# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 23:05:45 2021
#   Inital geometry file: a 183 line input string
#   Ligand name: N~2~-acetyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithyl-N-methyl-L-phenylalanyl-L-aspartic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=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
 VRG  VRG  'N~2~-acetyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithyl-N-methyl-L-phenylalanyl-L-aspartic acid'  ligand  74  39  .  2022-03-29  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VRG
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
 VRG  CBB   C  C     0   0.562  96.4217  71.4417   -9.5585
 VRG  OAE   O  O     0  -0.505  96.3455  71.9768  -10.6630
 VRG  CAB   C  CH3   0  -0.775  97.1998  70.1735   -9.3483
 VRG  CAA   C  CH3   0  -0.505  88.6890  66.7579   -4.5204
 VRG  NAD   N  N     0  -0.663  92.8485  70.0373   -4.4017
 VRG  OAH   O  O     0  -0.508  91.2075  67.7507   -5.0919
 VRG  CAS   C  CH2   0  -0.326  92.6234  72.7397   -5.5270
 VRG  CAT   C  CH2   0  -0.471  94.3642  73.4499   -7.2104
 VRG  NAW   N  NH1   0  -0.666  89.0992  68.1340   -4.3903
 VRG  NAX   N  NH1   0  -0.653  91.5343  71.8511   -5.1962
 VRG  NAY   N  NH1   0  -0.760  90.5392  69.8929   -4.5886
 VRG  NAZ   N  NH1   0  -0.623  95.8041  71.9463   -8.4824
 VRG  CBD   C  C     0   0.596  91.7458  70.5751   -4.7410
 VRG  CBF   C  C     0   0.725  90.3506  68.5282   -4.7106
 VRG  CBH   C  C     0   0.569  95.9816  74.3217   -8.9147
 VRG  CBK   C  CH1   0  -0.205  95.0394  73.1679   -8.5516
 VRG  NBM   N  NT    0  -0.452  95.5882  75.2454   -9.8219
 VRG  CBL   C  CH1   0  -0.278  94.2690  75.3553  -10.4148
 VRG  CBG   C  C     0   0.588  94.3205  75.0831  -11.9276
 VRG  OAI   O  O     0  -0.470  93.6432  75.7128  -12.7204
 VRG  CAV   C  CH2   0  -0.515  93.5872  76.6892  -10.0873
 VRG  CBI   C  CR6   0   0.120  93.2774  76.7949   -8.6209
 VRG  CAQ   C  CR16  0  -0.303  92.0700  76.3024   -8.1274
 VRG  CAO   C  CR16  0  -0.244  91.7819  76.3480   -6.7704
 VRG  CAM   C  CR16  0  -0.268  92.7037  76.8846   -5.8801
 VRG  CAN   C  CR16  0  -0.238  93.9073  77.3827   -6.3602
 VRG  CAP   C  CR16  0  -0.302  94.1884  77.3401   -7.7198
 VRG  N     N  NH1   0  -0.665  95.1412  74.0760  -12.2695
 VRG  CA    C  CH1   0  -0.240  95.2671  73.5793  -13.6114
 VRG  C     C  C     0   0.577  94.4813  72.2942  -13.8377
 VRG  O     O  O     0  -0.436  94.7779  71.4773  -14.6716
 VRG  CB    C  CH2   0  -0.569  96.7401  73.3738  -13.9648
 VRG  CG    C  C     0   0.547  97.5566  74.6199  -13.7450
 VRG  OD1   O  O     0  -0.435  98.6134  74.6485  -13.1672
 VRG  OD2   O  OH1   0  -0.588  96.9929  75.6928  -14.2864
 VRG  OXT   O  OH1   0  -0.575  93.4259  72.2017  -13.0500
 VRG  HAB   H  HCH3  0   0.273  96.7716  69.3829   -9.9646
 VRG  HABA  H  HCH3  0   0.271  98.2291  70.3200   -9.6738
