# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 17:34:18 2021
#   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  69  38  .  2022-03-18  2022-11-17
;
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  CR16  0  -0.312  -0.4921  -12.8582  -16.5079
 FYQ  CAP   C  CR16  0  -0.297  -1.0134  -11.9520  -17.4224
 FYQ  CBH   C  CR6   0   0.342  -1.2697  -10.6544  -17.0143
 FYQ  CAQ   C  CR16  0  -0.295  -1.0203  -10.2574  -15.7095
 FYQ  CAO   C  CR16  0  -0.299  -0.5055  -11.1759  -14.8088
 FYQ  CBG   C  CR6   0   0.121  -0.2272  -12.4868  -15.1937
 FYQ  OAZ   O  O2    0  -0.615  -1.8443   -9.7552  -17.8913
 FYQ  PBL   P  P     0   1.448  -1.0018   -8.8781  -18.9410
 FYQ  OAK   O  OH1   0  -0.734   0.0641   -8.1926  -17.9825
 FYQ  OAM   O  O     0  -0.690  -1.9020   -8.0182  -19.7269
 FYQ  OAL   O  OH1   0  -0.734  -0.0967   -9.8940  -19.7738
 FYQ  CAV   C  CH2   0  -0.518   0.3550  -13.4556  -14.2047
 FYQ  CBI   C  CH1   0  -0.379   1.8626  -13.2293  -14.0014
 FYQ  CBE   C  C     0   0.571   2.3246  -14.0177  -12.7918
 FYQ  OAI   O  O     0  -0.488   2.0207  -15.1916  -12.6208
 FYQ  CAU   C  CH2   0  -0.559   2.6759  -13.6370  -15.2290
 FYQ  CBD   C  C     0   0.555   4.1404  -13.2701  -15.0857
 FYQ  NAW   N  NH1   0  -0.621   5.0120  -14.1866  -15.5174
 FYQ  CAA   C  CH3   0  -0.529   6.4402  -13.9744  -15.4860
 FYQ  OAH   O  O     0  -0.503   4.4918  -12.1934  -14.6157
 FYQ  NAX   N  NH1   0  -0.654   3.0610  -13.3347  -11.8967
 FYQ  CBK   C  CH1   0  -0.164   3.4921  -13.9164  -10.6491
 FYQ  CBF   C  C     0   0.537   2.3361  -14.1391   -9.6679
 FYQ  OAJ   O  O     0  -0.481   2.4767  -14.8936   -8.7192
 FYQ  CAS   C  CH2   0  -0.521   4.5622  -13.0356  -10.0028
 FYQ  CAR   C  CH2   0  -0.562   5.8586  -12.9597  -10.8036
 FYQ  CBA   C  C     0   0.507   6.6295  -14.2528  -10.9923
 FYQ  OAE   O  O     0  -0.487   7.3002  -14.4487  -11.9966
 FYQ  NAB   N  NH2   0  -0.796   6.5627  -15.1440   -9.9905
 FYQ  N     N  NH1   0  -0.647   1.2175  -13.4476   -9.9303
 FYQ  CA    C  CH1   0  -0.221   0.0052  -13.5082   -9.1564
 FYQ  C     C  C     0   0.537  -1.1244  -14.2677   -9.8613
 FYQ  O     O  O     0  -0.491  -2.2795  -14.1134   -9.4925
 FYQ  CB    C  CH2   0  -0.573  -0.4663  -12.1181   -8.7463
 FYQ  CG    C  C     0   0.546  -0.9086  -11.2871   -9.9330
 FYQ  OD1   O  O     0  -0.491  -0.6019  -11.5917  -11.0823
 FYQ  ND2   N  NH2   0  -0.800  -1.6287  -10.2025   -9.6357
 FYQ  NAD   N  NH2   0  -0.817  -0.7654  -15.1225  -10.8234
 FYQ  HAN   H  HCR6  0   0.260  -0.2980  -13.8748  -16.8291
 FYQ  HAP   H  HCR6  0   0.271  -1.2305  -12.2626  -18.4358
 FYQ  HAQ   H  HCR6  0   0.273  -1.2423   -9.2454  -15.3965
 FYQ  HAO   H  HCR6  0   0.258  -0.3328  -10.8701  -13.7830
 FYQ  HOAK  H  HOH1  0   0.507   0.6624   -7.5715  -18.4210
 FYQ  HOAL  H  HOH1  0   0.502  -0.5141  -10.2228  -20.5819
