# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul  6 18:08:40 2020
#   Inital geometry file: a 217 line input string
#   Ligand name: N-acetyl-D-alanyl-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(=O)[C@@H](C)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
 URG  URG  'N-acetyl-D-alanyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithyl-N-methyl-L-phenylalanyl-L-aspartic acid'  ligand  82  44  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_URG
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
 URG  CAA   C  CH3    0  -0.503  10.5412   3.1743   1.2166
 URG  NAY   N  NH1    0  -0.677   9.2200   2.6176   1.3601
 URG  CBI   C  C      0   0.669   8.2715   2.8423   0.4247
 URG  OAI   O  O      0  -0.309   8.4505   3.5755  -0.5322
 URG  NBA   N  NH1    0  -0.829   7.1040   2.1254   0.6496
 URG  CBG   C  C      0   0.596   5.8463   2.4127   0.1270
 URG  NAE   N  N      0  -0.637   5.5845   3.5453  -0.3951
 URG  NAZ   N  NH1    0  -0.638   5.0027   1.3364   0.2594
 URG  CAU   C  CH2    0  -0.270   3.6946   1.3311  -0.3571
 URG  CAT   C  CH2    0  -0.455   2.8319   0.2079   0.2005
 URG  CAV   C  CH2    0  -0.448   1.4025   0.3260  -0.3598
 URG  CBP   C  CH1    0  -0.245   0.4583  -0.6869   0.3146
 URG  NBC   N  NH1    0  -0.460   0.9223  -2.0462   0.3505
 URG  C     C  C      0   0.482   1.3859  -2.7686  -0.6886
 URG  O     O  O      0  -0.590   1.8339  -2.2960  -1.7195
 URG  CA    C  CH1    0  -0.161   1.3529  -4.2905  -0.4710
 URG  CB    C  CH3    0  -0.659  -0.0244  -4.7922  -0.9138
 URG  N     N  NH1    0  -0.638   2.4441  -4.8624  -1.2007
 URG  CBE   C  C      0   0.538   2.9290  -6.0938  -0.9485
 URG  CAB   C  CH3    0  -0.749   4.0014  -6.5688  -1.9026
 URG  OAF   O  O      0  -0.506   2.6355  -6.7222   0.0591
 URG  CBL   C  C      0   0.561  -0.9599  -0.6371  -0.2680
 URG  OAL   O  O      0  -0.555  -1.2873  -1.4584  -1.1089
 URG  NBR   N  NT     0  -0.343  -1.8127   0.2854   0.2338
 URG  CAD   C  CH3    0  -0.616  -1.4116   1.3218   1.1806
 URG  CBQ   C  CH1    0  -0.264  -3.2183   0.1870  -0.0532
 URG  CBK   C  C      0   0.513  -3.7530   1.4780  -0.6645
 URG  OAK   O  O      0  -0.702  -3.2001   1.9402  -1.6545
 URG  NBD   N  NH1    0  -0.433  -4.7691   2.0850  -0.0446
 URG  CBO   C  CH1    0  -0.186  -5.2403   3.3970  -0.4102
 URG  CBH   C  C      0   0.437  -4.2030   4.5144  -0.0892
 URG  OAN   O  OC    -1  -0.520  -4.3462   5.5677  -0.7396
 URG  OAH   O  O      0  -0.603  -3.3904   4.2954   0.8269
 URG  CAW   C  CH2    0  -0.609  -6.5736   3.6819   0.2462
 URG  CBF   C  C      0   0.382  -7.7209   2.7485  -0.1876
 URG  OAM   O  O      0  -0.701  -7.7680   2.4462  -1.3959
 URG  OAG   O  OC    -1  -0.485  -8.5066   2.3626   0.7038
 URG  CAX   C  CH2    0  -0.591  -4.0180  -0.4091   1.1374
 URG  CBM   C  CR6    0   0.208  -3.4521  -1.7281   1.5579
 URG  CAR   C  CR16   0  -0.354  -2.4447  -1.8131   2.5163
 URG  CAP   C  CR16   0  -0.246  -1.9115  -3.0440   2.8882