 VRG  HABB  H  HCH3  0   0.255  97.2050  69.8391   -8.3133
 VRG  HAA   H  HCH3  0   0.248  87.6318  66.6949   -4.2784
 VRG  HAAA  H  HCH3  0   0.235  88.8257  66.3889   -5.5374
 VRG  HAAB  H  HCH3  0   0.233  89.2321  66.0981   -3.8419
 VRG  HNAD  H  H     0   0.332  93.6359  70.6353   -4.6224
 VRG  HAR   H  HCH2  0   0.232  93.6741  71.4223   -6.8726
 VRG  HARA  H  HCH2  0   0.237  92.5045  72.4660   -7.6525
 VRG  HAS   H  HCH2  0   0.263  92.2286  73.7572   -5.5308
 VRG  HASA  H  HCH2  0   0.243  93.3659  72.7115   -4.7257
 VRG  HAT   H  HCH2  0   0.275  93.9252  74.4503   -7.2468
 VRG  HATA  H  HCH2  0   0.253  95.1254  73.4804   -6.4243
 VRG  HNAW  H  HNH1  0   0.401  88.4303  68.7962   -4.0360
 VRG  HNAX  H  HNH1  0   0.389  90.6951  71.9904   -5.7380
 VRG  HNAY  H  HNH1  0   0.405  89.7211  70.4653   -4.4460
 VRG  HNAZ  H  HNH1  0   0.410  95.9827  71.5377   -7.5789
 VRG  HBK   H  HCH1  0   0.271  94.2645  73.0243   -9.3065
 VRG  HAC   H  HCH3  0   0.248  96.2375  76.7342  -11.1339
 VRG  HACA  H  HCH3  0   0.256  96.7116  77.0090   -9.4593
 VRG  HACB  H  HCH3  0   0.263  97.5295  75.7768  -10.4280
 VRG  HBL   H  HCH1  0   0.309  93.6274  74.5739  -10.0038
 VRG  HAV   H  HCH2  0   0.264  94.2055  77.5265  -10.4174
 VRG  HAVA  H  HCH2  0   0.276  92.6633  76.7415  -10.6624
 VRG  HAQ   H  HCR6  0   0.250  91.3447  75.8800   -8.8140
 VRG  HAO   H  HCR6  0   0.259  90.8369  75.9633   -6.4086
 VRG  HAM   H  HCR6  0   0.256  92.4832  76.9177   -4.8210
 VRG  HAN   H  HCR6  0   0.256  94.6302  77.8086   -5.6762
 VRG  HAP   H  HCR6  0   0.250  95.1266  77.7460   -8.0789
 VRG  HN    H  HNH1  0   0.433  95.5911  73.5229  -11.5442
 VRG  HA    H  HCH1  0   0.321  94.8280  74.3176  -14.2890
 VRG  HB    H  HCH2  0   0.282  97.1726  72.5721  -13.3662
 VRG  HBA   H  HCH2  0   0.304  96.8333  73.0838  -15.0138
 VRG  HOD2  H  HOH1  0   0.483  97.5506  76.4722  -14.1429
 VRG  HOXT  H  HOH1  0   0.487  92.9334  71.3909  -13.2495
 VRG  OAJ   O  O     0  -0.482  97.0789  74.3795   -8.3859
 VRG  CAR   C  CH2   0  -0.437  93.2745  72.4403   -6.8753
 VRG  CAC   C  CH3   0  -0.552  96.5687  76.2427  -10.2219

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
 VRG  CAA  NAW   single    1.442  0.020  1.442
 VRG  NAW  CBF   single    1.351  0.020  1.351
 VRG  CBF  OAH   double    1.218  0.020  1.218
 VRG  CBF  NAY   single    1.383  0.020  1.383
 VRG  NAY  CBD   single    1.394  0.020  1.394
 VRG  CBD  NAD   double    1.273  0.020  1.273
 VRG  CBD  NAX   single    1.371  0.020  1.371
 VRG  NAX  CAS   single    1.444  0.020  1.444
 VRG  CAS  CAR   single    1.527  0.020  1.527
 VRG  CAR  CAT   single    1.523  0.020  1.523
 VRG  CAT  CBK   single    1.528  0.020  1.528
 VRG  CBK  NAZ   single    1.443  0.020  1.443
 VRG  CBK  CBH   single    1.533  0.020  1.533
 VRG  NAZ  CBB   single    1.339  0.020  1.339
