# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 10:55:36 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: [4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenoxy]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COc1ccc(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
 32F  32F  '[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenoxy]acetic acid'  ligand  33  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_32F
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
 32F  O22   O  OC    -1  -0.620  -7.3254  -0.8465  -0.0548
 32F  C20   C  C      0   0.386  -6.4773   0.0601   0.0496
 32F  O21   O  O      0  -0.591  -6.6658   1.2670   0.2560
 32F  C18   C  CH2    0  -0.338  -5.0306  -0.4372  -0.1089
 32F  C8    C  CR6    0   0.497   1.4465  -0.1048   0.0197
 32F  N11   N  NR16   0  -0.731   1.9649  -1.3565   0.1996
 32F  C10   C  CR6    0   0.536   3.3094  -1.6539   0.2226
 32F  O19   O  O      0  -0.452   3.6980  -2.7978   0.3768
 32F  C12   C  CR66   0  -0.109   4.1600  -0.4827   0.0644
 32F  C17   C  CR16   0  -0.276   5.5523  -0.6012   0.0855
 32F  C16   C  CR16   0  -0.262   6.3403   0.5205  -0.0499
 32F  C15   C  CR16   0  -0.237   5.7412   1.7759  -0.2087
 32F  C14   C  CR16   0  -0.324   4.3701   1.9051  -0.2317
 32F  C13   C  CR66   0   0.266   3.5520   0.7735  -0.0937
 32F  N9    N  N      0  -0.479   2.1913   0.9371  -0.1249
 32F  C3    C  CR16   0  -0.254  -0.5846   1.2884   0.2530
 32F  C2    C  CR16   0  -0.336  -1.9500   1.4586   0.2636
 32F  C1    C  CR6    0   0.397  -2.8050   0.3755   0.0193
 32F  C4    C  CR16   0  -0.370  -2.2482  -0.8760  -0.2470
 32F  O2    O  O2     0  -0.451  -4.1135   0.6315   0.0609
 32F  C5    C  CR6    0  -0.013  -0.0155   0.0337   0.0058
 32F  C6    C  CR16   0  -0.281  -0.8710  -1.0342  -0.2500
 32F  H181  H  HCH2   0   0.234  -4.8385  -1.2255   0.6282
 32F  H182  H  HCH2   0   0.234  -4.9145  -0.8883  -1.1018
 32F  H11   H  HNR6   0   0.430   1.3381  -2.1335   0.3627
 32F  H17   H  HCR6   0   0.268   6.0037  -1.5765   0.2119
 32F  H16   H  HCR6   0   0.266   7.4182   0.4335  -0.0349
 32F  H15   H  HCR6   0   0.269   6.3631   2.6551  -0.3154
 32F  H14   H  HCR6   0   0.264   3.9039   2.8739  -0.3568
 32F  H6    H  HCR6   0   0.261  -0.4877  -2.0193  -0.4858
 32F  H4    H  HCR6   0   0.287  -2.8673  -1.7365  -0.4570
 32F  H2    H  HCR6   0   0.268  -2.3742   2.4326   0.4725
 32F  H3    H  HCR6   0   0.262   0.0582   2.1351   0.4513

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
 32F  O21  C20   deloc     1.239  0.020  1.239
 32F  C20  O22   deloc     1.246  0.020  1.246
 32F  C20  C18   single    1.538  0.020  1.538
 32F  C18  O2    single    1.418  0.020  1.418
 32F  C8   N11   single    1.367  0.020  1.367
 32F  C8   N9    double    1.289  0.020  1.289
 32F  C8   C5    single    1.469  0.020  1.469
 32F  N11  C10   single    1.377  0.020  1.377
 32F  C10  O19   double    1.218  0.020  1.218
 32F  C10  C12   single    1.456  0.020  1.456
 32F  C12  C17   aromatic  1.397  0.020  1.397