 URG  CAO   C  CR16   0  -0.280  -2.2328  -4.1816   2.1623
 URG  CAQ   C  CR16   0  -0.217  -3.2544  -4.1175   1.2159
 URG  CAS   C  CR16   0  -0.237  -3.8206  -2.8963   0.8878
 URG  HAA   H  HCH3   0   0.234  10.5501   4.2615   1.2965
 URG  HAAA  H  HCH3   0   0.190  11.1522   2.7844   2.0304
 URG  HAAB  H  HCH3   0   0.239  11.0276   2.8792   0.2860
 URG  HNAY  H  HNH1   0   0.414   9.0424   1.9782   2.1154
 URG  HNBA  H  HNH1   0   0.381   7.1270   1.4442   1.3935
 URG  HNAE  H  H      0   0.325   4.7004   3.5230  -0.8891
 URG  HNAZ  H  HNH1   0   0.365   5.4733   0.4432   0.2816
 URG  HAU   H  HCH2   0   0.192   3.2260   2.2846  -0.0924
 URG  HAUA  H  HCH2   0   0.243   3.7267   1.2983  -1.4527
 URG  HAT   H  HCH2   0   0.242   3.2663  -0.7517  -0.0769
 URG  HATA  H  HCH2   0   0.217   2.7799   0.3161   1.2868
 URG  HAV   H  HCH2   0   0.268   1.0621   1.3452  -0.1977
 URG  HAVA  H  HCH2   0   0.259   1.4689   0.0697  -1.4168
 URG  HBP   H  HCH1   0   0.253   0.4059  -0.3597   1.3585
 URG  HNBC  H  HNH1   0   0.409   0.5968  -2.5693   1.1491
 URG  HA    H  HCH1   0   0.261   1.4668  -4.4266   0.6073
 URG  HB    H  HCH3   0   0.252  -0.0985  -5.8667  -0.7442
 URG  HBA   H  HCH3   0   0.249  -0.8279  -4.2916  -0.3796
 URG  HBB   H  HCH3   0   0.235  -0.1548  -4.6176  -1.9826
 URG  HN    H  HNH1   0   0.403   2.6917  -4.3999  -2.0625
 URG  HAB   H  HCH3   0   0.283   4.9254  -6.7302  -1.3512
 URG  HABA  H  HCH3   0   0.260   3.6774  -7.4900  -2.3853
 URG  HABB  H  HCH3   0   0.224   4.2079  -5.8375  -2.6837
 URG  HAD   H  HCH3   0   0.301  -0.4854   1.8061   0.8926
 URG  HADA  H  HCH3   0   0.290  -2.1957   2.0752   1.2345
 URG  HADB  H  HCH3   0   0.281  -1.3191   0.9191   2.1921
 URG  HBQ   H  HCH1   0   0.273  -3.3376  -0.5471  -0.8566
 URG  HNBD  H  HNH1   0   0.408  -5.1178   1.7066   0.8210
 URG  HBO   H  HCH1   0   0.215  -5.3926   3.4255  -1.4921
 URG  HAW   H  HCH2   0   0.190  -6.4745   3.6761   1.3381
 URG  HAWA  H  HCH2   0   0.236  -6.8732   4.7080   0.0062
 URG  HAX   H  HCH2   0   0.280  -4.0280   0.3063   1.9646
 URG  HAXA  H  HCH2   0   0.268  -5.0440  -0.5272   0.7809
 URG  HAR   H  HCR6   0   0.223  -2.2128  -0.9347   3.1096
 URG  HAP   H  HCR6   0   0.254  -1.1450  -3.0675   3.6531
 URG  HAO   H  HCR6   0   0.258  -1.7887  -5.1327   2.4269
 URG  HAQ   H  HCR6   0   0.226  -3.4577  -5.0087   0.6333
 URG  HAS   H  HCR6   0   0.228  -4.5258  -2.8231   0.0672

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
 URG  CAA  NAY   single    1.441  0.020  1.441
 URG  NAY  CBI   single    1.351  0.020  1.351
 URG  CBI  OAI   double    1.219  0.020  1.219
 URG  CBI  NBA   single    1.388  0.020  1.388
 URG  NBA  CBG   single    1.392  0.020  1.392
 URG  CBG  NAE   double    1.274  0.020  1.274
 URG  CBG  NAZ   single    1.374  0.020  1.374
 URG  NAZ  CAU   single    1.446  0.020  1.446
 URG  CAU  CAT   single    1.522  0.020  1.522
 URG  CAT  CAV   single    1.540  0.020  1.540
