# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 09:52:31 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: 3-{4-oxo-4-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]butyl}-5,5-diphenylimidazolidine-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CCCN1C(=O)NC(C1=O)(c2ccccc2)c3ccccc3)N4CCC[C@H]4C(=O)N5CCCC5
#
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
 X97  X97  3-{4-oxo-4-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]butyl}-5,5-diphenylimidazolidine-2,4-dione  ligand  68  36  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_X97
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
 X97  C    C  C     0   0.578  -2.8751   0.9362   0.3176
 X97  O    O  O     0  -0.505  -2.8801  -0.2860   0.4037
 X97  C1   C  CH2   0  -0.606  -1.6236   1.7223  -0.0041
 X97  C2   C  CH2   0  -0.427  -0.3862   0.8511  -0.1387
 X97  C3   C  CH2   0  -0.303   0.8321   1.7141  -0.4372
 X97  N4   N  NR5   0  -0.543   2.0317   0.9255  -0.6311
 X97  C5   C  CR5   0   0.706   2.4061   0.3920  -1.8684
 X97  N6   N  NR15  0  -0.671   3.5680  -0.2608  -1.6741
 X97  C7   C  CR5   0  -0.136   3.9940  -0.2851  -0.2947
 X97  C8   C  CR5   0   0.571   2.8919   0.5659   0.3555
 X97  O9   O  O     0  -0.469   1.7791   0.5253  -2.8940
 X97  O10  O  O     0  -0.418   2.8195   0.8700   1.5203
 X97  C11  C  CR6   0   0.185   4.0095  -1.7188   0.2184
 X97  C12  C  CR16  0  -0.315   2.9663  -2.2670   0.9563
 X97  C13  C  CR16  0  -0.239   2.9935  -3.6074   1.3233
 X97  C14  C  CR16  0  -0.260   4.0577  -4.4146   0.9526
 X97  C15  C  CR16  0  -0.244   5.1003  -3.8744   0.2099
 X97  C16  C  CR16  0  -0.275   5.0765  -2.5363  -0.1501
 X97  C17  C  CR6   0   0.133   5.3172   0.4293  -0.0620
 X97  C18  C  CR16  0  -0.299   5.8896   1.2299  -1.0422
 X97  C19  C  CR16  0  -0.240   7.0759   1.9088  -0.7887
 X97  C20  C  CR16  0  -0.260   7.6939   1.7987   0.4474
 X97  C21  C  CR16  0  -0.246   7.1206   1.0035   1.4327
 X97  C22  C  CR16  0  -0.274   5.9404   0.3224   1.1800
 X97  N    N  NT    0  -0.468  -3.9929   1.6554   0.5161
 X97  CA   C  CH1   0  -0.213  -5.2458   0.9878   0.7942
 X97  C4   C  C     0   0.573  -5.7163   0.2074  -0.4325
 X97  O1   O  O     0  -0.504  -5.3625   0.5264  -1.5608
 X97  CB   C  CH2   0  -0.473  -6.1990   2.1509   1.1113
 X97  CG   C  CH2   0  -0.474  -5.6383   3.3034   0.2849
 X97  CD   C  CH2   0  -0.266  -4.1309   3.1002   0.3725
 X97  N1   N  NT    0  -0.475  -6.5650  -0.8027  -0.2059
 X97  CD1  C  CH2   0  -0.258  -7.0882  -1.6143  -1.3017
 X97  CA1  C  CH2   0  -0.285  -7.0665  -1.2383   1.0959
 X97  CB1  C  CH2   0  -0.473  -8.2239  -2.1597   0.7312
 X97  CG1  C  CH2   0  -0.487  -7.7702  -2.7760  -0.5880
 X97  H1   H  HCH2  0   0.274  -1.7863   2.2787  -0.9334
 X97  H1A  H  HCH2  0   0.272  -1.4716   2.4826   0.7688
 X97  H2   H  HCH2  0   0.241  -0.2173   0.2861   0.7802