 VRG  CBB  CAB   single    1.503  0.020  1.503
 VRG  CBB  OAE   double    1.230  0.020  1.230
 VRG  CBH  OAJ   double    1.219  0.020  1.219
 VRG  CBH  NBM   single    1.353  0.020  1.353
 VRG  NBM  CAC   single    1.455  0.020  1.455
 VRG  NBM  CBL   single    1.450  0.020  1.450
 VRG  CBL  CBG   single    1.538  0.020  1.538
 VRG  CBL  CAV   single    1.533  0.020  1.533
 VRG  CBG  OAI   double    1.218  0.020  1.218
 VRG  CBG  N     single    1.343  0.020  1.343
 VRG  N    CA    single    1.436  0.020  1.436
 VRG  CA   C     single    1.523  0.020  1.523
 VRG  CA   CB    single    1.529  0.020  1.529
 VRG  C    OXT   single    1.320  0.020  1.320
 VRG  C    O     double    1.205  0.020  1.205
 VRG  CB   CG    single    1.506  0.020  1.506
 VRG  CG   OD2   single    1.327  0.020  1.327
 VRG  CG   OD1   double    1.205  0.020  1.205
 VRG  CAV  CBI   single    1.502  0.020  1.502
 VRG  CBI  CAP   aromatic  1.393  0.020  1.393
 VRG  CBI  CAQ   aromatic  1.394  0.020  1.394
 VRG  CAP  CAN   aromatic  1.389  0.020  1.389
 VRG  CAN  CAM   aromatic  1.388  0.020  1.388
 VRG  CAM  CAO   aromatic  1.389  0.020  1.389
 VRG  CAO  CAQ   aromatic  1.388  0.020  1.388
 VRG  CAA  HAA   single    0.970  0.020  1.090
 VRG  CAA  HAAA  single    0.970  0.020  1.090
 VRG  CAA  HAAB  single    0.970  0.020  1.090
 VRG  NAW  HNAW  single    0.860  0.020  1.020
 VRG  NAY  HNAY  single    0.860  0.020  1.020
 VRG  NAD  HNAD  single    0.890  0.020  1.040
 VRG  NAX  HNAX  single    0.890  0.020  1.040
 VRG  CAS  HAS   single    0.970  0.020  1.090
 VRG  CAS  HASA  single    0.970  0.020  1.090
 VRG  CAR  HAR   single    0.970  0.020  1.090
 VRG  CAR  HARA  single    0.970  0.020  1.090
 VRG  CAT  HAT   single    0.970  0.020  1.090
 VRG  CAT  HATA  single    0.970  0.020  1.090
 VRG  CBK  HBK   single    0.970  0.020  1.090
 VRG  NAZ  HNAZ  single    0.860  0.020  1.020
 VRG  CAB  HAB   single    0.970  0.020  1.090
 VRG  CAB  HABA  single    0.970  0.020  1.090
 VRG  CAB  HABB  single    0.970  0.020  1.090
 VRG  CAC  HAC   single    0.970  0.020  1.090
 VRG  CAC  HACA  single    0.970  0.020  1.090
 VRG  CAC  HACB  single    0.970  0.020  1.090
 VRG  CBL  HBL   single    0.970  0.020  1.090
 VRG  N    HN    single    0.860  0.020  1.020
 VRG  CA   HA    single    0.970  0.020  1.090
 VRG  CB   HB    single    0.970  0.020  1.090
 VRG  CB   HBA   single    0.970  0.020  1.090
 VRG  CAV  HAV   single    0.970  0.020  1.090
 VRG  CAV  HAVA  single    0.970  0.020  1.090
 VRG  CAP  HAP   single    0.930  0.020  1.080
 VRG  CAN  HAN   single    0.930  0.020  1.080
 VRG  CAM  HAM   single    0.930  0.020  1.080
 VRG  CAO  HAO   single    0.930  0.020  1.080
 VRG  CAQ  HAQ   single    0.930  0.020  1.080
 VRG  OXT  HOXT  single    0.850  0.020  0.980
 VRG  OD2  HOD2  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