 FYQ  HAV   H  HCH2  0   0.267  -0.1563  -13.3338  -13.2463
 FYQ  HAVA  H  HCH2  0   0.259   0.1780  -14.4823  -14.5300
 FYQ  HBI   H  HCH1  0   0.278   2.0277  -12.1632  -13.8228
 FYQ  HAU   H  HCH2  0   0.262   2.5442  -14.7024  -15.4307
 FYQ  HAUA  H  HCH2  0   0.291   2.2885  -13.1051  -16.1035
 FYQ  HAA   H  HCH3  0   0.247   6.9275  -14.8661  -15.8699
 FYQ  HAAA  H  HCH3  0   0.234   6.7358  -13.1280  -16.1073
 FYQ  HNAX  H  HNH1  0   0.413   3.3100  -12.3795  -12.1035
 FYQ  HBK   H  HCH1  0   0.285   3.9087  -14.9095  -10.8384
 FYQ  HAS   H  HCH2  0   0.276   4.1682  -12.0233   -9.8786
 FYQ  HASA  H  HCH2  0   0.270   4.7481  -13.3947   -8.9895
 FYQ  HAR   H  HCH2  0   0.265   5.6817  -12.5469  -11.7983
 FYQ  HARA  H  HCH2  0   0.291   6.5319  -12.2583  -10.3015
 FYQ  HNAB  H  HNH2  0   0.403   7.1042  -15.9923  -10.0356
 FYQ  HNAA  H  HNH2  0   0.407   6.0799  -14.9590   -9.1291
 FYQ  HN    H  HNH1  0   0.407   1.2119  -12.8047  -10.7081
 FYQ  HA    H  HCH1  0   0.312   0.2223  -14.0700   -8.2437
 FYQ  HB    H  HCH2  0   0.286  -1.2717  -12.1998   -8.0166
 FYQ  HBA   H  HCH2  0   0.301   0.3534  -11.5992   -8.2416
 FYQ  HND2  H  HNH2  0   0.403  -1.9163   -9.5646  -10.3603
 FYQ  HNDA  H  HNH2  0   0.412  -1.8653   -9.9656   -8.6876
 FYQ  HNAD  H  HNH2  0   0.402  -1.4726  -15.6606  -11.2971
 FYQ  HNAC  H  HNH2  0   0.415   0.1761  -15.1971  -11.1714
 FYQ  H30   H  HNH1  0   0.405   4.6666  -15.0522  -15.8951
 FYQ  H31   H  HCH3  0   0.251   6.7923  -13.8011  -14.4696

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  1.384  0.020  1.384
 FYQ  CAP  HAP   single    0.930  0.020  1.080
 FYQ  CBH  CAQ   aromatic  1.387  0.020  1.387
 FYQ  CBH  OAZ   single    1.381  0.020  1.381
 FYQ  CAQ  CAO   aromatic  1.386  0.020  1.386
 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    1.502  0.020  1.502
 FYQ  OAZ  PBL   single    1.606  0.020  1.606
 FYQ  PBL  OAK   single    1.589  0.020  1.589
 FYQ  PBL  OAM   double    1.472  0.020  1.472
 FYQ  PBL  OAL   single    1.595  0.020  1.595
 FYQ  OAK  HOAK  single    0.850  0.020  0.980
 FYQ  OAL  HOAL  single    0.850  0.020  0.980
 FYQ  CAV  CBI   single    1.538  0.020  1.538
 FYQ  CAV  HAV   single    0.970  0.020  1.090
 FYQ  CAV  HAVA  single    0.970  0.020  1.090
 FYQ  CBI  CBE   single    1.516  0.020  1.516
 FYQ  CBI  CAU   single    1.528  0.020  1.528
 FYQ  CBI  HBI   single    0.970  0.020  1.090
 FYQ  CBE  OAI   double    1.225  0.020  1.225
 FYQ  CBE  NAX   single    1.345  0.020  1.345
 FYQ  CAU  CBD   single    1.517  0.020  1.517
 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    1.226  0.020  1.226
 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    1.442  0.020  1.442
 FYQ  NAX  HNAX  single    0.860  0.020  1.020
 FYQ  CBK  CBF   single    1.533  0.020  1.533
 FYQ  CBK  CAS   single    1.529  0.020  1.529
 FYQ  CBK  HBK   single    0.970  0.020  1.090