 X97  H2A  H  HCH2  0   0.244  -0.5234   0.1245  -0.9415
 X97  H3   H  HCH2  0   0.268   0.6743   2.3078  -1.3376
 X97  H3A  H  HCH2  0   0.270   1.0210   2.4129   0.3780
 X97  HN6  H  HNR5  0   0.419   3.9832  -0.8340  -2.3921
 X97  H12  H  HCR6  0   0.253   2.1197  -1.6701   1.2687
 X97  H13  H  HCR6  0   0.263   2.1760  -4.0169   1.9019
 X97  H14  H  HCR6  0   0.262   4.0773  -5.4575   1.2405
 X97  H15  H  HCR6  0   0.262   5.9352  -4.4947  -0.0886
 X97  H16  H  HCR6  0   0.262   5.9008  -2.1278  -0.7224
 X97  H18  H  HCR6  0   0.258   5.4206   1.3265  -2.0123
 X97  H19  H  HCR6  0   0.260   7.5140   2.5249  -1.5630
 X97  H20  H  HCR6  0   0.260   8.6183   2.3261   0.6436
 X97  H21  H  HCR6  0   0.260   7.5947   0.9115   2.4012
 X97  H22  H  HCR6  0   0.256   5.5099  -0.3015   1.9526
 X97  HA   H  HCH1  0   0.286  -5.1379   0.3199   1.6508
 X97  HB2  H  HCH2  0   0.262  -7.2391   1.9235   0.8779
 X97  HB3  H  HCH2  0   0.259  -6.1435   2.3798   2.1770
 X97  HG2  H  HCH2  0   0.245  -5.9685   3.2263  -0.7518
 X97  HG3  H  HCH2  0   0.257  -5.9419   4.2794   0.6601
 X97  HD2  H  HCH2  0   0.242  -3.7126   3.6168   1.2415
 X97  HD3  H  HCH2  0   0.254  -3.6145   3.4676  -0.5147
 X97  HD   H  HCH2  0   0.236  -7.7993  -1.0369  -1.8995
 X97  HDA  H  HCH2  0   0.246  -6.2859  -1.9385  -1.9641
 X97  HA1  H  HCH2  0   0.245  -6.2942  -1.7799   1.6507
 X97  HAA  H  HCH2  0   0.258  -7.3903  -0.3958   1.7070
 X97  HB   H  HCH2  0   0.253  -8.4186  -2.8970   1.5089
 X97  HBA  H  HCH2  0   0.241  -9.1351  -1.5758   0.5842
 X97  HG   H  HCH2  0   0.253  -8.5885  -3.1942  -1.1723
 X97  HGA  H  HCH2  0   0.239  -7.0506  -3.5760  -0.4012

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
 X97  C    O    double    1.225  0.020  1.225
 X97  C    C1   single    1.513  0.020  1.513
 X97  C1   C2   single    1.519  0.020  1.519
 X97  C2   C3   single    1.523  0.020  1.523
 X97  C3   N4   single    1.449  0.020  1.449
 X97  N4   C5   single    1.398  0.020  1.398
 X97  N4   C8   single    1.357  0.020  1.357
 X97  C5   N6   single    1.347  0.020  1.347
 X97  C5   O9   double    1.209  0.020  1.209
 X97  N6   C7   single    1.444  0.020  1.444
 X97  C7   C8   single    1.537  0.020  1.537
 X97  C7   C11  single    1.523  0.020  1.523
 X97  C7   C17  single    1.522  0.020  1.522
 X97  C8   O10  double    1.206  0.020  1.206
 X97  C11  C12  aromatic  1.390  0.020  1.390
 X97  C11  C16  aromatic  1.394  0.020  1.394
 X97  C12  C13  aromatic  1.390  0.020  1.390
 X97  C13  C14  aromatic  1.386  0.020  1.386
 X97  C14  C15  aromatic  1.389  0.020  1.389
 X97  C15  C16  aromatic  1.386  0.020  1.386
 X97  C17  C18  aromatic  1.389  0.020  1.389
 X97  C17  C22  aromatic  1.394  0.020  1.394
 X97  C18  C19  aromatic  1.390  0.020  1.390
 X97  C19  C20  aromatic  1.386  0.020  1.386