 URG  CAV  CBP   single    1.540  0.020  1.540
 URG  CBP  NBC   single    1.437  0.020  1.437
 URG  CBP  CBL   single    1.534  0.020  1.534
 URG  NBC  C     single    1.348  0.020  1.348
 URG  C    O     double    1.219  0.020  1.219
 URG  C    CA    single    1.538  0.020  1.538
 URG  CA   CB    single    1.531  0.020  1.531
 URG  CA   N     single    1.432  0.020  1.432
 URG  N    CBE   single    1.347  0.020  1.347
 URG  CBE  CAB   single    1.512  0.020  1.512
 URG  CBE  OAF   double    1.223  0.020  1.223
 URG  CBL  OAL   double    1.220  0.020  1.220
 URG  CBL  NBR   single    1.353  0.020  1.353
 URG  NBR  CAD   single    1.460  0.020  1.460
 URG  NBR  CBQ   single    1.438  0.020  1.438
 URG  CBQ  CBK   single    1.525  0.020  1.525
 URG  CBQ  CAX   single    1.553  0.020  1.553
 URG  CBK  OAK   double    1.224  0.020  1.224
 URG  CBK  NBD   single    1.336  0.020  1.336
 URG  NBD  CBO   single    1.441  0.020  1.441
 URG  CBO  CBH   single    1.558  0.020  1.558
 URG  CBO  CAW   single    1.513  0.020  1.513
 URG  CBH  OAN   deloc     1.246  0.020  1.246
 URG  CBH  OAH   deloc     1.244  0.020  1.244
 URG  CAW  CBF   single    1.541  0.020  1.541
 URG  CBF  OAM   deloc     1.246  0.020  1.246
 URG  CBF  OAG   deloc     1.249  0.020  1.249
 URG  CAX  CBM   aromatic  1.496  0.020  1.496
 URG  CBM  CAR   aromatic  1.393  0.020  1.393
 URG  CBM  CAS   aromatic  1.396  0.020  1.396
 URG  CAR  CAP   aromatic  1.392  0.020  1.392
 URG  CAP  CAO   aromatic  1.387  0.020  1.387
 URG  CAO  CAQ   aromatic  1.394  0.020  1.394
 URG  CAQ  CAS   aromatic  1.386  0.020  1.386
 URG  CAA  HAA   single    0.970  0.020  1.090
 URG  CAA  HAAA  single    0.970  0.020  1.090
 URG  CAA  HAAB  single    0.970  0.020  1.090
 URG  NAY  HNAY  single    0.860  0.020  1.020
 URG  NBA  HNBA  single    0.860  0.020  1.020
 URG  NAE  HNAE  single    0.890  0.020  1.040
 URG  NAZ  HNAZ  single    0.890  0.020  1.040
 URG  CAU  HAU   single    0.970  0.020  1.090
 URG  CAU  HAUA  single    0.970  0.020  1.090
 URG  CAT  HAT   single    0.970  0.020  1.090
 URG  CAT  HATA  single    0.970  0.020  1.090
 URG  CAV  HAV   single    0.970  0.020  1.090
 URG  CAV  HAVA  single    0.970  0.020  1.090
 URG  CBP  HBP   single    0.970  0.020  1.090
 URG  NBC  HNBC  single    0.890  0.020  1.040
 URG  CA   HA    single    0.970  0.020  1.090
 URG  CB   HB    single    0.970  0.020  1.090
 URG  CB   HBA   single    0.970  0.020  1.090
 URG  CB   HBB   single    0.970  0.020  1.090
 URG  N    HN    single    0.860  0.020  1.020
 URG  CAB  HAB   single    0.970  0.020  1.090
 URG  CAB  HABA  single    0.970  0.020  1.090
 URG  CAB  HABB  single    0.970  0.020  1.090
 URG  CAD  HAD   single    0.970  0.020  1.090
 URG  CAD  HADA  single    0.970  0.020  1.090
 URG  CAD  HADB  single    0.970  0.020  1.090
 URG  CBQ  HBQ   single    0.970  0.020  1.090
 URG  NBD  HNBD  single    0.860  0.020  1.020