 FYQ  CBF  OAJ   double    1.220  0.020  1.220
 FYQ  CBF  N     single    1.341  0.020  1.341
 FYQ  CAS  CAR   single    1.526  0.020  1.526
 FYQ  CAS  HAS   single    0.970  0.020  1.090
 FYQ  CAS  HASA  single    0.970  0.020  1.090
 FYQ  CAR  CBA   single    1.517  0.020  1.517
 FYQ  CAR  HAR   single    0.970  0.020  1.090
 FYQ  CAR  HARA  single    0.970  0.020  1.090
 FYQ  CBA  OAE   double    1.223  0.020  1.223
 FYQ  CBA  NAB   single    1.342  0.020  1.342
 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    1.336  0.020  1.336
 FYQ  CB   CG    single    1.515  0.020  1.515
 FYQ  CB   HB    single    0.970  0.020  1.090
 FYQ  CB   HBA   single    0.970  0.020  1.090
 FYQ  CG   OD1   double    1.228  0.020  1.228
 FYQ  CG   ND2   single    1.335  0.020  1.335
 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   119.76  3.000
 FYQ  HAN   CAN  CAP   118.96  3.000
 FYQ  CBG   CAN  CAP   121.28  3.000
 FYQ  HAP   CAP  CBH   120.53  3.000
 FYQ  HAP   CAP  CAN   120.31  3.000
 FYQ  CBH   CAP  CAN   119.14  3.000
 FYQ  OAZ   CBH  CAQ   119.07  3.000
 FYQ  OAZ   CBH  CAP   120.01  3.000
 FYQ  CAQ   CBH  CAP   120.84  3.000
 FYQ  HAQ   CAQ  CAO   120.53  3.000
 FYQ  HAQ   CAQ  CBH   120.20  3.000
 FYQ  CAO   CAQ  CBH   119.26  3.000
 FYQ  HAO   CAO  CBG   119.64  3.000
 FYQ  HAO   CAO  CAQ   119.15  3.000
 FYQ  CBG   CAO  CAQ   121.19  3.000
 FYQ  CAV   CBG  CAO   120.14  3.000
 FYQ  CAV   CBG  CAN   121.58  3.000
 FYQ  CAO   CBG  CAN   118.28  3.000
 FYQ  PBL   OAZ  CBH   123.51  3.000
 FYQ  OAL   PBL  OAM   116.11  3.000
 FYQ  OAL   PBL  OAK   102.07  3.000
 FYQ  OAM   PBL  OAK   118.70  3.000
 FYQ  OAL   PBL  OAZ   106.92  3.000
 FYQ  OAM   PBL  OAZ   110.31  3.000
 FYQ  OAK   PBL  OAZ   101.14  3.000
 FYQ  HOAK  OAK  PBL   114.73  3.000
 FYQ  HOAL  OAL  PBL   114.07  3.000
 FYQ  HAVA  CAV  HAV   106.88  3.000
 FYQ  HAVA  CAV  CBI   109.68  3.000
 FYQ  HAV   CAV  CBI   109.04  3.000
 FYQ  HAVA  CAV  CBG   110.34  3.000
 FYQ  HAV   CAV  CBG   108.92  3.000
 FYQ  CBI   CAV  CBG   111.85  3.000
 FYQ  HBI   CBI  CAU   108.12  3.000
 FYQ  HBI   CBI  CBE   109.31  3.000
 FYQ  CAU   CBI  CBE   109.88  3.000
 FYQ  HBI   CBI  CAV   108.24  3.000
 FYQ  CAU   CBI  CAV   112.11  3.000
 FYQ  CBE   CBI  CAV   109.13  3.000
 FYQ  NAX   CBE  OAI   121.98  3.000
 FYQ  NAX   CBE  CBI   115.70  3.000
 FYQ  OAI   CBE  CBI   122.30  3.000
 FYQ  HAUA  CAU  HAU   106.49  3.000
 FYQ  HAUA  CAU  CBD   107.44  3.000
 FYQ  HAU   CAU  CBD   111.71  3.000
 FYQ  HAUA  CAU  CBI   108.90  3.000
 FYQ  HAU   CAU  CBI   110.15  3.000
 FYQ  CBD   CAU  CBI   111.94  3.000
 FYQ  OAH   CBD  NAW   122.62  3.000
 FYQ  OAH   CBD  CAU   121.69  3.000
 FYQ  NAW   CBD  CAU   115.68  3.000
 FYQ  H30   NAW  CAA   118.32  3.000
 FYQ  H30   NAW  CBD   119.18  3.000
 FYQ  CAA   NAW  CBD   122.49  3.000
 FYQ  H31   CAA  HAAA  108.69  3.000
