# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 27 09:48:44 2022
#   Inital geometry file: a 177 line input string
#   Ligand name: 2-[(3'R,4S)-3'-fluoro-5'-{1-[2-(methylamino)-2-oxoethyl]-1H-pyrazol-4-yl}-2,5-dioxo-2',3'-dihydro-1H-spiro[imidazolidine-4,1'-inden]-1-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)Cn1cc(cn1)c2ccc3c(c2)[C@H](F)C[C@]34NC(=O)N(CC(=O)N(Cc5ccc(F)cc5)[C@@H](C)C(F)(F)F)C4=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
 Y2P  Y2P  2-[(3'R,4S)-3'-fluoro-5'-{1-[2-(methylamino)-2-oxoethyl]-1H-pyrazol-4-yl}-2,5-dioxo-2',3'-dihydro-1H-spiro[imidazolidine-4,1'-inden]-1-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide  ligand  71  44  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_Y2P
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
 Y2P  N1   N  NR5   0  -0.541  19.0430  17.0270  19.2977
 Y2P  N3   N  NR5   0  -0.260  19.0545   9.9323  12.9566
 Y2P  C4   C  CR6   0   0.084  22.2295  20.2676  20.6153
 Y2P  C5   C  CR16  0  -0.283  21.7395  20.7622  19.4136
 Y2P  C6   C  CR16  0  -0.398  21.4463  22.1124  19.2614
 Y2P  C7   C  CR6   0   0.516  21.6476  22.9599  20.3303
 Y2P  C8   C  CR16  0  -0.397  22.1288  22.5031  21.5435
 Y2P  C10  C  C     0   0.567  21.4303  17.4081  19.1669
 Y2P  C13  C  C     0  -0.111  17.5977  15.4708  18.3646
 Y2P  C15  C  CR15  0   0.144  15.7411  13.9064  17.9869
 Y2P  C17  C  CR56  0   0.187  17.9840  14.3901  17.3827
 Y2P  C20  C  CR6   0   0.103  18.2404  12.2947  15.5676
 Y2P  C21  C  CR16  0  -0.391  17.0498  12.4640  16.2766
 Y2P  C22  C  CR5   0  -0.142  18.3917  11.2003  14.6128
 Y2P  C24  C  CR15  0   0.034  19.2952  11.0987  13.5731
 Y2P  C26  C  C     0   0.536  20.9465   8.4816  12.4096
 Y2P  C28  C  CR5   0   0.706  18.3790  17.6647  18.2418
 Y2P  N    N  NT    0  -0.482  22.5634  17.9758  19.6563
 Y2P  C    C  CH3   0  -0.694  24.7327  18.9632  18.9052
 Y2P  O    O  O     0  -0.455  21.4000  16.7549  18.1420
 Y2P  C1   C  CH1   0  -0.314  23.8122  17.7502  18.9394
 Y2P  C11  C  CH2   0  -0.457  20.1524  17.6154  19.9799
 Y2P  C12  C  CR5   0   0.569  18.6801  15.7203  19.4089
 Y2P  C14  C  CH2   0  -0.498  16.2971  14.9150  18.9844
 Y2P  C16  C  CR56  0   0.042  16.9390  13.5057  17.1823
 Y2P  C18  C  CR16  0  -0.288  19.1710  14.2481  16.6814
 Y2P  C19  C  CR16  0  -0.331  19.2915  13.1961  15.7898
 Y2P  C2   C  CT    0   1.017  24.5134  16.5218  19.5121
 Y2P  C23  C  CR15  0  -0.090  17.6549   9.9990  14.5265
 Y2P  C27  C  CH3   0  -0.511  22.6016   6.8058  11.7798
 Y2P  C3   C  CH2   0  -0.398  22.5535  18.8075  20.8463
