# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 03:26:53 2021
#   Inital geometry file: a 168 line input string
#   Ligand name: N~2~-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-L-glutaminyl-L-aspartamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@H]1[C@@H]([C@H]1c2ccc(O[P](O)(O)=O)cc2)C(=O)N[C@@H](CCC(N)=O)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
 AYQ  AYQ  N~2~-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-L-glutaminyl-L-aspartamide  peptide  67  38  .  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_AYQ
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
 AYQ  CAA   C  CH3   0  -0.516  -4.4786  -15.5219  -3.6087
 AYQ  OAI   O  O     0  -0.493  -2.8658  -14.0119  -1.9114
 AYQ  OAJ   O  O     0  -0.492   1.0335  -16.8071  -0.2009
 AYQ  OAM   O  O     0  -0.692  -4.9731  -10.3631   2.3350
 AYQ  OAK   O  OH1   0  -0.723  -6.8770  -10.9170   4.0429
 AYQ  OAL   O  OH1   0  -0.728  -7.0506  -11.8322   1.7443
 AYQ  CAN   C  CR16  0  -0.301  -4.9106  -14.4500   1.7242
 AYQ  CAO   C  CR16  0  -0.300  -3.1153  -13.1456   2.6674
 AYQ  CAP   C  CR16  0  -0.290  -3.9853  -15.1774   0.9909
 AYQ  CAQ   C  CR16  0  -0.308  -2.2021  -13.8832   1.9288
 AYQ  NAU   N  NH1   0  -0.640  -3.4293  -16.0230  -2.7531
 AYQ  CBC   C  C     0   0.600  -2.6975  -15.2217  -1.9686
 AYQ  CBD   C  C     0   0.635   0.7936  -15.6303  -0.4408
 AYQ  CBE   C  CR6   0   0.342  -4.4653  -13.4375   2.5592
 AYQ  CBF   C  CR6   0   0.110  -2.6254  -14.8969   1.0750
 AYQ  CBI   C  CH1   0  -0.385  -1.6703  -15.9334  -1.1462
 AYQ  CBJ   C  CH1   0  -0.428  -0.5864  -15.0912  -0.5291
 AYQ  CBK   C  CH1   0  -0.252  -1.6321  -15.7224   0.3375
 AYQ  PBL   P  P     0   1.436  -5.9727  -11.3383   2.8055
 AYQ  N     N  NH1   0  -0.679   1.7746  -14.7180  -0.5790
 AYQ  CA    C  CH1   0  -0.175   3.1585  -15.0694  -0.3739
 AYQ  C     C  C     0   0.541   3.4513  -15.4729   1.0749
 AYQ  O     O  O     0  -0.480   4.3980  -16.1965   1.3340
 AYQ  CB    C  CH2   0  -0.495   4.0736  -13.9086  -0.7669
 AYQ  CG    C  CH2   0  -0.565   3.9720  -13.5186  -2.2428
 AYQ  CD    C  C     0   0.486   4.2281  -14.6693  -3.1970
 AYQ  OE1   O  O     0  -0.484   3.3970  -15.0358  -4.0143
 AYQ  NE2   N  NH2   0  -0.791   5.4286  -15.2577  -3.0662
 AYQ  NAV   N  NH1   0  -0.639   2.6270  -14.9437   1.9929
 AYQ  CBH   C  CH1   0  -0.234   2.7409  -15.1453   3.4142
 AYQ  CBA   C  C     0   0.546   1.4914  -15.8082   4.0031
 AYQ  OAG   O  O     0  -0.487   1.1805  -15.6092   5.1672
 AYQ  CAT   C  CH2   0  -0.565   3.0578  -13.8531   4.1566
 AYQ  CAZ   C  C     0   0.549   1.9021  -12.8759   4.1222