 VRG  NAZ   CBB  CAB   116.38  3.000
 VRG  CAB   CBB  OAE   121.67  3.000
 VRG  NAZ   CBB  OAE   121.94  3.000
 VRG  HABB  CAB  HABA  108.73  3.000
 VRG  HABB  CAB  HAB   108.48  3.000
 VRG  HABA  CAB  HAB   107.44  3.000
 VRG  HABB  CAB  CBB   113.27  3.000
 VRG  HABA  CAB  CBB   109.50  3.000
 VRG  HAB   CAB  CBB   109.24  3.000
 VRG  HAAB  CAA  HAAA  108.24  3.000
 VRG  HAAB  CAA  HAA   108.10  3.000
 VRG  HAAA  CAA  HAA   108.06  3.000
 VRG  HAAB  CAA  NAW   112.30  3.000
 VRG  HAAA  CAA  NAW   111.81  3.000
 VRG  HAA   CAA  NAW   108.18  3.000
 VRG  HNAD  NAD  CBD   111.46  3.000
 VRG  HASA  CAS  HAS   105.81  3.000
 VRG  HASA  CAS  NAX   109.18  3.000
 VRG  HAS   CAS  NAX   107.56  3.000
 VRG  HASA  CAS  CAR   110.65  3.000
 VRG  HAS   CAS  CAR   109.51  3.000
 VRG  NAX   CAS  CAR   113.78  3.000
 VRG  HATA  CAT  HAT   106.12  3.000
 VRG  HATA  CAT  CBK   109.16  3.000
 VRG  HAT   CAT  CBK   108.49  3.000
 VRG  HATA  CAT  CAR   110.98  3.000
 VRG  HAT   CAT  CAR   109.07  3.000
 VRG  CBK   CAT  CAR   112.77  3.000
 VRG  HNAW  NAW  CBF   120.51  3.000
 VRG  HNAW  NAW  CAA   118.10  3.000
 VRG  CBF   NAW  CAA   121.38  3.000
 VRG  HNAX  NAX  CBD   115.80  3.000
 VRG  HNAX  NAX  CAS   114.80  3.000
 VRG  CBD   NAX  CAS   122.17  3.000
 VRG  HNAY  NAY  CBF   117.51  3.000
 VRG  HNAY  NAY  CBD   116.08  3.000
 VRG  CBF   NAY  CBD   126.23  3.000
 VRG  HNAZ  NAZ  CBK   118.70  3.000
 VRG  HNAZ  NAZ  CBB   119.08  3.000
 VRG  CBK   NAZ  CBB   121.66  3.000
 VRG  NAY   CBD  NAX   110.98  3.000
 VRG  NAX   CBD  NAD   127.97  3.000
 VRG  NAY   CBD  NAD   120.91  3.000
 VRG  NAY   CBF  NAW   113.16  3.000
 VRG  NAY   CBF  OAH   124.15  3.000
 VRG  NAW   CBF  OAH   122.67  3.000
 VRG  NBM   CBH  CBK   119.59  3.000
 VRG  NBM   CBH  OAJ   121.33  3.000
 VRG  CBK   CBH  OAJ   119.08  3.000
 VRG  HBK   CBK  CBH   111.81  3.000
 VRG  HBK   CBK  NAZ   107.34  3.000
 VRG  CBH   CBK  NAZ   108.83  3.000
 VRG  HBK   CBK  CAT   108.53  3.000
 VRG  CBH   CBK  CAT   109.92  3.000
 VRG  NAZ   CBK  CAT   110.39  3.000
 VRG  CBL   NBM  CAC   116.66  3.000
 VRG  CBL   NBM  CBH   126.17  3.000
 VRG  CAC   NBM  CBH   117.15  3.000
 VRG  HBL   CBL  CAV   106.32  3.000
 VRG  HBL   CBL  CBG   105.26  3.000
 VRG  CAV   CBL  CBG   112.27  3.000
 VRG  HBL   CBL  NBM   109.06  3.000
 VRG  CAV   CBL  NBM   112.52  3.000
 VRG  CBG   CBL  NBM   110.99  3.000
 VRG  N     CBG  OAI   124.17  3.000
 VRG  N     CBG  CBL   113.80  3.000
 VRG  OAI   CBG  CBL   122.01  3.000
 VRG  HAVA  CAV  HAV   106.48  3.000
 VRG  HAVA  CAV  CBI   109.70  3.000
 VRG  HAV   CAV  CBI   110.97  3.000
 VRG  HAVA  CAV  CBL   107.82  3.000
 VRG  HAV   CAV  CBL   110.53  3.000
 VRG  CBI   CAV  CBL   111.18  3.000
 VRG  CAP   CBI  CAQ   118.41  3.000
 VRG  CAQ   CBI  CAV   119.94  3.000
 VRG  CAP   CBI  CAV   121.62  3.000
 VRG  HAQ   CAQ  CAO   119.54  3.000
