# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 15:35:48 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: [4-[(2R)-2-[[(2S)-5-azanyl-1-[[(2S)-1,4-bis(azanyl)-1,4-dioxo-butan-2-yl]amino]-1,5-dioxo-pentan-2-yl]carbamoyl]-4-(methylamino)-4-oxo-butyl]phenyl] dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)C[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)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
 FYQ  FYQ  '[4-[(2R)-2-[[(2S)-5-azanyl-1-[[(2S)-1,4-bis(azanyl)-1,4-dioxo-butan-2-yl]amino]-1,5-dioxo-pentan-2-yl]carbamoyl]-4-(methylamino)-4-oxo-butyl]phenyl] dihydrogen phosphate'  peptide  67  38  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FYQ
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
 FYQ  CAN   C  C1     0  -0.303  -4.0327  -0.2775   0.6954
 FYQ  CAP   C  C1     0  -0.382  -5.2686  -0.0486   0.1044
 FYQ  CBH   C  C      0   0.375  -5.5211   1.1546  -0.5648
 FYQ  CAQ   C  C1     0  -0.356  -4.4937   2.1078  -0.5982
 FYQ  CAO   C  C1     0  -0.293  -3.2676   1.8600  -0.0049
 FYQ  CBG   C  C      0   0.095  -3.0063   0.6607   0.6556
 FYQ  OAZ   O  O2     0  -0.654  -6.6621   1.4500  -1.1844
 FYQ  PBL   P  P      0   1.232  -8.2157   0.7403  -0.7758
 FYQ  OAK   O  OP    -1  -0.880  -8.0971  -0.7109  -1.2135
 FYQ  OAM   O  O      0  -0.885  -8.3206   0.9624   0.7215
 FYQ  OAL   O  OP    -1  -0.873  -9.1065   1.6095  -1.6423
 FYQ  CAV   C  CH2    0  -0.502  -1.6540   0.3868   1.2564
 FYQ  CBI   C  CH1    0  -0.400  -0.5784   0.1706   0.1854
 FYQ  CBE   C  C      0   0.609   0.8008  -0.0231   0.8099
 FYQ  OAI   O  O      0  -0.492   0.9837  -0.0530   2.0164
 FYQ  CAU   C  CH2    0  -0.577  -0.9646  -0.9330  -0.8069
 FYQ  CBD   C  C      0   0.579  -1.1807  -2.2839  -0.1614
 FYQ  NAW   N  NH1    0  -0.617  -2.2322  -2.9778  -0.6069
 FYQ  CAA   C  CH3    0  -0.517  -2.5599  -4.2958  -0.1176
 FYQ  OAH   O  O      0  -0.496  -0.4211  -2.7247   0.6966
 FYQ  NAX   N  NH1    0  -0.640   1.8092  -0.0947  -0.0830
 FYQ  CBK   C  CH1    0  -0.243   3.1963  -0.2885   0.2565
 FYQ  CBF   C  C      0   0.585   4.0472   0.6923  -0.5374
 FYQ  OAJ   O  O      0  -0.482   3.7446   1.0407  -1.6674
 FYQ  CAS   C  CH2    0  -0.407   3.6647  -1.7155  -0.0684
 FYQ  CAR   C  CH2    0  -0.612   2.9658  -2.7347   0.8211
 FYQ  CBA   C  C      0   0.525   3.2239  -4.1584   0.3838
 FYQ  OAE   O  O      0  -0.501   4.3442  -4.5626   0.1006
 FYQ  NAB   N  NH2    0  -0.811   2.1322  -4.9393   0.3505
 FYQ  N     N  NH1    0  -0.634   5.1670   1.1050   0.0775
 FYQ  CA    C  CH1    0  -0.190   6.1915   1.8148  -0.6410
 FYQ  C     C  C      0   0.520   6.8246   0.9085  -1.7036