 Y2P  C9   C  CR16  0  -0.269  22.4165  21.1545  21.6739
 Y2P  F    F  F     0  -0.305  25.5863  16.1969  18.7799
 Y2P  F1   F  F     0  -0.299  23.7135  15.4517  19.5364
 Y2P  F2   F  F     0  -0.308  24.9397  16.7068  20.7709
 Y2P  F3   F  F     0  -0.315  21.3752  24.2671  20.1883
 Y2P  F4   F  F     0  -0.377  14.8064  14.5060  17.1356
 Y2P  N2   N  N     0  -0.271  18.0722   9.2428  13.5329
 Y2P  N4   N  NH1   0  -0.623  21.4595   7.6456  11.5016
 Y2P  N5   N  NR15  0  -0.666  17.4944  16.7747  17.7545
 Y2P  O1   O  O     0  -0.407  19.1286  14.9130  20.1831
 Y2P  O2   O  O     0  -0.474  21.3586   8.5825  13.5521
 Y2P  O3   O  O     0  -0.463  18.5897  18.8026  17.8924
 Y2P  H1   H  HCR6  0   0.270  21.5875  20.1087  18.5639
 Y2P  H2   H  HCR6  0   0.280  21.0696  22.4927  18.3209
 Y2P  H3   H  HCR6  0   0.280  22.2820  23.1864  22.3686
 Y2P  H4   H  HCR5  0   0.237  15.2362  13.0720  18.4746
 Y2P  H5   H  HCR6  0   0.255  16.2158  11.7915  16.1148
 Y2P  H6   H  HCR5  0   0.295  20.0590  11.7746  13.2224
 Y2P  H7   H  HCH3  0   0.270  25.6018  18.7495  18.2861
 Y2P  H8   H  HCH3  0   0.270  24.2105  19.8033  18.4537
 Y2P  H9   H  HCH3  0   0.251  25.0881  19.2694  19.8876
 Y2P  H10  H  HCH1  0   0.312  23.5539  17.4993  17.9094
 Y2P  H11  H  HCH2  0   0.316  19.9497  18.6725  20.1549
 Y2P  H12  H  HCH2  0   0.322  20.2481  17.1410  20.9585
 Y2P  H13  H  HCH2  0   0.286  15.5882  15.7020  19.2386
 Y2P  H14  H  HCH2  0   0.284  16.5439  14.3814  19.9034
 Y2P  H15  H  HCR6  0   0.270  19.9980  14.9312  16.8304
 Y2P  H16  H  HCR6  0   0.255  20.2282  13.0652  15.2627
 Y2P  H17  H  HCR5  0   0.261  16.8462   9.6646  15.1596
 Y2P  H18  H  HCH2  0   0.308  20.2295  10.1566  11.2772
 Y2P  H19  H  HCH2  0   0.302  19.1318   8.7849  11.2441
 Y2P  H20  H  HCH3  0   0.252  22.8407   6.2427  10.8825
 Y2P  H21  H  HCH3  0   0.240  23.4755   7.3955  12.0577
 Y2P  H22  H  HCH3  0   0.241  22.3946   6.0984  12.5832
 Y2P  H23  H  HCH2  0   0.302  21.8538  18.3937  21.5743
 Y2P  H24  H  HCH2  0   0.299  23.5212  18.7339  21.3397
 Y2P  H25  H  HCR6  0   0.265  22.7996  20.7888  22.6196
 Y2P  H26  H  HNH1  0   0.410  21.0575   7.6118  10.5791
 Y2P  H27  H  HNR5  0   0.415  16.9342  16.9626  16.9378
 Y2P  C25  C  CH2   0  -0.434  19.8075   9.3531  11.8837

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
 Y2P  N4   C27  single    1.445  0.020  1.445
 Y2P  N4   C26  single    1.337  0.020  1.337
 Y2P  C25  C26  single    1.528  0.020  1.528
 Y2P  C25  N3   single    1.433  0.020  1.433
 Y2P  C26  O2   double    1.219  0.020  1.219
