# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 06:26:47 2021
#   Inital geometry file: a 169 line input string
#   Ligand name: N-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-L-isoleucyl-L-aspartamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](NC(=O)[C@H]1[C@@H]([C@@H]1c2ccc(O[P](O)(O)=O)cc2)C(=O)NC)C(=O)N[C@@H](CC(N)=O)C(N)=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
 AYI  AYI  N-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-L-isoleucyl-L-aspartamide  peptide  69  37  .  2022-03-11  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AYI
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
 AYI  CAB   C  CH3   0  -0.516   5.9410  -19.4876  14.4248
 AYI  OAH   O  O     0  -0.492   3.5973  -18.0118  14.1614
 AYI  OAJ   O  O     0  -0.497  -0.2952  -20.9864  12.7609
 AYI  OAK   O  O     0  -0.692   5.8779  -13.8617  10.4485
 AYI  OAL   O  OH1   0  -0.723   4.5812  -12.2595   8.8474
 AYI  OAM   O  OH1   0  -0.728   3.5816  -12.7825  11.0739
 AYI  CAN   C  CR16  0  -0.307   1.8919  -15.6956  10.3820
 AYI  CAO   C  CR16  0  -0.301   4.1009  -16.6461  10.2039
 AYI  CAP   C  CR16  0  -0.301   1.4574  -16.8452  11.0234
 AYI  CAQ   C  CR16  0  -0.295   3.6513  -17.7876  10.8515
 AYI  NAT   N  NH1   0  -0.639   4.6981  -19.9514  13.8550
 AYI  OAW   O  O2    0  -0.617   3.6154  -14.4785   9.2868
 AYI  CAZ   C  C     0   0.596   3.6177  -19.1662  13.7577
 AYI  CBB   C  C     0   0.638  -0.1247  -19.9260  13.3519
 AYI  CBC   C  CR6   0   0.346   3.2134  -15.6061   9.9750
 AYI  CBD   C  CR6   0   0.109   2.3313  -17.8986  11.2747
 AYI  CBH   C  CH1   0  -0.386   2.4446  -19.8102  13.0886
 AYI  CBI   C  CH1   0  -0.425   1.1151  -19.1194  13.2185
 AYI  CBJ   C  CH1   0  -0.253   1.8197  -19.1485  11.8970
 AYI  PBK   P  P     0   1.435   4.5675  -13.3781   9.9770
 AYI  CAA   C  CH3   0  -0.678  -2.4823  -20.4310  17.2579
 AYI  OAI   O  O     0  -0.477  -3.7923  -20.9626  12.5357
 AYI  CAR   C  CH2   0  -0.428  -2.6449  -19.0692  16.5960
 AYI  CAC   C  CH3   0  -0.668  -4.7098  -19.5428  15.2173
 AYI  NAV   N  NH1   0  -0.681  -1.0814  -19.3731  14.1179
 AYI  CBA   C  C     0   0.538  -3.0745  -20.0242  12.8376
 AYI  CBE   C  CH1   0  -0.288  -3.2533  -19.0889  15.1856
 AYI  CBG   C  CH1   0  -0.154  -2.4098  -19.9365  14.2153
 AYI  C     C  C     0   0.548  -2.3333  -18.8911   9.6075
 AYI  N     N  NH1   0  -0.635  -2.8275  -18.9766  12.0312
 AYI  CA    C  CH1   0  -0.235  -3.3869  -18.7960  10.7164
 AYI  CB    C  CH2   0  -0.568  -4.1570  -17.4857  10.6047
 AYI  CG    C  C     0   0.549  -3.2496  -16.2766  10.6929
 AYI  NAE   N  NH2   0  -0.821  -1.2952  -19.6995   9.8457