 FYQ  O     O  O      0  -0.473   6.8503  -0.3033  -1.5748
 FYQ  CB    C  CH2    0  -0.608   7.2641   2.2887   0.3336
 FYQ  CG    C  C      0   0.532   6.7145   3.3185   1.3066
 FYQ  OD1   O  O      0  -0.487   5.9747   4.2167   0.9341
 FYQ  ND2   N  NH2    0  -0.799   7.1184   3.1712   2.5733
 FYQ  NAD   N  NH2    0  -0.799   7.3710   1.5654  -2.7330
 FYQ  HAN   H  H      0   0.234  -3.8695  -1.2226   1.2025
 FYQ  HAP   H  H      0   0.252  -6.0268  -0.8182   0.1305
 FYQ  HAQ   H  H      0   0.237  -4.6686   3.0519  -1.1016
 FYQ  HAO   H  H      0   0.236  -2.4987   2.6239  -0.0532
 FYQ  HAV   H  HCH2   0   0.251  -1.3537   1.2248   1.8892
 FYQ  HAVA  H  HCH2   0   0.245  -1.7075  -0.4870   1.9091
 FYQ  HBI   H  HCH1   0   0.289  -0.5095   1.0896  -0.4101
 FYQ  HAU   H  HCH2   0   0.272  -1.8589  -0.6146  -1.3438
 FYQ  HAUA  H  HCH2   0   0.281  -0.1924  -1.0582  -1.5712
 FYQ  HAA   H  HCH3   0   0.239  -2.8038  -4.2825   0.9454
 FYQ  HAAA  H  HCH3   0   0.253  -3.4251  -4.6588  -0.6640
 FYQ  HNAX  H  HNH1   0   0.394   1.5991  -0.0153  -1.0661
 FYQ  HBK   H  HCH1   0   0.280   3.3124  -0.1035   1.3263
 FYQ  HAS   H  HCH2   0   0.243   3.4508  -1.9142  -1.1224
 FYQ  HASA  H  HCH2   0   0.250   4.7471  -1.7831   0.0527
 FYQ  HAR   H  HCH2   0   0.266   3.3281  -2.6306   1.8489
 FYQ  HARA  H  HCH2   0   0.288   1.8951  -2.5426   0.8469
 FYQ  HNAB  H  HNH2   0   0.399   1.2132  -4.5631   0.5167
 FYQ  HNAA  H  HNH2   0   0.395   2.1994  -5.9053   0.0737
 FYQ  HN    H  HNH1   0   0.406   5.4048   0.6956   0.9680
 FYQ  HA    H  HCH1   0   0.289   5.7510   2.6895  -1.1244
 FYQ  HB    H  HCH2   0   0.278   7.7076   1.4360   0.8530
 FYQ  HBA   H  HCH2   0   0.306   8.0723   2.7674  -0.2249
 FYQ  HND2  H  HNH2   0   0.411   7.7311   2.4254   2.8541
 FYQ  HNDA  H  HNH2   0   0.404   6.8445   3.8366   3.2784
 FYQ  HNAD  H  HNH2   0   0.411   7.2837   2.5619  -2.8379
 FYQ  HNAC  H  HNH2   0   0.406   7.8584   1.0664  -3.4595
 FYQ  H30   H  HNH1   0   0.405  -2.8511  -2.5489  -1.2741
 FYQ  H31   H  HCH3   0   0.241  -1.7374  -4.9945  -0.2714

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
 FYQ  CAN  CAP   aromatic  1.389  0.020  1.389
 FYQ  CAN  CBG   aromatic  1.391  0.020  1.391
 FYQ  CAN  HAN   single    0.930  0.020  1.080
 FYQ  CAP  CBH   aromatic  1.400  0.020  1.400
 FYQ  CAP  HAP   single    0.930  0.020  1.080
 FYQ  CBH  CAQ   aromatic  1.402  0.020  1.402
 FYQ  CBH  OAZ   single    1.331  0.020  1.331
 FYQ  CAQ  CAO   aromatic  1.384  0.020  1.384
 FYQ  CAQ  HAQ   single    0.930  0.020  1.080
 FYQ  CAO  CBG   aromatic  1.394  0.020  1.394
