# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 14:37:33 2022
#   Inital geometry file: a 113 line input string
#   Ligand name: 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CCCC2=C1C3(CCCC3)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
 QV2  QV2  2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one  ligand  45  25  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QV2
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
 QV2  C10  C  CH2   0  -0.441  -19.9128  6.4401  -47.8252
 QV2  C17  C  CR5   0   0.704  -18.9464  5.1787  -42.2497
 QV2  C20  C  CR56  0   0.335  -20.1988  5.2002  -40.5066
 QV2  C22  C  CR16  0  -0.334  -20.7166  5.2253  -39.2319
 QV2  C24  C  CR16  0  -0.262  -22.9039  5.1442  -40.2942
 QV2  C02  C  C     0   0.359  -16.0516  5.4987  -48.1340
 QV2  C03  C  CH2   0  -0.556  -14.5543  5.4163  -48.3448
 QV2  C04  C  CH2   0  -0.456  -13.8764  4.4851  -47.3570
 QV2  C05  C  CH2   0  -0.536  -14.2126  4.9129  -45.9426
 QV2  C06  C  CR6   0   0.385  -15.6860  5.1033  -45.7669
 QV2  C07  C  CR6   0  -0.148  -16.5587  5.3668  -46.7729
 QV2  C08  C  CR6   0   0.089  -18.0435  5.5144  -46.4787
 QV2  C09  C  CH2   0  -0.422  -18.6661  6.8375  -47.0239
 QV2  C11  C  CH2   0  -0.441  -20.2673  5.0420  -47.3200
 QV2  C12  C  CH2   0  -0.410  -18.8991  4.4010  -47.1264
 QV2  C14  C  CR6   0   0.663  -17.4574  5.2382  -44.1950
 QV2  C19  C  CR56  0   0.179  -20.9672  5.1488  -41.6644
 QV2  C23  C  CR16  0  -0.274  -22.1063  5.1961  -39.1489
 QV2  C25  C  CR16  0  -0.333  -22.3512  5.1197  -41.5695
 QV2  N13  N  N     0  -0.424  -18.3433  5.4888  -45.0502
 QV2  N15  N  NR16  0  -0.773  -16.1256  5.0161  -44.4807
 QV2  N16  N  NH1   0  -0.794  -17.7241  5.1726  -42.8333
 QV2  N18  N  N     0  -0.467  -20.1251  5.1353  -42.7644
 QV2  O01  O  O     0  -0.439  -16.7846  5.7026  -49.0917
 QV2  O21  O  O     0  -0.463  -18.8934  5.2207  -40.8985
 QV2  H1   H  HCH2  0   0.218  -19.6728  6.3898  -48.8895
 QV2  H2   H  HCH2  0   0.223  -20.7291  7.1550  -47.7117
 QV2  H3   H  HCR6  0   0.275  -20.0917  5.2654  -38.3500
 QV2  H4   H  HCR6  0   0.258  -23.9801  5.1226  -40.1836
 QV2  H5   H  HCH2  0   0.260  -14.3649  5.1164  -49.3763
 QV2  H6   H  HCH2  0   0.259  -14.1505  6.4296  -48.2305
 QV2  H7   H  HCH2  0   0.241  -14.2157  3.4592  -47.5198
 QV2  H8   H  HCH2  0   0.252  -12.7961  4.4914  -47.5030
 QV2  H9   H  HCH2  0   0.272  -13.8498  4.1813  -45.2163
 QV2  H10  H  HCH2  0   0.276  -13.7138  5.8587  -45.7029
 QV2  H13  H  HCH2  0   0.231  -17.9632  7.4148  -47.6210
 QV2  H14  H  HCH2  0   0.227  -18.9370  7.4583  -46.1688
 QV2  H15  H  HCH2  0   0.215  -20.7984  5.1010  -46.3664
 QV2  H16  H  HCH2  0   0.223  -20.9032  4.4878  -48.0124
 QV2  H17  H  HCH2  0   0.227  -18.9081  3.5021  -46.5073
 QV2  H18  H  HCH2  0   0.229  -18.4835  4.1294  -48.0971
 QV2  H19  H  HCR6  0   0.261  -22.5762  5.2145  -38.1748
 QV2  H20  H  HCR6  0   0.261  -22.9744  5.0790  -42.4530