 AYQ  OAF   O  O     0  -0.494   1.0588  -12.9062   3.2312
 AYQ  NAC   N  NH2   0  -0.801   1.8886  -11.9681   5.1029
 AYQ  NAD   N  NH2   0  -0.815   0.8207  -16.6292   3.1881
 AYQ  HAA   H  HCH3  0   0.252  -4.9728  -16.3678  -4.0770
 AYQ  HAAA  H  HCH3  0   0.240  -5.2209  -14.9611  -3.0412
 AYQ  HOAK  H  HOH1  0   0.506  -6.4192  -10.3834   4.7063
 AYQ  HOAL  H  HOH1  0   0.505  -7.2639  -11.1801   1.0633
 AYQ  HAN   H  HCR6  0   0.274  -5.9664  -14.6763   1.6533
 AYQ  HAO   H  HCR6  0   0.272  -2.7772  -12.3602   3.3306
 AYQ  HAP   H  HCR6  0   0.255  -4.3350  -15.9727   0.3436
 AYQ  HAQ   H  HCR6  0   0.268  -1.1463  -13.6635   2.0277
 AYQ  HBI   H  HCH1  0   0.294  -1.3904  -16.9257  -1.4819
 AYQ  HBJ   H  HCH1  0   0.298  -0.6845  -14.0244  -0.6970
 AYQ  HBK   H  HCH1  0   0.298  -1.2950  -16.6014   0.8793
 AYQ  H28   H  HCH3  0   0.239  -4.0871  -14.8739  -4.3942
 AYQ  H29   H  HNH1  0   0.407  -3.2286  -17.0086  -2.7726
 AYQ  HN    H  HNH1  0   0.417   1.5331  -13.7658  -0.8066
 AYQ  HA    H  HCH1  0   0.287   3.4095  -15.9458  -0.9777
 AYQ  HB    H  HCH2  0   0.270   3.8400  -13.0327  -0.1559
 AYQ  HBA   H  HCH2  0   0.269   5.0981  -14.1881  -0.5163
 AYQ  HG    H  HCH2  0   0.262   2.9885  -13.1088  -2.4705
 AYQ  HGA   H  HCH2  0   0.287   4.6967  -12.7238  -2.4379
 AYQ  HNE2  H  HNH2  0   0.403   5.6938  -16.0163  -3.6730
 AYQ  HNEA  H  HNH2  0   0.407   6.1295  -14.9092  -2.4355
 AYQ  HNAV  H  HNH1  0   0.399   1.9124  -14.2940   1.7012
 AYQ  HBH   H  HCH1  0   0.315   3.5680  -15.8418   3.5785
 AYQ  HAT   H  HCH2  0   0.279   3.3489  -14.0723   5.1835
 AYQ  HATA  H  HCH2  0   0.298   3.9245  -13.3804   3.6859
 AYQ  HNAC  H  HNH2  0   0.402   1.1741  -11.2591   5.1340
 AYQ  HNAA  H  HNH2  0   0.410   2.5700  -11.9717   5.8419
 AYQ  HNAD  H  HNH2  0   0.404   0.0181  -17.1294   3.5343
 AYQ  HNAB  H  HNH2  0   0.411   1.0981  -16.7991   2.2360
 AYQ  OAX   O  O2    0  -0.618  -5.3790  -12.7422   3.3276

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
 AYQ  CAA  HAA   single    0.970  0.020  1.090
 AYQ  CAA  HAAA  single    0.970  0.020  1.090
 AYQ  OAJ  CBD   double    1.225  0.020  1.225
 AYQ  OAM  PBL   double    1.474  0.020  1.474
 AYQ  OAK  PBL   single    1.589  0.020  1.589
 AYQ  OAK  HOAK  single    0.850  0.020  0.980
 AYQ  OAL  HOAL  single    0.850  0.020  0.980
 AYQ  CAN  CAP   aromatic  1.387  0.020  1.387
 AYQ  CAN  HAN   single    0.930  0.020  1.080
 AYQ  CAO  CAQ   aromatic  1.387  0.020  1.387
 AYQ  CAO  CBE   aromatic  1.385  0.020  1.385
 AYQ  CAO  HAO   single    0.930  0.020  1.080
 AYQ  CAP  HAP   single    0.930  0.020  1.080
