# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 19:52:15 2021
#   Inital geometry file: a 163 line input string
#   Ligand name: (2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]([C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O)c3ccccc3)C(=O)C1=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
 YPP  YPP  '(2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid'  ligand  66  37  .  2022-03-29  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YPP
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
 YPP  C     C  C     0   0.563   -4.7448  -16.2518  14.6241
 YPP  N     N  NH1   0  -0.621   -6.3975  -16.6574  12.8582
 YPP  O     O  O     0  -0.429   -3.8435  -16.6243  15.3306
 YPP  CA    C  CH1   0  -0.238   -5.7934  -17.1956  14.0416
 YPP  CB    C  CH1   0  -0.190   -5.2131  -18.6093  13.8569
 YPP  NAE   N  NH1   0  -0.612   -4.2512  -18.7673  12.7924
 YPP  CAG   C  CH1   0  -0.111   -4.8142  -19.2839  11.5718
 YPP  CAH   C  CT    0  -0.228   -5.6913  -20.4825  11.9989
 YPP  SAI   S  S2    0   0.041   -6.5566  -19.7727  13.4560
 YPP  CAJ   C  C     0   0.525   -3.7003  -19.6889  10.6264
 YPP  OAK   O  O     0  -0.427   -2.5357  -19.7556  10.9219
 YPP  OAL   O  OH1   0  -0.579   -4.1702  -19.9569   9.4171
 YPP  CAM   C  CH3   0  -0.635   -6.7439  -20.8639  10.9706
 YPP  CAN   C  CH3   0  -0.632   -4.8662  -21.6937  12.4160
 YPP  CAP   C  C     0   0.585   -7.7112  -16.3988  12.7534
 YPP  OAQ   O  O     0  -0.462   -8.5265  -16.6386  13.6239
 YPP  CAR   C  CH1   0  -0.283   -8.1192  -15.7642  11.4206
 YPP  CAS   C  CR6   0   0.160   -8.1598  -16.8169  10.3303
 YPP  CAT   C  CR16  0  -0.324   -7.1228  -16.9105   9.4106
 YPP  CAU   C  CR16  0  -0.229   -7.1574  -17.8662   8.4033
 YPP  CAV   C  CR16  0  -0.262   -8.2402  -18.7271   8.3016
 YPP  CAW   C  CR16  0  -0.244   -9.2782  -18.6397   9.2215
 YPP  CAX   C  CR16  0  -0.285   -9.2344  -17.6954  10.2367
 YPP  NAY   N  NH1   0  -0.699   -9.3872  -15.1193  11.6270
 YPP  CAZ   C  C     0   0.780   -9.8649  -14.2692  10.7120
 YPP  OBA   O  O     0  -0.487   -9.2615  -13.9540   9.7050
 YPP  NBB   N  NT    0  -0.590  -11.1465  -13.7063  10.9604
 YPP  CBC   C  CH2   0  -0.306  -11.6214  -12.7218   9.9861
 YPP  CBD   C  CH2   0  -0.313  -12.4983  -11.7061  10.6667
 YPP  NBE   N  NT    0  -0.455  -13.6177  -12.3655  11.3114
 YPP  CBF   C  C     0   0.483  -13.4211  -13.5084  11.9734
 YPP  OBG   O  O     0  -0.460  -14.2610  -14.1037  12.6188
 YPP  CBH   C  C     0   0.484  -11.9990  -14.1117  11.9431
 YPP  OBI   O  O     0  -0.436  -11.7362  -14.9272  12.8008
 YPP  CBJ   C  CH2   0  -0.318  -14.8781  -11.6476  11.4317
