# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 14:37:50 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CCCC2=C1C3(CCCCC3)N=C(N2)Nc4oc5ccccc5n4
#
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
 HFK  HFK  2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one  ligand  48  26  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HFK
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
 HFK  C10  C  CH2   0  -0.426  -0.4910   2.8244  -1.2251
 HFK  C13  C  CH2   0  -0.399  -1.5216   1.5886   1.2399
 HFK  C15  C  C     0   0.649  -0.3647  -1.1520  -0.2643
 HFK  C20  C  CR56  0   0.170   4.1683  -1.1516  -0.3193
 HFK  C21  C  CR56  0   0.344   3.6340  -0.0904   0.4044
 HFK  C24  C  CR16  0  -0.277   5.7556   0.8285   0.7731
 HFK  C26  C  CR16  0  -0.330   5.5419  -1.2340  -0.5032
 HFK  C02  C  C     0   0.352  -4.2246   0.4735  -0.0777
 HFK  C03  C  CH2   0  -0.556  -5.3813  -0.4999  -0.1739
 HFK  C04  C  CH2   0  -0.456  -5.0896  -1.8174   0.5180
 HFK  C05  C  CH2   0  -0.539  -3.8257  -2.4172  -0.0607
 HFK  C06  C  C     0   0.381  -2.7119  -1.4186  -0.0989
 HFK  C07  C  C     0  -0.114  -2.8688  -0.0676  -0.1068
 HFK  C08  C  CT    0   0.036  -1.6373   0.8438  -0.1046
 HFK  C09  C  CH2   0  -0.408  -1.6766   1.8644  -1.2601
 HFK  C11  C  CH2   0  -0.431  -0.4157   3.5539   0.1119
 HFK  C12  C  CH2   0  -0.433  -0.3518   2.5674   1.2724
 HFK  C18  C  CR5   0   0.706   2.0765  -1.3863  -0.2739
 HFK  C23  C  CR16  0  -0.341   4.3796   0.9221   0.9636
 HFK  C25  C  CR16  0  -0.265   6.3213  -0.2278   0.0546
 HFK  N14  N  N     0  -0.399  -0.3963   0.1011  -0.2903
 HFK  N16  N  NH1   0  -0.764  -1.4672  -1.9698  -0.1432
 HFK  N19  N  N     0  -0.498   3.1316  -1.9612  -0.7468
 HFK  O01  O  O     0  -0.445  -4.4629   1.6715  -0.0024
 HFK  O22  O  O     0  -0.428   2.2814  -0.2627   0.4290
 HFK  H1   H  HCH2  0   0.216   0.4385   2.2755  -1.3934
 HFK  H2   H  HCH2  0   0.216  -0.5866   3.5437  -2.0428
 HFK  H3   H  HCH2  0   0.224  -2.4534   2.1276   1.4220
 HFK  H4   H  HCH2  0   0.219  -1.4209   0.8510   2.0416
 HFK  H6   H  HCR6  0   0.263   5.9879  -2.0479  -1.0590
 HFK  H7   H  HCH2  0   0.260  -6.2721  -0.0197   0.2329
 HFK  H8   H  HCH2  0   0.260  -5.5753  -0.6786  -1.2385
 HFK  H9   H  HCH2  0   0.242  -4.9620  -1.6546   1.5910
 HFK  H10  H  HCH2  0   0.253  -5.9233  -2.5092   0.3967
 HFK  H11  H  HCH2  0   0.273  -3.5090  -3.2919   0.5124
 HFK  H12  H  HCH2  0   0.278  -4.0051  -2.7679  -1.0833
 HFK  H14  H  HCH2  0   0.230  -2.5974   2.4437  -1.2018
 HFK  H15  H  HCH2  0   0.216  -1.7010   1.3197  -2.2085
 HFK  H16  H  HCH2  0   0.220   0.4517   4.2188   0.1336
 HFK  H17  H  HCH2  0   0.202  -1.2989   4.1932   0.2247
 HFK  H18  H  HCH2  0   0.216  -0.3566   3.1042   2.2250
 HFK  H19  H  HCH2  0   0.223   0.5894   2.0142   1.2289
 HFK  H20  H  HCR6  0   0.276   3.9319   1.7370   1.5162
 HFK  H21  H  HCR6  0   0.260   7.3955  -0.2614  -0.0713
 HFK  H13  H  HNH1  0   0.419  -1.3618  -2.9664  -0.0338