 AYQ  CAQ  CBF   aromatic  1.391  0.020  1.391
 AYQ  CAQ  HAQ   single    0.930  0.020  1.080
 AYQ  NAU  CAA   single    1.444  0.020  1.444
 AYQ  NAU  CBC   single    1.339  0.020  1.339
 AYQ  OAX  CBE   single    1.382  0.020  1.382
 AYQ  OAX  PBL   single    1.611  0.020  1.611
 AYQ  CBC  OAI   double    1.223  0.020  1.223
 AYQ  CBE  CAN   aromatic  1.386  0.020  1.386
 AYQ  CBF  CAP   aromatic  1.391  0.020  1.391
 AYQ  CBF  CBK   single    1.487  0.020  1.487
 AYQ  CBI  CBC   single    1.496  0.020  1.496
 AYQ  CBI  CBJ   single    1.505  0.020  1.505
 AYQ  CBI  HBI   single    0.970  0.020  1.090
 AYQ  CBJ  CBD   single    1.484  0.020  1.484
 AYQ  CBJ  HBJ   single    0.970  0.020  1.090
 AYQ  CBK  CBI   single    1.499  0.020  1.499
 AYQ  CBK  CBJ   single    1.498  0.020  1.498
 AYQ  CBK  HBK   single    0.970  0.020  1.090
 AYQ  PBL  OAL   single    1.591  0.020  1.591
 AYQ  CAA  H28   single    0.970  0.020  1.090
 AYQ  NAU  H29   single    0.860  0.020  1.020
 AYQ  N    CA    single    1.458  0.019  1.458
 AYQ  N    HN    single    0.860  0.020  1.020
 AYQ  CA   C     single    1.525  0.021  1.525
 AYQ  CA   CB    single    1.521  0.033  1.521
 AYQ  CA   HA    single    0.970  0.020  0.970
 AYQ  C    O     double    1.231  0.020  1.231
 AYQ  CB   CG    single    1.530  0.020  1.530
 AYQ  CB   HB    single    0.970  0.020  1.090
 AYQ  CB   HBA   single    0.970  0.020  1.090
 AYQ  CG   CD    single    1.517  0.020  1.517
 AYQ  CG   HG    single    0.970  0.020  1.090
 AYQ  CG   HGA   single    0.970  0.020  1.090
 AYQ  CD   OE1   double    1.222  0.020  1.222
 AYQ  CD   NE2   single    1.343  0.020  1.343
 AYQ  NE2  HNE2  single    0.860  0.020  1.020
 AYQ  NE2  HNEA  single    0.860  0.020  1.020
 AYQ  NAV  CBH   single    1.440  0.020  1.440
 AYQ  NAV  HNAV  single    0.860  0.020  1.020
 AYQ  CBH  CBA   single    1.532  0.020  1.532
 AYQ  CBH  CAT   single    1.524  0.020  1.524
 AYQ  CBH  HBH   single    0.970  0.020  1.090
 AYQ  CBA  OAG   double    1.221  0.020  1.221
 AYQ  CAT  CAZ   single    1.514  0.020  1.514
 AYQ  CAT  HAT   single    0.970  0.020  1.090
 AYQ  CAT  HATA  single    0.970  0.020  1.090
 AYQ  CAZ  OAF   double    1.227  0.020  1.227
 AYQ  CAZ  NAC   single    1.336  0.020  1.336
 AYQ  NAC  HNAC  single    0.860  0.020  1.020
 AYQ  NAC  HNAA  single    0.860  0.020  1.020
 AYQ  NAD  HNAD  single    0.860  0.020  1.020
 AYQ  NAD  HNAB  single    0.860  0.020  1.020
 AYQ  CBD  N     single    1.347  0.020  1.347
 AYQ  C    NAV   single    1.342  0.020  1.342
 AYQ  CBA  NAD   single    1.337  0.020  1.337

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