 YPP  CBK   C  CH3   0  -0.665  -14.8715  -10.6462  12.5764
 YPP  OXT   O  OH1   0  -0.574   -4.9624  -14.9901  14.3041
 YPP  HN    H  HNH1  0   0.406   -5.7945  -16.3896  12.0963
 YPP  HA    H  HCH1  0   0.331   -6.5726  -17.2611  14.8095
 YPP  HB    H  HCH1  0   0.290   -4.7667  -18.9001  14.8092
 YPP  HNAE  H  HNH1  0   0.370   -3.6354  -17.9754  12.6692
 YPP  HAG   H  HCH1  0   0.271   -5.4670  -18.5804  11.0331
 YPP  HAM   H  HCH3  0   0.238   -7.4764  -21.5429  11.4090
 YPP  HAMA  H  HCH3  0   0.260   -7.2707  -19.9886  10.5945
 YPP  HAMB  H  HCH3  0   0.241   -6.2909  -21.3807  10.1252
 YPP  HAN   H  HCH3  0   0.246   -5.5086  -22.4439  12.8764
 YPP  HANA  H  HCH3  0   0.232   -4.3927  -22.1621  11.5494
 YPP  HANB  H  HCH3  0   0.248   -4.0896  -21.4306  13.1327
 YPP  HAR   H  HCH1  0   0.307   -7.3679  -15.0149  11.1523
 YPP  HAT   H  HCR6  0   0.259   -6.2910  -16.2166   9.4599
 YPP  HAU   H  HCR6  0   0.256   -6.3450  -17.9254   7.6916
 YPP  HAV   H  HCR6  0   0.258   -8.2737  -19.4675   7.5132
 YPP  HAW   H  HCR6  0   0.258  -10.1227  -19.3131   9.1518
 YPP  HAX   H  HCR6  0   0.250  -10.0509  -17.6361  10.9461
 YPP  HNAY  H  HNH1  0   0.427   -9.9477  -15.3751  12.4309
 YPP  HBC   H  HCH2  0   0.290  -10.7646  -12.2162   9.5541
 YPP  HBCA  H  HCH2  0   0.275  -12.1630  -13.2217   9.1806
 YPP  HBD   H  HCH2  0   0.269  -11.9226  -11.1088  11.3801
 YPP  HBDA  H  HCH2  0   0.280  -12.8883  -11.0278   9.9096
 YPP  HBJ   H  HCH2  0   0.255  -15.0521  -11.1387  10.4828
 YPP  HBJA  H  HCH2  0   0.265  -15.6803  -12.3716  11.5578
 YPP  HBK   H  HCH3  0   0.242  -15.8176  -10.1059  12.6013
 YPP  HBKA  H  HCH3  0   0.236  -14.7442  -11.1467  13.5361
 YPP  HBKB  H  HCH3  0   0.234  -14.0724   -9.9135  12.4618
 YPP  HAL   H  HOH1  0   0.484   -3.4480  -20.2341   8.8329
 YPP  HXT   H  HOH1  0   0.490   -4.2926  -14.4234  14.7178

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
 YPP  C    O     double    1.204  0.020  1.204
 YPP  C    CA    single    1.526  0.020  1.526
 YPP  C    OXT   single    1.320  0.020  1.320
 YPP  N    CA    single    1.434  0.020  1.434
 YPP  N    CAP   single    1.343  0.020  1.343
 YPP  CA   CB    single    1.539  0.020  1.539
 YPP  CB   NAE   single    1.443  0.020  1.443
 YPP  CB   SAI   single    1.822  0.020  1.822
 YPP  NAE  CAG   single    1.440  0.020  1.440
 YPP  CAG  CAH   single    1.545  0.020  1.545
 YPP  CAG  CAJ   single    1.516  0.020  1.516
 YPP  CAH  SAI   single    1.837  0.020  1.837
 YPP  CAH  CAM   single    1.520  0.020  1.520
 YPP  CAH  CAN   single    1.524  0.020  1.524
 YPP  CAJ  OAK   double    1.203  0.020  1.203
 YPP  CAJ  OAL   single    1.325  0.020  1.325