 AYI  OD1   O  O     0  -0.494  -2.1587  -16.3294  11.2534
 AYI  ND2   N  NH2   0  -0.801  -3.7346  -15.1544  10.1542
 AYI  HAB   H  HCH3  0   0.252   6.6618  -20.2983  14.3812
 AYI  HABA  H  HCH3  0   0.239   6.3438  -18.6389  13.8712
 AYI  HOAL  H  HOH1  0   0.506   5.3710  -12.2669   8.2901
 AYI  HOAM  H  HOH1  0   0.505   4.0244  -12.3026  11.7872
 AYI  HAN   H  HCR6  0   0.272   1.2050  -14.8817  10.1896
 AYI  HAO   H  HCR6  0   0.276   5.1279  -16.5757   9.8715
 AYI  HAP   H  HCR6  0   0.266   0.4203  -16.9201  11.3257
 AYI  HAQ   H  HCR6  0   0.254   4.3458  -18.6014  11.0214
 AYI  HBH   H  HCH1  0   0.295   2.4363  -20.8947  13.0738
 AYI  HBI   H  HCH1  0   0.297   1.1390  -18.1764  13.7535
 AYI  HBJ   H  HCH1  0   0.296   1.4095  -19.8598  11.1861
 AYI  H31   H  HCH3  0   0.239   5.8201  -19.1906  15.4668
 AYI  H32   H  HNH1  0   0.407   4.6578  -20.8897  13.4947
 AYI  HAC   H  HCH3  0   0.240  -5.2240  -19.3374  14.2792
 AYI  HAA   H  HCH3  0   0.238  -2.1456  -20.3109  18.2878
 AYI  HAAA  H  HCH3  0   0.227  -3.4186  -20.9898  17.2865
 AYI  HAAB  H  HCH3  0   0.224  -1.7406  -21.0508  16.7515
 AYI  HACA  H  HCH3  0   0.230  -4.8068  -20.6096  15.4204
 AYI  HACB  H  HCH3  0   0.238  -5.2437  -19.0038  16.0005
 AYI  HAR   H  HCH2  0   0.238  -3.2914  -18.4414  17.2143
 AYI  HARA  H  HCH2  0   0.230  -1.6769  -18.5612  16.5839
 AYI  HNAV  H  HNH1  0   0.414  -0.8837  -18.5023  14.5864
 AYI  HBE   H  HCH1  0   0.245  -3.2392  -18.0557  14.8168
 AYI  HBG   H  HCH1  0   0.281  -2.3550  -20.9626  14.5879
 AYI  HN    H  HNH1  0   0.396  -2.2401  -18.2225  12.3553
 AYI  HA    H  HCH1  0   0.314  -4.0903  -19.6155  10.5451
 AYI  HB    H  HCH2  0   0.280  -4.7370  -17.4688   9.6823
 AYI  HBA   H  HCH2  0   0.296  -4.8809  -17.4321  11.4228
 AYI  HNAE  H  HNH2  0   0.402  -0.6023  -19.8427   9.1291
 AYI  HNAA  H  HNH2  0   0.416  -1.1769  -20.2019  10.7100
 AYI  HND2  H  HNH2  0   0.402  -3.2212  -14.2904  10.2210
 AYI  HNDA  H  HNH2  0   0.410  -4.6219  -15.1314   9.6822
 AYI  O     O  O     0  -0.488  -2.4907  -18.2880   8.5568

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
 AYI  C    NAE   single    1.337  0.020  1.337
 AYI  C    CA    single    1.525  0.021  1.525
 AYI  N    CBA   single    1.345  0.020  1.345
 AYI  N    HN    single    0.860  0.020  1.020
 AYI  O    C     double    1.231  0.020  1.231
 AYI  CA   N     single    1.458  0.019  1.458
 AYI  CA   HA    single    0.970  0.020  0.970
 AYI  CB   CA    single    1.521  0.033  1.521
 AYI  CB   HB    single    0.970  0.020  1.090
 AYI  CB   HBA   single    0.970  0.020  1.090
 AYI  CG   CB    single    1.514  0.020  1.514
