# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 01:09:43 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 3-[(2~{R})-2-oxidanyl-3-[(2~{R},3~{R})-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](C[C@H]1NCCC[C@H]1O)CN2C=Nc3ccccc3C2=O
#
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
 873  873  3-[(2~{R})-2-oxidanyl-3-[(2~{R},3~{R})-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one  ligand  43  22  .  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_873
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
 873  C11  C  CR66  0   0.245   3.9319  -0.9238   0.1642
 873  C12  C  CR66  0  -0.099   3.6487   0.4288  -0.0730
 873  C13  C  CR16  0  -0.276   4.6002   1.2497  -0.6875
 873  C14  C  CR16  0  -0.258   5.8195   0.7294  -1.0610
 873  C17  C  CR6   0   0.588   2.3524   0.9717   0.3183
 873  C15  C  CR16  0  -0.238   6.1040  -0.6213  -0.8278
 873  C16  C  CR16  0  -0.311   5.1757  -1.4401  -0.2235
 873  N10  N  N     0  -0.464   3.0220  -1.7590   0.7702
 873  C09  C  CR16  0   0.146   1.8981  -1.2474   1.1075
 873  N08  N  NR6   0  -0.511   1.5192   0.0485   0.9278
 873  C07  C  CH2   0  -0.361   0.1708   0.4375   1.3232
 873  C06  C  CH1   0   0.044  -0.8596   0.1123   0.2409
 873  O19  O  OH1   0  -0.656  -0.4645   0.5978  -1.0204
 873  C05  C  CH2   0  -0.471  -2.2295   0.6249   0.6705
 873  C04  C  CH1   0  -0.106  -3.3556   0.1790  -0.2563
 873  N03  N  NH1   0  -0.581  -3.5278  -1.2646  -0.1703
 873  C02  C  CH2   0  -0.311  -4.5671  -1.7515  -1.0657
 873  C20  C  CH1   0   0.054  -4.6521   0.9560  -0.0118
 873  O22  O  OH1   0  -0.679  -5.0132   0.7778   1.3444
 873  C21  C  CH2   0  -0.487  -5.7398   0.4569  -0.9608
 873  C01  C  CH2   0  -0.436  -5.9118  -1.0563  -0.8723
 873  H1   H  HCR6  0   0.266   4.3725   2.2919  -0.8666
 873  H2   H  HCR6  0   0.267   6.5577   1.3621  -1.5351
 873  H3   H  HCR6  0   0.270   7.0622  -1.0254  -1.1266
 873  H4   H  HCR6  0   0.266   5.3880  -2.4851  -0.0384
 873  H5   H  HCR6  0   0.293   1.1565  -1.8733   1.5914
 873  H6   H  HCH2  0   0.282  -0.0829  -0.0926   2.2419
 873  H7   H  HCH2  0   0.277   0.1734   1.5013   1.5563
 873  H8   H  HCH1  0   0.239  -0.9136  -0.9749   0.1291
 873  H9   H  HOH1  0   0.442  -0.4259   1.5601  -0.9811
 873  H10  H  HCH2  0   0.236  -2.4329   0.2844   1.6906
 873  H11  H  HCH2  0   0.234  -2.2032   1.7200   0.7156
 873  H12  H  HCH1  0   0.227  -3.0584   0.4076  -1.2873
 873  H13  H  HNH1  0   0.334  -3.7825  -1.5036   0.7824
 873  H15  H  HCH2  0   0.213  -4.2251  -1.6012  -2.0959
 873  H16  H  HCH2  0   0.232  -4.6691  -2.8299  -0.9254
 873  H17  H  HCH1  0   0.203  -4.4607   2.0193  -0.2234
 873  H18  H  HOH1  0   0.449  -5.8891   1.1531   1.4767
 873  H19  H  HCH2  0   0.236  -6.6835   0.9721  -0.7545
 873  H20  H  HCH2  0   0.223  -5.4563   0.7344  -1.9812
 873  H21  H  HCH2  0   0.226  -6.6274  -1.4016  -1.6226
 873  H22  H  HCH2  0   0.215  -6.3244  -1.3302   0.1033
 873  O18  O  O     0  -0.463   2.0132   2.1296   0.1505

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
 873  C02  C01  single    1.526  0.020  1.526
 873  C02  N03  single    1.456  0.020  1.456
 873  C01  C21  single    1.525  0.020  1.525
 873  N03  C04  single    1.456  0.020  1.456
 873  C21  C20  single    1.527  0.020  1.527