 AYQ  H28   CAA  HAAA  108.28  3.000
 AYQ  H28   CAA  HAA   108.40  3.000
 AYQ  HAAA  CAA  HAA   108.39  3.000
 AYQ  H28   CAA  NAU   111.84  3.000
 AYQ  HAAA  CAA  NAU   111.41  3.000
 AYQ  HAA   CAA  NAU   108.42  3.000
 AYQ  HOAK  OAK  PBL   114.28  3.000
 AYQ  HOAL  OAL  PBL   114.20  3.000
 AYQ  HAN   CAN  CBE   120.38  3.000
 AYQ  CBE   CAN  CAP   119.17  3.000
 AYQ  HAN   CAN  CAP   120.44  3.000
 AYQ  HAO   CAO  CBE   120.35  3.000
 AYQ  HAO   CAO  CAQ   120.44  3.000
 AYQ  CBE   CAO  CAQ   119.21  3.000
 AYQ  HAP   CAP  CBF   119.98  3.000
 AYQ  CBF   CAP  CAN   120.97  3.000
 AYQ  HAP   CAP  CAN   119.05  3.000
 AYQ  HAQ   CAQ  CBF   120.03  3.000
 AYQ  HAQ   CAQ  CAO   119.04  3.000
 AYQ  CBF   CAQ  CAO   120.93  3.000
 AYQ  H29   NAU  CBC   119.25  3.000
 AYQ  H29   NAU  CAA   118.27  3.000
 AYQ  CBC   NAU  CAA   122.46  3.000
 AYQ  CBI   CBC  NAU   114.37  3.000
 AYQ  CBI   CBC  OAI   122.65  3.000
 AYQ  NAU   CBC  OAI   122.97  3.000
 AYQ  N     CBD  CBJ   115.16  3.000
 AYQ  N     CBD  OAJ   121.89  3.000
 AYQ  CBJ   CBD  OAJ   122.88  3.000
 AYQ  OAX   CBE  CAO   119.66  3.000
 AYQ  OAX   CBE  CAN   119.36  3.000
 AYQ  CAO   CBE  CAN   120.94  3.000
 AYQ  CBK   CBF  CAQ   120.36  3.000
 AYQ  CBK   CBF  CAP   120.73  3.000
 AYQ  CAQ   CBF  CAP   118.78  3.000
 AYQ  HBI   CBI  CBK   115.38  3.000
 AYQ  CBK   CBI  CBJ    59.81  3.000
 AYQ  HBI   CBI  CBJ   116.94  3.000
 AYQ  CBK   CBI  CBC   119.65  3.000
 AYQ  HBI   CBI  CBC   116.26  3.000
 AYQ  CBJ   CBI  CBC   116.98  3.000
 AYQ  HBJ   CBJ  CBK   116.17  3.000
 AYQ  CBK   CBJ  CBI    59.90  3.000
 AYQ  HBJ   CBJ  CBI   114.96  3.000
 AYQ  CBK   CBJ  CBD   117.49  3.000
 AYQ  HBJ   CBJ  CBD   116.78  3.000
 AYQ  CBI   CBJ  CBD   119.39  3.000
 AYQ  HBK   CBK  CBJ   114.40  3.000
 AYQ  HBK   CBK  CBI   112.81  3.000
 AYQ  CBJ   CBK  CBI    60.29  3.000
 AYQ  HBK   CBK  CBF   114.14  3.000
 AYQ  CBJ   CBK  CBF   121.29  3.000
 AYQ  CBI   CBK  CBF   123.50  3.000
 AYQ  OAX   PBL  OAL   101.26  3.000
 AYQ  OAL   PBL  OAK   102.48  3.000
 AYQ  OAX   PBL  OAK   100.85  3.000
 AYQ  OAL   PBL  OAM   116.88  3.000
 AYQ  OAX   PBL  OAM   115.47  3.000
 AYQ  OAK   PBL  OAM   117.33  3.000
 AYQ  HN    N    CA    119.47  3.000
 AYQ  HN    N    CBD   119.23  3.000
 AYQ  CA    N    CBD   121.28  3.000
 AYQ  HA    CA   CB    109.00  3.000
 AYQ  HA    CA   C     110.00  3.000
 AYQ  CB    CA   C     110.50  1.500
 AYQ  HA    CA   N     110.00  3.000
 AYQ  CB    CA   N     110.40  1.500
 AYQ  C     CA   N     111.00  2.800
 AYQ  NAV   C    O     124.42  3.000
 AYQ  NAV   C    CA    115.18  3.000
 AYQ  O     C    CA    120.80  1.700