 FYQ  CAO  HAO   single    0.930  0.020  1.080
 FYQ  CBG  CAV   single    1.505  0.020  1.505
 FYQ  OAZ  PBL   single    1.756  0.020  1.756
 FYQ  PBL  OAK   deloc     1.520  0.020  1.520
 FYQ  PBL  OAM   deloc     1.517  0.020  1.517
 FYQ  PBL  OAL   deloc     1.517  0.020  1.517
 FYQ  CAV  CBI   single    1.533  0.020  1.533
 FYQ  CAV  HAV   single    0.970  0.020  1.090
 FYQ  CAV  HAVA  single    0.970  0.020  1.090
 FYQ  CBI  CBE   single    1.526  0.020  1.526
 FYQ  CBI  CAU   single    1.534  0.020  1.534
 FYQ  CBI  HBI   single    0.970  0.020  1.090
 FYQ  CBE  OAI   double    1.221  0.020  1.221
 FYQ  CBE  NAX   single    1.349  0.020  1.349
 FYQ  CAU  CBD   single    1.513  0.020  1.513
 FYQ  CAU  HAU   single    0.970  0.020  1.090
 FYQ  CAU  HAUA  single    0.970  0.020  1.090
 FYQ  CBD  NAW   single    1.336  0.020  1.336
 FYQ  CBD  OAH   double    1.228  0.020  1.228
 FYQ  NAW  CAA   single    1.444  0.020  1.444
 FYQ  CAA  HAA   single    0.970  0.020  1.090
 FYQ  CAA  HAAA  single    0.970  0.020  1.090
 FYQ  NAX  CBK   single    1.441  0.020  1.441
 FYQ  NAX  HNAX  single    0.860  0.020  1.020
 FYQ  CBK  CBF   single    1.522  0.020  1.522
 FYQ  CBK  CAS   single    1.537  0.020  1.537
 FYQ  CBK  HBK   single    0.970  0.020  1.090
 FYQ  CBF  OAJ   double    1.221  0.020  1.221
 FYQ  CBF  N     single    1.343  0.020  1.343
 FYQ  CAS  CAR   single    1.523  0.020  1.523
 FYQ  CAS  HAS   single    0.970  0.020  1.090
 FYQ  CAS  HASA  single    0.970  0.020  1.090
 FYQ  CAR  CBA   single    1.511  0.020  1.511
 FYQ  CAR  HAR   single    0.970  0.020  1.090
 FYQ  CAR  HARA  single    0.970  0.020  1.090
 FYQ  CBA  OAE   double    1.224  0.020  1.224
 FYQ  CBA  NAB   single    1.343  0.020  1.343
 FYQ  NAB  HNAB  single    0.860  0.020  1.020
 FYQ  NAB  HNAA  single    0.860  0.020  1.020
 FYQ  N    CA    single    1.458  0.019  1.458
 FYQ  N    HN    single    0.860  0.020  1.020
 FYQ  CA   C     single    1.525  0.021  1.525
 FYQ  CA   CB    single    1.521  0.033  1.521
 FYQ  CA   HA    single    0.970  0.020  0.970
 FYQ  C    O     double    1.231  0.020  1.231
 FYQ  C    NAD   single    1.338  0.020  1.338
 FYQ  CB   CG    single    1.520  0.020  1.520
 FYQ  CB   HB    single    0.970  0.020  1.090
 FYQ  CB   HBA   single    0.970  0.020  1.090
 FYQ  CG   OD1   double    1.222  0.020  1.222
 FYQ  CG   ND2   single    1.338  0.020  1.338
 FYQ  ND2  HND2  single    0.860  0.020  1.020
 FYQ  ND2  HNDA  single    0.860  0.020  1.020
 FYQ  NAD  HNAD  single    0.860  0.020  1.020
 FYQ  NAD  HNAC  single    0.860  0.020  1.020
