# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 08:55:13 2022
#   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  72  39  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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   0.542  96.3058  71.2769   -9.5830
 VRG  OAE   O  O      0  -0.496  96.2547  71.7639  -10.7074
 VRG  CAB   C  CH3    0  -0.775  97.0843  70.0207   -9.2956
 VRG  CAA   C  CH3    0  -0.504  88.9054  66.6702   -3.7291
 VRG  NAD   N  N      0  -0.675  92.7875  70.0893   -4.5972
 VRG  OAH   O  O      0  -0.501  90.9327  68.4281   -3.0767
 VRG  CAS   C  CH2    0  -0.312  92.3615  72.7406   -5.7787
 VRG  CAT   C  CH2    0  -0.468  94.2030  73.3819   -7.3713
 VRG  NAW   N  NH1    0  -0.663  89.3058  67.8138   -4.5117
 VRG  NAX   N  NH1    0  -0.659  91.3507  71.7827   -5.4031
 VRG  NAY   N  NH1    0  -0.760  90.5245  69.6985   -4.9505
 VRG  NAZ   N  NH1    0  -0.624  95.6685  71.8305   -8.5396
 VRG  CBD   C  C      0   0.601  91.6451  70.5307   -4.9550
 VRG  CBF   C  C      0   0.719  90.3119  68.6212   -4.1068
 VRG  CBH   C  C      0   0.562  95.9355  74.1977   -9.0011
 VRG  CBK   C  CH1    0  -0.203  94.9452  73.0715   -8.6704
 VRG  NBM   N  NT     0  -0.453  95.5671  75.1767   -9.8587
 VRG  CBL   C  CH1    0  -0.269  94.2420  75.3783  -10.4180
 VRG  CBG   C  C      0   0.562  94.2485  75.1868  -11.9477
 VRG  OAI   O  O      0  -0.498  93.5324  75.8697  -12.6702
 VRG  CAV   C  CH2    0  -0.513  93.6398  76.7335  -10.0168
 VRG  CBI   C  CR6    0   0.119  93.3615  76.8117   -8.5428
 VRG  CAQ   C  CR16   0  -0.304  92.1213  76.4132   -8.0454
 VRG  CAO   C  CR16   0  -0.240  91.8564  76.4380   -6.6831
 VRG  CAM   C  CR16   0  -0.269  92.8353  76.8571   -5.7910
 VRG  CAN   C  CR16   0  -0.238  94.0721  77.2620   -6.2742
 VRG  CAP   C  CR16   0  -0.301  94.3298  77.2423   -7.6389
 VRG  N     N  NH1    0  -0.622  95.0652  74.2311  -12.3828
 VRG  CA    C  CH1    0  -0.205  95.2064  73.8457  -13.7694
 VRG  C     C  C      0   0.409  94.2387  72.7063  -14.1850
 VRG  O     O  O      0  -0.612  94.3319  72.3511  -15.3776
 VRG  CB    C  CH2    0  -0.577  96.6687  73.4962  -14.0269
 VRG  CG    C  C      0   0.414  97.6246  74.6662  -13.7176
 VRG  OD1   O  O      0  -0.614  98.6574  74.4000  -13.0681
 VRG  OD2   O  OC    -1  -0.612  97.2946  75.7860  -14.1611
 VRG  OXT   O  OC    -1  -0.595  93.4603  72.2592  -13.3242
 VRG  HAB   H  HCH3   0   0.267  96.7698  69.2337   -9.9801
 VRG  HABA  H  HCH3   0   0.268  98.1434  70.2049   -9.4771
 VRG  HABB  H  HCH3   0   0.252  96.9668  69.6614   -8.2753
 VRG  HAA   H  HCH3   0   0.246  88.0403  66.2173   -4.2058
 VRG  HAAA  H  HCH3   0   0.230  89.6906  65.9149   -3.6610
 VRG  HAAB  H  HCH3   0   0.235  88.6202  66.9571   -2.7172
 VRG  HNAD  H  H      0   0.330  93.4826  70.8262   -4.5973
 VRG  HAR   H  HCH2   0   0.233  93.4594  71.3791   -7.0304
 VRG  HARA  H  HCH2   0   0.233  92.3529  72.4213   -7.9057
