# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 09:56:39 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 2-(4-tert-butylphenyl)quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
#
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
 29F  29F  2-(4-tert-butylphenyl)quinazolin-4(3H)-one  ligand  39  21  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_29F
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
 29F  C    C  CH3   0  -0.631   5.4246   0.8844   1.2987
 29F  N    N  NR16  0  -0.739  -1.4325  -1.3929   0.1963
 29F  O    O  O     0  -0.451  -3.2590  -2.7104   0.3964
 29F  C1   C  CT    0  -0.175   4.9792   0.2084  -0.0056
 29F  N1   N  N     0  -0.477  -1.5040   0.9125  -0.0984
 29F  C2   C  CH3   0  -0.630   5.3880   1.0782  -1.2026
 29F  C3   C  CH3   0  -0.668   5.6944  -1.1372  -0.1191
 29F  C4   C  CR6   0   0.197   3.4642   0.0614   0.0019
 29F  C5   C  CR16  0  -0.291   2.6561   1.1983   0.1081
 29F  C6   C  CR16  0  -0.259   1.2789   1.1110   0.1162
 29F  C7   C  CR6   0  -0.009   0.6418  -0.1290   0.0224
 29F  C8   C  CR16  0  -0.274   1.4361  -1.2658  -0.0908
 29F  C9   C  CR16  0  -0.319   2.8206  -1.1680  -0.0994
 29F  C10  C  CR6   0   0.512  -0.8312  -0.1768   0.0379
 29F  C11  C  CR6   0   0.535  -2.7945  -1.5963   0.2368
 29F  C12  C  CR66  0  -0.107  -3.5643  -0.3707   0.0773
 29F  C13  C  CR16  0  -0.277  -4.9613  -0.3953   0.0862
 29F  C14  C  CR16  0  -0.261  -5.6700   0.7772  -0.0576
 29F  C15  C  CR16  0  -0.237  -4.9873   1.9893  -0.2139
 29F  C16  C  CR16  0  -0.321  -3.6104   2.0257  -0.2257
 29F  C17  C  CR66  0   0.269  -2.8731   0.8416  -0.0780
 29F  H    H  HCH3  0   0.230   5.0279   1.8956   1.3968
 29F  HA   H  HCH3  0   0.231   5.0994   0.3129   2.1700
 29F  HB   H  HCH3  0   0.230   6.5135   0.9551   1.3333
 29F  HN   H  HNR6  0   0.430  -0.8626  -2.2150   0.3425
 29F  H2   H  HCH3  0   0.230   6.4746   1.1767  -1.2438
 29F  H2A  H  HCH3  0   0.231   5.0572   0.6346  -2.1433
 29F  H2B  H  HCH3  0   0.229   4.9686   2.0831  -1.1407
 29F  H3   H  HCH3  0   0.233   5.4718  -1.7952   0.7227
 29F  H3A  H  HCH3  0   0.232   5.4352  -1.6650  -1.0385
 29F  H3B  H  HCH3  0   0.241   6.7731  -0.9743  -0.1293
 29F  H5   H  HCR6  0   0.254   3.1080   2.1794   0.1876
 29F  H6   H  HCR6  0   0.260   0.6827   2.0090   0.2019
 29F  H8   H  HCR6  0   0.249   1.0086  -2.2549  -0.1992
 29F  H9   H  HCR6  0   0.262   3.3932  -2.0806  -0.1879
 29F  H13  H  HCR6  0   0.269  -5.4801  -1.3368   0.2093
 29F  H14  H  HCR6  0   0.267  -6.7513   0.7622  -0.0534
 29F  H15  H  HCR6  0   0.270  -5.5483   2.9075  -0.3292
 29F  H16  H  HCR6  0   0.266  -3.0781   2.9597  -0.3514

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
 29F  C    C1   single    1.535  0.020  1.535
 29F  N    C10  single    1.366  0.020  1.366
 29F  N    C11  single    1.378  0.020  1.378
 29F  O    C11  double    1.218  0.020  1.218
 29F  C1   C2   single    1.535  0.020  1.535
 29F  C1   C3   single    1.528  0.020  1.528
 29F  C1   C4   single    1.522  0.020  1.522
 29F  N1   C10  double    1.288  0.020  1.288
 29F  N1   C17  single    1.371  0.020  1.371
 29F  C4   C5   aromatic  1.399  0.020  1.399
 29F  C4   C9   aromatic  1.391  0.020  1.391
 29F  C5   C6   aromatic  1.380  0.020  1.380