 Y2P  N3   N2   aromatic  1.331  0.020  1.331
 Y2P  N3   C24  aromatic  1.341  0.020  1.341
 Y2P  N2   C23  aromatic  1.316  0.020  1.316
 Y2P  C24  C22  aromatic  1.381  0.020  1.381
 Y2P  C23  C22  aromatic  1.412  0.020  1.412
 Y2P  C22  C20  single    1.460  0.020  1.460
 Y2P  C20  C19  aromatic  1.402  0.020  1.402
 Y2P  C20  C21  aromatic  1.396  0.020  1.396
 Y2P  C19  C18  aromatic  1.384  0.020  1.384
 Y2P  C21  C16  aromatic  1.385  0.020  1.385
 Y2P  C18  C17  aromatic  1.386  0.020  1.386
 Y2P  C16  C17  aromatic  1.384  0.020  1.384
 Y2P  C16  C15  single    1.498  0.020  1.498
 Y2P  C17  C13  single    1.510  0.020  1.510
 Y2P  F4   C15  single    1.399  0.020  1.399
 Y2P  N5   C28  single    1.346  0.020  1.346
 Y2P  N5   C13  single    1.443  0.020  1.443
 Y2P  O3   C28  double    1.209  0.020  1.209
 Y2P  C15  C14  single    1.524  0.020  1.524
 Y2P  C28  N1   single    1.401  0.020  1.401
 Y2P  C13  C14  single    1.544  0.020  1.544
 Y2P  C13  C12  single    1.525  0.020  1.525
 Y2P  O    C10  double    1.216  0.020  1.216
 Y2P  C    C1   single    1.523  0.020  1.523
 Y2P  C6   C5   aromatic  1.390  0.020  1.390
 Y2P  C6   C7   aromatic  1.379  0.020  1.379
 Y2P  N1   C12  single    1.361  0.020  1.361
 Y2P  N1   C11  single    1.429  0.020  1.429
 Y2P  C12  O1   double    1.205  0.020  1.205
 Y2P  C5   C4   aromatic  1.389  0.020  1.389
 Y2P  C1   N    single    1.457  0.020  1.457
 Y2P  C1   C2   single    1.526  0.020  1.526
 Y2P  C10  C11  single    1.529  0.020  1.529
 Y2P  C10  N    single    1.359  0.020  1.359
 Y2P  F3   C7   single    1.343  0.020  1.343
 Y2P  F    C2   single    1.339  0.020  1.339
 Y2P  N    C3   single    1.452  0.020  1.452
 Y2P  C7   C8   aromatic  1.383  0.020  1.383
 Y2P  C2   F1   single    1.336  0.020  1.336
 Y2P  C2   F2   single    1.342  0.020  1.342
 Y2P  C4   C3   single    1.513  0.020  1.513
 Y2P  C4   C9   aromatic  1.394  0.020  1.394
 Y2P  C8   C9   aromatic  1.385  0.020  1.385
 Y2P  C5   H1   single    0.930  0.020  1.080
 Y2P  C6   H2   single    0.930  0.020  1.080
 Y2P  C8   H3   single    0.930  0.020  1.080
 Y2P  C15  H4   single    0.970  0.020  1.090
 Y2P  C21  H5   single    0.930  0.020  1.080
 Y2P  C24  H6   single    0.930  0.020  1.080
 Y2P  C    H7   single    0.970  0.020  1.090
 Y2P  C    H8   single    0.970  0.020  1.090
 Y2P  C    H9   single    0.970  0.020  1.090
 Y2P  C1   H10  single    0.970  0.020  1.090
 Y2P  C11  H11  single    0.970  0.020  1.090
 Y2P  C11  H12  single    0.970  0.020  1.090
 Y2P  C14  H13  single    0.970  0.020  1.090