 AYQ  HBA   CB   HB    106.12  3.000
 AYQ  HBA   CB   CG    110.44  3.000
 AYQ  HB    CB   CG    108.71  3.000
 AYQ  HBA   CB   CA    107.96  3.000
 AYQ  HB    CB   CA    109.67  3.000
 AYQ  CG    CB   CA    113.68  3.000
 AYQ  HGA   CG   HG    106.72  3.000
 AYQ  HGA   CG   CD    109.11  3.000
 AYQ  HG    CG   CD    107.84  3.000
 AYQ  HGA   CG   CB    108.27  3.000
 AYQ  HG    CG   CB    110.94  3.000
 AYQ  CD    CG   CB    113.73  3.000
 AYQ  NE2   CD   OE1   122.80  3.000
 AYQ  NE2   CD   CG    114.96  3.000
 AYQ  OE1   CD   CG    122.25  3.000
 AYQ  HNEA  NE2  HNE2  117.11  3.000
 AYQ  HNEA  NE2  CD    122.16  3.000
 AYQ  HNE2  NE2  CD    120.44  3.000
 AYQ  HNAV  NAV  CBH   115.56  3.000
 AYQ  HNAV  NAV  C     119.41  3.000
 AYQ  CBH   NAV  C     124.83  3.000
 AYQ  HBH   CBH  CAT   108.04  3.000
 AYQ  HBH   CBH  CBA   106.47  3.000
 AYQ  CAT   CBH  CBA   110.44  3.000
 AYQ  HBH   CBH  NAV   107.29  3.000
 AYQ  CAT   CBH  NAV   112.25  3.000
 AYQ  CBA   CBH  NAV   112.05  3.000
 AYQ  NAD   CBA  OAG   123.59  3.000
 AYQ  NAD   CBA  CBH   116.13  3.000
 AYQ  OAG   CBA  CBH   120.23  3.000
 AYQ  HATA  CAT  HAT   106.31  3.000
 AYQ  HATA  CAT  CAZ   108.43  3.000
 AYQ  HAT   CAT  CAZ   110.81  3.000
 AYQ  HATA  CAT  CBH   108.77  3.000
 AYQ  HAT   CAT  CBH   110.13  3.000
 AYQ  CAZ   CAT  CBH   112.19  3.000
 AYQ  NAC   CAZ  OAF   122.86  3.000
 AYQ  NAC   CAZ  CAT   115.43  3.000
 AYQ  OAF   CAZ  CAT   121.68  3.000
 AYQ  HNAA  NAC  HNAC  117.43  3.000
 AYQ  HNAA  NAC  CAZ   122.02  3.000
 AYQ  HNAC  NAC  CAZ   120.54  3.000
 AYQ  HNAB  NAD  HNAD  117.46  3.000
 AYQ  HNAB  NAD  CBA   122.82  3.000
 AYQ  HNAD  NAD  CBA   119.69  3.000
 AYQ  PBL   OAX  CBE   120.13  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
 AYQ  CONST_01  CAQ   CBF  CAP  CAN     0.00   0.0  0
 AYQ  CONST_02  CAQ   CAO  CBE  CAN     0.00   0.0  0
 AYQ  CONST_03  CAP   CBF  CAQ  CAO     0.00   0.0  0
 AYQ  CONST_04  CAP   CAN  CBE  CAO     0.00   0.0  0
 AYQ  CONST_05  CBF   CAQ  CAO  CBE     0.00   0.0  0
 AYQ  CONST_06  CBF   CAP  CAN  CBE     0.00   0.0  0
 AYQ  CONST_07  CBK   CBF  CAP  CAN   180.00   0.0  0
 AYQ  CONST_08  CBK   CBF  CAQ  CAO   180.00   0.0  0
 AYQ  CONST_09  OAX   CBE  CAN  CAP   180.00   0.0  0
 AYQ  CONST_10  OAX   CBE  CAO  CAQ   180.00   0.0  0
 AYQ  CONST_11  HAO   CAO  CBE  CAN   180.00   0.0  0
 AYQ  CONST_12  HAN   CAN  CBE  CAO   180.00   0.0  0
 AYQ  CONST_13  HAQ   CAQ  CBF  CAP   180.00   0.0  0
 AYQ  CONST_14  HAP   CAP  CBF  CAQ   180.00   0.0  0
 AYQ  CONST_15  CBI   CBC  NAU  CAA   180.00   0.0  0
 AYQ  CONST_16  CA    N    CBD  CBJ   180.00   0.0  0