 X97  C20  C21  aromatic  1.390  0.020  1.390
 X97  C21  C22  aromatic  1.386  0.020  1.386
 X97  C1   H1   single    0.970  0.020  1.090
 X97  C1   H1A  single    0.970  0.020  1.090
 X97  C2   H2   single    0.970  0.020  1.090
 X97  C2   H2A  single    0.970  0.020  1.090
 X97  C3   H3   single    0.970  0.020  1.090
 X97  C3   H3A  single    0.970  0.020  1.090
 X97  N6   HN6  single    0.860  0.020  1.020
 X97  C12  H12  single    0.930  0.020  1.080
 X97  C13  H13  single    0.930  0.020  1.080
 X97  C14  H14  single    0.930  0.020  1.080
 X97  C15  H15  single    0.930  0.020  1.080
 X97  C16  H16  single    0.930  0.020  1.080
 X97  C18  H18  single    0.930  0.020  1.080
 X97  C19  H19  single    0.930  0.020  1.080
 X97  C20  H20  single    0.930  0.020  1.080
 X97  C21  H21  single    0.930  0.020  1.080
 X97  C22  H22  single    0.930  0.020  1.080
 X97  N    CA   single    1.447  0.020  1.447
 X97  N    CD   single    1.458  0.020  1.458
 X97  CA   C4   single    1.528  0.020  1.528
 X97  CA   CB   single    1.537  0.020  1.537
 X97  CA   HA   single    0.970  0.020  1.090
 X97  C4   O1   double    1.225  0.020  1.225
 X97  CB   CG   single    1.525  0.020  1.525
 X97  CB   HB2  single    0.970  0.020  1.090
 X97  CB   HB3  single    0.970  0.020  1.090
 X97  CG   CD   single    1.524  0.020  1.524
 X97  CG   HG2  single    0.970  0.020  1.090
 X97  CG   HG3  single    0.970  0.020  1.090
 X97  CD   HD2  single    0.970  0.020  1.090
 X97  CD   HD3  single    0.970  0.020  1.090
 X97  N1   CD1  single    1.461  0.020  1.461
 X97  N1   CA1  single    1.462  0.020  1.462
 X97  CD1  CG1  single    1.524  0.020  1.524
 X97  CA1  CB1  single    1.524  0.020  1.524
 X97  CB1  CG1  single    1.525  0.020  1.525
 X97  CD1  HD   single    0.970  0.020  1.090
 X97  CD1  HDA  single    0.970  0.020  1.090
 X97  CA1  HA1  single    0.970  0.020  1.090
 X97  CA1  HAA  single    0.970  0.020  1.090
 X97  CB1  HB   single    0.970  0.020  1.090
 X97  CB1  HBA  single    0.970  0.020  1.090
 X97  CG1  HG   single    0.970  0.020  1.090
 X97  CG1  HGA  single    0.970  0.020  1.090
 X97  C    N    single    1.344  0.020  1.344
 X97  C4   N1   single    1.339  0.020  1.339

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
 X97  N    C    C1   116.20  3.000
 X97  N    C    O    121.34  3.000
 X97  C1   C    O    122.46  3.000
 X97  H1A  C1   H1   105.47  3.000
 X97  H1A  C1   C2   110.35  3.000
 X97  H1   C1   C2   109.70  3.000
 X97  H1A  C1   C    109.00  3.000
 X97  H1   C1   C    108.75  3.000
 X97  C2   C1   C    113.25  3.000
 X97  H2A  C2   H2   107.10  3.000
 X97  H2A  C2   C3   109.49  3.000
 X97  H2   C2   C3   109.54  3.000
 X97  H2A  C2   C1   110.15  3.000
 X97  H2   C2   C1   110.37  3.000
 X97  C3   C2   C1   110.13  3.000
 X97  H3A  C3   H3   107.07  3.000
 X97  H3A  C3   N4   107.79  3.000