 29F  C6   C7   aromatic  1.397  0.020  1.397
 29F  C7   C8   aromatic  1.391  0.020  1.391
 29F  C7   C10  single    1.474  0.020  1.474
 29F  C8   C9   aromatic  1.388  0.020  1.388
 29F  C11  C12  single    1.456  0.020  1.456
 29F  C12  C13  aromatic  1.397  0.020  1.397
 29F  C12  C17  aromatic  1.404  0.020  1.404
 29F  C13  C14  aromatic  1.378  0.020  1.378
 29F  C14  C15  aromatic  1.400  0.020  1.400
 29F  C15  C16  aromatic  1.377  0.020  1.377
 29F  C16  C17  aromatic  1.403  0.020  1.403
 29F  C    H    single    0.970  0.020  1.090
 29F  C    HA   single    0.970  0.020  1.090
 29F  C    HB   single    0.970  0.020  1.090
 29F  N    HN   single    0.860  0.020  1.020
 29F  C2   H2   single    0.970  0.020  1.090
 29F  C2   H2A  single    0.970  0.020  1.090
 29F  C2   H2B  single    0.970  0.020  1.090
 29F  C3   H3   single    0.970  0.020  1.090
 29F  C3   H3A  single    0.970  0.020  1.090
 29F  C3   H3B  single    0.970  0.020  1.090
 29F  C5   H5   single    0.930  0.020  1.080
 29F  C6   H6   single    0.930  0.020  1.080
 29F  C8   H8   single    0.930  0.020  1.080
 29F  C9   H9   single    0.930  0.020  1.080
 29F  C13  H13  single    0.930  0.020  1.080
 29F  C14  H14  single    0.930  0.020  1.080
 29F  C15  H15  single    0.930  0.020  1.080
 29F  C16  H16  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
 29F  HB   C    HA   107.80  3.000
 29F  HB   C    H    107.45  3.000
 29F  HA   C    H    107.77  3.000
 29F  HB   C    C1   110.17  3.000
 29F  HA   C    C1   111.18  3.000
 29F  H    C    C1   112.29  3.000
 29F  HN   N    C11  115.66  3.000
 29F  HN   N    C10  119.51  3.000
 29F  C11  N    C10  124.76  3.000
 29F  C4   C1   C3   112.41  3.000
 29F  C4   C1   C2   108.88  3.000
 29F  C3   C1   C2   108.45  3.000
 29F  C4   C1   C    109.09  3.000
 29F  C3   C1   C    108.37  3.000
 29F  C2   C1   C    109.62  3.000
 29F  C17  N1   C10  118.46  3.000
 29F  H2B  C2   H2A  107.88  3.000
 29F  H2B  C2   H2   107.56  3.000
 29F  H2A  C2   H2   107.81  3.000
 29F  H2B  C2   C1   112.05  3.000
 29F  H2A  C2   C1   111.17  3.000
 29F  H2   C2   C1   110.21  3.000
 29F  H3B  C3   H3A  107.41  3.000
 29F  H3B  C3   H3   107.39  3.000
 29F  H3A  C3   H3   108.05  3.000
 29F  H3B  C3   C1   109.38  3.000
 29F  H3A  C3   C1   112.17  3.000
 29F  H3   C3   C1   112.22  3.000
 29F  C9   C4   C5   117.16  3.000
 29F  C9   C4   C1   123.04  3.000
 29F  C5   C4   C1   119.79  3.000
 29F  H5   C5   C6   118.25  3.000
 29F  H5   C5   C4   120.05  3.000
 29F  C6   C5   C4   121.70  3.000
 29F  H6   C6   C7   119.40  3.000
 29F  H6   C6   C5   119.88  3.000
 29F  C7   C6   C5   120.72  3.000
 29F  C10  C7   C8   123.01  3.000
 29F  C10  C7   C6   118.93  3.000
 29F  C8   C7   C6   118.05  3.000
 29F  H8   C8   C9   117.22  3.000
 29F  H8   C8   C7   121.94  3.000
 29F  C9   C8   C7   120.82  3.000
 29F  H9   C9   C8   117.99  3.000
 29F  H9   C9   C4   120.46  3.000
 29F  C8   C9   C4   121.55  3.000
 29F  C7   C10  N1   119.58  3.000
 29F  C7   C10  N    118.04  3.000
 29F  N1   C10  N    122.38  3.000
 29F  C12  C11  O    125.65  3.000
 29F  C12  C11  N    113.28  3.000
 29F  O    C11  N    121.07  3.000
 29F  C17  C12  C13  120.54  3.000
 29F  C17  C12  C11  118.60  3.000
 29F  C13  C12  C11  120.87  3.000
