# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 16:33:47 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 3-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzyl]imidazolidine-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CNC(=O)N1Cc2ccc(cc2)C3=Nc4ccccc4C(=O)N3
#
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
 F35  F35  3-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzyl]imidazolidine-2,4-dione  ligand  39  25  .  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_F35
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
 F35  O1    O  O     0  -0.482  -4.7440  -2.1853   0.2051
 F35  C2    C  CR5   0   0.731  -4.9486  -1.1009  -0.2950
 F35  N     N  NR15  0  -0.672  -5.6025  -0.8070  -1.4310
 F35  C1    C  CH2   0  -0.361  -5.6631   0.6033  -1.6942
 F35  C     C  CR5   0   0.528  -4.8860   1.1778  -0.5314
 F35  O     O  O     0  -0.441  -4.6330   2.3406  -0.3217
 F35  N1    N  NR5   0  -0.535  -4.5215   0.1192   0.2474
 F35  C3    C  CH2   0  -0.425  -3.7194   0.2192   1.4501
 F35  C4    C  CR6   0   0.136  -2.2463   0.1275   1.1481
 F35  C5    C  CR16  0  -0.277  -1.5088   1.2743   0.8639
 F35  C6    C  CR16  0  -0.257  -0.1639   1.1913   0.5497
 F35  C9    C  CR16  0  -0.276  -1.6043  -1.1058   1.1207
 F35  C8    C  CR16  0  -0.283  -0.2597  -1.1959   0.7986
 F35  C7    C  CR6   0   0.011   0.4732  -0.0481   0.5033
 F35  C10   C  CR6   0   0.485   1.9077  -0.1051   0.1682
 F35  N3    N  NR16  0  -0.725   2.3788  -1.2593  -0.3884
 F35  C17   C  CR6   0   0.539   3.6944  -1.4794  -0.7347
 F35  O2    O  O     0  -0.449   4.0486  -2.5362  -1.2242
 F35  N2    N  N     0  -0.469   2.6577   0.9128   0.4048
 F35  C11   C  CR66  0   0.264   3.9905   0.8220   0.0887
 F35  C12   C  CR66  0  -0.106   4.5576  -0.3374  -0.4641
 F35  C16   C  CR16  0  -0.322   4.8180   1.9261   0.3390
 F35  C15   C  CR16  0  -0.236   6.1624   1.8637   0.0457
 F35  C14   C  CR16  0  -0.260   6.7218   0.7050  -0.5053
 F35  C13   C  CR16  0  -0.276   5.9226  -0.3880  -0.7590
 F35  H     H  HNR5  0   0.421  -6.0385  -1.5096  -2.0045
 F35  H11C  H  HCH2  0   0.296  -5.1923   0.8800  -2.6399
 F35  H12C  H  HCH2  0   0.297  -6.6845   0.9911  -1.6935
 F35  H31C  H  HCH2  0   0.292  -3.9577   1.1680   1.9288
 F35  H32C  H  HCH2  0   0.293  -4.0267  -0.5739   2.1301
 F35  H5    H  HCR6  0   0.261  -1.9902   2.2436   0.8890
 F35  H9    H  HCR6  0   0.265  -2.1530  -2.0073   1.3593
 F35  H6    H  HCR6  0   0.264   0.3967   2.0900   0.3318
 F35  H8    H  HCR6  0   0.265   0.2077  -2.1725   0.8137
 F35  H3    H  HNR6  0   0.432   1.7299  -2.0056  -0.6033
 F35  H16   H  HCR6  0   0.267   4.3813   2.8195   0.7657
 F35  H13   H  HCR6  0   0.270   6.3439  -1.2885  -1.1855
 F35  H15   H  HCR6  0   0.270   6.7939   2.7196   0.2454
 F35  H14   H  HCR6  0   0.267   7.7792   0.6694  -0.7296

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
 F35  O1   C2    double    1.212  0.020  1.212
 F35  C2   N     single    1.343  0.020  1.343
 F35  C2   N1    single    1.402  0.020  1.402
 F35  N    C1    single    1.436  0.020  1.436
 F35  C1   C     single    1.512  0.020  1.512
 F35  C    O     double    1.208  0.020  1.208
 F35  C    N1    single    1.364  0.020  1.364
 F35  N1   C3    single    1.449  0.020  1.449
 F35  C3   C4    single    1.507  0.020  1.507
 F35  C4   C5    aromatic  1.393  0.020  1.393
 F35  C4   C9    aromatic  1.391  0.020  1.391
 F35  C5   C6    aromatic  1.384  0.020  1.384
 F35  C6   C7    aromatic  1.394  0.020  1.394
 F35  C9   C8    aromatic  1.386  0.020  1.386
 F35  C8   C7    aromatic  1.394  0.020  1.394
 F35  C7   C10   single    1.474  0.020  1.474
 F35  C10  N3    single    1.365  0.020  1.365