 32F  C12  C13   aromatic  1.405  0.020  1.405
 32F  C17  C16   aromatic  1.378  0.020  1.378
 32F  C16  C15   aromatic  1.400  0.020  1.400
 32F  C15  C14   aromatic  1.377  0.020  1.377
 32F  C14  C13   aromatic  1.403  0.020  1.403
 32F  C13  N9    single    1.371  0.020  1.371
 32F  C6   C4    aromatic  1.386  0.020  1.386
 32F  C6   C5    aromatic  1.392  0.020  1.392
 32F  C4   C1    aromatic  1.395  0.020  1.395
 32F  C1   C2    aromatic  1.401  0.020  1.401
 32F  C1   O2    single    1.334  0.020  1.334
 32F  C2   C3    aromatic  1.376  0.020  1.376
 32F  C3   C5    aromatic  1.400  0.020  1.400
 32F  C18  H181  single    0.970  0.020  1.090
 32F  C18  H182  single    0.970  0.020  1.090
 32F  N11  H11   single    0.860  0.020  1.020
 32F  C17  H17   single    0.930  0.020  1.080
 32F  C16  H16   single    0.930  0.020  1.080
 32F  C15  H15   single    0.930  0.020  1.080
 32F  C14  H14   single    0.930  0.020  1.080
 32F  C6   H6    single    0.930  0.020  1.080
 32F  C4   H4    single    0.930  0.020  1.080
 32F  C2   H2    single    0.930  0.020  1.080
 32F  C3   H3    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
 32F  C18   C20  O21   118.38  3.000
 32F  C18   C20  O22   113.35  3.000
 32F  O21   C20  O22   128.27  3.000
 32F  H182  C18  H181  107.13  3.000
 32F  H182  C18  O2    110.48  3.000
 32F  H181  C18  O2    110.36  3.000
 32F  H182  C18  C20   109.02  3.000
 32F  H181  C18  C20   109.15  3.000
 32F  O2    C18  C20   110.62  3.000
 32F  C5    C8   N9    119.86  3.000
 32F  C5    C8   N11   117.72  3.000
 32F  N9    C8   N11   122.41  3.000
 32F  H11   N11  C10   115.88  3.000
 32F  H11   N11  C8    119.32  3.000
 32F  C10   N11  C8    124.77  3.000
 32F  C12   C10  O19   125.65  3.000
 32F  C12   C10  N11   113.26  3.000
 32F  O19   C10  N11   121.09  3.000
 32F  C13   C12  C17   120.59  3.000
 32F  C13   C12  C10   118.60  3.000
 32F  C17   C12  C10   120.81  3.000
 32F  H17   C17  C16   120.45  3.000
 32F  H17   C17  C12   119.59  3.000
 32F  C16   C17  C12   119.96  3.000
 32F  H16   C16  C15   120.02  3.000
 32F  H16   C16  C17   120.21  3.000
 32F  C15   C16  C17   119.77  3.000
 32F  H15   C15  C14   119.62  3.000
 32F  H15   C15  C16   119.59  3.000
 32F  C14   C15  C16   120.80  3.000
 32F  H14   C14  C13   118.82  3.000
 32F  H14   C14  C15   120.97  3.000
 32F  C13   C14  C15   120.21  3.000
 32F  N9    C13  C14   118.70  3.000
 32F  N9    C13  C12   122.62  3.000
 32F  C14   C13  C12   118.68  3.000
 32F  C13   N9   C8    118.33  3.000
 32F  H3    C3   C5    119.50  3.000
 32F  H3    C3   C2    119.45  3.000
 32F  C5    C3   C2    121.04  3.000
 32F  H2    C2   C1    119.33  3.000
 32F  H2    C2   C3    120.10  3.000
 32F  C1    C2   C3    120.56  3.000
 32F  O2    C1   C4    124.71  3.000
 32F  O2    C1   C2    116.40  3.000
 32F  C4    C1   C2    118.88  3.000
 32F  H4    C4   C6    118.54  3.000
 32F  H4    C4   C1    121.51  3.000
 32F  C6    C4   C1    119.95  3.000
 32F  C1    O2   C18   119.07  3.000