 VRG  HAS   H  HCH2   0   0.266  91.8714  73.7100   -5.8655
 VRG  HASA  H  HCH2   0   0.232  93.0936  72.8526   -4.9718
 VRG  HAT   H  HCH2   0   0.273  93.7925  74.3914   -7.4356
 VRG  HATA  H  HCH2   0   0.246  94.9193  73.3972   -6.5433
 VRG  HNAW  H  HNH1   0   0.399  88.9042  67.9198   -5.4281
 VRG  HNAX  H  HNH1   0   0.394  90.3901  72.0258   -5.5764
 VRG  HNAY  H  HNH1   0   0.405  89.8229  69.8875   -5.6504
 VRG  HNAZ  H  HNH1   0   0.406  95.8275  71.4617   -7.6153
 VRG  HBK   H  HCH1   0   0.274  94.2138  72.9377   -9.4701
 VRG  HAC   H  HCH3   0   0.249  96.2428  76.7216  -11.0897
 VRG  HACA  H  HCH3   0   0.249  96.8645  76.8034   -9.4415
 VRG  HACB  H  HCH3   0   0.254  97.4954  75.6046  -10.5800
 VRG  HBL   H  HCH1   0   0.305  93.5697  74.6145  -10.0238
 VRG  HAV   H  HCH2   0   0.259  94.2962  77.5493  -10.3274
 VRG  HAVA  H  HCH2   0   0.270  92.7088  76.8596  -10.5683
 VRG  HAQ   H  HCR6   0   0.248  91.3542  76.0790   -8.7348
 VRG  HAO   H  HCR6   0   0.256  90.8850  76.1288   -6.3180
 VRG  HAM   H  HCR6   0   0.253  92.6332  76.8741   -4.7278
 VRG  HAN   H  HCR6   0   0.253  94.8386  77.5981   -5.5875
 VRG  HAP   H  HCR6   0   0.251  95.2950  77.5751   -8.0014
 VRG  HN    H  HNH1   0   0.401  95.5358  73.6479  -11.7041
 VRG  HA    H  HCH1   0   0.228  94.9621  74.7193  -14.3764
 VRG  HB    H  HCH2   0   0.200  96.9513  72.6120  -13.4475
 VRG  HBA   H  HCH2   0   0.228  96.7746  73.2229  -15.0798
 VRG  CAR   C  CH2    0  -0.429  93.0745  72.4005   -7.0845
 VRG  CAC   C  CH3    0  -0.548  96.5981  76.1261  -10.2528
 VRG  OAJ   O  O      0  -0.481  97.0472  74.1847   -8.4976

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    1.352  0.020  1.352
 VRG  CBF  OAH   double    1.218  0.020  1.218
 VRG  CBF  NAY   single    1.385  0.020  1.385
 VRG  NAY  CBD   single    1.396  0.020  1.396
 VRG  CBD  NAD   double    1.276  0.020  1.276
 VRG  CBD  NAX   single    1.362  0.020  1.362
 VRG  NAX  CAS   single    1.442  0.020  1.442
 VRG  CAS  CAR   single    1.526  0.020  1.526
 VRG  CAR  CAT   single    1.523  0.020  1.523
 VRG  CAT  CBK   single    1.528  0.020  1.528
 VRG  CBK  NAZ   single    1.442  0.020  1.442
 VRG  CBK  CBH   single    1.536  0.020  1.536
 VRG  NAZ  CBB   single    1.342  0.020  1.342
 VRG  CBB  CAB   single    1.506  0.020  1.506
 VRG  CBB  OAE   double    1.226  0.020  1.226
 VRG  CBH  OAJ   double    1.220  0.020  1.220
 VRG  CBH  NBM   single    1.353  0.020  1.353
 VRG  NBM  CAC   single    1.456  0.020  1.456
 VRG  NBM  CBL   single    1.452  0.020  1.452
 VRG  CBL  CBG   single    1.542  0.020  1.542
 VRG  CBL  CAV   single    1.536  0.020  1.536
 VRG  CBG  OAI   double    1.225  0.020  1.225
 VRG  CBG  N     single    1.330  0.020  1.330
 VRG  N    CA    single    1.446  0.020  1.446
 VRG  CA   C     single    1.552  0.020  1.552
 VRG  CA   CB    single    1.525  0.020  1.525
 VRG  C    OXT   deloc     1.244  0.020  1.244