 29F  H13  C13  C14  120.39  3.000
 29F  H13  C13  C12  119.70  3.000
 29F  C14  C13  C12  119.91  3.000
 29F  H14  C14  C15  120.01  3.000
 29F  H14  C14  C13  120.14  3.000
 29F  C15  C14  C13  119.85  3.000
 29F  H15  C15  C16  119.66  3.000
 29F  H15  C15  C14  119.58  3.000
 29F  C16  C15  C14  120.76  3.000
 29F  H16  C16  C17  118.83  3.000
 29F  H16  C16  C15  121.03  3.000
 29F  C17  C16  C15  120.14  3.000
 29F  C16  C17  C12  118.80  3.000
 29F  C16  C17  N1   118.67  3.000
 29F  C12  C17  N1   122.53  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
 29F  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 29F  CONST_02  C7   C8   C9   C4      0.00   0.0  0
 29F  CONST_03  C8   C9   C4   C5      0.00   0.0  0
 29F  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 29F  CONST_05  C9   C4   C5   C6      0.00   0.0  0
 29F  CONST_06  C9   C8   C7   C6      0.00   0.0  0
 29F  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 29F  CONST_08  C15  C16  C17  C12     0.00   0.0  0
 29F  CONST_09  C16  C17  C12  C13     0.00   0.0  0
 29F  CONST_10  C16  C15  C14  C13     0.00   0.0  0
 29F  CONST_11  C17  C12  C13  C14     0.00   0.0  0
 29F  CONST_12  C17  C16  C15  C14     0.00   0.0  0
 29F  CONST_13  C10  C7   C6   C5    180.00   0.0  0
 29F  CONST_14  C10  C7   C8   C9    180.00   0.0  0
 29F  CONST_15  C17  N1   C10  N       0.00   0.0  0
 29F  CONST_16  C11  N    C10  N1      0.00   0.0  0
 29F  CONST_17  C11  N    C10  C7    180.00   0.0  0
 29F  CONST_18  C17  N1   C10  C7    180.00   0.0  0
 29F  CONST_19  C12  C11  N    C10     0.00   0.0  0
 29F  CONST_20  C6   C5   C4   C1    180.00   0.0  0
 29F  CONST_21  C8   C9   C4   C1    180.00   0.0  0
 29F  CONST_22  C10  N    C11  O     180.00   0.0  0
 29F  CONST_23  H16  C16  C17  N1      0.00   0.0  0
 29F  CONST_24  H6   C6   C5   C4    180.00   0.0  0
 29F  CONST_25  H8   C8   C9   C4    180.00   0.0  0
 29F  CONST_26  H9   C9   C4   C5    180.00   0.0  0
 29F  CONST_27  H5   C5   C6   C7    180.00   0.0  0
 29F  CONST_28  H13  C13  C12  C11     0.00   0.0  0
 29F  CONST_29  H14  C14  C13  C12   180.00   0.0  0
 29F  CONST_30  H15  C15  C14  C13   180.00   0.0  0
 29F  CONST_31  HN   N    C10  N1    180.00   0.0  0
 29F  Var_01    C6   C7   C10  N    -168.04  30.0  3
 29F  Var_02    C5   C4   C1   C      59.41  30.0  2
 29F  Var_03    H    C    C1   C4    -63.00  30.0  3
 29F  Var_04    H2   C2   C1   C4   -178.55  30.0  3
 29F  Var_05    H3   C3   C1   C4    -61.45  30.0  3

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
 29F  plan-1  C1   0.020
 29F  plan-1  C4   0.020
 29F  plan-1  C5   0.020
 29F  plan-1  C6   0.020
 29F  plan-1  C7   0.020
 29F  plan-1  C8   0.020
 29F  plan-1  C9   0.020
 29F  plan-1  C10  0.020
 29F  plan-1  H5   0.020
 29F  plan-1  H6   0.020
 29F  plan-1  H8   0.020
 29F  plan-1  H9   0.020
 29F  plan-2  N    0.020
 29F  plan-2  O    0.020
 29F  plan-2  N1   0.020
 29F  plan-2  C7   0.020
 29F  plan-2  C10  0.020
 29F  plan-2  C11  0.020
 29F  plan-2  C12  0.020
 29F  plan-2  C13  0.020
 29F  plan-2  C14  0.020
 29F  plan-2  C15  0.020
 29F  plan-2  C16  0.020
 29F  plan-2  C17  0.020
 29F  plan-2  HN   0.020
 29F  plan-2  H13  0.020
 29F  plan-2  H14  0.020
 29F  plan-2  H15  0.020
 29F  plan-2  H16  0.020