 HFK  N17  N  NH1   0  -0.789   0.8180  -1.8762  -0.3790
 HFK  H5   H  HCR6  0   0.262   6.3983   1.5916   1.1909
 HFK  H22  H  HNH1  0   0.430   0.7717  -2.7934  -0.7997

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
 HFK  C10  C09  single    1.526  0.020  1.526
 HFK  C10  C11  single    1.525  0.020  1.525
 HFK  C13  C08  single    1.541  0.020  1.541
 HFK  C13  C12  single    1.526  0.020  1.526
 HFK  C15  N14  double    1.254  0.020  1.254
 HFK  C15  N16  single    1.378  0.020  1.378
 HFK  C15  N17  single    1.392  0.020  1.392
 HFK  C20  C21  aromatic  1.391  0.020  1.391
 HFK  C20  C26  aromatic  1.388  0.020  1.388
 HFK  C20  N19  aromatic  1.383  0.020  1.383
 HFK  C21  C23  aromatic  1.376  0.020  1.376
 HFK  C21  O22  aromatic  1.364  0.020  1.364
 HFK  C24  C23  aromatic  1.392  0.020  1.392
 HFK  C24  C25  aromatic  1.397  0.020  1.397
 HFK  C26  C25  aromatic  1.390  0.020  1.390
 HFK  C02  C03  single    1.515  0.020  1.515
 HFK  C02  C07  single    1.460  0.020  1.460
 HFK  C02  O01  double    1.224  0.020  1.224
 HFK  C03  C04  single    1.516  0.020  1.516
 HFK  C04  C05  single    1.514  0.020  1.514
 HFK  C05  C06  single    1.496  0.020  1.496
 HFK  C06  C07  double    1.360  0.020  1.360
 HFK  C06  N16  single    1.362  0.020  1.362
 HFK  C07  C08  single    1.532  0.020  1.532
 HFK  C08  C09  single    1.542  0.020  1.542
 HFK  C08  N14  single    1.458  0.020  1.458
 HFK  C11  C12  single    1.525  0.020  1.525
 HFK  C18  N17  single    1.355  0.020  1.355
 HFK  C18  N19  aromatic  1.291  0.020  1.291
 HFK  C18  O22  aromatic  1.341  0.020  1.341
 HFK  C10  H1   single    0.970  0.020  1.090
 HFK  C10  H2   single    0.970  0.020  1.090
 HFK  C13  H3   single    0.970  0.020  1.090
 HFK  C13  H4   single    0.970  0.020  1.090
 HFK  C24  H5   single    0.930  0.020  1.080
 HFK  C26  H6   single    0.930  0.020  1.080
 HFK  C03  H7   single    0.970  0.020  1.090
 HFK  C03  H8   single    0.970  0.020  1.090
 HFK  C04  H9   single    0.970  0.020  1.090
 HFK  C04  H10  single    0.970  0.020  1.090
 HFK  C05  H11  single    0.970  0.020  1.090
 HFK  C05  H12  single    0.970  0.020  1.090
 HFK  C09  H14  single    0.970  0.020  1.090
 HFK  C09  H15  single    0.970  0.020  1.090
 HFK  C11  H16  single    0.970  0.020  1.090
 HFK  C11  H17  single    0.970  0.020  1.090
 HFK  C12  H18  single    0.970  0.020  1.090
 HFK  C12  H19  single    0.970  0.020  1.090
 HFK  C23  H20  single    0.930  0.020  1.080
 HFK  C25  H21  single    0.930  0.020  1.080
 HFK  N17  H22  single    0.860  0.020  1.020
 HFK  N16  H13  single    0.860  0.020  1.020

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
 HFK  H2   C10  H1   106.85  3.000
 HFK  H2   C10  C11  110.20  3.000
 HFK  H1   C10  C11  109.48  3.000
 HFK  H2   C10  C09  109.20  3.000
 HFK  H1   C10  C09  109.97  3.000
 HFK  C11  C10  C09  111.06  3.000
 HFK  H4   C13  H3   106.81  3.000
 HFK  H4   C13  C12  110.26  3.000
 HFK  H3   C13  C12  109.52  3.000
 HFK  H4   C13  C08  108.68  3.000