 VRG  C    O     deloc     1.248  0.020  1.248
 VRG  CB   CG    single    1.542  0.020  1.542
 VRG  CG   OD2   deloc     1.249  0.020  1.249
 VRG  CG   OD1   deloc     1.249  0.020  1.249
 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    0.860  0.020  1.020
 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

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   116.19  3.000
 VRG  CAB   CBB  OAE   121.86  3.000
 VRG  NAZ   CBB  OAE   121.95  3.000
 VRG  HABB  CAB  HABA  108.47  3.000
 VRG  HABB  CAB  HAB   108.64  3.000
 VRG  HABA  CAB  HAB   107.33  3.000
 VRG  HABB  CAB  CBB   113.49  3.000
 VRG  HABA  CAB  CBB   109.24  3.000
 VRG  HAB   CAB  CBB   109.49  3.000
 VRG  HAAB  CAA  HAAA  108.20  3.000
 VRG  HAAB  CAA  HAA   107.99  3.000
 VRG  HAAA  CAA  HAA   108.16  3.000
 VRG  HAAB  CAA  NAW   111.57  3.000
 VRG  HAAA  CAA  NAW   112.50  3.000
 VRG  HAA   CAA  NAW   108.26  3.000
 VRG  HNAD  NAD  CBD   111.26  3.000
 VRG  HASA  CAS  HAS   105.56  3.000
 VRG  HASA  CAS  NAX   110.15  3.000
 VRG  HAS   CAS  NAX   107.24  3.000
 VRG  HASA  CAS  CAR   109.93  3.000
 VRG  HAS   CAS  CAR   109.89  3.000
 VRG  NAX   CAS  CAR   113.72  3.000
 VRG  HATA  CAT  HAT   106.12  3.000
 VRG  HATA  CAT  CBK   109.14  3.000
 VRG  HAT   CAT  CBK   108.69  3.000
 VRG  HATA  CAT  CAR   110.57  3.000
 VRG  HAT   CAT  CAR   109.17  3.000
 VRG  CBK   CAT  CAR   112.90  3.000
 VRG  HNAW  NAW  CBF   120.45  3.000
 VRG  HNAW  NAW  CAA   117.84  3.000
 VRG  CBF   NAW  CAA   121.17  3.000
 VRG  HNAX  NAX  CBD   119.03  3.000
 VRG  HNAX  NAX  CAS   117.64  3.000
 VRG  CBD   NAX  CAS   123.00  3.000
 VRG  HNAY  NAY  CBF   117.49  3.000
 VRG  HNAY  NAY  CBD   116.38  3.000
 VRG  CBF   NAY  CBD   126.09  3.000
 VRG  HNAZ  NAZ  CBK   118.50  3.000
 VRG  HNAZ  NAZ  CBB   119.16  3.000
 VRG  CBK   NAZ  CBB   121.50  3.000
 VRG  NAY   CBD  NAX   112.06  3.000
 VRG  NAX   CBD  NAD   127.14  3.000
 VRG  NAY   CBD  NAD   120.77  3.000
 VRG  NAY   CBF  NAW   113.35  3.000
 VRG  NAY   CBF  OAH   124.07  3.000
 VRG  NAW   CBF  OAH   122.54  3.000
 VRG  NBM   CBH  CBK   119.45  3.000
 VRG  NBM   CBH  OAJ   121.15  3.000
 VRG  CBK   CBH  OAJ   119.39  3.000
 VRG  HBK   CBK  CBH   111.35  3.000
 VRG  HBK   CBK  NAZ   107.27  3.000
 VRG  CBH   CBK  NAZ   109.10  3.000
 VRG  HBK   CBK  CAT   108.79  3.000
 VRG  CBH   CBK  CAT   110.33  3.000
 VRG  NAZ   CBK  CAT   109.95  3.000
 VRG  CBL   NBM  CAC   116.83  3.000
 VRG  CBL   NBM  CBH   126.38  3.000
 VRG  CAC   NBM  CBH   116.79  3.000
 VRG  HBL   CBL  CAV   106.36  3.000
 VRG  HBL   CBL  CBG   105.91  3.000
 VRG  CAV   CBL  CBG   111.74  3.000
 VRG  HBL   CBL  NBM   109.01  3.000
 VRG  CAV   CBL  NBM   112.30  3.000
 VRG  CBG   CBL  NBM   111.16  3.000
 VRG  N     CBG  OAI   124.50  3.000
 VRG  N     CBG  CBL   114.61  3.000
 VRG  OAI   CBG  CBL   120.89  3.000
 VRG  HAVA  CAV  HAV   106.45  3.000
 VRG  HAVA  CAV  CBI   109.41  3.000
