# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 00:08:10 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 6,7-bis(fluoranyl)-3-[3-[(2~{R})-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc2N=CN(CCC[C@H]3NCCCC3=O)C(=O)c2cc1F
#
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
 86U  86U  6,7-bis(fluoranyl)-3-[3-[(2~{R})-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one  ligand  40  23  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_86U
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
 86U  O20  O  O     0  -0.401  -5.9291  -1.2877  -0.8796
 86U  C19  C  C     0   0.418  -5.6422  -0.4578  -0.0458
 86U  C18  C  CH2   0  -0.560  -6.6806   0.3067   0.7361
 86U  C17  C  CH2   0  -0.449  -6.4124   1.8147   0.6910
 86U  C16  C  CH2   0  -0.318  -4.9570   2.1057   1.0363
 86U  N15  N  NH1   0  -0.578  -4.0149   1.3596   0.2191
 86U  C14  C  CH1   0  -0.210  -4.2048  -0.0860   0.2989
 86U  C13  C  CH2   0  -0.439  -3.1768  -0.8260  -0.5419
 86U  C12  C  CH2   0  -0.424  -1.7469  -0.5474  -0.0965
 86U  C11  C  CH2   0  -0.311  -0.7605  -1.3492  -0.9321
 86U  N10  N  NR6   0  -0.521   0.6219  -1.1798  -0.4856
 86U  C22  C  CR6   0   0.600   1.3413  -0.0753  -0.9068
 86U  O23  O  O     0  -0.455   0.8624   0.7495  -1.6632
 86U  C06  C  CR66  0  -0.095   2.6939  -0.0127  -0.3672
 86U  C05  C  CR16  0  -0.440   3.5341   1.0494  -0.7177
 86U  C03  C  CR6   0   0.412   4.7998   1.0916  -0.2045
 86U  F40  F  F     0  -0.300   5.6345   2.0853  -0.5145
 86U  C02  C  CR6   0   0.425   5.2501   0.0879   0.6584
 86U  F41  F  F     0  -0.295   6.4928   0.1691   1.1280
 86U  C24  C  CR16  0  -0.472   4.4414  -0.9563   1.0147
 86U  C07  C  CR66  0   0.263   3.1387  -1.0181   0.4998
 86U  N08  N  N     0  -0.466   2.3357  -2.0696   0.8633
 86U  C09  C  CR16  0   0.153   1.1536  -2.0953   0.3697
 86U  H1   H  HCH2  0   0.262  -7.6788   0.0622   0.3713
 86U  H2   H  HCH2  0   0.262  -6.6170  -0.0344   1.7762
 86U  H3   H  HCH2  0   0.233  -6.6315   2.1948  -0.3109
 86U  H4   H  HCH2  0   0.243  -7.0844   2.3311   1.3797
 86U  H5   H  HCH2  0   0.247  -4.7460   3.1706   0.9246
 86U  H6   H  HCH2  0   0.225  -4.7696   1.8543   2.0854
 86U  H7   H  HNH1  0   0.346  -4.0934   1.6552  -0.7486
 86U  H9   H  HCH1  0   0.259  -4.0630  -0.3661   1.3529
 86U  H10  H  HCH2  0   0.240  -3.3720  -1.8991  -0.4778
 86U  H11  H  HCH2  0   0.232  -3.2986  -0.5538  -1.5953
 86U  H12  H  HCH2  0   0.245  -1.5293   0.5179  -0.1778
 86U  H13  H  HCH2  0   0.231  -1.6296  -0.8198   0.9568
 86U  H14  H  HCH2  0   0.267  -0.9885  -2.4137  -0.8713
 86U  H15  H  HCH2  0   0.272  -0.8203  -1.0717  -1.9835
 86U  H16  H  HCR6  0   0.299   3.1925   1.8304  -1.3844
 86U  H17  H  HCR6  0   0.303   4.7991  -1.7297   1.6816
 86U  H18  H  HCR6  0   0.297   0.4917  -2.9122   0.6338

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
 86U  C17  C18  single    1.532  0.020  1.532
 86U  C17  C16  single    1.524  0.020  1.524
 86U  C18  C19  single    1.508  0.020  1.508
 86U  O20  C19  double    1.211  0.020  1.211
 86U  C16  N15  single    1.453  0.020  1.453
 86U  C19  C14  single    1.524  0.020  1.524
 86U  C14  N15  single    1.460  0.020  1.460
 86U  C14  C13  single    1.520  0.020  1.520
