# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 16:51:48 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCOC4=O
#
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
 F33  F33  2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]quinazolin-4(3H)-one  ligand  36  23  .  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_F33
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
 F33  O     O  O     0  -0.465  -4.6714   2.1134   0.3853
 F33  C4    C  CR5   0   0.713  -5.0074   0.9725   0.2038
 F33  C1    C  CH2   0  -0.198  -6.4052  -0.7779  -0.1631
 F33  N     N  NR5   0  -0.622  -4.2161  -0.1231  -0.0239
 F33  C5    C  CR6   0   0.385  -2.8231  -0.1286  -0.0295
 F33  C10   C  CR16  0  -0.285  -2.0737   0.9999  -0.3811
 F33  C9    C  CR16  0  -0.265  -0.6951   0.9415  -0.3869
 F33  C6    C  CR16  0  -0.321  -2.1484  -1.3080   0.2875
 F33  C7    C  CR16  0  -0.285  -0.7660  -1.3571   0.2671
 F33  O10   O  O     0  -0.461  -6.2873   0.5961   0.2160
 F33  C8    C  CR6   0   0.003  -0.0146  -0.2338  -0.0669
 F33  C11   C  CR6   0   0.492   1.4559  -0.2404  -0.0804
 F33  N2    N  NR16  0  -0.729   2.0832  -1.4424  -0.2461
 F33  C18   C  CR6   0   0.538   3.4500  -1.6171  -0.2549
 F33  O1    O  O     0  -0.450   3.9422  -2.7209  -0.4021
 F33  N1    N  N     0  -0.474   2.0991   0.8658   0.0619
 F33  C12   C  CR66  0   0.265   3.4703   0.8252   0.0501
 F33  C17   C  CR66  0  -0.108   4.1893  -0.3730  -0.0893
 F33  C13   C  CR16  0  -0.323   4.1801   2.0263   0.1942
 F33  C14   C  CR16  0  -0.237   5.5574   2.0203   0.1974
 F33  C15   C  CR16  0  -0.261   6.2682   0.8224   0.0575
 F33  C2    C  CH2   0  -0.337  -5.0059  -1.3407   0.0396
 F33  C16   C  CR16  0  -0.276   5.5867  -0.3663  -0.0855
 F33  H11C  H  HCH2  0   0.270  -7.1535  -1.2555   0.4638
 F33  H12C  H  HCH2  0   0.263  -6.7202  -0.8305  -1.2060
 F33  H21C  H  HCH2  0   0.274  -4.8962  -1.8360   1.0076
 F33  H22C  H  HCH2  0   0.287  -4.7293  -2.0415  -0.7466
 F33  H6    H  HCR6  0   0.290  -2.6904  -2.1997   0.5693
 F33  H10   H  HCR6  0   0.282  -2.5557   1.9207  -0.6669
 F33  H7    H  HCR6  0   0.266  -0.2945  -2.2886   0.5532
 F33  H9    H  HCR6  0   0.265  -0.1348   1.8234  -0.6654
 F33  H2    H  HNR6  0   0.431   1.5289  -2.2714  -0.4170
 F33  H13   H  HCR6  0   0.266   3.6260   2.9493   0.3056
 F33  H16   H  HCR6  0   0.269   6.1270  -1.2969  -0.1980
 F33  H14   H  HCR6  0   0.270   6.0964   2.9518   0.3117
 F33  H15   H  HCR6  0   0.267   7.3495   0.8319   0.0616

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
 F33  O    C4    double    1.203  0.020  1.203
 F33  C4   N     single    1.370  0.020  1.370
 F33  C4   O10   single    1.334  0.020  1.334
 F33  C1   O10   single    1.430  0.020  1.430
 F33  C1   C2    single    1.522  0.020  1.522
 F33  N    C5    single    1.393  0.020  1.393
 F33  N    C2    single    1.453  0.020  1.453
 F33  C5   C6    aromatic  1.395  0.020  1.395
 F33  C5   C10   aromatic  1.399  0.020  1.399
 F33  C6   C7    aromatic  1.383  0.020  1.383
 F33  C7   C8    aromatic  1.392  0.020  1.392
 F33  C10  C9    aromatic  1.380  0.020  1.380
 F33  C9   C8    aromatic  1.395  0.020  1.395
 F33  C8   C11   single    1.471  0.020  1.471
 F33  C11  N2    single    1.366  0.020  1.366
 F33  C11  N1    double    1.287  0.020  1.287