 YPP  CAP  OAQ   double    1.217  0.020  1.217
 YPP  CAP  CAR   single    1.532  0.020  1.532
 YPP  CAR  CAS   single    1.516  0.020  1.516
 YPP  CAR  NAY   single    1.437  0.020  1.437
 YPP  CAS  CAT   aromatic  1.389  0.020  1.389
 YPP  CAS  CAX   aromatic  1.391  0.020  1.391
 YPP  CAT  CAU   aromatic  1.389  0.020  1.389
 YPP  CAU  CAV   aromatic  1.387  0.020  1.387
 YPP  CAV  CAW   aromatic  1.390  0.020  1.390
 YPP  CAW  CAX   aromatic  1.387  0.020  1.387
 YPP  NAY  CAZ   single    1.337  0.020  1.337
 YPP  CAZ  OBA   double    1.215  0.020  1.215
 YPP  CAZ  NBB   single    1.422  0.020  1.422
 YPP  NBB  CBC   single    1.464  0.020  1.464
 YPP  NBB  CBH   single    1.363  0.020  1.363
 YPP  CBC  CBD   single    1.505  0.020  1.505
 YPP  CBD  NBE   single    1.450  0.020  1.450
 YPP  NBE  CBF   single    1.335  0.020  1.335
 YPP  NBE  CBJ   single    1.455  0.020  1.455
 YPP  CBF  OBG   double    1.215  0.020  1.215
 YPP  CBF  CBH   single    1.545  0.020  1.545
 YPP  CBH  OBI   double    1.212  0.020  1.212
 YPP  CBJ  CBK   single    1.521  0.020  1.521
 YPP  N    HN    single    0.860  0.020  1.020
 YPP  CA   HA    single    0.970  0.020  1.090
 YPP  CB   HB    single    0.970  0.020  1.090
 YPP  NAE  HNAE  single    0.890  0.020  1.040
 YPP  CAG  HAG   single    0.970  0.020  1.090
 YPP  CAM  HAM   single    0.970  0.020  1.090
 YPP  CAM  HAMA  single    0.970  0.020  1.090
 YPP  CAM  HAMB  single    0.970  0.020  1.090
 YPP  CAN  HAN   single    0.970  0.020  1.090
 YPP  CAN  HANA  single    0.970  0.020  1.090
 YPP  CAN  HANB  single    0.970  0.020  1.090
 YPP  CAR  HAR   single    0.970  0.020  1.090
 YPP  CAT  HAT   single    0.930  0.020  1.080
 YPP  CAU  HAU   single    0.930  0.020  1.080
 YPP  CAV  HAV   single    0.930  0.020  1.080
 YPP  CAW  HAW   single    0.930  0.020  1.080
 YPP  CAX  HAX   single    0.930  0.020  1.080
 YPP  NAY  HNAY  single    0.860  0.020  1.020
 YPP  CBC  HBC   single    0.970  0.020  1.090
 YPP  CBC  HBCA  single    0.970  0.020  1.090
 YPP  CBD  HBD   single    0.970  0.020  1.090
 YPP  CBD  HBDA  single    0.970  0.020  1.090
 YPP  CBJ  HBJ   single    0.970  0.020  1.090
 YPP  CBJ  HBJA  single    0.970  0.020  1.090
 YPP  CBK  HBK   single    0.970  0.020  1.090
 YPP  CBK  HBKA  single    0.970  0.020  1.090
 YPP  CBK  HBKB  single    0.970  0.020  1.090
 YPP  OAL  HAL   single    0.850  0.020  0.980
 YPP  OXT  HXT   single    0.850  0.020  0.980

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
 YPP  OXT   C    CA    112.67  3.000
 YPP  OXT   C    O     124.15  3.000
 YPP  CA    C    O     123.15  3.000