 X97  H3   C3   N4   107.81  3.000
 X97  H3A  C3   C2   110.82  3.000
 X97  H3   C3   C2   110.78  3.000
 X97  N4   C3   C2   112.35  3.000
 X97  C8   N4   C5   111.86  3.000
 X97  C8   N4   C3   124.87  3.000
 X97  C5   N4   C3   123.22  3.000
 X97  O9   C5   N6   128.53  3.000
 X97  O9   C5   N4   124.71  3.000
 X97  N6   C5   N4   106.75  3.000
 X97  HN6  N6   C7   123.32  3.000
 X97  HN6  N6   C5   121.88  3.000
 X97  C7   N6   C5   113.61  3.000
 X97  C17  C7   C11  112.44  3.000
 X97  C17  C7   C8   107.40  3.000
 X97  C11  C7   C8   112.71  3.000
 X97  C17  C7   N6   113.25  3.000
 X97  C11  C7   N6   109.92  3.000
 X97  C8   C7   N6   100.56  3.000
 X97  O10  C8   C7   126.25  3.000
 X97  O10  C8   N4   126.67  3.000
 X97  C7   C8   N4   107.08  3.000
 X97  C16  C11  C12  118.91  3.000
 X97  C16  C11  C7   118.09  3.000
 X97  C12  C11  C7   122.85  3.000
 X97  H12  C12  C13  118.10  3.000
 X97  H12  C12  C11  121.52  3.000
 X97  C13  C12  C11  120.37  3.000
 X97  H13  C13  C14  120.18  3.000
 X97  H13  C13  C12  119.43  3.000
 X97  C14  C13  C12  120.39  3.000
 X97  H14  C14  C15  120.22  3.000
 X97  H14  C14  C13  120.26  3.000
 X97  C15  C14  C13  119.51  3.000
 X97  H15  C15  C16  119.67  3.000
 X97  H15  C15  C14  120.24  3.000
 X97  C16  C15  C14  120.09  3.000
 X97  H16  C16  C15  119.22  3.000
 X97  H16  C16  C11  120.07  3.000
 X97  C15  C16  C11  120.71  3.000
 X97  C22  C17  C18  119.26  3.000
 X97  C22  C17  C7   119.28  3.000
 X97  C18  C17  C7   121.40  3.000
 X97  H18  C18  C19  119.33  3.000
 X97  H18  C18  C17  120.37  3.000
 X97  C19  C18  C17  120.30  3.000
 X97  H19  C19  C20  120.18  3.000
 X97  H19  C19  C18  119.54  3.000
 X97  C20  C19  C18  120.28  3.000
 X97  H20  C20  C21  120.18  3.000
 X97  H20  C20  C19  120.25  3.000
 X97  C21  C20  C19  119.58  3.000
 X97  H21  C21  C22  119.63  3.000
 X97  H21  C21  C20  120.15  3.000
 X97  C22  C21  C20  120.21  3.000
 X97  H22  C22  C21  119.46  3.000
 X97  H22  C22  C17  120.17  3.000
 X97  C21  C22  C17  120.37  3.000
 X97  CD   N    CA   113.21  3.000
 X97  CD   N    C    126.47  3.000
 X97  CA   N    C    120.12  3.000
 X97  HA   CA   CB   111.25  3.000
 X97  HA   CA   C4   110.36  3.000
 X97  CB   CA   C4   111.17  3.000
 X97  HA   CA   N    110.34  3.000
 X97  CB   CA   N    103.15  3.000
 X97  C4   CA   N    110.37  3.000
 X97  N1   C4   O1   122.39  3.000
 X97  N1   C4   CA   116.40  3.000
 X97  O1   C4   CA   121.17  3.000
 X97  HB3  CB   HB2  107.54  3.000
 X97  HB3  CB   CG   110.61  3.000
 X97  HB2  CB   CG   113.11  3.000
 X97  HB3  CB   CA   109.19  3.000
 X97  HB2  CB   CA   112.94  3.000
 X97  CG   CB   CA   103.42  3.000
 X97  HG3  CG   HG2  107.85  3.000
 X97  HG3  CG   CD   112.07  3.000
 X97  HG2  CG   CD   110.17  3.000
 X97  HG3  CG   CB   112.84  3.000
 X97  HG2  CG   CB   110.51  3.000