 VRG  HAQ   CAQ  CBI   119.52  3.000
 VRG  CAO   CAQ  CBI   120.94  3.000
 VRG  HAO   CAO  CAM   120.15  3.000
 VRG  HAO   CAO  CAQ   119.75  3.000
 VRG  CAM   CAO  CAQ   120.10  3.000
 VRG  HAM   CAM  CAN   120.27  3.000
 VRG  HAM   CAM  CAO   120.25  3.000
 VRG  CAN   CAM  CAO   119.49  3.000
 VRG  HAN   CAN  CAP   119.69  3.000
 VRG  HAN   CAN  CAM   120.11  3.000
 VRG  CAP   CAN  CAM   120.20  3.000
 VRG  HAP   CAP  CAN   119.22  3.000
 VRG  HAP   CAP  CBI   119.91  3.000
 VRG  CAN   CAP  CBI   120.86  3.000
 VRG  HN    N    CA    116.06  3.000
 VRG  HN    N    CBG   119.76  3.000
 VRG  CA    N    CBG   123.41  3.000
 VRG  HA    CA   CB    109.53  3.000
 VRG  HA    CA   C     105.68  3.000
 VRG  CB    CA   C     110.45  3.000
 VRG  HA    CA   N     108.06  3.000
 VRG  CB    CA   N     110.30  3.000
 VRG  C     CA   N     112.66  3.000
 VRG  OXT   C    O     124.23  3.000
 VRG  O     C    CA    123.23  3.000
 VRG  OXT   C    CA    112.52  3.000
 VRG  HBA   CB   HB    107.36  3.000
 VRG  HBA   CB   CG    108.27  3.000
 VRG  HB    CB   CG    108.25  3.000
 VRG  HBA   CB   CA    109.87  3.000
 VRG  HB    CB   CA    110.75  3.000
 VRG  CG    CB   CA    112.18  3.000
 VRG  OD2   CG   OD1   123.29  3.000
 VRG  OD1   CG   CB    124.42  3.000
 VRG  OD2   CG   CB    112.27  3.000
 VRG  HOD2  OD2  CG    110.21  3.000
 VRG  HOXT  OXT  C     109.99  3.000
 VRG  HARA  CAR  HAR   106.30  3.000
 VRG  HARA  CAR  CAT   109.37  3.000
 VRG  HAR   CAR  CAT   110.86  3.000
 VRG  HARA  CAR  CAS   108.81  3.000
 VRG  HAR   CAR  CAS   109.65  3.000
 VRG  CAT   CAR  CAS   111.68  3.000
 VRG  HACB  CAC  HACA  108.53  3.000
 VRG  HACB  CAC  HAC   107.69  3.000
 VRG  HACA  CAC  HAC   107.98  3.000
 VRG  HACB  CAC  NBM   110.72  3.000
 VRG  HACA  CAC  NBM   112.19  3.000
 VRG  HAC   CAC  NBM   109.58  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
 VRG  CONST_01  CAM   CAN  CAP  CBI     0.00   0.0  0
 VRG  CONST_02  CAM   CAO  CAQ  CBI     0.00   0.0  0
 VRG  CONST_03  CAN   CAP  CBI  CAQ     0.00   0.0  0
 VRG  CONST_04  CAN   CAM  CAO  CAQ     0.00   0.0  0
 VRG  CONST_05  CAP   CAN  CAM  CAO     0.00   0.0  0
 VRG  CONST_06  CAP   CBI  CAQ  CAO     0.00   0.0  0
 VRG  CONST_07  CAN   CAP  CBI  CAV   180.00   0.0  0
 VRG  CONST_08  CAO   CAQ  CBI  CAV   180.00   0.0  0
 VRG  CONST_09  HAN   CAN  CAP  CBI   180.00   0.0  0
 VRG  CONST_10  HAO   CAO  CAQ  CBI   180.00   0.0  0
 VRG  CONST_11  HAP   CAP  CBI  CAQ   180.00   0.0  0
 VRG  CONST_12  HAM   CAM  CAO  CAQ   180.00   0.0  0
 VRG  CONST_13  HAQ   CAQ  CAO  CAM   180.00   0.0  0
 VRG  CONST_14  CBK   NAZ  CBB  OAE     0.00   0.0  0
 VRG  CONST_15  CBK   NAZ  CBB  CAB   180.00   0.0  0
 VRG  CONST_16  OAH   CBF  NAW  CAA     0.00   0.0  0
 VRG  CONST_17  CBD   NAY  CBF  OAH     0.00   0.0  0
 VRG  CONST_18  CAC   NBM  CBH  OAJ     0.00   0.0  0