 AYI  CG   OD1   double    1.228  0.020  1.228
 AYI  CAA  HAA   single    0.970  0.020  1.090
 AYI  CAA  HAAA  single    0.970  0.020  1.090
 AYI  CAA  HAAB  single    0.970  0.020  1.090
 AYI  CAB  HAB   single    0.970  0.020  1.090
 AYI  CAB  HABA  single    0.970  0.020  1.090
 AYI  CAC  HAC   single    0.970  0.020  1.090
 AYI  CAC  HACA  single    0.970  0.020  1.090
 AYI  CAC  HACB  single    0.970  0.020  1.090
 AYI  NAE  HNAE  single    0.860  0.020  1.020
 AYI  NAE  HNAA  single    0.860  0.020  1.020
 AYI  OAI  CBA   double    1.219  0.020  1.219
 AYI  OAJ  CBB   double    1.226  0.020  1.226
 AYI  OAK  PBK   double    1.474  0.020  1.474
 AYI  OAL  PBK   single    1.590  0.020  1.590
 AYI  OAL  HOAL  single    0.850  0.020  0.980
 AYI  OAM  HOAM  single    0.850  0.020  0.980
 AYI  CAN  CAP   aromatic  1.386  0.020  1.386
 AYI  CAN  HAN   single    0.930  0.020  1.080
 AYI  CAO  CAQ   aromatic  1.387  0.020  1.387
 AYI  CAO  CBC   aromatic  1.386  0.020  1.386
 AYI  CAO  HAO   single    0.930  0.020  1.080
 AYI  CAP  HAP   single    0.930  0.020  1.080
 AYI  CAQ  CBD   aromatic  1.391  0.020  1.391
 AYI  CAQ  HAQ   single    0.930  0.020  1.080
 AYI  CAR  CAA   single    1.523  0.020  1.523
 AYI  CAR  HAR   single    0.970  0.020  1.090
 AYI  CAR  HARA  single    0.970  0.020  1.090
 AYI  NAT  CAB   single    1.444  0.020  1.444
 AYI  NAT  CAZ   single    1.339  0.020  1.339
 AYI  NAV  CBG   single    1.446  0.020  1.446
 AYI  NAV  HNAV  single    0.860  0.020  1.020
 AYI  OAW  CBC   single    1.381  0.020  1.381
 AYI  OAW  PBK   single    1.611  0.020  1.611
 AYI  CAZ  OAH   double    1.223  0.020  1.223
 AYI  CBA  CBG   single    1.532  0.020  1.532
 AYI  CBB  NAV   single    1.344  0.020  1.344
 AYI  CBC  CAN   aromatic  1.386  0.020  1.386
 AYI  CBD  CAP   aromatic  1.392  0.020  1.392
 AYI  CBD  CBJ   single    1.487  0.020  1.487
 AYI  CBE  CAC   single    1.526  0.020  1.526
 AYI  CBE  CAR   single    1.536  0.020  1.536
 AYI  CBE  HBE   single    0.970  0.020  1.090
 AYI  CBG  CBE   single    1.540  0.020  1.540
 AYI  CBG  HBG   single    0.970  0.020  1.090
 AYI  CBH  CAZ   single    1.496  0.020  1.496
 AYI  CBH  CBI   single    1.504  0.020  1.504
 AYI  CBH  HBH   single    0.970  0.020  1.090
 AYI  CBI  CBB   single    1.485  0.020  1.485
 AYI  CBI  HBI   single    0.970  0.020  1.090
 AYI  CBJ  CBH   single    1.499  0.020  1.499
 AYI  CBJ  CBI   single    1.498  0.020  1.498
 AYI  CBJ  HBJ   single    0.970  0.020  1.090
 AYI  PBK  OAM   single    1.591  0.020  1.591
 AYI  ND2  CG    single    1.336  0.020  1.336
 AYI  ND2  HND2  single    0.860  0.020  1.020
 AYI  ND2  HNDA  single    0.860  0.020  1.020