 Y2P  C14  H14  single    0.970  0.020  1.090
 Y2P  C18  H15  single    0.930  0.020  1.080
 Y2P  C19  H16  single    0.930  0.020  1.080
 Y2P  C23  H17  single    0.930  0.020  1.080
 Y2P  C25  H18  single    0.970  0.020  1.090
 Y2P  C25  H19  single    0.970  0.020  1.090
 Y2P  C27  H20  single    0.970  0.020  1.090
 Y2P  C27  H21  single    0.970  0.020  1.090
 Y2P  C27  H22  single    0.970  0.020  1.090
 Y2P  C3   H23  single    0.970  0.020  1.090
 Y2P  C3   H24  single    0.970  0.020  1.090
 Y2P  C9   H25  single    0.930  0.020  1.080
 Y2P  N4   H26  single    0.860  0.020  1.020
 Y2P  N5   H27  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
 Y2P  C12  N1   C11  124.29  3.000
 Y2P  C11  N1   C28  122.70  3.000
 Y2P  C12  N1   C28  111.86  3.000
 Y2P  N2   N3   C25  120.17  3.000
 Y2P  N2   N3   C24  112.57  3.000
 Y2P  C25  N3   C24  126.97  3.000
 Y2P  C9   C4   C3   117.99  3.000
 Y2P  C9   C4   C5   118.55  3.000
 Y2P  C3   C4   C5   123.45  3.000
 Y2P  H1   C5   C6   118.08  3.000
 Y2P  H1   C5   C4   120.91  3.000
 Y2P  C6   C5   C4   121.00  3.000
 Y2P  H2   C6   C7   120.56  3.000
 Y2P  H2   C6   C5   120.66  3.000
 Y2P  C7   C6   C5   118.77  3.000
 Y2P  F3   C7   C8   119.01  3.000
 Y2P  C8   C7   C6   121.86  3.000
 Y2P  F3   C7   C6   119.12  3.000
 Y2P  H3   C8   C9   120.90  3.000
 Y2P  H3   C8   C7   120.64  3.000
 Y2P  C9   C8   C7   118.46  3.000
 Y2P  C11  C10  O    120.02  3.000
 Y2P  C11  C10  N    116.68  3.000
 Y2P  O    C10  N    123.30  3.000
 Y2P  N5   C13  C14  115.76  3.000
 Y2P  C14  C13  C12  112.45  3.000
 Y2P  N5   C13  C12  101.10  3.000
 Y2P  C12  C13  C17  112.39  3.000
 Y2P  C14  C13  C17  102.64  3.000
 Y2P  N5   C13  C17  112.94  3.000
 Y2P  H4   C15  F4   106.90  3.000
 Y2P  H4   C15  C16  113.95  3.000
 Y2P  F4   C15  C16  108.79  3.000
 Y2P  H4   C15  C14  112.50  3.000
 Y2P  F4   C15  C14  111.01  3.000
 Y2P  C16  C15  C14  103.71  3.000
 Y2P  C18  C17  C16  120.53  3.000
 Y2P  C16  C17  C13  111.00  3.000
 Y2P  C18  C17  C13  128.41  3.000
 Y2P  C19  C20  C22  120.51  3.000
 Y2P  C19  C20  C21  118.74  3.000
 Y2P  C22  C20  C21  120.75  3.000
 Y2P  H5   C21  C16  120.20  3.000
 Y2P  H5   C21  C20  120.36  3.000
 Y2P  C16  C21  C20  119.44  3.000
 Y2P  C23  C22  C24  103.46  3.000
 Y2P  C23  C22  C20  128.58  3.000
 Y2P  C24  C22  C20  127.96  3.000
 Y2P  H6   C24  C22  131.45  3.000
 Y2P  H6   C24  N3   121.51  3.000
 Y2P  C22  C24  N3   107.02  3.000
 Y2P  O2   C26  N4   123.97  3.000
 Y2P  O2   C26  C25  121.85  3.000