 873  O19  C06  single    1.408  0.020  1.408
 873  C04  C20  single    1.531  0.020  1.531
 873  C04  C05  single    1.525  0.020  1.525
 873  C20  O22  single    1.415  0.020  1.415
 873  C14  C13  aromatic  1.377  0.020  1.377
 873  C14  C15  aromatic  1.400  0.020  1.400
 873  C13  C12  aromatic  1.399  0.020  1.399
 873  C15  C16  aromatic  1.377  0.020  1.377
 873  C06  C05  single    1.524  0.020  1.524
 873  C06  C07  single    1.529  0.020  1.529
 873  C12  C17  single    1.459  0.020  1.459
 873  C12  C11  aromatic  1.402  0.020  1.402
 873  C16  C11  aromatic  1.401  0.020  1.401
 873  O18  C17  double    1.218  0.020  1.218
 873  C17  N08  single    1.385  0.020  1.385
 873  C11  N10  single    1.376  0.020  1.376
 873  N08  C09  single    1.362  0.020  1.362
 873  N08  C07  single    1.458  0.020  1.458
 873  N10  C09  double    1.280  0.020  1.280
 873  C13  H1   single    0.930  0.020  1.080
 873  C14  H2   single    0.930  0.020  1.080
 873  C15  H3   single    0.930  0.020  1.080
 873  C16  H4   single    0.930  0.020  1.080
 873  C09  H5   single    0.930  0.020  1.080
 873  C07  H6   single    0.970  0.020  1.090
 873  C07  H7   single    0.970  0.020  1.090
 873  C06  H8   single    0.970  0.020  1.090
 873  O19  H9   single    0.850  0.020  0.980
 873  C05  H10  single    0.970  0.020  1.090
 873  C05  H11  single    0.970  0.020  1.090
 873  C04  H12  single    0.970  0.020  1.090
 873  N03  H13  single    0.890  0.020  1.040
 873  C02  H15  single    0.970  0.020  1.090
 873  C02  H16  single    0.970  0.020  1.090
 873  C20  H17  single    0.970  0.020  1.090
 873  O22  H18  single    0.850  0.020  0.980
 873  C21  H19  single    0.970  0.020  1.090
 873  C21  H20  single    0.970  0.020  1.090
 873  C01  H21  single    0.970  0.020  1.090
 873  C01  H22  single    0.970  0.020  1.090

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
 873  N10  C11  C16  119.03  3.000
 873  N10  C11  C12  121.77  3.000
 873  C16  C11  C12  119.20  3.000
 873  C17  C12  C13  120.25  3.000
 873  C17  C12  C11  119.55  3.000
 873  C13  C12  C11  120.20  3.000
 873  H1   C13  C14  120.36  3.000
 873  H1   C13  C12  119.67  3.000
 873  C14  C13  C12  119.98  3.000
 873  H2   C14  C15  119.91  3.000
 873  H2   C14  C13  120.14  3.000
 873  C15  C14  C13  119.95  3.000
 873  N08  C17  O18  121.79  3.000
 873  N08  C17  C12  113.86  3.000
 873  O18  C17  C12  124.35  3.000
 873  H3   C15  C16  119.73  3.000
 873  H3   C15  C14  119.63  3.000
 873  C16  C15  C14  120.64  3.000
 873  H4   C16  C15  121.12  3.000
 873  H4   C16  C11  118.85  3.000
 873  C15  C16  C11  120.03  3.000
 873  C09  N10  C11  117.01  3.000
 873  H5   C09  N08  114.70  3.000
 873  H5   C09  N10  119.17  3.000
 873  N08  C09  N10  126.14  3.000
 873  C07  N08  C09  118.38  3.000
 873  C07  N08  C17  119.86  3.000
 873  C09  N08  C17  121.66  3.000
 873  H7   C07  H6   107.17  3.000
 873  H7   C07  C06  111.15  3.000
 873  H6   C07  C06  109.63  3.000
 873  H7   C07  N08  108.45  3.000
 873  H6   C07  N08  108.30  3.000
 873  C06  C07  N08  111.99  3.000
 873  H8   C06  C05  108.58  3.000
 873  H8   C06  O19  105.36  3.000
 873  C05  C06  O19  112.87  3.000
 873  H8   C06  C07  108.47  3.000
 873  C05  C06  C07  109.54  3.000
 873  O19  C06  C07  111.81  3.000