 QV2  H21  H  HNR6  0   0.421  -15.4776  4.7347  -43.7610
 QV2  H22  H  HNH1  0   0.433  -16.9392  5.1712  -42.1968

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
 QV2  O01  C02  double    1.223  0.020  1.223
 QV2  C03  C02  single    1.514  0.020  1.514
 QV2  C03  C04  single    1.517  0.020  1.517
 QV2  C02  C07  single    1.458  0.020  1.458
 QV2  C04  C05  single    1.515  0.020  1.515
 QV2  C10  C11  single    1.528  0.020  1.528
 QV2  C10  C09  single    1.534  0.020  1.534
 QV2  C11  C12  single    1.523  0.020  1.523
 QV2  C12  C08  single    1.546  0.020  1.546
 QV2  C07  C08  single    1.521  0.020  1.521
 QV2  C07  C06  double    1.358  0.020  1.358
 QV2  C09  C08  single    1.561  0.020  1.561
 QV2  C08  N13  single    1.460  0.020  1.460
 QV2  C05  C06  single    1.496  0.020  1.496
 QV2  C06  N15  single    1.362  0.020  1.362
 QV2  N13  C14  double    1.257  0.020  1.257
 QV2  N15  C14  single    1.380  0.020  1.380
 QV2  C14  N16  single    1.389  0.020  1.389
 QV2  N18  C17  aromatic  1.287  0.020  1.287
 QV2  N18  C19  aromatic  1.385  0.020  1.385
 QV2  N16  C17  single    1.354  0.020  1.354
 QV2  C17  O21  aromatic  1.353  0.020  1.353
 QV2  C25  C19  aromatic  1.388  0.020  1.388
 QV2  C25  C24  aromatic  1.390  0.020  1.390
 QV2  C19  C20  aromatic  1.391  0.020  1.391
 QV2  C24  C23  aromatic  1.397  0.020  1.397
 QV2  O21  C20  aromatic  1.363  0.020  1.363
 QV2  C20  C22  aromatic  1.376  0.020  1.376
 QV2  C23  C22  aromatic  1.392  0.020  1.392
 QV2  C10  H1   single    0.970  0.020  1.090
 QV2  C10  H2   single    0.970  0.020  1.090
 QV2  C22  H3   single    0.930  0.020  1.080
 QV2  C24  H4   single    0.930  0.020  1.080
 QV2  C03  H5   single    0.970  0.020  1.090
 QV2  C03  H6   single    0.970  0.020  1.090
 QV2  C04  H7   single    0.970  0.020  1.090
 QV2  C04  H8   single    0.970  0.020  1.090
 QV2  C05  H9   single    0.970  0.020  1.090
 QV2  C05  H10  single    0.970  0.020  1.090
 QV2  C09  H13  single    0.970  0.020  1.090
 QV2  C09  H14  single    0.970  0.020  1.090
 QV2  C11  H15  single    0.970  0.020  1.090
 QV2  C11  H16  single    0.970  0.020  1.090
 QV2  C12  H17  single    0.970  0.020  1.090
 QV2  C12  H18  single    0.970  0.020  1.090
 QV2  C23  H19  single    0.930  0.020  1.080
 QV2  C25  H20  single    0.930  0.020  1.080
 QV2  N15  H21  single    0.860  0.020  1.020
 QV2  N16  H22  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
 QV2  H2   C10  H1   107.22  3.000
 QV2  H2   C10  C11  113.05  3.000
 QV2  H1   C10  C11  109.32  3.000
 QV2  H2   C10  C09  112.58  3.000
 QV2  H1   C10  C09  110.02  3.000
 QV2  C11  C10  C09  104.64  3.000
 QV2  O21  C17  N18  115.87  3.000
 QV2  O21  C17  N16  113.27  3.000
 QV2  N18  C17  N16  130.85  3.000
 QV2  O21  C20  C19  106.88  3.000
 QV2  O21  C20  C22  128.79  3.000
 QV2  C19  C20  C22  124.33  3.000
 QV2  H3   C22  C23  121.93  3.000