 F33  N2   C18   single    1.378  0.020  1.378
 F33  C18  O1    double    1.218  0.020  1.218
 F33  C18  C17   single    1.457  0.020  1.457
 F33  N1   C12   single    1.372  0.020  1.372
 F33  C12  C17   aromatic  1.404  0.020  1.404
 F33  C12  C13   aromatic  1.403  0.020  1.403
 F33  C17  C16   aromatic  1.397  0.020  1.397
 F33  C13  C14   aromatic  1.377  0.020  1.377
 F33  C14  C15   aromatic  1.400  0.020  1.400
 F33  C15  C16   aromatic  1.378  0.020  1.378
 F33  C1   H11C  single    0.970  0.020  1.090
 F33  C1   H12C  single    0.970  0.020  1.090
 F33  C2   H21C  single    0.970  0.020  1.090
 F33  C2   H22C  single    0.970  0.020  1.090
 F33  C6   H6    single    0.930  0.020  1.080
 F33  C10  H10   single    0.930  0.020  1.080
 F33  C7   H7    single    0.930  0.020  1.080
 F33  C9   H9    single    0.930  0.020  1.080
 F33  N2   H2    single    0.860  0.020  1.020
 F33  C13  H13   single    0.930  0.020  1.080
 F33  C16  H16   single    0.930  0.020  1.080
 F33  C14  H14   single    0.930  0.020  1.080
 F33  C15  H15   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
 F33  O10   C4   N     109.26  3.000
 F33  O10   C4   O     122.28  3.000
 F33  N     C4   O     128.46  3.000
 F33  H12C  C1   H11C  109.36  3.000
 F33  H12C  C1   C2    112.03  3.000
 F33  H11C  C1   C2    113.19  3.000
 F33  H12C  C1   O10   108.88  3.000
 F33  H11C  C1   O10   109.03  3.000
 F33  C2    C1   O10   104.13  3.000
 F33  C2    N    C5    122.72  3.000
 F33  C2    N    C4    110.42  3.000
 F33  C5    N    C4    125.53  3.000
 F33  C6    C5   C10   118.67  3.000
 F33  C10   C5   N     122.23  3.000
 F33  C6    C5   N     119.08  3.000
 F33  H10   C10  C9    118.80  3.000
 F33  H10   C10  C5    121.07  3.000
 F33  C9    C10  C5    120.13  3.000
 F33  H9    C9   C8    119.56  3.000
 F33  H9    C9   C10   118.97  3.000
 F33  C8    C9   C10   121.46  3.000
 F33  H6    C6   C7    118.40  3.000
 F33  H6    C6   C5    120.94  3.000
 F33  C7    C6   C5    120.65  3.000
 F33  H7    C7   C8    121.51  3.000
 F33  H7    C7   C6    117.50  3.000
 F33  C8    C7   C6    120.95  3.000
 F33  C1    O10  C4    110.34  3.000
 F33  C11   C8   C7    122.57  3.000
 F33  C11   C8   C9    119.30  3.000
 F33  C7    C8   C9    118.13  3.000
 F33  N1    C11  N2    122.69  3.000
 F33  N1    C11  C8    119.65  3.000
 F33  N2    C11  C8    117.66  3.000
 F33  H2    N2   C18   116.01  3.000
 F33  H2    N2   C11   119.33  3.000
 F33  C18   N2   C11   124.60  3.000
 F33  C17   C18  O1    125.66  3.000
 F33  C17   C18  N2    113.23  3.000
 F33  O1    C18  N2    121.11  3.000
 F33  C12   N1   C11   118.22  3.000
 F33  C13   C12  C17   118.81  3.000
 F33  C13   C12  N1    118.65  3.000
 F33  C17   C12  N1    122.54  3.000
 F33  C16   C17  C12   120.50  3.000
 F33  C16   C17  C18   120.79  3.000
 F33  C12   C17  C18   118.70  3.000
 F33  H13   C13  C14   121.03  3.000
 F33  H13   C13  C12   118.80  3.000
 F33  C14   C13  C12   120.16  3.000
 F33  H14   C14  C15   119.62  3.000
 F33  H14   C14  C13   119.63  3.000
 F33  C15   C14  C13   120.75  3.000
 F33  H15   C15  C16   120.17  3.000
 F33  H15   C15  C14   119.99  3.000
 F33  C16   C15  C14   119.84  3.000
 F33  H22C  C2   H21C  108.81  3.000
 F33  H22C  C2   N     111.70  3.000
 F33  H21C  C2   N     111.34  3.000
