2.9798  -1.3454  -0.3990
 FP7  C3   C  CR6   0   0.141   1.9168  -0.7714  -1.0904
 FP7  C4   C  CR16  0  -0.293   1.9251   0.6042  -1.2989
 FP7  C5   C  CR16  0  -0.295   2.9668   1.3863  -0.8225
 FP7  C6   C  CH2   0  -0.455   0.7682  -1.6034  -1.5944
 FP7  C7   C  CR16  0   0.012  -1.2967  -0.6621  -0.7438
 FP7  C12  C  CR5   0  -0.180  -3.3057   0.5317  -0.0037
 FP7  C11  C  CR6   0   0.573  -0.3454  -2.5783   0.3688
 FP7  N    N  NR6   0  -0.493  -0.3458  -1.6204  -0.6404
 FP7  C    C  CR6   0   0.092   4.0258   0.8146  -0.1255
 FP7  C17  C  CH1   0  -0.006   5.1217   1.6882   0.4310
 FP7  O2   O  OH1   0  -0.668   6.3485   1.0069   0.2815
 FP7  C18  C  CH3   0  -0.691   4.8388   2.0356   1.8889
 FP7  C10  C  CR16  0  -0.447  -1.4538  -2.4827   1.2826
 FP7  C9   C  CR16  0  -0.151  -2.3919  -1.5094   1.1776
 FP7  C8   C  CR6   0  -0.105  -2.3294  -0.5458   0.1354
 FP7  C15  C  CR5   0   0.251  -4.7279   0.4354  -0.0512
 FP7  C16  C  CH3   0  -0.750  -5.5609  -0.7906   0.0555
 FP7  N1   N  N     0  -0.181  -5.2660   1.6068  -0.2206
 FP7  O1   O  O     0  -0.345  -4.2344   2.5002  -0.2857
 FP7  C13  C  CR5   0   0.419  -3.0704   1.8624  -0.1536
 FP7  C14  C  CH3   0  -0.768  -1.8258   2.6628  -0.1955
 FP7  H1   H  HCR6  0   0.251   4.8374  -1.0373   0.6070
 FP7  H2   H  HCR6  0   0.254   2.9935  -2.4141  -0.2294
 FP7  H3   H  HCR6  0   0.249   1.1215   1.0755  -1.8535
 FP7  H4   H  HCR6  0   0.252   2.9589   2.4541  -1.0085
 FP7  H5   H  HCH2  0   0.293   0.3865  -1.1982  -2.5309
 FP7  H6   H  HCH2  0   0.293   1.0747  -2.6284  -1.7869
 FP7  H7   H  HCR6  0   0.301  -1.1955   0.0096  -1.5856
 FP7  H8   H  HCH1  0   0.216   5.1312   2.6244  -0.1447
 FP7  H9   H  HOH1  0   0.453   7.0287   1.5110   0.7392
 FP7  H10  H  HCH3  0   0.237   5.6083   2.6999   2.2888
 FP7  H11  H  HCH3  0   0.236   3.8813   2.5480   1.9841
 FP7  H12  H  HCH3  0   0.232   4.8062   1.1358   2.5054
 FP7  H13  H  HCR6  0   0.277  -1.4976  -3.2143   2.0777
 FP7  H14  H  HCR6  0   0.269  -3.1929  -1.4586   1.9046
 FP7  H15  H  HCH3  0   0.261  -5.5574  -1.1801   1.0741
 FP7  H16  H  HCH3  0   0.266  -6.5930  -0.5866  -0.2222
 FP7  H17  H  HCH3  0   0.259  -5.1740  -1.5753  -0.5945
 FP7  H18  H  HCH3  0   0.277  -1.9543   3.6199   0.3093
 FP7  H19  H  HCH3  0   0.262  -1.0182   2.1228   0.2960
 FP7  H20  H  HCH3  0   0.273  -1.5164   2.8659  -1.2224
 FP7  O    O  O     0  -0.508   0.5458  -3.4193   0.4367

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
 FP7  O2   C17  single    1.411  0.020  1.411
 FP7  C5   C4   aromatic  1.387  0.020  1.387
 FP7  C5   C    aromatic  1.391  0.020  1.391
 FP7  C17  C    single    1.508  0.020  1.508
 FP7  C17  C18  single    1.525  0.020  1.525
 FP7  C4   C3   aromatic  1.391  0.020  1.391
 FP7  C    C1   aromatic  1.392  0.020  1.392
 FP7  C3   C6   single    1.505  0.020  1.505
 FP7  C3   C2   aromatic  1.392  0.020  1.392
 FP7  C1   C2   aromatic  1.387  0.020  1.387
 FP7  C6   N    single    1.467  0.020  1.467
 FP7  N    C7   single    1.354  0.020  1.354
 FP7  N    C11  single    1.391  0.020  1.391
 FP7  C7   C8   double    1.361  0.020  1.361
 FP7  C14  C13  single    1.480  0.020  1.480
 FP7  O    C11  double    1.227  0.020  1.227
 FP7  C11  C10  single    1.440  0.020  1.440
 FP7  C13  O1   aromatic  1.334  0.020  1.334
 FP7  C13  C12  aromatic  1.360  0.020  1.360
 FP7  C8   C12  single    1.461  0.020  1.461
 FP7  C8   C9   single    1.421  0.020  1.421