 AYI  CAB  H31   single    0.970  0.020  1.090
 AYI  NAT  H32   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
 AYI  H31   CAB  HABA  108.32  3.000
 AYI  H31   CAB  HAB   108.38  3.000
 AYI  HABA  CAB  HAB   108.39  3.000
 AYI  H31   CAB  NAT   111.67  3.000
 AYI  HABA  CAB  NAT   111.57  3.000
 AYI  HAB   CAB  NAT   108.41  3.000
 AYI  HOAL  OAL  PBK   114.29  3.000
 AYI  HOAM  OAM  PBK   114.25  3.000
 AYI  HAN   CAN  CBC   120.30  3.000
 AYI  CBC   CAN  CAP   119.24  3.000
 AYI  HAN   CAN  CAP   120.46  3.000
 AYI  HAO   CAO  CBC   120.55  3.000
 AYI  HAO   CAO  CAQ   120.31  3.000
 AYI  CBC   CAO  CAQ   119.14  3.000
 AYI  HAP   CAP  CBD   119.91  3.000
 AYI  CBD   CAP  CAN   120.96  3.000
 AYI  HAP   CAP  CAN   119.12  3.000
 AYI  HAQ   CAQ  CBD   120.06  3.000
 AYI  HAQ   CAQ  CAO   118.92  3.000
 AYI  CBD   CAQ  CAO   121.02  3.000
 AYI  H32   NAT  CAZ   119.25  3.000
 AYI  H32   NAT  CAB   118.39  3.000
 AYI  CAZ   NAT  CAB   122.34  3.000
 AYI  PBK   OAW  CBC   121.09  3.000
 AYI  CBH   CAZ  NAT   114.38  3.000
 AYI  CBH   CAZ  OAH   122.74  3.000
 AYI  NAT   CAZ  OAH   122.88  3.000
 AYI  NAV   CBB  CBI   114.95  3.000
 AYI  CBI   CBB  OAJ   122.86  3.000
 AYI  NAV   CBB  OAJ   122.10  3.000
 AYI  OAW   CBC  CAO   120.57  3.000
 AYI  OAW   CBC  CAN   118.48  3.000
 AYI  CAO   CBC  CAN   120.91  3.000
 AYI  CBJ   CBD  CAQ   121.40  3.000
 AYI  CBJ   CBD  CAP   119.72  3.000
 AYI  CAQ   CBD  CAP   118.73  3.000
 AYI  HBH   CBH  CBJ   115.29  3.000
 AYI  CBJ   CBH  CBI    59.83  3.000
 AYI  HBH   CBH  CBI   116.98  3.000
 AYI  CBJ   CBH  CAZ   119.49  3.000
 AYI  HBH   CBH  CAZ   116.26  3.000
 AYI  CBI   CBH  CAZ   117.18  3.000
 AYI  HBI   CBI  CBJ   116.22  3.000
 AYI  CBJ   CBI  CBH    59.94  3.000
 AYI  HBI   CBI  CBH   115.00  3.000
 AYI  CBJ   CBI  CBB   117.48  3.000
 AYI  HBI   CBI  CBB   116.51  3.000
 AYI  CBH   CBI  CBB   119.76  3.000
 AYI  HBJ   CBJ  CBI   114.36  3.000
 AYI  HBJ   CBJ  CBH   112.87  3.000
 AYI  CBI   CBJ  CBH    60.23  3.000
 AYI  HBJ   CBJ  CBD   113.99  3.000
 AYI  CBI   CBJ  CBD   120.98  3.000
 AYI  CBH   CBJ  CBD   124.06  3.000
 AYI  OAW   PBK  OAM   100.66  3.000
 AYI  OAM   PBK  OAL   103.41  3.000
 AYI  OAW   PBK  OAL   100.44  3.000
 AYI  OAM   PBK  OAK   116.95  3.000
 AYI  OAW   PBK  OAK   116.00  3.000
 AYI  OAL   PBK  OAK   116.77  3.000
 AYI  HAAB  CAA  HAAA  107.74  3.000
 AYI  HAAB  CAA  HAA   106.93  3.000
 AYI  HAAA  CAA  HAA   107.26  3.000
 AYI  HAAB  CAA  CAR   112.26  3.000
 AYI  HAAA  CAA  CAR   112.20  3.000
 AYI  HAA   CAA  CAR   110.18  3.000
 AYI  HARA  CAR  HAR   105.25  3.000
 AYI  HARA  CAR  CBE   110.28  3.000