 HFK  H3   C13  C08  108.66  3.000
 HFK  C12  C13  C08  112.71  3.000
 HFK  N17  C15  N16  112.23  3.000
 HFK  N17  C15  N14  122.68  3.000
 HFK  N16  C15  N14  125.08  3.000
 HFK  N19  C20  C26  131.75  3.000
 HFK  N19  C20  C21  108.63  3.000
 HFK  C26  C20  C21  119.62  3.000
 HFK  O22  C21  C23  128.53  3.000
 HFK  O22  C21  C20  107.10  3.000
 HFK  C23  C21  C20  124.37  3.000
 HFK  H5   C24  C25  119.44  3.000
 HFK  H5   C24  C23  119.14  3.000
 HFK  C25  C24  C23  121.42  3.000
 HFK  H6   C26  C25  121.32  3.000
 HFK  H6   C26  C20  121.37  3.000
 HFK  C25  C26  C20  117.31  3.000
 HFK  O01  C02  C07  123.01  3.000
 HFK  O01  C02  C03  118.96  3.000
 HFK  C07  C02  C03  118.01  3.000
 HFK  H8   C03  H7   106.82  3.000
 HFK  H8   C03  C04  109.59  3.000
 HFK  H7   C03  C04  111.68  3.000
 HFK  H8   C03  C02  107.54  3.000
 HFK  H7   C03  C02  108.49  3.000
 HFK  C04  C03  C02  112.48  3.000
 HFK  H10  C04  H9   107.04  3.000
 HFK  H10  C04  C05  110.15  3.000
 HFK  H9   C04  C05  109.69  3.000
 HFK  H10  C04  C03  110.70  3.000
 HFK  H9   C04  C03  109.94  3.000
 HFK  C05  C04  C03  109.29  3.000
 HFK  H12  C05  H11  106.30  3.000
 HFK  H12  C05  C06  108.16  3.000
 HFK  H11  C05  C06  109.39  3.000
 HFK  H12  C05  C04  110.29  3.000
 HFK  H11  C05  C04  111.02  3.000
 HFK  C06  C05  C04  111.51  3.000
 HFK  N16  C06  C07  120.48  3.000
 HFK  N16  C06  C05  114.26  3.000
 HFK  C07  C06  C05  125.25  3.000
 HFK  C08  C07  C06  119.88  3.000
 HFK  C08  C07  C02  121.73  3.000
 HFK  C06  C07  C02  118.37  3.000
 HFK  N14  C08  C09  105.27  3.000
 HFK  N14  C08  C07  112.40  3.000
 HFK  C09  C08  C07  111.84  3.000
 HFK  N14  C08  C13  107.06  3.000
 HFK  C09  C08  C13  109.61  3.000
 HFK  C07  C08  C13  110.43  3.000
 HFK  H15  C09  H14  107.00  3.000
 HFK  H15  C09  C08  108.70  3.000
 HFK  H14  C09  C08  109.47  3.000
 HFK  H15  C09  C10  110.51  3.000
 HFK  H14  C09  C10  108.72  3.000
 HFK  C08  C09  C10  112.30  3.000
 HFK  H17  C11  H16  106.42  3.000
 HFK  H17  C11  C12  109.44  3.000
 HFK  H16  C11  C12  110.20  3.000
 HFK  H17  C11  C10  109.24  3.000
 HFK  H16  C11  C10  110.33  3.000
 HFK  C12  C11  C10  111.09  3.000
 HFK  H19  C12  H18  106.68  3.000
 HFK  H19  C12  C11  109.47  3.000
 HFK  H18  C12  C11  110.20  3.000
 HFK  H19  C12  C13  109.56  3.000
 HFK  H18  C12  C13  109.28  3.000
 HFK  C11  C12  C13  111.52  3.000
 HFK  O22  C18  N19  116.11  3.000
 HFK  O22  C18  N17  119.05  3.000
 HFK  N19  C18  N17  124.73  3.000
 HFK  H20  C23  C24  121.98  3.000
 HFK  H20  C23  C21  122.53  3.000
 HFK  C24  C23  C21  115.49  3.000
 HFK  H21  C25  C26  119.18  3.000
 HFK  H21  C25  C24  119.03  3.000
 HFK  C26  C25  C24  121.79  3.000
 HFK  C08  N14  C15  121.86  3.000
 HFK  H13  N16  C06  119.48  3.000
 HFK  H13  N16  C15  120.83  3.000
 HFK  C06  N16  C15  119.60  3.000
 HFK  C18  N19  C20  103.81  3.000
 HFK  C18  O22  C21  104.35  3.000
 HFK  H22  N17  C18  113.78  3.000
 HFK  H22  N17  C15  117.90  3.000