 URG  CBO  HBO   single    0.970  0.020  1.090
 URG  CAW  HAW   aromatic  0.970  0.020  1.090
 URG  CAW  HAWA  aromatic  0.970  0.020  1.090
 URG  CAX  HAX   aromatic  0.970  0.020  1.090
 URG  CAX  HAXA  single    0.970  0.020  1.090
 URG  CAR  HAR   aromatic  0.930  0.020  1.080
 URG  CAP  HAP   single    0.930  0.020  1.080
 URG  CAO  HAO   aromatic  0.930  0.020  1.080
 URG  CAQ  HAQ   single    0.930  0.020  1.080
 URG  CAS  HAS   aromatic  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
 URG  HAAB  CAA  HAAA  106.88  3.000
 URG  HAAB  CAA  HAA   109.19  3.000
 URG  HAAA  CAA  HAA   107.30  3.000
 URG  HAAB  CAA  NAY   112.91  3.000
 URG  HAAA  CAA  NAY   107.55  3.000
 URG  HAA   CAA  NAY   112.67  3.000
 URG  HNAY  NAY  CBI   120.13  3.000
 URG  HNAY  NAY  CAA   118.84  3.000
 URG  CBI   NAY  CAA   120.70  3.000
 URG  NBA   CBI  OAI   124.15  3.000
 URG  NBA   CBI  NAY   113.10  3.000
 URG  OAI   CBI  NAY   122.72  3.000
 URG  HNBA  NBA  CBG   115.90  3.000
 URG  HNBA  NBA  CBI   116.68  3.000
 URG  CBG   NBA  CBI   126.33  3.000
 URG  NAZ   CBG  NAE   127.56  3.000
 URG  NAZ   CBG  NBA   110.91  3.000
 URG  NAE   CBG  NBA   121.53  3.000
 URG  HNAE  NAE  CBG   111.07  3.000
 URG  HNAZ  NAZ  CAU   115.32  3.000
 URG  HNAZ  NAZ  CBG   114.13  3.000
 URG  CAU   NAZ  CBG   121.15  3.000
 URG  HAUA  CAU  HAU   106.27  3.000
 URG  HAUA  CAU  CAT   111.14  3.000
 URG  HAU   CAU  CAT   108.15  3.000
 URG  HAUA  CAU  NAZ   113.55  3.000
 URG  HAU   CAU  NAZ   106.31  3.000
 URG  CAT   CAU  NAZ   111.05  3.000
 URG  HATA  CAT  HAT   111.06  3.000
 URG  HATA  CAT  CAV   108.05  3.000
 URG  HAT   CAT  CAV   110.19  3.000
 URG  HATA  CAT  CAU   108.54  3.000
 URG  HAT   CAT  CAU   109.32  3.000
 URG  CAV   CAT  CAU   109.65  3.000
 URG  HAVA  CAV  HAV   112.60  3.000
 URG  HAVA  CAV  CBP   107.90  3.000
 URG  HAV   CAV  CBP   111.07  3.000
 URG  HAVA  CAV  CAT   106.16  3.000
 URG  HAV   CAV  CAT   107.97  3.000
 URG  CBP   CAV  CAT   111.06  3.000
 URG  HBP   CBP  CBL   107.94  3.000
 URG  HBP   CBP  NBC   105.92  3.000
 URG  CBL   CBP  NBC   109.80  3.000
 URG  HBP   CBP  CAV   104.49  3.000
 URG  CBL   CBP  CAV   112.28  3.000
 URG  NBC   CBP  CAV   115.80  3.000
 URG  HNBC  NBC  C     116.32  3.000
 URG  HNBC  NBC  CBP   113.97  3.000
 URG  C     NBC  CBP   126.79  3.000
 URG  CA    C    O     120.74  3.000
 URG  CA    C    NBC   114.45  3.000
 URG  O     C    NBC   124.79  3.000
 URG  HA    CA   N     111.94  3.000
 URG  HA    CA   CB    109.77  3.000
 URG  N     CA   CB    114.03  3.000
 URG  HA    CA   C     105.11  3.000
 URG  N     CA   C     107.87  3.000
 URG  CB    CA   C     107.62  3.000
 URG  HBB   CB   HBA   108.63  3.000
 URG  HBB   CB   HB    107.58  3.000
 URG  HBA   CB   HB    109.10  3.000
 URG  HBB   CB   CA    109.78  3.000
 URG  HBA   CB   CA    111.83  3.000
 URG  HB    CB   CA    109.82  3.000
 URG  HN    N    CBE   119.38  3.000
 URG  HN    N    CA    116.06  3.000