 873  H9   O19  C06  108.60  3.000
 873  H11  C05  H10  106.08  3.000
 873  H11  C05  C04  109.56  3.000
 873  H10  C05  C04  109.77  3.000
 873  H11  C05  C06  109.02  3.000
 873  H10  C05  C06  108.97  3.000
 873  C04  C05  C06  113.20  3.000
 873  H12  C04  C20  105.88  3.000
 873  H12  C04  N03  107.11  3.000
 873  C20  C04  N03  113.17  3.000
 873  H12  C04  C05  108.07  3.000
 873  C20  C04  C05  112.32  3.000
 873  N03  C04  C05  109.95  3.000
 873  H13  N03  C02  108.64  3.000
 873  H13  N03  C04  108.58  3.000
 873  C02  N03  C04  112.31  3.000
 873  H16  C02  H15  106.57  3.000
 873  H16  C02  C01  110.56  3.000
 873  H15  C02  C01  109.37  3.000
 873  H16  C02  N03  108.54  3.000
 873  H15  C02  N03  108.03  3.000
 873  C01  C02  N03  113.50  3.000
 873  H17  C20  C21  108.66  3.000
 873  H17  C20  O22  110.50  3.000
 873  C21  C20  O22  111.88  3.000
 873  H17  C20  C04  108.20  3.000
 873  O22  C20  C04  107.77  3.000
 873  C21  C20  C04  109.75  3.000
 873  H18  O22  C20  108.36  3.000
 873  H20  C21  H19  106.23  3.000
 873  H20  C21  C01  109.56  3.000
 873  H19  C21  C01  111.02  3.000
 873  H20  C21  C20  108.17  3.000
 873  H19  C21  C20  110.06  3.000
 873  C01  C21  C20  111.62  3.000
 873  H22  C01  H21  106.63  3.000
 873  H22  C01  C21  110.04  3.000
 873  H21  C01  C21  110.33  3.000
 873  H22  C01  C02  109.34  3.000
 873  H21  C01  C02  110.24  3.000
 873  C21  C01  C02  110.19  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
 873  CONST_01  C14  C13  C12  C11    0.00   0.0  0
 873  CONST_02  C14  C15  C16  C11    0.00   0.0  0
 873  CONST_03  C15  C14  C13  C12    0.00   0.0  0
 873  CONST_04  C15  C16  C11  C12    0.00   0.0  0
 873  CONST_05  C16  C15  C14  C13    0.00   0.0  0
 873  CONST_06  C16  C11  C12  C13    0.00   0.0  0
 873  CONST_07  N08  C09  N10  C11    0.00   0.0  0
 873  CONST_08  C09  N08  C17  C12    0.00   0.0  0
 873  CONST_09  N10  C09  N08  C17    0.00   0.0  0
 873  CONST_10  C07  N08  C17  C12  180.00   0.0  0
 873  CONST_11  C09  N08  C17  O18  180.00   0.0  0
 873  CONST_12  C07  N08  C09  N10  180.00   0.0  0
 873  CONST_13  H1   C13  C12  C11  180.00   0.0  0
 873  CONST_14  H3   C15  C16  C11  180.00   0.0  0
 873  CONST_15  H2   C14  C13  C12  180.00   0.0  0
 873  CONST_16  H4   C16  C11  C12  180.00   0.0  0
 873  CONST_17  H5   C09  N10  C11  180.00   0.0  0
 873  CONST_18  C07  N08  C17  O18    0.00   0.0  0
 873  Var_01    C01  C02  N03  C04  -54.62  30.0  1
 873  Var_02    C21  C01  C02  N03   53.31  30.0  1
 873  Var_03    C20  C21  C01  C02  -52.84  30.0  1
 873  Var_04    C06  C07  N08  C17   93.51  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
 873  chir_01  C06  O19  C05  C07  positiv
 873  chir_02  C04  N03  C20  C05  negativ
 873  chir_03  C20  O22  C04  C21  negativ

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
 873  plan-1  C11  0.020
 873  plan-1  C12  0.020
 873  plan-1  C13  0.020
 873  plan-1  C14  0.020
 873  plan-1  C17  0.020
 873  plan-1  C15  0.020
 873  plan-1  C16  0.020
 873  plan-1  N10  0.020
 873  plan-1  C09  0.020
 873  plan-1  N08  0.020
 873  plan-1  C07  0.020
 873  plan-1  H1   0.020
 873  plan-1  H2   0.020
 873  plan-1  H3   0.020
 873  plan-1  H4   0.020
 873  plan-1  H5   0.020
 873  plan-1  O18  0.020