 AYI  HAR   CAR  CBE   107.01  3.000
 AYI  CBE   CAR  CAA   115.46  3.000
 AYI  HARA  CAR  CAA   109.01  3.000
 AYI  HAR   CAR  CAA   109.32  3.000
 AYI  HACB  CAC  HACA  107.84  3.000
 AYI  HACB  CAC  HAC   107.11  3.000
 AYI  HACA  CAC  HAC   107.64  3.000
 AYI  HACB  CAC  CBE   109.58  3.000
 AYI  HACA  CAC  CBE   112.32  3.000
 AYI  HAC   CAC  CBE   112.12  3.000
 AYI  HNAV  NAV  CBG   119.02  3.000
 AYI  HNAV  NAV  CBB   118.71  3.000
 AYI  CBG   NAV  CBB   122.12  3.000
 AYI  N     CBA  CBG   114.51  3.000
 AYI  CBG   CBA  OAI   121.47  3.000
 AYI  N     CBA  OAI   123.99  3.000
 AYI  HBE   CBE  CBG   107.42  3.000
 AYI  CBG   CBE  CAC   111.85  3.000
 AYI  HBE   CBE  CAC   107.42  3.000
 AYI  CBG   CBE  CAR   111.63  3.000
 AYI  HBE   CBE  CAR   106.94  3.000
 AYI  CAC   CBE  CAR   111.27  3.000
 AYI  HBG   CBG  CBE   109.23  3.000
 AYI  HBG   CBG  CBA   105.93  3.000
 AYI  CBE   CBG  CBA   111.13  3.000
 AYI  HBG   CBG  NAV   110.04  3.000
 AYI  CBE   CBG  NAV   109.34  3.000
 AYI  CBA   CBG  NAV   111.12  3.000
 AYI  NAE   C    CA    116.26  3.000
 AYI  CA    C    O     120.80  1.700
 AYI  NAE   C    O     123.48  3.000
 AYI  HN    N    CA    115.18  3.000
 AYI  CA    N    CBA   125.01  3.000
 AYI  HN    N    CBA   119.76  3.000
 AYI  HA    CA   CB    109.00  3.000
 AYI  CB    CA   N     110.40  1.500
 AYI  HA    CA   N     110.00  3.000
 AYI  CB    CA   C     110.50  1.500
 AYI  HA    CA   C     110.00  3.000
 AYI  N     CA   C     111.00  2.800
 AYI  HBA   CB   HB    106.27  3.000
 AYI  HBA   CB   CG    108.29  3.000
 AYI  HB    CB   CG    110.85  3.000
 AYI  CG    CB   CA    112.30  3.000
 AYI  HBA   CB   CA    108.77  3.000
 AYI  HB    CB   CA    110.14  3.000
 AYI  ND2   CG   OD1   122.88  3.000
 AYI  ND2   CG   CB    115.45  3.000
 AYI  OD1   CG   CB    121.65  3.000
 AYI  HNAA  NAE  HNAE  117.33  3.000
 AYI  HNAA  NAE  C     123.09  3.000
 AYI  HNAE  NAE  C     119.57  3.000
 AYI  HNDA  ND2  HND2  117.48  3.000
 AYI  HNDA  ND2  CG    121.93  3.000
 AYI  HND2  ND2  CG    120.58  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
 AYI  CONST_01  CAQ   CBD  CAP  CAN     0.00   0.0  0
 AYI  CONST_02  CAQ   CAO  CBC  CAN     0.00   0.0  0
 AYI  CONST_03  CAP   CBD  CAQ  CAO     0.00   0.0  0
 AYI  CONST_04  CAP   CAN  CBC  CAO     0.00   0.0  0
 AYI  CONST_05  CBD   CAQ  CAO  CBC     0.00   0.0  0
 AYI  CONST_06  CBD   CAP  CAN  CBC     0.00   0.0  0
 AYI  CONST_07  CBJ   CBD  CAP  CAN   180.00   0.0  0
 AYI  CONST_08  CBJ   CBD  CAQ  CAO   180.00   0.0  0
 AYI  CONST_09  OAW   CBC  CAN  CAP   180.00   0.0  0
 AYI  CONST_10  OAW   CBC  CAO  CAQ   180.00   0.0  0
 AYI  CONST_11  HAO   CAO  CBC  CAN   180.00   0.0  0