 URG  CBE   N    CA    122.95  3.000
 URG  OAF   CBE  CAB   121.91  3.000
 URG  OAF   CBE  N     122.51  3.000
 URG  CAB   CBE  N     115.10  3.000
 URG  HABB  CAB  HABA  107.83  3.000
 URG  HABB  CAB  HAB   107.57  3.000
 URG  HABA  CAB  HAB   110.59  3.000
 URG  HABB  CAB  CBE   112.08  3.000
 URG  HABA  CAB  CBE   109.54  3.000
 URG  HAB   CAB  CBE   109.21  3.000
 URG  NBR   CBL  OAL   123.06  3.000
 URG  NBR   CBL  CBP   117.65  3.000
 URG  OAL   CBL  CBP   119.20  3.000
 URG  CBQ   NBR  CAD   116.52  3.000
 URG  CBQ   NBR  CBL   119.71  3.000
 URG  CAD   NBR  CBL   123.47  3.000
 URG  HADB  CAD  HADA  105.68  3.000
 URG  HADB  CAD  HAD   109.77  3.000
 URG  HADA  CAD  HAD   108.62  3.000
 URG  HADB  CAD  NBR   111.22  3.000
 URG  HADA  CAD  NBR   109.00  3.000
 URG  HAD   CAD  NBR   112.31  3.000
 URG  HBQ   CBQ  CAX   104.42  3.000
 URG  HBQ   CBQ  CBK   103.60  3.000
 URG  CAX   CBQ  CBK   116.85  3.000
 URG  HBQ   CBQ  NBR   107.39  3.000
 URG  CAX   CBQ  NBR   112.12  3.000
 URG  CBK   CBQ  NBR   111.40  3.000
 URG  NBD   CBK  OAK   123.17  3.000
 URG  NBD   CBK  CBQ   117.72  3.000
 URG  OAK   CBK  CBQ   119.02  3.000
 URG  HNBD  NBD  CBO   116.55  3.000
 URG  HNBD  NBD  CBK   119.44  3.000
 URG  CBO   NBD  CBK   122.99  3.000
 URG  HBO   CBO  CAW   107.56  3.000
 URG  HBO   CBO  CBH   106.14  3.000
 URG  CAW   CBO  CBH   111.24  3.000
 URG  HBO   CBO  NBD   108.69  3.000
 URG  CAW   CBO  NBD   110.45  3.000
 URG  CBH   CBO  NBD   112.51  3.000
 URG  OAH   CBH  OAN   127.46  3.000
 URG  OAH   CBH  CBO   117.41  3.000
 URG  OAN   CBH  CBO   114.97  3.000
 URG  HAWA  CAW  HAW   104.35  3.000
 URG  HAWA  CAW  CBF   107.57  3.000
 URG  HAW   CAW  CBF   110.14  3.000
 URG  HAWA  CAW  CBO   108.80  3.000
 URG  HAW   CAW  CBO   110.57  3.000
 URG  CBF   CAW  CBO   114.82  3.000
 URG  OAG   CBF  OAM   126.37  3.000
 URG  OAG   CBF  CAW   117.02  3.000
 URG  OAM   CBF  CAW   116.61  3.000
 URG  HAXA  CAX  HAX   107.99  3.000
 URG  HAXA  CAX  CBM   110.60  3.000
 URG  HAX   CAX  CBM   111.58  3.000
 URG  HAXA  CAX  CBQ   105.96  3.000
 URG  HAX   CAX  CBQ   109.47  3.000
 URG  CBM   CAX  CBQ   111.05  3.000
 URG  CAS   CBM  CAR   118.03  3.000
 URG  CAS   CBM  CAX   120.21  3.000
 URG  CAR   CBM  CAX   121.39  3.000
 URG  HAR   CAR  CAP   119.21  3.000
 URG  HAR   CAR  CBM   118.77  3.000
 URG  CAP   CAR  CBM   120.98  3.000
 URG  HAP   CAP  CAO   121.04  3.000
 URG  HAP   CAP  CAR   118.62  3.000
 URG  CAO   CAP  CAR   119.78  3.000
 URG  HAO   CAO  CAQ   120.46  3.000
 URG  HAO   CAO  CAP   119.84  3.000
 URG  CAQ   CAO  CAP   119.17  3.000
 URG  HAQ   CAQ  CAS   121.38  3.000
 URG  HAQ   CAQ  CAO   117.68  3.000
 URG  CAS   CAQ  CAO   120.05  3.000
 URG  HAS   CAS  CAQ   120.29  3.000
 URG  HAS   CAS  CBM   118.58  3.000
 URG  CAQ   CAS  CBM   121.06  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
 URG  CONST_01  CAO   CAP  CAR  CBM     0.00   0.0  0
 URG  CONST_02  CAO   CAQ  CAS  CBM     0.00   0.0  0