 Y2P  N4   C26  C25  114.15  3.000
 Y2P  O3   C28  N5   129.21  3.000
 Y2P  O3   C28  N1   124.32  3.000
 Y2P  N5   C28  N1   106.46  3.000
 Y2P  C3   N    C1   119.85  3.000
 Y2P  C3   N    C10  121.93  3.000
 Y2P  C1   N    C10  118.21  3.000
 Y2P  H9   C    H8   108.31  3.000
 Y2P  H9   C    H7   107.93  3.000
 Y2P  H8   C    H7   107.40  3.000
 Y2P  H9   C    C1   113.64  3.000
 Y2P  H8   C    C1   109.53  3.000
 Y2P  H7   C    C1   109.82  3.000
 Y2P  H10  C1   C2   106.14  3.000
 Y2P  H10  C1   C    107.76  3.000
 Y2P  C2   C1   C    111.82  3.000
 Y2P  H10  C1   N    107.29  3.000
 Y2P  C2   C1   N    109.49  3.000
 Y2P  C    C1   N    113.93  3.000
 Y2P  H12  C11  H11  107.08  3.000
 Y2P  H12  C11  C10  110.15  3.000
 Y2P  H11  C11  C10  111.85  3.000
 Y2P  H12  C11  N1   108.48  3.000
 Y2P  H11  C11  N1   109.36  3.000
 Y2P  C10  C11  N1   109.83  3.000
 Y2P  O1   C12  C13  126.48  3.000
 Y2P  O1   C12  N1   126.63  3.000
 Y2P  C13  C12  N1   106.89  3.000
 Y2P  H14  C14  H13  107.70  3.000
 Y2P  H14  C14  C15  108.07  3.000
 Y2P  H13  C14  C15  113.17  3.000
 Y2P  H14  C14  C13  108.88  3.000
 Y2P  H13  C14  C13  112.44  3.000
 Y2P  C15  C14  C13  106.43  3.000
 Y2P  C21  C16  C17  121.01  3.000
 Y2P  C17  C16  C15  110.81  3.000
 Y2P  C21  C16  C15  128.07  3.000
 Y2P  H15  C18  C19  120.10  3.000
 Y2P  H15  C18  C17  121.32  3.000
 Y2P  C19  C18  C17  118.58  3.000
 Y2P  H16  C19  C18  118.74  3.000
 Y2P  H16  C19  C20  119.57  3.000
 Y2P  C18  C19  C20  121.68  3.000
 Y2P  F2   C2   F1   106.47  3.000
 Y2P  F2   C2   F    106.97  3.000
 Y2P  F1   C2   F    107.17  3.000
 Y2P  F2   C2   C1   112.77  3.000
 Y2P  F1   C2   C1   112.11  3.000
 Y2P  F    C2   C1   111.00  3.000
 Y2P  H17  C23  N2   120.12  3.000
 Y2P  H17  C23  C22  128.19  3.000
 Y2P  N2   C23  C22  111.68  3.000
 Y2P  H22  C27  H21  108.38  3.000
 Y2P  H22  C27  H20  108.31  3.000
 Y2P  H21  C27  H20  108.34  3.000
 Y2P  H22  C27  N4   111.65  3.000
 Y2P  H21  C27  N4   111.61  3.000
 Y2P  H20  C27  N4   108.44  3.000
 Y2P  H24  C3   H23  104.00  3.000
 Y2P  H24  C3   N    109.07  3.000
 Y2P  H23  C3   N    109.51  3.000
 Y2P  H24  C3   C4   108.95  3.000
 Y2P  H23  C3   C4   109.29  3.000
 Y2P  N    C3   C4   115.41  3.000
 Y2P  H25  C9   C8   118.95  3.000
 Y2P  H25  C9   C4   119.70  3.000
 Y2P  C8   C9   C4   121.35  3.000
 Y2P  C23  N2   N3   105.26  3.000
 Y2P  H26  N4   C27  118.20  3.000
 Y2P  H26  N4   C26  119.35  3.000
 Y2P  C27  N4   C26  122.43  3.000
 Y2P  H27  N5   C28  122.36  3.000
 Y2P  H27  N5   C13  123.42  3.000
 Y2P  C28  N5   C13  113.40  3.000