 86U  C13  C12  single    1.523  0.020  1.523
 86U  C12  C11  single    1.521  0.020  1.521
 86U  C11  N10  single    1.463  0.020  1.463
 86U  N10  C09  single    1.361  0.020  1.361
 86U  N10  C22  single    1.384  0.020  1.384
 86U  C09  N08  double    1.281  0.020  1.281
 86U  O23  C22  double    1.217  0.020  1.217
 86U  C22  C06  single    1.458  0.020  1.458
 86U  N08  C07  single    1.372  0.020  1.372
 86U  C06  C07  aromatic  1.400  0.020  1.400
 86U  C06  C05  aromatic  1.399  0.020  1.399
 86U  C07  C24  aromatic  1.402  0.020  1.402
 86U  C05  C03  aromatic  1.366  0.020  1.366
 86U  C24  C02  aromatic  1.368  0.020  1.368
 86U  C03  C02  aromatic  1.398  0.020  1.398
 86U  C03  F40  single    1.334  0.020  1.334
 86U  C02  F41  single    1.331  0.020  1.331
 86U  C18  H1   single    0.970  0.020  1.090
 86U  C18  H2   single    0.970  0.020  1.090
 86U  C17  H3   single    0.970  0.020  1.090
 86U  C17  H4   single    0.970  0.020  1.090
 86U  C16  H5   single    0.970  0.020  1.090
 86U  C16  H6   single    0.970  0.020  1.090
 86U  N15  H7   single    0.890  0.020  1.040
 86U  C14  H9   single    0.970  0.020  1.090
 86U  C13  H10  single    0.970  0.020  1.090
 86U  C13  H11  single    0.970  0.020  1.090
 86U  C12  H12  single    0.970  0.020  1.090
 86U  C12  H13  single    0.970  0.020  1.090
 86U  C11  H14  single    0.970  0.020  1.090
 86U  C11  H15  single    0.970  0.020  1.090
 86U  C05  H16  single    0.930  0.020  1.080
 86U  C24  H17  single    0.930  0.020  1.080
 86U  C09  H18  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
 86U  C14  C19  C18  114.10  3.000
 86U  C14  C19  O20  123.12  3.000
 86U  C18  C19  O20  122.78  3.000
 86U  H2   C18  H1   107.50  3.000
 86U  H2   C18  C17  108.90  3.000
 86U  H1   C18  C17  111.78  3.000
 86U  H2   C18  C19  107.11  3.000
 86U  H1   C18  C19  110.07  3.000
 86U  C17  C18  C19  111.29  3.000
 86U  H4   C17  H3   106.86  3.000
 86U  H4   C17  C16  110.76  3.000
 86U  H3   C17  C16  109.42  3.000
 86U  H4   C17  C18  109.83  3.000
 86U  H3   C17  C18  109.50  3.000
 86U  C16  C17  C18  110.39  3.000
 86U  H6   C16  H5   106.80  3.000
 86U  H6   C16  N15  108.05  3.000
 86U  H5   C16  N15  108.54  3.000
 86U  H6   C16  C17  109.67  3.000
 86U  H5   C16  C17  110.36  3.000
 86U  N15  C16  C17  113.18  3.000
 86U  H7   N15  C14  109.29  3.000
 86U  H7   N15  C16  109.66  3.000
 86U  C14  N15  C16  113.15  3.000
 86U  H9   C14  C13  108.60  3.000
 86U  H9   C14  N15  106.72  3.000
 86U  C13  C14  N15  111.33  3.000
 86U  H9   C14  C19  106.03  3.000
 86U  C13  C14  C19  113.19  3.000
 86U  N15  C14  C19  110.59  3.000
 86U  H11  C13  H10  106.30  3.000
 86U  H11  C13  C12  109.89  3.000
 86U  H10  C13  C12  109.28  3.000
 86U  H11  C13  C14  109.63  3.000
 86U  H10  C13  C14  108.96  3.000
 86U  C12  C13  C14  112.58  3.000
 86U  H13  C12  H12  107.08  3.000
 86U  H13  C12  C11  109.15  3.000
 86U  H12  C12  C11  110.15  3.000
 86U  H13  C12  C13  109.67  3.000
 86U  H12  C12  C13  110.14  3.000
 86U  C11  C12  C13  110.59  3.000
 86U  H15  C11  H14  106.93  3.000
 86U  H15  C11  N10  108.49  3.000
 86U  H14  C11  N10  107.08  3.000
 86U  H15  C11  C12  111.12  3.000