 FYQ  NAW  H30   single    0.860  0.020  1.020
 FYQ  CAA  H31   single    0.970  0.020  1.090

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
 FYQ  HAN   CAN  CBG   119.33  3.000
 FYQ  HAN   CAN  CAP   118.45  3.000
 FYQ  CBG   CAN  CAP   122.22  3.000
 FYQ  HAP   CAP  CBH   119.81  3.000
 FYQ  HAP   CAP  CAN   119.78  3.000
 FYQ  CBH   CAP  CAN   120.38  3.000
 FYQ  OAZ   CBH  CAQ   117.78  3.000
 FYQ  OAZ   CBH  CAP   124.60  3.000
 FYQ  CAQ   CBH  CAP   117.62  3.000
 FYQ  HAQ   CAQ  CAO   119.85  3.000
 FYQ  HAQ   CAQ  CBH   119.01  3.000
 FYQ  CAO   CAQ  CBH   121.14  3.000
 FYQ  HAO   CAO  CBG   119.61  3.000
 FYQ  HAO   CAO  CAQ   118.85  3.000
 FYQ  CBG   CAO  CAQ   121.54  3.000
 FYQ  CAV   CBG  CAO   120.94  3.000
 FYQ  CAV   CBG  CAN   121.93  3.000
 FYQ  CAO   CBG  CAN   117.10  3.000
 FYQ  PBL   OAZ  CBH   124.07  3.000
 FYQ  OAL   PBL  OAM   116.06  3.000
 FYQ  OAL   PBL  OAK   115.37  3.000
 FYQ  OAM   PBL  OAK   115.42  3.000
 FYQ  OAL   PBL  OAZ    98.92  3.000
 FYQ  OAM   PBL  OAZ   103.39  3.000
 FYQ  OAK   PBL  OAZ   104.46  3.000
 FYQ  HAVA  CAV  HAV   106.33  3.000
 FYQ  HAVA  CAV  CBI   109.82  3.000
 FYQ  HAV   CAV  CBI   108.66  3.000
 FYQ  HAVA  CAV  CBG   109.89  3.000
 FYQ  HAV   CAV  CBG   109.80  3.000
 FYQ  CBI   CAV  CBG   112.16  3.000
 FYQ  HBI   CBI  CAU   105.51  3.000
 FYQ  HBI   CBI  CBE   105.76  3.000
 FYQ  CAU   CBI  CBE   113.64  3.000
 FYQ  HBI   CBI  CAV   107.76  3.000
 FYQ  CAU   CBI  CAV   112.13  3.000
 FYQ  CBE   CBI  CAV   111.47  3.000
 FYQ  NAX   CBE  OAI   122.75  3.000
 FYQ  NAX   CBE  CBI   114.30  3.000
 FYQ  OAI   CBE  CBI   122.88  3.000
 FYQ  HAUA  CAU  HAU   105.57  3.000
 FYQ  HAUA  CAU  CBD   107.27  3.000
 FYQ  HAU   CAU  CBD   110.71  3.000
 FYQ  HAUA  CAU  CBI   110.90  3.000
 FYQ  HAU   CAU  CBI   108.36  3.000
 FYQ  CBD   CAU  CBI   113.74  3.000
 FYQ  OAH   CBD  NAW   122.24  3.000
 FYQ  OAH   CBD  CAU   122.03  3.000
 FYQ  NAW   CBD  CAU   115.72  3.000
 FYQ  H30   NAW  CAA   118.32  3.000
 FYQ  H30   NAW  CBD   118.93  3.000
 FYQ  CAA   NAW  CBD   122.67  3.000
 FYQ  H31   CAA  HAAA  108.42  3.000
 FYQ  H31   CAA  HAA   108.30  3.000
 FYQ  HAAA  CAA  HAA   108.43  3.000
 FYQ  H31   CAA  NAW   111.48  3.000
 FYQ  HAAA  CAA  NAW   108.40  3.000
 FYQ  HAA   CAA  NAW   111.71  3.000
 FYQ  HNAX  NAX  CBK   116.15  3.000
 FYQ  HNAX  NAX  CBE   119.04  3.000
 FYQ  CBK   NAX  CBE   124.81  3.000
 FYQ  HBK   CBK  CAS   109.40  3.000
 FYQ  HBK   CBK  CBF   110.03  3.000
 FYQ  CAS   CBK  CBF   108.53  3.000
 FYQ  HBK   CBK  NAX   108.08  3.000
 FYQ  CAS   CBK  NAX   111.62  3.000
 FYQ  CBF   CBK  NAX   109.18  3.000