 VRG  CONST_19  CBL   NBM  CBH  OAJ   180.00   0.0  0
 VRG  CONST_20  CAC   NBM  CBH  CBK   180.00   0.0  0
 VRG  CONST_21  CBL   NBM  CBH  CBK     0.00   0.0  0
 VRG  CONST_22  CA    N    CBG  CBL   180.00   0.0  0
 VRG  CONST_23  CA    N    CBG  OAI     0.00   0.0  0
 VRG  CONST_24  NAY   CBF  NAW  CAA   180.00   0.0  0
 VRG  CONST_26  CAS   NAX  CBD  NAD     0.00   0.0  0
 VRG  CONST_27  NAY   CBD  NAX  CAS   180.00   0.0  0
 VRG  CONST_28  CBD   NAY  CBF  NAW   180.00   0.0  0
 VRG  CONST_30  HNAZ  NAZ  CBB  OAE   180.00   0.0  0
 VRG  CONST_31  HNAW  NAW  CBF  OAH   180.00   0.0  0
 VRG  CONST_32  HNAY  NAY  CBF  OAH   180.00   0.0  0
 VRG  CONST_33  HN    N    CBG  CBL     0.00   0.0  0
 VRG  CONST_35  HNAD  NAD  CBD  NAX     0.00   0.0  0
 VRG  CONST_36  HOXT  OXT  C    CA    180.00   0.0  0
 VRG  CONST_37  HOD2  OD2  CG   CB    180.00   0.0  0
 VRG  Var_01    CAP   CBI  CAV  CBL    89.88  30.0  2
 VRG  Var_02    CBD   NAX  CAS  CAR    77.34  30.0  1
 VRG  Var_03    CBK   CAT  CAR  CAS   179.62  30.0  3
 VRG  Var_04    NAX   CAS  CAR  CAT   176.90  30.0  1
 VRG  Var_05    OD2   CG   CB   CA    -48.60  30.0  3
 VRG  Var_06    HAB   CAB  CBB  OAE   -61.00  30.0  3
 VRG  Var_07    HAA   CAA  NAW  CBF  -175.86  30.0  3
 VRG  Var_08    HAC   CAC  NBM  CBH   164.10  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
 VRG  chir_01  CBK  CAT  NAZ  CBH  positiv
 VRG  chir_02  CBL  NBM  CAV  CBG  negativ
 VRG  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
 VRG  plan-1  CAV   0.020
 VRG  plan-1  CBI   0.020
 VRG  plan-1  CAQ   0.020
 VRG  plan-1  CAO   0.020
 VRG  plan-1  CAM   0.020
 VRG  plan-1  CAN   0.020
 VRG  plan-1  CAP   0.020
 VRG  plan-1  HAQ   0.020
 VRG  plan-1  HAO   0.020
 VRG  plan-1  HAM   0.020
 VRG  plan-1  HAN   0.020
 VRG  plan-1  HAP   0.020
 VRG  plan-2  CA    0.020
 VRG  plan-2  C     0.020
 VRG  plan-2  O     0.020
 VRG  plan-2  OXT   0.020
 VRG  plan-2  HOXT  0.020
 VRG  plan-3  CB    0.020
 VRG  plan-3  CG    0.020
 VRG  plan-3  OD1   0.020
 VRG  plan-3  OD2   0.020
 VRG  plan-3  HOD2  0.020
 VRG  plan-4  CBB   0.020
 VRG  plan-4  OAE   0.020
 VRG  plan-4  CAB   0.020
 VRG  plan-4  NAZ   0.020
 VRG  plan-4  CBK   0.020
 VRG  plan-4  HNAZ  0.020
 VRG  plan-5  CAA   0.020
 VRG  plan-5  NAD   0.020
 VRG  plan-5  OAH   0.020
 VRG  plan-5  CAS   0.020
 VRG  plan-5  NAW   0.020
 VRG  plan-5  NAX   0.020
 VRG  plan-5  NAY   0.020
 VRG  plan-5  CBD   0.020
 VRG  plan-5  CBF   0.020
 VRG  plan-5  HNAD  0.020
 VRG  plan-5  HNAW  0.020
 VRG  plan-5  HNAX  0.020
 VRG  plan-5  HNAY  0.020
 VRG  plan-6  CBH   0.020
 VRG  plan-6  CBK   0.020
 VRG  plan-6  NBM   0.020
 VRG  plan-6  CBL   0.020
 VRG  plan-6  OAJ   0.020
 VRG  plan-6  CAC   0.020
 VRG  plan-7  CBL   0.020
 VRG  plan-7  CBG   0.020
 VRG  plan-7  OAI   0.020
 VRG  plan-7  N     0.020
 VRG  plan-7  CA    0.020
 VRG  plan-7  HN    0.020