 32F  C6    C5   C3    118.05  3.000
 32F  C3    C5   C8    119.19  3.000
 32F  C6    C5   C8    122.76  3.000
 32F  H6    C6   C5    121.35  3.000
 32F  H6    C6   C4    117.12  3.000
 32F  C5    C6   C4    121.51  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
 32F  CONST_01  C15   C16  C17  C12     0.00   0.0  0
 32F  CONST_02  C15   C14  C13  C12     0.00   0.0  0
 32F  CONST_03  C14   C13  C12  C17     0.00   0.0  0
 32F  CONST_04  C14   C15  C16  C17     0.00   0.0  0
 32F  CONST_05  C13   C12  C17  C16     0.00   0.0  0
 32F  CONST_06  C13   C14  C15  C16     0.00   0.0  0
 32F  CONST_07  C4    C1   C2   C3      0.00   0.0  0
 32F  CONST_08  C4    C6   C5   C3      0.00   0.0  0
 32F  CONST_09  C6    C4   C1   C2      0.00   0.0  0
 32F  CONST_10  C6    C5   C3   C2      0.00   0.0  0
 32F  CONST_11  C5    C6   C4   C1      0.00   0.0  0
 32F  CONST_12  C5    C3   C2   C1      0.00   0.0  0
 32F  CONST_13  C4    C6   C5   C8    180.00   0.0  0
 32F  CONST_14  C2    C3   C5   C8    180.00   0.0  0
 32F  CONST_15  C12   C10  N11  C8      0.00   0.0  0
 32F  CONST_16  C13   N9   C8   N11     0.00   0.0  0
 32F  CONST_17  N9    C8   N11  C10     0.00   0.0  0
 32F  CONST_18  C5    C8   N11  C10   180.00   0.0  0
 32F  CONST_19  C5    C8   N9   C13   180.00   0.0  0
 32F  CONST_20  O2    C1   C2   C3    180.00   0.0  0
 32F  CONST_21  C6    C4   C1   O2    180.00   0.0  0
 32F  CONST_22  O19   C10  N11  C8    180.00   0.0  0
 32F  CONST_23  H6    C6   C5   C8      0.00   0.0  0
 32F  CONST_24  H3    C3   C5   C8      0.00   0.0  0
 32F  CONST_25  H17   C17  C12  C10     0.00   0.0  0
 32F  CONST_26  H16   C16  C17  C12   180.00   0.0  0
 32F  CONST_27  H14   C14  C13  C12   180.00   0.0  0
 32F  CONST_28  H15   C15  C16  C17   180.00   0.0  0
 32F  CONST_29  H4    C4   C1   C2    180.00   0.0  0
 32F  CONST_30  H2    C2   C1   C4    180.00   0.0  0
 32F  CONST_31  H11   N11  C10  C12   180.00   0.0  0
 32F  Var_01    C6    C5   C8   N11   -20.53  30.0  2
 32F  Var_02    C4    C1   O2   C18     3.28  30.0  2
 32F  Var_03    H181  C18  O2   C1     56.02  30.0  1
 32F  Var_04    O2    C18  C20  O22  -178.20  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
 32F  plan-1  C8   0.020
 32F  plan-1  C3   0.020
 32F  plan-1  C2   0.020
 32F  plan-1  C1   0.020
 32F  plan-1  C4   0.020
 32F  plan-1  O2   0.020
 32F  plan-1  C5   0.020
 32F  plan-1  C6   0.020
 32F  plan-1  H6   0.020
 32F  plan-1  H4   0.020
 32F  plan-1  H2   0.020
 32F  plan-1  H3   0.020
 32F  plan-2  C8   0.020
 32F  plan-2  N11  0.020
 32F  plan-2  C10  0.020
 32F  plan-2  O19  0.020
 32F  plan-2  C12  0.020
 32F  plan-2  C17  0.020
 32F  plan-2  C16  0.020
 32F  plan-2  C15  0.020
 32F  plan-2  C14  0.020
 32F  plan-2  C13  0.020
 32F  plan-2  N9   0.020
 32F  plan-2  C5   0.020
 32F  plan-2  H11  0.020
 32F  plan-2  H17  0.020
 32F  plan-2  H16  0.020
 32F  plan-2  H15  0.020
 32F  plan-2  H14  0.020
 32F  plan-3  O22  0.020
 32F  plan-3  C20  0.020
 32F  plan-3  O21  0.020
 32F  plan-3  C18  0.020