 FP7  O1   N1   aromatic  1.366  0.020  1.366
 FP7  C12  C15  aromatic  1.426  0.020  1.426
 FP7  C10  C9   double    1.356  0.020  1.356
 FP7  N1   C15  aromatic  1.300  0.020  1.300
 FP7  C15  C16  single    1.486  0.020  1.486
 FP7  C1   H1   single    0.930  0.020  1.080
 FP7  C2   H2   single    0.930  0.020  1.080
 FP7  C4   H3   single    0.930  0.020  1.080
 FP7  C5   H4   single    0.930  0.020  1.080
 FP7  C6   H5   single    0.970  0.020  1.090
 FP7  C6   H6   single    0.970  0.020  1.090
 FP7  C7   H7   single    0.930  0.020  1.080
 FP7  C17  H8   single    0.970  0.020  1.090
 FP7  O2   H9   single    0.850  0.020  0.980
 FP7  C18  H10  single    0.970  0.020  1.090
 FP7  C18  H11  single    0.970  0.020  1.090
 FP7  C18  H12  single    0.970  0.020  1.090
 FP7  C10  H13  single    0.930  0.020  1.080
 FP7  C9   H14  single    0.930  0.020  1.080
 FP7  C16  H15  single    0.970  0.020  1.090
 FP7  C16  H16  single    0.970  0.020  1.090
 FP7  C16  H17  single    0.970  0.020  1.090
 FP7  C14  H18  single    0.970  0.020  1.090
 FP7  C14  H19  single    0.970  0.020  1.090
 FP7  C14  H20  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
 FP7  H1   C1   C    120.18  3.000
 FP7  H1   C1   C2   119.13  3.000
 FP7  C    C1   C2   120.69  3.000
 FP7  H2   C2   C3   119.65  3.000
 FP7  H2   C2   C1   119.59  3.000
 FP7  C3   C2   C1   120.76  3.000
 FP7  C6   C3   C4   120.06  3.000
 FP7  C6   C3   C2   121.41  3.000
 FP7  C4   C3   C2   118.53  3.000
 FP7  H3   C4   C5   119.16  3.000
 FP7  H3   C4   C3   120.13  3.000
 FP7  C5   C4   C3   120.70  3.000
 FP7  H4   C5   C    119.77  3.000
 FP7  H4   C5   C4   119.41  3.000
 FP7  C    C5   C4   120.81  3.000
 FP7  H6   C6   H5   107.30  3.000
 FP7  H6   C6   N    108.57  3.000
 FP7  H5   C6   N    107.30  3.000
 FP7  H6   C6   C3   111.43  3.000
 FP7  H5   C6   C3   110.46  3.000
 FP7  N    C6   C3   111.60  3.000
 FP7  H7   C7   C8   121.37  3.000
 FP7  H7   C7   N    115.67  3.000
 FP7  C8   C7   N    122.95  3.000
 FP7  C13  C12  C15  103.59  3.000
 FP7  C15  C12  C8   128.31  3.000
 FP7  C13  C12  C8   128.08  3.000
 FP7  C10  C11  N    114.48  3.000
 FP7  C10  C11  O    124.71  3.000
 FP7  N    C11  O    120.80  3.000
 FP7  C11  N    C7   122.88  3.000
 FP7  C11  N    C6   118.66  3.000
 FP7  C7   N    C6   118.39  3.000
 FP7  C17  C    C5   120.01  3.000
 FP7  C17  C    C1   121.44  3.000
 FP7  C5   C    C1   118.51  3.000
 FP7  H8   C17  C18  107.95  3.000
 FP7  H8   C17  O2   110.38  3.000
 FP7  C18  C17  O2   111.87  3.000
 FP7  H8   C17  C    107.85  3.000
 FP7  C18  C17  C    110.48  3.000
 FP7  O2   C17  C    108.24  3.000
 FP7  H9   O2   C17  108.13  3.000
 FP7  H12  C18  H11  108.18  3.000
 FP7  H12  C18  H10  108.40  3.000
 FP7  H11  C18  H10  107.51  3.000
 FP7  H12  C18  C17  110.97  3.000
 FP7  H11  C18  C17  110.70  3.000
 FP7  H10  C18  C17  110.97  3.000
 FP7  H13  C10  C9   120.97  3.000
 FP7  H13  C10  C11  116.93  3.000
 FP7  C9   C10  C11  122.08  3.000
 FP7  H14  C9   C8   119.55  3.000
 FP7  H14  C9   C10  119.56  3.000
 FP7  C8   C9   C10  120.88  3.000
 FP7  C9   C8   C12  122.74  3.000
 FP7  C9   C8   C7   116.69  3.000
 FP7  C12  C8   C7   120.57  3.000
 FP7  N1   C15  C16  121.38  3.000
 FP7  C16  C15  C12  127.75  3.000
 FP7  N1   C15  C12  110.87  3.000
 FP7  H17  C16  H16  108.62  3.000
 FP7  H17  C16  H15  107.39  3.000