 86U  H14  C11  C12  110.38  3.000
 86U  N10  C11  C12  112.59  3.000
 86U  C09  N10  C22  121.68  3.000
 86U  C22  N10  C11  119.40  3.000
 86U  C09  N10  C11  118.89  3.000
 86U  C06  C22  O23  124.47  3.000
 86U  C06  C22  N10  113.83  3.000
 86U  O23  C22  N10  121.70  3.000
 86U  C07  C06  C05  120.64  3.000
 86U  C05  C06  C22  119.81  3.000
 86U  C07  C06  C22  119.55  3.000
 86U  H16  C05  C03  120.10  3.000
 86U  H16  C05  C06  120.85  3.000
 86U  C03  C05  C06  119.05  3.000
 86U  C02  C03  F40  118.46  3.000
 86U  F40  C03  C05  121.01  3.000
 86U  C02  C03  C05  120.53  3.000
 86U  C24  C02  F41  120.44  3.000
 86U  F41  C02  C03  118.34  3.000
 86U  C24  C02  C03  121.22  3.000
 86U  H17  C24  C07  120.13  3.000
 86U  H17  C24  C02  120.71  3.000
 86U  C07  C24  C02  119.16  3.000
 86U  N08  C07  C24  118.70  3.000
 86U  C24  C07  C06  119.39  3.000
 86U  N08  C07  C06  121.90  3.000
 86U  C09  N08  C07  116.96  3.000
 86U  H18  C09  N08  118.99  3.000
 86U  H18  C09  N10  114.93  3.000
 86U  N08  C09  N10  126.08  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
 86U  CONST_01  C02  C24  C07  C06     0.00   0.0  0
 86U  CONST_02  C02  C03  C05  C06     0.00   0.0  0
 86U  CONST_03  C24  C07  C06  C05     0.00   0.0  0
 86U  CONST_04  C24  C02  C03  C05     0.00   0.0  0
 86U  CONST_05  C07  C06  C05  C03     0.00   0.0  0
 86U  CONST_06  C07  C24  C02  C03     0.00   0.0  0
 86U  CONST_07  C07  N08  C09  N10     0.00   0.0  0
 86U  CONST_08  N08  C09  N10  C22     0.00   0.0  0
 86U  CONST_09  C09  N10  C22  C06     0.00   0.0  0
 86U  CONST_10  F40  C03  C05  C06   180.00   0.0  0
 86U  CONST_11  F41  C02  C03  C05   180.00   0.0  0
 86U  CONST_12  C24  C02  C03  F40   180.00   0.0  0
 86U  CONST_13  C07  C24  C02  F41   180.00   0.0  0
 86U  CONST_14  N08  C09  N10  C11   180.00   0.0  0
 86U  CONST_15  C06  C22  N10  C11   180.00   0.0  0
 86U  CONST_16  C09  N10  C22  O23   180.00   0.0  0
 86U  CONST_17  H16  C05  C06  C22     0.00   0.0  0
 86U  CONST_18  H17  C24  C07  C06   180.00   0.0  0
 86U  CONST_19  H18  C09  N10  C22   180.00   0.0  0
 86U  CONST_20  O23  C22  N10  C11     0.00   0.0  0
 86U  Var_01    C16  C17  C18  C19   -49.27  30.0  1
 86U  Var_02    N15  C16  C17  C18    53.51  30.0  1
 86U  Var_03    C14  C19  C18  C17    49.99  30.0  1
 86U  Var_04    C14  N15  C16  C17   -57.37  30.0  1
 86U  Var_05    C09  N10  C11  C12    95.47  30.0  3
 86U  Var_06    C11  C12  C13  C14   177.87  30.0  3
 86U  Var_07    N10  C11  C12  C13  -176.36  30.0  3

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
 86U  chir_01  C14  C19  N15  C13  positiv

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
 86U  plan-1  C11  0.020
 86U  plan-1  N10  0.020
 86U  plan-1  C22  0.020
 86U  plan-1  O23  0.020
 86U  plan-1  C06  0.020
 86U  plan-1  C05  0.020
 86U  plan-1  C03  0.020
 86U  plan-1  F40  0.020
 86U  plan-1  C02  0.020
 86U  plan-1  F41  0.020
 86U  plan-1  C24  0.020
 86U  plan-1  C07  0.020
 86U  plan-1  N08  0.020
 86U  plan-1  C09  0.020
 86U  plan-1  H16  0.020
 86U  plan-1  H17  0.020
 86U  plan-1  H18  0.020
 86U  plan-2  O20  0.020
 86U  plan-2  C19  0.020
 86U  plan-2  C18  0.020
 86U  plan-2  C14  0.020