 QV2  H3   C22  C20  122.58  3.000
 QV2  C23  C22  C20  115.49  3.000
 QV2  H4   C24  C25  119.26  3.000
 QV2  H4   C24  C23  119.01  3.000
 QV2  C25  C24  C23  121.73  3.000
 QV2  O01  C02  C07  122.51  3.000
 QV2  C07  C02  C03  117.95  3.000
 QV2  O01  C02  C03  119.51  3.000
 QV2  H6   C03  H5   106.77  3.000
 QV2  H6   C03  C04  109.55  3.000
 QV2  H5   C03  C04  111.67  3.000
 QV2  H6   C03  C02  107.42  3.000
 QV2  H5   C03  C02  108.56  3.000
 QV2  C04  C03  C02  112.61  3.000
 QV2  H8   C04  H7   107.05  3.000
 QV2  H8   C04  C05  110.07  3.000
 QV2  H7   C04  C05  109.58  3.000
 QV2  H8   C04  C03  110.61  3.000
 QV2  H7   C04  C03  109.91  3.000
 QV2  C05  C04  C03  109.59  3.000
 QV2  H10  C05  H9   106.34  3.000
 QV2  H10  C05  C06  108.23  3.000
 QV2  H9   C05  C06  109.52  3.000
 QV2  H10  C05  C04  110.29  3.000
 QV2  H9   C05  C04  110.96  3.000
 QV2  C06  C05  C04  111.35  3.000
 QV2  N15  C06  C07  120.31  3.000
 QV2  N15  C06  C05  114.87  3.000
 QV2  C07  C06  C05  124.81  3.000
 QV2  C08  C07  C06  120.20  3.000
 QV2  C06  C07  C02  119.05  3.000
 QV2  C08  C07  C02  120.75  3.000
 QV2  N13  C08  C12  106.48  3.000
 QV2  N13  C08  C09  105.95  3.000
 QV2  C12  C08  C09  104.08  3.000
 QV2  N13  C08  C07  112.84  3.000
 QV2  C09  C08  C07  113.84  3.000
 QV2  C12  C08  C07  112.91  3.000
 QV2  H14  C09  H13  106.77  3.000
 QV2  H14  C09  C08  107.92  3.000
 QV2  H13  C09  C08  112.57  3.000
 QV2  H14  C09  C10  110.79  3.000
 QV2  H13  C09  C10  112.07  3.000
 QV2  C08  C09  C10  106.69  3.000
 QV2  H16  C11  H15  107.32  3.000
 QV2  H16  C11  C12  112.98  3.000
 QV2  H15  C11  C12  110.38  3.000
 QV2  H16  C11  C10  112.96  3.000
 QV2  H15  C11  C10  110.59  3.000
 QV2  C12  C11  C10  102.63  3.000
 QV2  H18  C12  H17  107.64  3.000
 QV2  H18  C12  C11  109.51  3.000
 QV2  H17  C12  C11  114.28  3.000
 QV2  H18  C12  C08  109.96  3.000
 QV2  H17  C12  C08  111.09  3.000
 QV2  C11  C12  C08  104.31  3.000
 QV2  N16  C14  N15  112.37  3.000
 QV2  N16  C14  N13  122.77  3.000
 QV2  N15  C14  N13  124.86  3.000
 QV2  N18  C19  C25  131.33  3.000
 QV2  C25  C19  C20  119.67  3.000
 QV2  N18  C19  C20  109.00  3.000
 QV2  H19  C23  C24  119.41  3.000
 QV2  H19  C23  C22  119.14  3.000
 QV2  C24  C23  C22  121.45  3.000
 QV2  H20  C25  C19  121.30  3.000
 QV2  H20  C25  C24  121.39  3.000
 QV2  C19  C25  C24  117.32  3.000
 QV2  C14  N13  C08  121.65  3.000
 QV2  H21  N15  C14  121.14  3.000
 QV2  H21  N15  C06  118.98  3.000
 QV2  C14  N15  C06  119.78  3.000
 QV2  H22  N16  C14  117.93  3.000
 QV2  H22  N16  C17  115.44  3.000
 QV2  C14  N16  C17  126.54  3.000
 QV2  C19  N18  C17  103.82  3.000
 QV2  C20  O21  C17  104.43  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
 QV2  CONST_01  C25  C19  N18  C17   180.00   0.0  0
 QV2  CONST_02  C20  C19  N18  C17     0.00   0.0  0
 QV2  CONST_03  C19  C20  O21  C17     0.00   0.0  0