 YPP  HN    N    CAP   118.36  3.000
 YPP  HN    N    CA    118.14  3.000
 YPP  CAP   N    CA    123.29  3.000
 YPP  HA    CA   CB    107.29  3.000
 YPP  HA    CA   N     107.53  3.000
 YPP  CB    CA   N     113.86  3.000
 YPP  HA    CA   C     104.96  3.000
 YPP  CB    CA   C     110.77  3.000
 YPP  N     CA   C     111.86  3.000
 YPP  HB    CB   SAI   108.87  3.000
 YPP  HB    CB   NAE   109.99  3.000
 YPP  SAI   CB   NAE   105.03  3.000
 YPP  HB    CB   CA    107.11  3.000
 YPP  SAI   CB   CA    109.56  3.000
 YPP  NAE   CB   CA    116.12  3.000
 YPP  HNAE  NAE  CAG   114.58  3.000
 YPP  HNAE  NAE  CB    114.22  3.000
 YPP  CAG   NAE  CB    113.82  3.000
 YPP  HAG   CAG  CAJ   107.53  3.000
 YPP  HAG   CAG  CAH   107.13  3.000
 YPP  CAJ   CAG  CAH   112.46  3.000
 YPP  HAG   CAG  NAE   114.68  3.000
 YPP  CAJ   CAG  NAE   109.70  3.000
 YPP  CAH   CAG  NAE   105.42  3.000
 YPP  CAN   CAH  CAM   111.14  3.000
 YPP  CAN   CAH  SAI   110.18  3.000
 YPP  CAM   CAH  SAI   107.89  3.000
 YPP  CAN   CAH  CAG   112.64  3.000
 YPP  CAM   CAH  CAG   113.62  3.000
 YPP  SAI   CAH  CAG   100.77  3.000
 YPP  CAH   SAI  CB     94.24  3.000
 YPP  OAL   CAJ  OAK   123.79  3.000
 YPP  OAL   CAJ  CAG   111.27  3.000
 YPP  OAK   CAJ  CAG   124.94  3.000
 YPP  HAL   OAL  CAJ   110.10  3.000
 YPP  HAMB  CAM  HAMA  108.34  3.000
 YPP  HAMB  CAM  HAM   107.20  3.000
 YPP  HAMA  CAM  HAM   108.33  3.000
 YPP  HAMB  CAM  CAH   110.85  3.000
 YPP  HAMA  CAM  CAH   111.53  3.000
 YPP  HAM   CAM  CAH   110.44  3.000
 YPP  HANB  CAN  HANA  108.44  3.000
 YPP  HANB  CAN  HAN   107.99  3.000
 YPP  HANA  CAN  HAN   107.17  3.000
 YPP  HANB  CAN  CAH   111.98  3.000
 YPP  HANA  CAN  CAH   110.99  3.000
 YPP  HAN   CAN  CAH   110.11  3.000
 YPP  CAR   CAP  OAQ   121.73  3.000
 YPP  CAR   CAP  N     114.10  3.000
 YPP  OAQ   CAP  N     124.17  3.000
 YPP  HAR   CAR  NAY   109.49  3.000
 YPP  HAR   CAR  CAS   108.51  3.000
 YPP  NAY   CAR  CAS   113.02  3.000
 YPP  HAR   CAR  CAP   108.31  3.000
 YPP  NAY   CAR  CAP   107.21  3.000
 YPP  CAS   CAR  CAP   110.20  3.000
 YPP  CAX   CAS  CAT   119.31  3.000
 YPP  CAX   CAS  CAR   120.50  3.000
 YPP  CAT   CAS  CAR   120.18  3.000
 YPP  HAT   CAT  CAU   119.50  3.000
 YPP  HAT   CAT  CAS   119.97  3.000
 YPP  CAU   CAT  CAS   120.52  3.000
 YPP  HAU   CAU  CAV   120.27  3.000
 YPP  HAU   CAU  CAT   119.75  3.000
 YPP  CAV   CAU  CAT   119.98  3.000
 YPP  HAV   CAV  CAW   120.15  3.000
 YPP  HAV   CAV  CAU   120.15  3.000
 YPP  CAW   CAV  CAU   119.70  3.000
 YPP  HAW   CAW  CAX   119.69  3.000
 YPP  HAW   CAW  CAV   120.06  3.000
 YPP  CAX   CAW  CAV   120.25  3.000
 YPP  HAX   CAX  CAW   119.52  3.000