 FYQ  H31   CAA  HAA   108.37  3.000
 FYQ  HAAA  CAA  HAA   108.31  3.000
 FYQ  H31   CAA  NAW   111.30  3.000
 FYQ  HAAA  CAA  NAW   111.69  3.000
 FYQ  HAA   CAA  NAW   108.38  3.000
 FYQ  HNAX  NAX  CBK   119.05  3.000
 FYQ  HNAX  NAX  CBE   118.65  3.000
 FYQ  CBK   NAX  CBE   122.30  3.000
 FYQ  HBK   CBK  CAS   109.25  3.000
 FYQ  HBK   CBK  CBF   105.44  3.000
 FYQ  CAS   CBK  CBF   109.93  3.000
 FYQ  HBK   CBK  NAX   109.29  3.000
 FYQ  CAS   CBK  NAX   110.02  3.000
 FYQ  CBF   CBK  NAX   112.76  3.000
 FYQ  N     CBF  OAJ   124.54  3.000
 FYQ  N     CBF  CBK   115.41  3.000
 FYQ  OAJ   CBF  CBK   120.04  3.000
 FYQ  HASA  CAS  HAS   105.11  3.000
 FYQ  HASA  CAS  CAR   111.04  3.000
 FYQ  HAS   CAS  CAR   108.65  3.000
 FYQ  HASA  CAS  CBK   108.80  3.000
 FYQ  HAS   CAS  CBK   109.22  3.000
 FYQ  CAR   CAS  CBK   113.67  3.000
 FYQ  HARA  CAR  HAR   105.99  3.000
 FYQ  HARA  CAR  CBA   106.90  3.000
 FYQ  HAR   CAR  CBA   106.94  3.000
 FYQ  HARA  CAR  CAS   108.29  3.000
 FYQ  HAR   CAR  CAS   111.06  3.000
 FYQ  CBA   CAR  CAS   117.04  3.000
 FYQ  NAB   CBA  OAE   122.25  3.000
 FYQ  NAB   CBA  CAR   116.59  3.000
 FYQ  OAE   CBA  CAR   121.14  3.000
 FYQ  HNAA  NAB  HNAB  116.85  3.000
 FYQ  HNAA  NAB  CBA   122.79  3.000
 FYQ  HNAB  NAB  CBA   119.93  3.000
 FYQ  HN    N    CA    115.88  3.000
 FYQ  HN    N    CBF   118.94  3.000
 FYQ  CA    N    CBF   125.14  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     123.50  3.000
 FYQ  NAD   C    CA    116.75  3.000
 FYQ  O     C    CA    120.80  1.700
 FYQ  HBA   CB   HB    106.29  3.000
 FYQ  HBA   CB   CG    108.67  3.000
 FYQ  HB    CB   CG    110.47  3.000
 FYQ  HBA   CB   CA    108.97  3.000
 FYQ  HB    CB   CA    109.90  3.000
 FYQ  CG    CB   CA    112.32  3.000
 FYQ  ND2   CG   OD1   122.99  3.000
 FYQ  ND2   CG   CB    115.38  3.000
 FYQ  OD1   CG   CB    121.62  3.000
 FYQ  HNDA  ND2  HND2  117.51  3.000
 FYQ  HNDA  ND2  CG    121.88  3.000
 FYQ  HND2  ND2  CG    120.54  3.000
 FYQ  HNAC  NAD  HNAD  117.05  3.000
 FYQ  HNAC  NAD  C     123.21  3.000
 FYQ  HNAD  NAD  C     119.46  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  180.00   0.0  0
 FYQ  CONST_25  HNAA  NAB  CBA  CAR    0.00   0.0  0
 FYQ  CONST_26  HNAD  NAD  C    CA   180.00   0.0  0
 FYQ  CONST_27  HNAC  NAD  C    CA     0.00   0.0  0
 FYQ  CONST_28  HND2  ND2  CG   CB   180.00   0.0  0
 FYQ  CONST_29  HNDA  ND2  CG   CB     0.00   0.0  0
 FYQ  Var_01    CBI   CAV  CBG  CAN  101.37  30.0  2
 FYQ  Var_02    OAK   PBL  OAZ  CBH  -53.39  30.0  3
 FYQ  Var_03    NAW   CBD  CAU  CBI  138.68  30.0  3
 FYQ  Var_04    CBA   CAR  CAS  CBK  -62.99  30.0  3
 FYQ  Var_05    OAE   CBA  CAR  CAS  149.02  30.0  3
 FYQ  Var_06    OD1   CG   CB   CA   -16.69  30.0  3
 FYQ  Var_07    HAA   CAA  NAW  CBD  178.93  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