 AYQ  CONST_17  H29   NAU  CBC  CBI     0.00   0.0  0
 AYQ  CONST_18  HN    N    CBD  CBJ     0.00   0.0  0
 AYQ  CONST_19  OAI   CBC  NAU  CAA     0.00   0.0  0
 AYQ  CONST_20  CA    N    CBD  OAJ     0.00   0.0  0
 AYQ  CONST_21  CBH   NAV  C    CA    180.00   0.0  0
 AYQ  CONST_22  CBH   NAV  C    O       0.00   0.0  0
 AYQ  CONST_23  HNAV  NAV  C    CA      0.00   0.0  0
 AYQ  CONST_24  HNE2  NE2  CD   CG    180.00   0.0  0
 AYQ  CONST_25  HNEA  NE2  CD   CG      0.00   0.0  0
 AYQ  CONST_26  HNAD  NAD  CBA  CBH   180.00   0.0  0
 AYQ  CONST_27  HNAB  NAD  CBA  CBH     0.00   0.0  0
 AYQ  CONST_28  HNAC  NAC  CAZ  CAT   180.00   0.0  0
 AYQ  CONST_29  HNAA  NAC  CAZ  CAT     0.00   0.0  0
 AYQ  Var_01    CBI   CBK  CBF  CAP    56.55  30.0  2
 AYQ  Var_02    CBJ   CBI  CBK  CBF   109.84  30.0  1
 AYQ  Var_03    CBK   CBJ  CBI  CBC   110.24  30.0  1
 AYQ  Var_04    CD    CG   CB   CA    -55.52  30.0  3
 AYQ  Var_05    OE1   CD   CG   CB    121.04  30.0  3
 AYQ  Var_06    OAF   CAZ  CAT  CBH   -24.69  30.0  3
 AYQ  Var_07    HAA   CAA  NAU  CBC  -175.41  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
 AYQ  chir_04  CA   N    C    CB   positiv
 AYQ  chir_05  CBH  NAV  CAT  CBA  negativ
 AYQ  chir_06  CBI  CBC  CBJ  CBK  both
 AYQ  chir_07  CBJ  CBI  CBD  CBK  both
 AYQ  chir_08  CBK  CBJ  CBI  CBF  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
 AYQ  plan-1  CAN   0.020
 AYQ  plan-1  CAO   0.020
 AYQ  plan-1  CAP   0.020
 AYQ  plan-1  CAQ   0.020
 AYQ  plan-1  CBE   0.020
 AYQ  plan-1  CBF   0.020
 AYQ  plan-1  CBK   0.020
 AYQ  plan-1  HAN   0.020
 AYQ  plan-1  HAO   0.020
 AYQ  plan-1  HAP   0.020
 AYQ  plan-1  HAQ   0.020
 AYQ  plan-1  OAX   0.020
 AYQ  plan-2  OAJ   0.020
 AYQ  plan-2  CBD   0.020
 AYQ  plan-2  CBJ   0.020
 AYQ  plan-2  N     0.020
 AYQ  plan-2  CA    0.020
 AYQ  plan-2  HN    0.020
 AYQ  plan-3  CA    0.020
 AYQ  plan-3  C     0.020
 AYQ  plan-3  O     0.020
 AYQ  plan-3  NAV   0.020
 AYQ  plan-3  CBH   0.020
 AYQ  plan-3  HNAV  0.020
 AYQ  plan-4  CG    0.020
 AYQ  plan-4  CD    0.020
 AYQ  plan-4  OE1   0.020
 AYQ  plan-4  NE2   0.020
 AYQ  plan-4  HNE2  0.020
 AYQ  plan-4  HNEA  0.020
 AYQ  plan-5  CBH   0.020
 AYQ  plan-5  CBA   0.020
 AYQ  plan-5  OAG   0.020
 AYQ  plan-5  NAD   0.020
 AYQ  plan-5  HNAD  0.020
 AYQ  plan-5  HNAB  0.020
 AYQ  plan-6  CAT   0.020
 AYQ  plan-6  CAZ   0.020
 AYQ  plan-6  OAF   0.020
 AYQ  plan-6  NAC   0.020
 AYQ  plan-6  HNAC  0.020
 AYQ  plan-6  HNAA  0.020
 AYQ  plan-7  CAA   0.020
 AYQ  plan-7  OAI   0.020
 AYQ  plan-7  NAU   0.020
 AYQ  plan-7  CBC   0.020
 AYQ  plan-7  CBI   0.020
 AYQ  plan-7  H29   0.020