 FP7  H16  C16  H15  107.96  3.000
 FP7  H17  C16  C15  110.62  3.000
 FP7  H16  C16  C15  111.02  3.000
 FP7  H15  C16  C15  111.10  3.000
 FP7  O1   N1   C15  106.43  3.000
 FP7  C13  O1   N1   109.97  3.000
 FP7  C14  C13  O1   118.19  3.000
 FP7  O1   C13  C12  109.13  3.000
 FP7  C14  C13  C12  132.68  3.000
 FP7  H20  C14  H19  107.86  3.000
 FP7  H20  C14  H18  107.81  3.000
 FP7  H19  C14  H18  108.30  3.000
 FP7  H20  C14  C13  111.44  3.000
 FP7  H19  C14  C13  110.04  3.000
 FP7  H18  C14  C13  111.27  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
 FP7  CONST_01  C4   C5   C    C1      0.00   0.0  0
 FP7  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 FP7  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 FP7  CONST_04  C5   C    C1   C2      0.00   0.0  0
 FP7  CONST_05  C    C5   C4   C3      0.00   0.0  0
 FP7  CONST_06  C    C1   C2   C3      0.00   0.0  0
 FP7  CONST_07  N1   O1   C13  C12     0.00   0.0  0
 FP7  CONST_08  O1   N1   C15  C12     0.00   0.0  0
 FP7  CONST_09  O1   C13  C12  C15     0.00   0.0  0
 FP7  CONST_10  C13  O1   N1   C15     0.00   0.0  0
 FP7  CONST_11  C13  C12  C15  N1      0.00   0.0  0
 FP7  CONST_12  O1   C13  C12  C8    180.00   0.0  0
 FP7  CONST_13  N1   C15  C12  C8    180.00   0.0  0
 FP7  CONST_14  C10  C11  N    C7      0.00   0.0  0
 FP7  CONST_15  C6   C3   C2   C1    180.00   0.0  0
 FP7  CONST_16  C17  C    C1   C2    180.00   0.0  0
 FP7  CONST_17  C17  C    C5   C4    180.00   0.0  0
 FP7  CONST_18  C6   C3   C4   C5    180.00   0.0  0
 FP7  CONST_19  C14  C13  C12  C8      0.00   0.0  0
 FP7  CONST_20  C16  C15  C12  C8      0.00   0.0  0
 FP7  CONST_21  C14  C13  C12  C15   180.00   0.0  0
 FP7  CONST_22  C13  C12  C15  C16   180.00   0.0  0
 FP7  CONST_23  O1   N1   C15  C16   180.00   0.0  0
 FP7  CONST_24  C14  C13  O1   N1    180.00   0.0  0
 FP7  CONST_25  C10  C11  N    C6    180.00   0.0  0
 FP7  CONST_26  O    C11  N    C7    180.00   0.0  0
 FP7  CONST_27  H4   C5   C    C1    180.00   0.0  0
 FP7  CONST_28  H3   C4   C3   C2    180.00   0.0  0
 FP7  CONST_29  H1   C1   C2   C3    180.00   0.0  0
 FP7  CONST_30  H2   C2   C3   C4    180.00   0.0  0
 FP7  CONST_31  O    C11  N    C6      0.00   0.0  0
 FP7  Var_01    C13  C12  C8   C7    -50.34  30.0  2
 FP7  Var_02    N    C6   C3   C2     94.36  30.0  2
 FP7  Var_03    C7   N    C6   C3     89.67  30.0  3
 FP7  Var_04    H18  C14  C13  C12  -142.33  30.0  2
 FP7  Var_05    H15  C16  C15  C12    71.78  30.0  2

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
 FP7  chir_01  C17  O2  C  C18  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
 FP7  plan-1  C12  0.020
 FP7  plan-1  C8   0.020
 FP7  plan-1  C15  0.020
 FP7  plan-1  C16  0.020
 FP7  plan-1  N1   0.020
 FP7  plan-1  O1   0.020
 FP7  plan-1  C13  0.020
 FP7  plan-1  C14  0.020
 FP7  plan-2  C1   0.020
 FP7  plan-2  C2   0.020
 FP7  plan-2  C3   0.020
 FP7  plan-2  C4   0.020
 FP7  plan-2  C5   0.020
 FP7  plan-2  C6   0.020
 FP7  plan-2  C    0.020
 FP7  plan-2  C17  0.020
 FP7  plan-2  H1   0.020
 FP7  plan-2  H2   0.020
 FP7  plan-2  H3   0.020
 FP7  plan-2  H4   0.020
 FP7  plan-3  C6   0.020
 FP7  plan-3  C7   0.020
 FP7  plan-3  C12  0.020
 FP7  plan-3  C11  0.020
 FP7  plan-3  N    0.020
 FP7  plan-3  C10  0.020
 FP7  plan-3  C9   0.020
 FP7  plan-3  C8   0.020
 FP7  plan-3  H7   0.020
 FP7  plan-3  H13  0.020
 FP7  plan-3  H14  0.020
 FP7  plan-3  O    0.020