 FYQ  N     CBF  OAJ   122.89  3.000
 FYQ  N     CBF  CBK   115.18  3.000
 FYQ  OAJ   CBF  CBK   121.89  3.000
 FYQ  HASA  CAS  HAS   106.84  3.000
 FYQ  HASA  CAS  CAR   110.43  3.000
 FYQ  HAS   CAS  CAR   110.59  3.000
 FYQ  HASA  CAS  CBK   109.65  3.000
 FYQ  HAS   CAS  CBK   108.23  3.000
 FYQ  CAR   CAS  CBK   110.99  3.000
 FYQ  HARA  CAR  HAR   106.66  3.000
 FYQ  HARA  CAR  CBA   109.95  3.000
 FYQ  HAR   CAR  CBA   107.74  3.000
 FYQ  HARA  CAR  CAS   110.32  3.000
 FYQ  HAR   CAR  CAS   109.44  3.000
 FYQ  CBA   CAR  CAS   112.52  3.000
 FYQ  NAB   CBA  OAE   123.11  3.000
 FYQ  NAB   CBA  CAR   114.59  3.000
 FYQ  OAE   CBA  CAR   122.29  3.000
 FYQ  HNAA  NAB  HNAB  117.69  3.000
 FYQ  HNAA  NAB  CBA   120.69  3.000
 FYQ  HNAB  NAB  CBA   121.38  3.000
 FYQ  HN    N    CA    118.25  3.000
 FYQ  HN    N    CBF   118.44  3.000
 FYQ  CA    N    CBF   121.12  3.000
 FYQ  HA    CA   CB    109.00  3.000
 FYQ  HA    CA   C     110.00  3.000
 FYQ  CB    CA   C     110.50  1.500
 FYQ  HA    CA   N     110.00  3.000
 FYQ  CB    CA   N     110.40  1.500
 FYQ  C     CA   N     111.00  2.800
 FYQ  NAD   C    O     124.12  3.000
 FYQ  NAD   C    CA    114.30  3.000
 FYQ  O     C    CA    120.80  1.700
 FYQ  HBA   CB   HB    106.54  3.000
 FYQ  HBA   CB   CG    107.34  3.000
 FYQ  HB    CB   CG    111.80  3.000
 FYQ  HBA   CB   CA    109.25  3.000
 FYQ  HB    CB   CA    110.29  3.000
 FYQ  CG    CB   CA    111.44  3.000
 FYQ  ND2   CG   OD1   123.54  3.000
 FYQ  ND2   CG   CB    114.99  3.000
 FYQ  OD1   CG   CB    121.47  3.000
 FYQ  HNDA  ND2  HND2  117.41  3.000
 FYQ  HNDA  ND2  CG    120.52  3.000
 FYQ  HND2  ND2  CG    122.03  3.000
 FYQ  HNAC  NAD  HNAD  117.24  3.000
 FYQ  HNAC  NAD  C     120.62  3.000
 FYQ  HNAD  NAD  C     122.09  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
 FYQ  CONST_01  CAQ   CBH  CAP  CAN    0.00   0.0  0
 FYQ  CONST_02  CAQ   CAO  CBG  CAN    0.00   0.0  0
 FYQ  CONST_03  CAO   CBG  CAN  CAP    0.00   0.0  0
 FYQ  CONST_04  CAO   CAQ  CBH  CAP    0.00   0.0  0
 FYQ  CONST_05  CBG   CAN  CAP  CBH    0.00   0.0  0
 FYQ  CONST_06  CBG   CAO  CAQ  CBH    0.00   0.0  0
 FYQ  CONST_07  OAZ   CBH  CAP  CAN  180.00   0.0  0
 FYQ  CONST_08  CAV   CBG  CAN  CAP  180.00   0.0  0
 FYQ  CONST_09  CAV   CBG  CAO  CAQ  180.00   0.0  0
 FYQ  CONST_10  OAZ   CBH  CAQ  CAO  180.00   0.0  0
 FYQ  CONST_11  HAO   CAO  CBG  CAN  180.00   0.0  0
 FYQ  CONST_12  HAQ   CAQ  CBH  CAP  180.00   0.0  0
 FYQ  CONST_13  HAN   CAN  CAP  CBH  180.00   0.0  0
 FYQ  CONST_14  HAP   CAP  CBH  CAQ  180.00   0.0  0