 YPP  HAX   CAX  CAS   120.24  3.000
 YPP  CAW   CAX  CAS   120.23  3.000
 YPP  HNAY  NAY  CAZ   120.40  3.000
 YPP  HNAY  NAY  CAR   119.27  3.000
 YPP  CAZ   NAY  CAR   120.13  3.000
 YPP  NBB   CAZ  OBA   119.31  3.000
 YPP  NBB   CAZ  NAY   117.01  3.000
 YPP  OBA   CAZ  NAY   123.67  3.000
 YPP  CBH   NBB  CBC   118.49  3.000
 YPP  CBH   NBB  CAZ   124.90  3.000
 YPP  CBC   NBB  CAZ   116.25  3.000
 YPP  HBCA  CBC  HBC   108.15  3.000
 YPP  HBCA  CBC  CBD   110.71  3.000
 YPP  HBC   CBC  CBD   109.02  3.000
 YPP  HBCA  CBC  NBB   110.12  3.000
 YPP  HBC   CBC  NBB   108.80  3.000
 YPP  CBD   CBC  NBB   109.99  3.000
 YPP  HBDA  CBD  HBD   107.57  3.000
 YPP  HBDA  CBD  NBE   108.41  3.000
 YPP  HBD   CBD  NBE   111.38  3.000
 YPP  HBDA  CBD  CBC   108.34  3.000
 YPP  HBD   CBD  CBC   110.90  3.000
 YPP  NBE   CBD  CBC   110.12  3.000
 YPP  CBJ   NBE  CBF   120.58  3.000
 YPP  CBJ   NBE  CBD   118.74  3.000
 YPP  CBF   NBE  CBD   119.72  3.000
 YPP  CBH   CBF  OBG   117.09  3.000
 YPP  CBH   CBF  NBE   117.39  3.000
 YPP  OBG   CBF  NBE   125.51  3.000
 YPP  OBI   CBH  CBF   116.64  3.000
 YPP  OBI   CBH  NBB   125.08  3.000
 YPP  CBF   CBH  NBB   118.28  3.000
 YPP  HBJA  CBJ  HBJ   107.08  3.000
 YPP  HBJA  CBJ  CBK   110.74  3.000
 YPP  HBJ   CBJ  CBK   110.39  3.000
 YPP  HBJA  CBJ  NBE   108.65  3.000
 YPP  HBJ   CBJ  NBE   107.24  3.000
 YPP  CBK   CBJ  NBE   112.53  3.000
 YPP  HBKB  CBK  HBKA  108.40  3.000
 YPP  HBKB  CBK  HBK   107.79  3.000
 YPP  HBKA  CBK  HBK   108.00  3.000
 YPP  HBKB  CBK  CBJ   111.50  3.000
 YPP  HBKA  CBK  CBJ   111.16  3.000
 YPP  HBK   CBK  CBJ   109.87  3.000
 YPP  HXT   OXT  C     109.96  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
 YPP  CONST_01  CAV   CAU  CAT  CAS     0.00   0.0  0
 YPP  CONST_02  CAV   CAW  CAX  CAS     0.00   0.0  0
 YPP  CONST_03  CAW   CAX  CAS  CAT     0.00   0.0  0
 YPP  CONST_04  CAW   CAV  CAU  CAT     0.00   0.0  0
 YPP  CONST_05  CAX   CAS  CAT  CAU     0.00   0.0  0
 YPP  CONST_06  CAX   CAW  CAV  CAU     0.00   0.0  0
 YPP  CONST_07  CBH   CBF  NBE  CBD     0.00   0.0  0
 YPP  CONST_08  CAU   CAT  CAS  CAR   180.00   0.0  0
 YPP  CONST_09  CAW   CAX  CAS  CAR   180.00   0.0  0
 YPP  CONST_10  OBG   CBF  NBE  CBD   180.00   0.0  0
 YPP  CONST_11  CBJ   NBE  CBF  CBH   180.00   0.0  0
 YPP  CONST_12  HAU   CAU  CAT  CAS   180.00   0.0  0
 YPP  CONST_13  HAW   CAW  CAX  CAS   180.00   0.0  0
 YPP  CONST_14  HAX   CAX  CAS  CAT   180.00   0.0  0
 YPP  CONST_15  HAV   CAV  CAU  CAT   180.00   0.0  0
 YPP  CONST_16  HAT   CAT  CAU  CAV   180.00   0.0  0
 YPP  CONST_17  CBC   NBB  CAZ  OBA     0.00   0.0  0