 F35  C10  N2    double    1.286  0.020  1.286
 F35  N3   C17   single    1.378  0.020  1.378
 F35  C17  O2    double    1.217  0.020  1.217
 F35  C17  C12   single    1.457  0.020  1.457
 F35  N2   C11   single    1.373  0.020  1.373
 F35  C11  C12   aromatic  1.404  0.020  1.404
 F35  C11  C16   aromatic  1.402  0.020  1.402
 F35  C12  C13   aromatic  1.397  0.020  1.397
 F35  C16  C15   aromatic  1.377  0.020  1.377
 F35  C15  C14   aromatic  1.400  0.020  1.400
 F35  C14  C13   aromatic  1.378  0.020  1.378
 F35  N    H     single    0.860  0.020  1.020
 F35  C1   H11C  single    0.970  0.020  1.090
 F35  C1   H12C  single    0.970  0.020  1.090
 F35  C3   H31C  single    0.970  0.020  1.090
 F35  C3   H32C  single    0.970  0.020  1.090
 F35  C5   H5    single    0.930  0.020  1.080
 F35  C9   H9    single    0.930  0.020  1.080
 F35  C6   H6    single    0.930  0.020  1.080
 F35  C8   H8    single    0.930  0.020  1.080
 F35  N3   H3    single    0.860  0.020  1.020
 F35  C16  H16   single    0.930  0.020  1.080
 F35  C13  H13   single    0.930  0.020  1.080
 F35  C15  H15   single    0.930  0.020  1.080
 F35  C14  H14   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
 F35  N1    C2   N     106.57  3.000
 F35  N1    C2   O1    124.60  3.000
 F35  N     C2   O1    128.83  3.000
 F35  H     N    C1    124.26  3.000
 F35  H     N    C2    122.70  3.000
 F35  C1    N    C2    112.98  3.000
 F35  H12C  C1   H11C  108.27  3.000
 F35  H12C  C1   C     110.20  3.000
 F35  H11C  C1   C     110.37  3.000
 F35  H12C  C1   N     112.83  3.000
 F35  H11C  C1   N     112.92  3.000
 F35  C     C1   N     102.15  3.000
 F35  N1    C    O     126.29  3.000
 F35  N1    C    C1    106.35  3.000
 F35  O     C    C1    127.36  3.000
 F35  C3    N1   C     124.63  3.000
 F35  C3    N1   C2    123.36  3.000
 F35  C     N1   C2    111.91  3.000
 F35  H32C  C3   H31C  107.35  3.000
 F35  H32C  C3   C4    110.90  3.000
 F35  H31C  C3   C4    110.80  3.000
 F35  H32C  C3   N1    108.17  3.000
 F35  H31C  C3   N1    107.69  3.000
 F35  C4    C3   N1    111.75  3.000
 F35  C9    C4   C5    118.80  3.000
 F35  C9    C4   C3    120.62  3.000
 F35  C5    C4   C3    120.57  3.000
 F35  H5    C5   C6    119.42  3.000
 F35  H5    C5   C4    119.80  3.000
 F35  C6    C5   C4    120.77  3.000
 F35  H6    C6   C7    119.68  3.000
 F35  H6    C6   C5    119.99  3.000
 F35  C7    C6   C5    120.33  3.000
 F35  H9    C9   C8    119.28  3.000
 F35  H9    C9   C4    120.03  3.000
 F35  C8    C9   C4    120.68  3.000
 F35  H8    C8   C7    121.25  3.000
 F35  H8    C8   C9    118.32  3.000
 F35  C7    C8   C9    120.40  3.000
 F35  C10   C7   C8    121.88  3.000
 F35  C10   C7   C6    119.11  3.000
 F35  C8    C7   C6    119.00  3.000
 F35  N2    C10  N3    122.87  3.000
 F35  N2    C10  C7    119.67  3.000
 F35  N3    C10  C7    117.46  3.000
 F35  H3    N3   C17   116.17  3.000
 F35  H3    N3   C10   119.26  3.000
 F35  C17   N3   C10   124.53  3.000
 F35  C12   C17  O2    125.65  3.000
 F35  C12   C17  N3    113.19  3.000
 F35  O2    C17  N3    121.16  3.000
 F35  C11   N2   C10   118.13  3.000
 F35  C16   C11  C12   118.82  3.000
 F35  C16   C11  N2    118.67  3.000
 F35  C12   C11  N2    122.50  3.000
 F35  C13   C12  C11   120.50  3.000
 F35  C13   C12  C17   120.74  3.000
 F35  C11   C12  C17   118.76  3.000
 F35  H16   C16  C15   121.01  3.000
 F35  H16   C16  C11   118.84  3.000
 F35  C15   C16  C11   120.15  3.000
 F35  H15   C15  C14   119.61  3.000
 F35  H15   C15  C16   119.63  3.000
 F35  C14   C15  C16   120.76  3.000
 F35  H14   C14  C13   120.19  3.000
 F35  H14   C14  C15   119.98  3.000
 F35  C13   C14  C15   119.83  3.000
 F35  H13   C13  C14   120.47  3.000