 FYQ  CONST_15  CBK   NAX  CBE  CBI  180.00   0.0  0
 FYQ  CONST_16  CBK   NAX  CBE  OAI    0.00   0.0  0
 FYQ  CONST_17  CAA   NAW  CBD  CAU  180.00   0.0  0
 FYQ  CONST_18  OAH   CBD  NAW  CAA    0.00   0.0  0
 FYQ  CONST_19  CA    N    CBF  CBK  180.00   0.0  0
 FYQ  CONST_20  CA    N    CBF  OAJ    0.00   0.0  0
 FYQ  CONST_21  HNAX  NAX  CBE  CBI    0.00   0.0  0
 FYQ  CONST_22  H30   NAW  CBD  CAU    0.00   0.0  0
 FYQ  CONST_23  HN    N    CBF  CBK    0.00   0.0  0
 FYQ  CONST_24  HNAB  NAB  CBA  CAR    0.00   0.0  0
 FYQ  CONST_25  HNAA  NAB  CBA  CAR  180.00   0.0  0
 FYQ  CONST_26  HNAD  NAD  C    CA     0.00   0.0  0
 FYQ  CONST_27  HNAC  NAD  C    CA   180.00   0.0  0
 FYQ  CONST_28  HND2  ND2  CG   CB     0.00   0.0  0
 FYQ  CONST_29  HNDA  ND2  CG   CB   180.00   0.0  0
 FYQ  Var_01    CBI   CAV  CBG  CAN  108.01  30.0  2
 FYQ  Var_02    OAK   PBL  OAZ  CBH  -69.23  30.0  3
 FYQ  Var_03    NAW   CBD  CAU  CBI  138.00  30.0  3
 FYQ  Var_04    CBA   CAR  CAS  CBK  170.54  30.0  3
 FYQ  Var_05    OAE   CBA  CAR  CAS   46.37  30.0  3
 FYQ  Var_06    OD1   CG   CB   CA   -42.74  30.0  3
 FYQ  Var_07    HAA   CAA  NAW  CBD   63.02  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
 FYQ  chir_01  CBI  CAV  CBE  CAU  negativ
 FYQ  chir_02  CBK  NAX  CBF  CAS  positiv
 FYQ  chir_03  CA   N    C    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
 FYQ  plan-1  CAN   0.020
 FYQ  plan-1  CAP   0.020
 FYQ  plan-1  CBH   0.020
 FYQ  plan-1  CAQ   0.020
 FYQ  plan-1  CAO   0.020
 FYQ  plan-1  CBG   0.020
 FYQ  plan-1  OAZ   0.020
 FYQ  plan-1  CAV   0.020
 FYQ  plan-1  HAN   0.020
 FYQ  plan-1  HAP   0.020
 FYQ  plan-1  HAQ   0.020
 FYQ  plan-1  HAO   0.020
 FYQ  plan-2  CBI   0.020
 FYQ  plan-2  CBE   0.020
 FYQ  plan-2  OAI   0.020
 FYQ  plan-2  NAX   0.020
 FYQ  plan-2  CBK   0.020
 FYQ  plan-2  HNAX  0.020
 FYQ  plan-3  CAU   0.020
 FYQ  plan-3  CBD   0.020
 FYQ  plan-3  NAW   0.020
 FYQ  plan-3  CAA   0.020
 FYQ  plan-3  OAH   0.020
 FYQ  plan-3  H30   0.020
 FYQ  plan-4  CBK   0.020
 FYQ  plan-4  CBF   0.020
 FYQ  plan-4  OAJ   0.020
 FYQ  plan-4  N     0.020
 FYQ  plan-4  CA    0.020
 FYQ  plan-4  HN    0.020
 FYQ  plan-5  CAR   0.020
 FYQ  plan-5  CBA   0.020
 FYQ  plan-5  OAE   0.020
 FYQ  plan-5  NAB   0.020
 FYQ  plan-5  HNAB  0.020
 FYQ  plan-5  HNAA  0.020
 FYQ  plan-6  CA    0.020
 FYQ  plan-6  C     0.020
 FYQ  plan-6  O     0.020
 FYQ  plan-6  NAD   0.020
 FYQ  plan-6  HNAD  0.020
 FYQ  plan-6  HNAC  0.020
 FYQ  plan-7  CB    0.020
 FYQ  plan-7  CG    0.020
 FYQ  plan-7  OD1   0.020
 FYQ  plan-7  ND2   0.020
 FYQ  plan-7  HND2  0.020
 FYQ  plan-7  HNDA  0.020