 VRG  HAV   CAV  CBI   110.59  3.000
 VRG  HAVA  CAV  CBL   107.75  3.000
 VRG  HAV   CAV  CBL   110.43  3.000
 VRG  CBI   CAV  CBL   112.01  3.000
 VRG  CAP   CBI  CAQ   118.37  3.000
 VRG  CAQ   CBI  CAV   120.00  3.000
 VRG  CAP   CBI  CAV   121.61  3.000
 VRG  HAQ   CAQ  CAO   119.64  3.000
 VRG  HAQ   CAQ  CBI   119.38  3.000
 VRG  CAO   CAQ  CBI   120.98  3.000
 VRG  HAO   CAO  CAM   120.12  3.000
 VRG  HAO   CAO  CAQ   119.80  3.000
 VRG  CAM   CAO  CAQ   120.08  3.000
 VRG  HAM   CAM  CAN   120.24  3.000
 VRG  HAM   CAM  CAO   120.26  3.000
 VRG  CAN   CAM  CAO   119.49  3.000
 VRG  HAN   CAN  CAP   119.75  3.000
 VRG  HAN   CAN  CAM   120.04  3.000
 VRG  CAP   CAN  CAM   120.21  3.000
 VRG  HAP   CAP  CAN   119.32  3.000
 VRG  HAP   CAP  CBI   119.81  3.000
 VRG  CAN   CAP  CBI   120.87  3.000
 VRG  HN    N    CA    116.39  3.000
 VRG  HN    N    CBG   118.73  3.000
 VRG  CA    N    CBG   124.40  3.000
 VRG  HA    CA   CB    107.71  3.000
 VRG  HA    CA   C     107.41  3.000
 VRG  CB    CA   C     112.61  3.000
 VRG  HA    CA   N     107.34  3.000
 VRG  CB    CA   N     108.45  3.000
 VRG  C     CA   N     113.05  3.000
 VRG  OXT   C    O     127.29  3.000
 VRG  O     C    CA    114.73  3.000
 VRG  OXT   C    CA    117.97  3.000
 VRG  HBA   CB   HB    106.44  3.000
 VRG  HBA   CB   CG    108.84  3.000
 VRG  HB    CB   CG    110.29  3.000
 VRG  HBA   CB   CA    108.22  3.000
 VRG  HB    CB   CA    110.08  3.000
 VRG  CG    CB   CA    112.74  3.000
 VRG  OD2   CG   OD1   126.47  3.000
 VRG  OD1   CG   CB    117.08  3.000
 VRG  OD2   CG   CB    116.44  3.000
 VRG  HARA  CAR  HAR   106.70  3.000
 VRG  HARA  CAR  CAT   109.60  3.000
 VRG  HAR   CAR  CAT   110.53  3.000
 VRG  HARA  CAR  CAS   109.27  3.000
 VRG  HAR   CAR  CAS   109.30  3.000
 VRG  CAT   CAR  CAS   111.33  3.000
 VRG  HACB  CAC  HACA  108.66  3.000
 VRG  HACB  CAC  HAC   107.50  3.000
 VRG  HACA  CAC  HAC   108.21  3.000
 VRG  HACB  CAC  NBM   110.66  3.000
 VRG  HACA  CAC  NBM   112.14  3.000
 VRG  HAC   CAC  NBM   109.52  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_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_34  HNAX  NAX  CBD  NAD   180.00   0.0  0
 VRG  CONST_35  HNAD  NAD  CBD  NAX     0.00   0.0  0
 VRG  Var_01    CAP   CBI  CAV  CBL    88.06  30.0  2
 VRG  Var_02    CBD   NAX  CAS  CAR    71.51  30.0  2
 VRG  Var_03    CBK   CAT  CAR  CAS   179.81  30.0  3
 VRG  Var_04    NAX   CAS  CAR  CAT  -175.41  30.0  1
 VRG  Var_05    OD2   CG   CB   CA    -46.26  30.0  3
 VRG  Var_06    HAB   CAB  CBB  OAE   -53.40  30.0  3
 VRG  Var_07    HAA   CAA  NAW  CBF   175.91  30.0  3
 VRG  Var_08    HAC   CAC  NBM  CBH   168.07  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-3  CB    0.020
 VRG  plan-3  CG    0.020
 VRG  plan-3  OD1   0.020
 VRG  plan-3  OD2   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  CAC   0.020
 VRG  plan-6  OAJ   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