 HFK  C18  N17  C15  126.51  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
 HFK  CONST_01  C24  C23  C21  C20     0.00   0.0  0
 HFK  CONST_02  C18  O22  C21  C20     0.00   0.0  0
 HFK  CONST_03  C24  C25  C26  C20     0.00   0.0  0
 HFK  CONST_04  O22  C18  N19  C20     0.00   0.0  0
 HFK  CONST_05  C25  C26  C20  C21     0.00   0.0  0
 HFK  CONST_06  C18  N19  C20  C21     0.00   0.0  0
 HFK  CONST_07  C25  C24  C23  C21     0.00   0.0  0
 HFK  CONST_08  N19  C18  O22  C21     0.00   0.0  0
 HFK  CONST_09  O22  C21  C23  C24   180.00   0.0  0
 HFK  CONST_10  C23  C21  C20  C26     0.00   0.0  0
 HFK  CONST_11  O22  C21  C20  C26   180.00   0.0  0
 HFK  CONST_12  C18  N19  C20  C26   180.00   0.0  0
 HFK  CONST_13  C23  C24  C25  C26     0.00   0.0  0
 HFK  CONST_14  C23  C21  O22  C18   180.00   0.0  0
 HFK  CONST_15  N19  C20  C21  C23   180.00   0.0  0
 HFK  CONST_16  N19  C20  C26  C25   180.00   0.0  0
 HFK  CONST_17  O22  C21  C20  N19     0.00   0.0  0
 HFK  CONST_18  N14  C15  N16  C06     0.00   0.0  0
 HFK  CONST_19  N16  C15  N14  C08     0.00   0.0  0
 HFK  CONST_20  N17  C18  N19  C20   180.00   0.0  0
 HFK  CONST_21  N17  C18  O22  C21   180.00   0.0  0
 HFK  CONST_24  N14  C15  N17  C18     0.00   0.0  0
 HFK  CONST_25  N16  C15  N17  C18   180.00   0.0  0
 HFK  CONST_26  N17  C15  N16  C06   180.00   0.0  0
 HFK  CONST_27  N17  C15  N14  C08   180.00   0.0  0
 HFK  CONST_28  H20  C23  C21  C20   180.00   0.0  0
 HFK  CONST_29  H21  C25  C26  C20   180.00   0.0  0
 HFK  CONST_30  H6   C26  C20  C21   180.00   0.0  0
 HFK  CONST_31  H5   C24  C23  C21   180.00   0.0  0
 HFK  CONST_32  H13  N16  C15  N14   180.00   0.0  0
 HFK  CONST_33  H22  N17  C18  N19     0.00   0.0  0
 HFK  Var_01    C13  C08  C09  C10    54.22  30.0  3
 HFK  Var_02    C13  C12  C11  C10   -55.19  30.0  1
 HFK  Var_03    C02  C07  C08  C13    67.08  30.0  1
 HFK  Var_04    C05  C06  N16  C15   176.02  30.0  1
 HFK  Var_05    C05  C04  C03  C02   -56.21  30.0  1
 HFK  Var_06    C06  C05  C04  C03    49.57  30.0  1
 HFK  Var_07    C07  C02  C03  C04    34.65  30.0  1
 HFK  Var_08    C12  C13  C08  C07  -177.01  30.0  3
 HFK  Var_09    C11  C12  C13  C08    54.68  30.0  1
 HFK  Var_10    C11  C10  C09  C08   -56.39  30.0  1
 HFK  Var_11    C12  C11  C10  C09    56.03  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
 HFK  plan-1  C20  0.020
 HFK  plan-1  C21  0.020
 HFK  plan-1  C24  0.020
 HFK  plan-1  C26  0.020
 HFK  plan-1  C18  0.020
 HFK  plan-1  C23  0.020
 HFK  plan-1  C25  0.020
 HFK  plan-1  N19  0.020
 HFK  plan-1  O22  0.020
 HFK  plan-1  H6   0.020
 HFK  plan-1  H20  0.020
 HFK  plan-1  H21  0.020
 HFK  plan-1  N17  0.020
 HFK  plan-1  H5   0.020
 HFK  plan-2  C15  0.020
 HFK  plan-2  C06  0.020
 HFK  plan-2  C08  0.020
 HFK  plan-2  C18  0.020
 HFK  plan-2  N14  0.020
 HFK  plan-2  N16  0.020
 HFK  plan-2  H13  0.020
 HFK  plan-2  N17  0.020
 HFK  plan-2  H22  0.020
 HFK  plan-3  C02  0.020
 HFK  plan-3  C03  0.020
 HFK  plan-3  C07  0.020
 HFK  plan-3  O01  0.020