 X97  CD   CG   CB   103.40  3.000
 X97  HD3  CD   HD2  107.82  3.000
 X97  HD3  CD   CG   112.14  3.000
 X97  HD2  CD   CG   111.16  3.000
 X97  HD3  CD   N    111.66  3.000
 X97  HD2  CD   N    110.70  3.000
 X97  CG   CD   N    103.38  3.000
 X97  CA1  N1   CD1  112.32  3.000
 X97  CA1  N1   C4   126.39  3.000
 X97  CD1  N1   C4   121.29  3.000
 X97  HDA  CD1  HD   107.67  3.000
 X97  HDA  CD1  CG1  112.78  3.000
 X97  HD   CD1  CG1  111.55  3.000
 X97  HDA  CD1  N1   110.95  3.000
 X97  HD   CD1  N1   110.46  3.000
 X97  CG1  CD1  N1   103.44  3.000
 X97  HAA  CA1  HA1  107.94  3.000
 X97  HAA  CA1  CB1  112.08  3.000
 X97  HA1  CA1  CB1  110.99  3.000
 X97  HAA  CA1  N1   111.77  3.000
 X97  HA1  CA1  N1   110.91  3.000
 X97  CB1  CA1  N1   103.16  3.000
 X97  HBA  CB1  HB   107.99  3.000
 X97  HBA  CB1  CG1  110.36  3.000
 X97  HB   CB1  CG1  113.41  3.000
 X97  HBA  CB1  CA1  110.04  3.000
 X97  HB   CB1  CA1  111.97  3.000
 X97  CG1  CB1  CA1  103.03  3.000
 X97  HGA  CG1  HG   107.79  3.000
 X97  HGA  CG1  CB1  110.13  3.000
 X97  HG   CG1  CB1  113.31  3.000
 X97  HGA  CG1  CD1  110.09  3.000
 X97  HG   CG1  CD1  112.18  3.000
 X97  CB1  CG1  CD1  103.31  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
 X97  CONST_01  C14  C13  C12  C11     0.00   0.0  0
 X97  CONST_02  C14  C15  C16  C11     0.00   0.0  0
 X97  CONST_03  C15  C16  C11  C12     0.00   0.0  0
 X97  CONST_04  C15  C14  C13  C12     0.00   0.0  0
 X97  CONST_05  C16  C11  C12  C13     0.00   0.0  0
 X97  CONST_06  C16  C15  C14  C13     0.00   0.0  0
 X97  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 X97  CONST_08  C20  C21  C22  C17     0.00   0.0  0
 X97  CONST_09  C21  C22  C17  C18     0.00   0.0  0
 X97  CONST_10  C21  C20  C19  C18     0.00   0.0  0
 X97  CONST_11  C22  C17  C18  C19     0.00   0.0  0
 X97  CONST_12  C22  C21  C20  C19     0.00   0.0  0
 X97  CONST_13  C13  C12  C11  C7    180.00   0.0  0
 X97  CONST_14  C15  C16  C11  C7    180.00   0.0  0
 X97  CONST_15  C19  C18  C17  C7    180.00   0.0  0
 X97  CONST_16  C21  C22  C17  C7    180.00   0.0  0
 X97  CONST_17  C7   N6   C5   N4      0.00   0.0  0
 X97  CONST_18  N6   C7   C8   N4      0.00   0.0  0
 X97  CONST_19  C7   C8   N4   C5      0.00   0.0  0
 X97  CONST_20  C8   C7   N6   C5      0.00   0.0  0
 X97  CONST_21  C8   N4   C5   N6      0.00   0.0  0
 X97  CONST_22  CD1  N1   C4   CA    180.00   0.0  0
 X97  CONST_23  CA1  N1   C4   CA      0.00   0.0  0
 X97  CONST_24  N6   C5   N4   C3    180.00   0.0  0
 X97  CONST_25  C7   C8   N4   C3    180.00   0.0  0
 X97  CONST_26  O9   C5   N6   C7    180.00   0.0  0
 X97  CONST_27  O9   C5   N4   C8    180.00   0.0  0
 X97  CONST_28  H12  C12  C11  C7      0.00   0.0  0
 X97  CONST_29  H16  C16  C11  C7      0.00   0.0  0
 X97  CONST_30  H18  C18  C17  C7      0.00   0.0  0