 QV2  CONST_04  C22  C20  O21  C17   180.00   0.0  0
 QV2  CONST_05  C24  C25  C19  C20     0.00   0.0  0
 QV2  CONST_06  N18  C17  O21  C20     0.00   0.0  0
 QV2  CONST_07  C24  C23  C22  C20     0.00   0.0  0
 QV2  CONST_08  N18  C19  C20  C22   180.00   0.0  0
 QV2  CONST_09  C25  C19  C20  C22     0.00   0.0  0
 QV2  CONST_10  C25  C24  C23  C22     0.00   0.0  0
 QV2  CONST_11  N18  C19  C25  C24   180.00   0.0  0
 QV2  CONST_12  O21  C17  N18  C19     0.00   0.0  0
 QV2  CONST_13  C23  C24  C25  C19     0.00   0.0  0
 QV2  CONST_14  C23  C22  C20  C19     0.00   0.0  0
 QV2  CONST_15  O21  C20  C22  C23   180.00   0.0  0
 QV2  CONST_16  O21  C20  C19  C25   180.00   0.0  0
 QV2  CONST_17  O21  C20  C19  N18     0.00   0.0  0
 QV2  CONST_18  N13  C14  N15  C06     0.00   0.0  0
 QV2  CONST_19  N15  C14  N13  C08     0.00   0.0  0
 QV2  CONST_20  N16  C17  O21  C20   180.00   0.0  0
 QV2  CONST_21  N16  C17  N18  C19   180.00   0.0  0
 QV2  CONST_22  N13  C14  N16  C17     0.00   0.0  0
 QV2  CONST_23  N15  C14  N16  C17   180.00   0.0  0
 QV2  CONST_24  N18  C17  N16  C14     0.00   0.0  0
 QV2  CONST_25  O21  C17  N16  C14   180.00   0.0  0
 QV2  CONST_26  N16  C14  N15  C06   180.00   0.0  0
 QV2  CONST_27  N16  C14  N13  C08   180.00   0.0  0
 QV2  CONST_28  H20  C25  C19  C20   180.00   0.0  0
 QV2  CONST_29  H19  C23  C22  C20   180.00   0.0  0
 QV2  CONST_30  H4   C24  C23  C22   180.00   0.0  0
 QV2  CONST_31  H3   C22  C23  C24   180.00   0.0  0
 QV2  CONST_32  H21  N15  C14  N13   180.00   0.0  0
 QV2  CONST_33  H22  N16  C17  N18   180.00   0.0  0
 QV2  Var_01    C08  C12  C11  C10    42.00  30.0  1
 QV2  Var_02    C12  C08  C09  C10     5.63  30.0  3
 QV2  Var_03    C05  C04  C03  C02   -55.43  30.0  1
 QV2  Var_04    C05  C06  C07  C02    -0.91  30.0  1
 QV2  Var_05    C08  C07  C02  C03   176.68  30.0  1
 QV2  Var_06    C06  C05  C04  C03    50.03  30.0  1
 QV2  Var_07    C07  C02  C03  C04    32.47  30.0  1
 QV2  Var_08    C07  C06  C05  C04   -23.38  30.0  1
 QV2  Var_09    C14  N15  C06  C05   176.95  30.0  1
 QV2  Var_10    C11  C12  C08  C07  -153.24  30.0  3
 QV2  Var_11    C11  C10  C09  C08    19.97  30.0  1
 QV2  Var_12    C12  C11  C10  C09   -38.15  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
 QV2  plan-1  C17  0.020
 QV2  plan-1  C20  0.020
 QV2  plan-1  C22  0.020
 QV2  plan-1  C24  0.020
 QV2  plan-1  C19  0.020
 QV2  plan-1  C23  0.020
 QV2  plan-1  C25  0.020
 QV2  plan-1  N16  0.020
 QV2  plan-1  N18  0.020
 QV2  plan-1  O21  0.020
 QV2  plan-1  H3   0.020
 QV2  plan-1  H4   0.020
 QV2  plan-1  H19  0.020
 QV2  plan-1  H20  0.020
 QV2  plan-2  C17  0.020
 QV2  plan-2  C06  0.020
 QV2  plan-2  C08  0.020
 QV2  plan-2  C14  0.020
 QV2  plan-2  N13  0.020
 QV2  plan-2  N15  0.020
 QV2  plan-2  N16  0.020
 QV2  plan-2  H21  0.020
 QV2  plan-2  H22  0.020
 QV2  plan-3  C02  0.020
 QV2  plan-3  C03  0.020
 QV2  plan-3  C07  0.020
 QV2  plan-3  O01  0.020