 Y2P  H19  C25  H18  107.30  3.000
 Y2P  H19  C25  C26  111.52  3.000
 Y2P  H18  C25  C26  108.84  3.000
 Y2P  H19  C25  N3   108.92  3.000
 Y2P  H18  C25  N3   108.77  3.000
 Y2P  C26  C25  N3   111.38  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
 Y2P  CONST_01  C22  C23  N2   N3      0.00   0.0  0
 Y2P  CONST_02  C23  C22  C24  N3      0.00   0.0  0
 Y2P  CONST_03  C20  C22  C24  N3    180.00   0.0  0
 Y2P  CONST_04  C7   C6   C5   C4      0.00   0.0  0
 Y2P  CONST_05  C7   C8   C9   C4      0.00   0.0  0
 Y2P  CONST_06  C8   C7   C6   C5      0.00   0.0  0
 Y2P  CONST_07  C8   C9   C4   C5      0.00   0.0  0
 Y2P  CONST_08  C9   C4   C5   C6      0.00   0.0  0
 Y2P  CONST_09  C9   C8   C7   C6      0.00   0.0  0
 Y2P  CONST_10  C20  C19  C18  C17     0.00   0.0  0
 Y2P  CONST_11  C20  C21  C16  C17     0.00   0.0  0
 Y2P  CONST_12  N2   C23  C22  C20   180.00   0.0  0
 Y2P  CONST_15  C18  C19  C20  C21     0.00   0.0  0
 Y2P  CONST_16  C18  C17  C16  C21     0.00   0.0  0
 Y2P  CONST_17  N2   N3   C24  C22     0.00   0.0  0
 Y2P  CONST_18  C18  C19  C20  C22   180.00   0.0  0
 Y2P  CONST_19  C16  C21  C20  C22   180.00   0.0  0
 Y2P  CONST_20  C23  N2   N3   C24     0.00   0.0  0
 Y2P  CONST_21  N2   C23  C22  C24     0.00   0.0  0
 Y2P  CONST_23  C19  C20  C21  C16     0.00   0.0  0
 Y2P  CONST_24  C19  C18  C17  C16     0.00   0.0  0
 Y2P  CONST_26  C19  C18  C17  C13   180.00   0.0  0
 Y2P  CONST_27  C21  C16  C17  C13   180.00   0.0  0
 Y2P  CONST_28  C15  C16  C17  C13     0.00   0.0  0
 Y2P  CONST_29  C13  N5   C28  N1      0.00   0.0  0
 Y2P  CONST_30  C28  N1   C12  C13     0.00   0.0  0
 Y2P  CONST_31  N5   C28  N1   C12     0.00   0.0  0
 Y2P  CONST_32  F3   C7   C6   C5    180.00   0.0  0
 Y2P  CONST_33  C3   C4   C5   C6    180.00   0.0  0
 Y2P  CONST_34  C3   C4   C9   C8    180.00   0.0  0
 Y2P  CONST_35  C25  N3   C24  C22   180.00   0.0  0
 Y2P  CONST_36  C25  N3   N2   C23   180.00   0.0  0
 Y2P  CONST_37  F3   C7   C8   C9    180.00   0.0  0
 Y2P  CONST_38  O3   C28  N5   C13   180.00   0.0  0
 Y2P  CONST_39  C11  N1   C12  C13   180.00   0.0  0
 Y2P  CONST_40  N5   C28  N1   C11   180.00   0.0  0
 Y2P  CONST_41  O3   C28  N1   C12   180.00   0.0  0
 Y2P  CONST_42  H17  C23  N2   N3    180.00   0.0  0
 Y2P  CONST_43  H2   C6   C5   C4    180.00   0.0  0
 Y2P  CONST_44  H3   C8   C9   C4    180.00   0.0  0
 Y2P  CONST_45  H25  C9   C4   C5    180.00   0.0  0
 Y2P  CONST_46  H1   C5   C6   C7    180.00   0.0  0
 Y2P  CONST_47  H15  C18  C17  C13     0.00   0.0  0