 F33  H22C  C2   C1    112.05  3.000
 F33  H21C  C2   C1    112.20  3.000
 F33  N     C2   C1    100.61  3.000
 F33  H16   C16  C15   120.39  3.000
 F33  H16   C16  C17   119.66  3.000
 F33  C15   C16  C17   119.94  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
 F33  CONST_01  C8   C7   C6   C5      0.00   0.0  0
 F33  CONST_02  C8   C9   C10  C5      0.00   0.0  0
 F33  CONST_03  C7   C6   C5   C10     0.00   0.0  0
 F33  CONST_04  C7   C8   C9   C10     0.00   0.0  0
 F33  CONST_05  C6   C5   C10  C9      0.00   0.0  0
 F33  CONST_06  C6   C7   C8   C9      0.00   0.0  0
 F33  CONST_07  C15  C16  C17  C12     0.00   0.0  0
 F33  CONST_08  C15  C14  C13  C12     0.00   0.0  0
 F33  CONST_09  C14  C13  C12  C17     0.00   0.0  0
 F33  CONST_10  C14  C15  C16  C17     0.00   0.0  0
 F33  CONST_11  C16  C17  C12  C13     0.00   0.0  0
 F33  CONST_12  C16  C15  C14  C13     0.00   0.0  0
 F33  CONST_13  C7   C6   C5   N     180.00   0.0  0
 F33  CONST_14  C9   C10  C5   N     180.00   0.0  0
 F33  CONST_15  C11  C8   C9   C10   180.00   0.0  0
 F33  CONST_16  C11  C8   C7   C6    180.00   0.0  0
 F33  CONST_17  C18  N2   C11  C8    180.00   0.0  0
 F33  CONST_18  C12  N1   C11  C8    180.00   0.0  0
 F33  CONST_19  C17  C18  N2   C11     0.00   0.0  0
 F33  CONST_20  C12  N1   C11  N2      0.00   0.0  0
 F33  CONST_21  N1   C11  N2   C18     0.00   0.0  0
 F33  CONST_22  O1   C18  N2   C11   180.00   0.0  0
 F33  CONST_23  H6   C6   C5   N       0.00   0.0  0
 F33  CONST_24  H10  C10  C5   N       0.00   0.0  0
 F33  CONST_25  H7   C7   C6   C5    180.00   0.0  0
 F33  CONST_26  H9   C9   C10  C5    180.00   0.0  0
 F33  CONST_27  H16  C16  C17  C18     0.00   0.0  0
 F33  CONST_28  H13  C13  C12  N1      0.00   0.0  0
 F33  CONST_29  H14  C14  C13  C12   180.00   0.0  0
 F33  CONST_30  H15  C15  C16  C17   180.00   0.0  0
 F33  CONST_31  H2   N2   C11  C8      0.00   0.0  0
 F33  Var_01    C6   C5   N    C4    153.19  30.0  2
 F33  Var_02    C1   C2   N    C4     19.44  30.0  1
 F33  Var_03    C2   C1   O10  C4     18.66  30.0  1
 F33  Var_04    N    C4   O10  C1     -6.68  30.0  1
 F33  Var_05    O10  C1   C2   N     -22.06  30.0  1
 F33  Var_06    O10  C4   N    C5   -176.19  30.0  1
 F33  Var_07    N2   C11  C8   C9   -156.85  30.0  2

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
 F33  plan-1  N    0.020
 F33  plan-1  C5   0.020
 F33  plan-1  C10  0.020
 F33  plan-1  C9   0.020
 F33  plan-1  C6   0.020
 F33  plan-1  C7   0.020
 F33  plan-1  C8   0.020
 F33  plan-1  C11  0.020
 F33  plan-1  H6   0.020
 F33  plan-1  H10  0.020
 F33  plan-1  H7   0.020
 F33  plan-1  H9   0.020
 F33  plan-2  C8   0.020
 F33  plan-2  C11  0.020
 F33  plan-2  N2   0.020
 F33  plan-2  C18  0.020
 F33  plan-2  O1   0.020
 F33  plan-2  N1   0.020
 F33  plan-2  C12  0.020
 F33  plan-2  C17  0.020
 F33  plan-2  C13  0.020
 F33  plan-2  C14  0.020
 F33  plan-2  C15  0.020
 F33  plan-2  C16  0.020
 F33  plan-2  H2   0.020
 F33  plan-2  H13  0.020
 F33  plan-2  H16  0.020
 F33  plan-2  H14  0.020
 F33  plan-2  H15  0.020
 F33  plan-3  C4   0.020
 F33  plan-3  N    0.020
 F33  plan-3  C5   0.020
 F33  plan-3  C2   0.020
 F33  plan-4  O    0.020
 F33  plan-4  C4   0.020
 F33  plan-4  N    0.020
 F33  plan-4  O10  0.020