 F35  H13   C13  C12   119.59  3.000
 F35  C14   C13  C12   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
 F35  CONST_01  C7    C6   C5   C4      0.00   0.0  0
 F35  CONST_02  C7    C8   C9   C4      0.00   0.0  0
 F35  CONST_03  C8    C9   C4   C5      0.00   0.0  0
 F35  CONST_04  C8    C7   C6   C5      0.00   0.0  0
 F35  CONST_05  C9    C4   C5   C6      0.00   0.0  0
 F35  CONST_06  C9    C8   C7   C6      0.00   0.0  0
 F35  CONST_07  C14   C13  C12  C11     0.00   0.0  0
 F35  CONST_08  C14   C15  C16  C11     0.00   0.0  0
 F35  CONST_09  C15   C16  C11  C12     0.00   0.0  0
 F35  CONST_10  C15   C14  C13  C12     0.00   0.0  0
 F35  CONST_11  C13   C12  C11  C16     0.00   0.0  0
 F35  CONST_12  C13   C14  C15  C16     0.00   0.0  0
 F35  CONST_13  C10   C7   C6   C5    180.00   0.0  0
 F35  CONST_14  C10   C7   C8   C9    180.00   0.0  0
 F35  CONST_15  C     C1   N    C2      0.00   0.0  0
 F35  CONST_16  C1    C    N1   C2      0.00   0.0  0
 F35  CONST_17  C     N1   C2   N       0.00   0.0  0
 F35  CONST_18  N1    C    C1   N       0.00   0.0  0
 F35  CONST_19  N1    C2   N    C1      0.00   0.0  0
 F35  CONST_20  C17   N3   C10  C7    180.00   0.0  0
 F35  CONST_21  C11   N2   C10  C7    180.00   0.0  0
 F35  CONST_22  C12   C17  N3   C10     0.00   0.0  0
 F35  CONST_23  C11   N2   C10  N3      0.00   0.0  0
 F35  CONST_24  N2    C10  N3   C17     0.00   0.0  0
 F35  CONST_25  C6    C5   C4   C3    180.00   0.0  0
 F35  CONST_26  C8    C9   C4   C3    180.00   0.0  0
 F35  CONST_27  C1    N    C2   O1    180.00   0.0  0
 F35  CONST_28  C     N1   C2   O1    180.00   0.0  0
 F35  CONST_29  O     C    N1   C2    180.00   0.0  0
 F35  CONST_30  C3    N1   C2   N     180.00   0.0  0
 F35  CONST_31  C3    N1   C    C1    180.00   0.0  0
 F35  CONST_32  O2    C17  N3   C10   180.00   0.0  0
 F35  CONST_33  H6    C6   C5   C4    180.00   0.0  0
 F35  CONST_34  H8    C8   C9   C4    180.00   0.0  0
 F35  CONST_35  H9    C9   C4   C5    180.00   0.0  0
 F35  CONST_36  H5    C5   C4   C9    180.00   0.0  0
 F35  CONST_37  H13   C13  C12  C17     0.00   0.0  0
 F35  CONST_38  H16   C16  C11  N2      0.00   0.0  0
 F35  CONST_39  H15   C15  C16  C11   180.00   0.0  0
 F35  CONST_40  H14   C14  C13  C12   180.00   0.0  0
 F35  CONST_41  H     N    C1   C     180.00   0.0  0
 F35  CONST_42  H3    N3   C10  C7      0.00   0.0  0
 F35  CONST_43  C3    N1   C2   O1      0.00   0.0  0
 F35  CONST_44  C3    N1   C    O       0.00   0.0  0
 F35  Var_01    N3    C10  C7   C6   -154.27  30.0  2
 F35  Var_02    C4    C3   N1   C2     87.31  30.0  3
 F35  Var_03    C5    C4   C3   N1     89.43  30.0  2
 F35  Var_04    H11C  C1   N    C2    120.15  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
 F35  plan-1  C3   0.020
 F35  plan-1  C4   0.020
 F35  plan-1  C5   0.020
 F35  plan-1  C6   0.020
 F35  plan-1  C9   0.020
 F35  plan-1  C8   0.020
 F35  plan-1  C7   0.020
 F35  plan-1  C10  0.020
 F35  plan-1  H5   0.020
 F35  plan-1  H9   0.020
 F35  plan-1  H6   0.020
 F35  plan-1  H8   0.020
 F35  plan-2  C7   0.020
 F35  plan-2  C10  0.020
 F35  plan-2  N3   0.020
 F35  plan-2  C17  0.020
 F35  plan-2  O2   0.020
 F35  plan-2  N2   0.020
 F35  plan-2  C11  0.020
 F35  plan-2  C12  0.020
 F35  plan-2  C16  0.020
 F35  plan-2  C15  0.020
 F35  plan-2  C14  0.020
 F35  plan-2  C13  0.020
 F35  plan-2  H3   0.020
 F35  plan-2  H16  0.020
 F35  plan-2  H13  0.020
 F35  plan-2  H15  0.020
 F35  plan-2  H14  0.020
 F35  plan-3  O1   0.020
 F35  plan-3  C2   0.020
 F35  plan-3  N    0.020
 F35  plan-3  C1   0.020
 F35  plan-3  C    0.020
 F35  plan-3  O    0.020
 F35  plan-3  N1   0.020
 F35  plan-3  C3   0.020
 F35  plan-3  H    0.020