 AYI  CONST_12  HAN   CAN  CBC  CAO   180.00   0.0  0
 AYI  CONST_13  HAQ   CAQ  CBD  CAP   180.00   0.0  0
 AYI  CONST_14  HAP   CAP  CBD  CAQ   180.00   0.0  0
 AYI  CONST_15  CBH   CAZ  NAT  CAB   180.00   0.0  0
 AYI  CONST_16  CBG   NAV  CBB  CBI   180.00   0.0  0
 AYI  CONST_17  H32   NAT  CAZ  CBH     0.00   0.0  0
 AYI  CONST_18  HNAV  NAV  CBB  CBI     0.00   0.0  0
 AYI  CONST_19  OAH   CAZ  NAT  CAB     0.00   0.0  0
 AYI  CONST_20  CBG   NAV  CBB  OAJ     0.00   0.0  0
 AYI  CONST_21  CA    N    CBA  OAI     0.00   0.0  0
 AYI  CONST_22  CA    N    CBA  CBG   180.00   0.0  0
 AYI  CONST_23  HN    N    CBA  OAI   180.00   0.0  0
 AYI  CONST_24  HNAE  NAE  C    O       0.00   0.0  0
 AYI  CONST_25  HNAA  NAE  C    O     180.00   0.0  0
 AYI  CONST_26  HND2  ND2  CG   CB    180.00   0.0  0
 AYI  CONST_27  HNDA  ND2  CG   CB      0.00   0.0  0
 AYI  Var_01    CBH   CBJ  CBD  CAP  -129.91  30.0  2
 AYI  Var_02    CBI   CBH  CBJ  CBD   109.21  30.0  1
 AYI  Var_03    CBJ   CBI  CBH  CAZ   109.97  30.0  1
 AYI  Var_04    OD1   CG   CB   CA    -24.16  30.0  1
 AYI  Var_05    HAB   CAB  NAT  CAZ  -179.38  30.0  3
 AYI  Var_06    HAA   CAA  CAR  CBE  -173.98  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
 AYI  chir_04  CBE  CAC  CAR  CBG  negativ
 AYI  chir_05  CBG  NAV  CBE  CBA  negativ
 AYI  chir_06  CA   N    C    CB   positiv
 AYI  chir_07  CBH  CAZ  CBI  CBJ  both
 AYI  chir_08  CBI  CBH  CBB  CBJ  both
 AYI  chir_09  CBJ  CBI  CBH  CBD  both

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
 AYI  plan-1  CAN   0.020
 AYI  plan-1  CAO   0.020
 AYI  plan-1  CAP   0.020
 AYI  plan-1  CAQ   0.020
 AYI  plan-1  OAW   0.020
 AYI  plan-1  CBC   0.020
 AYI  plan-1  CBD   0.020
 AYI  plan-1  CBJ   0.020
 AYI  plan-1  HAN   0.020
 AYI  plan-1  HAO   0.020
 AYI  plan-1  HAP   0.020
 AYI  plan-1  HAQ   0.020
 AYI  plan-2  OAJ   0.020
 AYI  plan-2  CBB   0.020
 AYI  plan-2  CBI   0.020
 AYI  plan-2  NAV   0.020
 AYI  plan-2  CBG   0.020
 AYI  plan-2  HNAV  0.020
 AYI  plan-3  OAI   0.020
 AYI  plan-3  CBA   0.020
 AYI  plan-3  CBG   0.020
 AYI  plan-3  N     0.020
 AYI  plan-3  CA    0.020
 AYI  plan-3  HN    0.020
 AYI  plan-4  C     0.020
 AYI  plan-4  CA    0.020
 AYI  plan-4  NAE   0.020
 AYI  plan-4  HNAE  0.020
 AYI  plan-4  HNAA  0.020
 AYI  plan-4  O     0.020
 AYI  plan-5  CB    0.020
 AYI  plan-5  CG    0.020
 AYI  plan-5  OD1   0.020
 AYI  plan-5  ND2   0.020
 AYI  plan-5  HND2  0.020
 AYI  plan-5  HNDA  0.020
 AYI  plan-6  CAB   0.020
 AYI  plan-6  OAH   0.020
 AYI  plan-6  NAT   0.020
 AYI  plan-6  CAZ   0.020
 AYI  plan-6  CBH   0.020
 AYI  plan-6  H32   0.020