 Y2P  CONST_48  H5   C21  C16  C15     0.00   0.0  0
 Y2P  CONST_49  H16  C19  C18  C17   180.00   0.0  0
 Y2P  CONST_50  H6   C24  C22  C20     0.00   0.0  0
 Y2P  CONST_51  H27  N5   C28  N1    180.00   0.0  0
 Y2P  CONST_52  O3   C28  N1   C11     0.00   0.0  0
 Y2P  CONST_53  C1   N    C10  O       0.00   0.0  0
 Y2P  CONST_54  C3   N    C10  O     180.00   0.0  0
 Y2P  CONST_55  C11  C10  N    C1    180.00   0.0  0
 Y2P  CONST_56  C3   N    C10  C11     0.00   0.0  0
 Y2P  CONST_57  C27  N4   C26  C25   180.00   0.0  0
 Y2P  CONST_58  O2   C26  N4   C27     0.00   0.0  0
 Y2P  CONST_59  H26  N4   C26  C25     0.00   0.0  0
 Y2P  Var_01    N    C3   C4   C5     11.22  30.0  2
 Y2P  Var_02    C28  N1   C11  C10   -80.83  30.0  1
 Y2P  Var_03    C26  C25  N3   C24    88.83  30.0  2
 Y2P  Var_04    O    C10  C11  N1     -3.77  30.0  1
 Y2P  Var_05    N4   C26  C25  N3    163.32  30.0  3
 Y2P  Var_06    C1   N    C3   C4     93.23  30.0  3
 Y2P  Var_07    H20  C27  N4   C26  -178.51  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
 Y2P  chir_01  C13  N5  C14  C12  positiv
 Y2P  chir_02  C15  F4  C16  C14  negativ
 Y2P  chir_03  C1   C   N    C2   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
 Y2P  plan-1  N3   0.020
 Y2P  plan-1  C20  0.020
 Y2P  plan-1  C22  0.020
 Y2P  plan-1  C24  0.020
 Y2P  plan-1  C23  0.020
 Y2P  plan-1  N2   0.020
 Y2P  plan-1  H6   0.020
 Y2P  plan-1  H17  0.020
 Y2P  plan-1  C25  0.020
 Y2P  plan-2  C13  0.020
 Y2P  plan-2  C15  0.020
 Y2P  plan-2  C17  0.020
 Y2P  plan-2  C20  0.020
 Y2P  plan-2  C21  0.020
 Y2P  plan-2  C22  0.020
 Y2P  plan-2  C16  0.020
 Y2P  plan-2  C18  0.020
 Y2P  plan-2  C19  0.020
 Y2P  plan-2  H5   0.020
 Y2P  plan-2  H15  0.020
 Y2P  plan-2  H16  0.020
 Y2P  plan-3  C4   0.020
 Y2P  plan-3  C5   0.020
 Y2P  plan-3  C6   0.020
 Y2P  plan-3  C7   0.020
 Y2P  plan-3  C8   0.020
 Y2P  plan-3  C3   0.020
 Y2P  plan-3  C9   0.020
 Y2P  plan-3  F3   0.020
 Y2P  plan-3  H1   0.020
 Y2P  plan-3  H2   0.020
 Y2P  plan-3  H3   0.020
 Y2P  plan-3  H25  0.020
 Y2P  plan-4  C10  0.020
 Y2P  plan-4  N    0.020
 Y2P  plan-4  O    0.020
 Y2P  plan-4  C1   0.020
 Y2P  plan-4  C11  0.020
 Y2P  plan-4  C3   0.020
 Y2P  plan-5  C26  0.020
 Y2P  plan-5  C27  0.020
 Y2P  plan-5  N4   0.020
 Y2P  plan-5  O2   0.020
 Y2P  plan-5  H26  0.020
 Y2P  plan-5  C25  0.020
 Y2P  plan-6  N1   0.020
 Y2P  plan-6  C13  0.020
 Y2P  plan-6  C28  0.020
 Y2P  plan-6  C11  0.020
 Y2P  plan-6  C12  0.020
 Y2P  plan-6  N5   0.020
 Y2P  plan-6  O1   0.020
 Y2P  plan-6  O3   0.020
 Y2P  plan-6  H27  0.020