 X97  CONST_31  H22  C22  C17  C7      0.00   0.0  0
 X97  CONST_32  H13  C13  C12  C11   180.00   0.0  0
 X97  CONST_33  H15  C15  C16  C11   180.00   0.0  0
 X97  CONST_34  H14  C14  C13  C12   180.00   0.0  0
 X97  CONST_35  H19  C19  C18  C17   180.00   0.0  0
 X97  CONST_36  H21  C21  C22  C17   180.00   0.0  0
 X97  CONST_37  H20  C20  C19  C18   180.00   0.0  0
 X97  CONST_38  HN6  N6   C5   N4    180.00   0.0  0
 X97  CONST_39  CA   N    C    O       0.00   0.0  0
 X97  CONST_40  CD   N    C    O     180.00   0.0  0
 X97  CONST_41  CA   N    C    C1    180.00   0.0  0
 X97  CONST_42  CD   N    C    C1      0.00   0.0  0
 X97  CONST_43  CD1  N1   C4   O1      0.00   0.0  0
 X97  CONST_44  CA1  N1   C4   O1    180.00   0.0  0
 X97  CONST_45  O9   C5   N4   C3      0.00   0.0  0
 X97  Var_01    C11  C7   C8   N4   -116.06  30.0  1
 X97  Var_02    C12  C11  C7   N6    -97.82  30.0  2
 X97  Var_03    C18  C17  C7   N6     11.68  30.0  2
 X97  Var_04    CB   CG   CD   N      29.85  30.0  1
 X97  Var_05    CG   CD   N    CA    -11.72  30.0  1
 X97  Var_06    CD   CG   CB   CA    -36.92  30.0  1
 X97  Var_07    CB1  CG1  CD1  N1     29.91  30.0  1
 X97  Var_08    CG1  CB1  CA1  N1     32.12  30.0  1
 X97  Var_09    CB1  CA1  N1   CD1   -13.96  30.0  1
 X97  Var_10    CA1  CB1  CG1  CD1   -38.65  30.0  1
 X97  Var_11    CG1  CD1  N1   CA1   -10.06  30.0  1
 X97  Var_12    C5   N4   C3   C2     87.27  30.0  3
 X97  Var_13    N4   C3   C2   C1   -177.57  30.0  3
 X97  Var_14    N    C    C1   C2    176.78  30.0  2
 X97  Var_15    C3   C2   C1   C    -179.00  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
 X97  chir_01  CA  N  C4  CB  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
 X97  plan-1  C    0.020
 X97  plan-1  O    0.020
 X97  plan-1  C1   0.020
 X97  plan-1  N    0.020
 X97  plan-1  CA   0.020
 X97  plan-1  CD   0.020
 X97  plan-2  C7   0.020
 X97  plan-2  C11  0.020
 X97  plan-2  C12  0.020
 X97  plan-2  C13  0.020
 X97  plan-2  C14  0.020
 X97  plan-2  C15  0.020
 X97  plan-2  C16  0.020
 X97  plan-2  H12  0.020
 X97  plan-2  H13  0.020
 X97  plan-2  H14  0.020
 X97  plan-2  H15  0.020
 X97  plan-2  H16  0.020
 X97  plan-3  C7   0.020
 X97  plan-3  C17  0.020
 X97  plan-3  C18  0.020
 X97  plan-3  C19  0.020
 X97  plan-3  C20  0.020
 X97  plan-3  C21  0.020
 X97  plan-3  C22  0.020
 X97  plan-3  H18  0.020
 X97  plan-3  H19  0.020
 X97  plan-3  H20  0.020
 X97  plan-3  H21  0.020
 X97  plan-3  H22  0.020
 X97  plan-4  C3   0.020
 X97  plan-4  N4   0.020
 X97  plan-4  C5   0.020
 X97  plan-4  N6   0.020
 X97  plan-4  C7   0.020
 X97  plan-4  C8   0.020
 X97  plan-4  O9   0.020
 X97  plan-4  O10  0.020
 X97  plan-4  HN6  0.020
 X97  plan-5  CA   0.020
 X97  plan-5  C4   0.020
 X97  plan-5  O1   0.020
 X97  plan-5  N1   0.020
 X97  plan-5  CD1  0.020
 X97  plan-5  CA1  0.020