 YPP  CONST_18  CBH   NBB  CAZ  OBA   180.00   0.0  0
 YPP  CONST_19  CBC   NBB  CAZ  NAY   180.00   0.0  0
 YPP  CONST_20  CBH   NBB  CAZ  NAY     0.00   0.0  0
 YPP  CONST_21  CBJ   NBE  CBF  OBG     0.00   0.0  0
 YPP  CONST_22  NBB   CAZ  NAY  CAR   180.00   0.0  0
 YPP  CONST_23  HAL   OAL  CAJ  CAG   180.00   0.0  0
 YPP  CONST_24  HNAY  NAY  CAZ  NBB     0.00   0.0  0
 YPP  CONST_25  OAQ   CAP  N    CA      0.00   0.0  0
 YPP  CONST_26  CAR   CAP  N    CA    180.00   0.0  0
 YPP  CONST_27  OBA   CAZ  NAY  CAR     0.00   0.0  0
 YPP  CONST_28  HN    N    CAP  OAQ   180.00   0.0  0
 YPP  CONST_29  HXT   OXT  C    O       0.00   0.0  0
 YPP  Var_01    CAG   CAH  SAI  CB    -27.78  30.0  1
 YPP  Var_02    NBE   CBD  CBC  NBB   -57.91  30.0  1
 YPP  Var_03    NBE   CBF  CBH  NBB   -19.30  30.0  1
 YPP  Var_04    CBF   CBH  NBB  CBC     0.00  30.0  1
 YPP  Var_05    CBF   NBE  CBD  CBC    41.59  30.0  1
 YPP  Var_06    CBH   NBB  CBC  CBD    37.75  30.0  1
 YPP  Var_07    CBK   CBJ  NBE  CBD   -79.16  30.0  3
 YPP  Var_08    HAM   CAM  CAH  CAG  -166.57  30.0  3
 YPP  Var_09    HAN   CAN  CAH  CAG   169.79  30.0  3
 YPP  Var_10    HBK   CBK  CBJ  NBE   177.68  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
 YPP  chir_01  CA   C    N    CB   negativ
 YPP  chir_02  CB   SAI  NAE  CA   negativ
 YPP  chir_03  CAG  NAE  CAH  CAJ  positiv
 YPP  chir_04  CAR  NAY  CAP  CAS  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
 YPP  plan-1  C     0.020
 YPP  plan-1  O     0.020
 YPP  plan-1  CA    0.020
 YPP  plan-1  OXT   0.020
 YPP  plan-1  HXT   0.020
 YPP  plan-2  CAG   0.020
 YPP  plan-2  CAJ   0.020
 YPP  plan-2  OAK   0.020
 YPP  plan-2  OAL   0.020
 YPP  plan-2  HAL   0.020
 YPP  plan-3  CAR   0.020
 YPP  plan-3  CAS   0.020
 YPP  plan-3  CAT   0.020
 YPP  plan-3  CAU   0.020
 YPP  plan-3  CAV   0.020
 YPP  plan-3  CAW   0.020
 YPP  plan-3  CAX   0.020
 YPP  plan-3  HAT   0.020
 YPP  plan-3  HAU   0.020
 YPP  plan-3  HAV   0.020
 YPP  plan-3  HAW   0.020
 YPP  plan-3  HAX   0.020
 YPP  plan-4  CAR   0.020
 YPP  plan-4  NAY   0.020
 YPP  plan-4  CAZ   0.020
 YPP  plan-4  OBA   0.020
 YPP  plan-4  NBB   0.020
 YPP  plan-4  CBC   0.020
 YPP  plan-4  CBH   0.020
 YPP  plan-4  HNAY  0.020
 YPP  plan-5  N     0.020
 YPP  plan-5  CA    0.020
 YPP  plan-5  CAP   0.020
 YPP  plan-5  OAQ   0.020
 YPP  plan-5  CAR   0.020
 YPP  plan-5  HN    0.020
 YPP  plan-6  NBB   0.020
 YPP  plan-6  CBF   0.020
 YPP  plan-6  CBH   0.020
 YPP  plan-6  OBI   0.020
 YPP  plan-7  CBD   0.020
 YPP  plan-7  NBE   0.020
 YPP  plan-7  CBF   0.020
 YPP  plan-7  OBG   0.020
 YPP  plan-7  CBH   0.020
 YPP  plan-7  CBJ   0.020