 URG  CONST_03  CAQ   CAS  CBM  CAR     0.00   0.0  0
 URG  CONST_04  CAQ   CAO  CAP  CAR     0.00   0.0  0
 URG  CONST_05  CAS   CBM  CAR  CAP     0.00   0.0  0
 URG  CONST_06  CAS   CAQ  CAO  CAP     0.00   0.0  0
 URG  CONST_07  CAP   CAR  CBM  CAX   180.00   0.0  0
 URG  CONST_08  CAQ   CAS  CBM  CAX   180.00   0.0  0
 URG  CONST_09  HAS   CAS  CBM  CAR   180.00   0.0  0
 URG  CONST_10  HAO   CAO  CAP  CAR   180.00   0.0  0
 URG  CONST_11  HAR   CAR  CAP  CAO   180.00   0.0  0
 URG  CONST_12  HAP   CAP  CAR  CBM   180.00   0.0  0
 URG  CONST_13  HAQ   CAQ  CAS  CBM   180.00   0.0  0
 URG  CONST_15  OAI   CBI  NAY  CAA     0.00   0.0  0
 URG  CONST_19  CAD   NBR  CBL  CBP     0.00   0.0  0
 URG  CONST_20  CBQ   NBR  CBL  CBP   180.00   0.0  0
 URG  CONST_21  CAB   CBE  N    CA    180.00   0.0  0
 URG  CONST_22  OAF   CBE  N    CA      0.00   0.0  0
 URG  CONST_23  CAD   NBR  CBL  OAL   180.00   0.0  0
 URG  CONST_24  CBQ   NBR  CBL  OAL     0.00   0.0  0
 URG  CONST_25  CBO   NBD  CBK  CBQ   180.00   0.0  0
 URG  CONST_26  CBO   NBD  CBK  OAK     0.00   0.0  0
 URG  CONST_27  NBA   CBI  NAY  CAA   180.00   0.0  0
 URG  CONST_31  CAU   NAZ  CBG  NBA   180.00   0.0  0
 URG  CONST_32  CAU   NAZ  CBG  NAE     0.00   0.0  0
 URG  CONST_33  HNAY  NAY  CBI  OAI   180.00   0.0  0
 URG  CONST_34  HNBA  NBA  CBI  OAI   180.00   0.0  0
 URG  CONST_35  HNBC  NBC  C    O     180.00   0.0  0
 URG  CONST_36  HN    N    CBE  CAB     0.00   0.0  0
 URG  CONST_37  HNBD  NBD  CBK  CBQ     0.00   0.0  0
 URG  CONST_38  HNAE  NAE  CBG  NBA   180.00   0.0  0
 URG  Var_01    CAR   CBM  CAX  CBQ    89.38  30.0  2
 URG  Var_02    CAT   CAU  NAZ  CBG  -166.18  30.0  3
 URG  Var_03    CAV   CAT  CAU  NAZ   173.79  30.0  3
 URG  Var_04    CBP   CAV  CAT  CAU  -173.00  30.0  3
 URG  Var_05    OAM   CBF  CAW  CBO   -40.08  30.0  3
 URG  Var_06    HAA   CAA  NAY  CBI    67.30  30.0  3
 URG  Var_07    HAB   CAB  CBE  N     117.62  30.0  3
 URG  Var_08    HAD   CAD  NBR  CBL    45.41  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
 URG  chir_01  CBP  CAV  NBC  CBL  positiv
 URG  chir_02  CA   N    C    CB   negativ
 URG  chir_03  CBQ  NBR  CAX  CBK  negativ
 URG  chir_04  CBO  NBD  CBH  CAW  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
 URG  plan-1  CAX   0.020
 URG  plan-1  CBM   0.020
 URG  plan-1  CAR   0.020
 URG  plan-1  CAP   0.020
 URG  plan-1  CAO   0.020
 URG  plan-1  CAQ   0.020
 URG  plan-1  CAS   0.020
 URG  plan-1  HAR   0.020
 URG  plan-1  HAP   0.020
 URG  plan-1  HAO   0.020
 URG  plan-1  HAQ   0.020
 URG  plan-1  HAS   0.020
 URG  plan-2  CBO   0.020
 URG  plan-2  CBH   0.020
 URG  plan-2  OAN   0.020
 URG  plan-2  OAH   0.020
 URG  plan-3  CAW   0.020
 URG  plan-3  CBF   0.020
 URG  plan-3  OAM   0.020
 URG  plan-3  OAG   0.020
 URG  plan-4  CAA   0.020
 URG  plan-4  NAY   0.020
 URG  plan-4  CBI   0.020
 URG  plan-4  OAI   0.020
 URG  plan-4  NBA   0.020
 URG  plan-4  CBG   0.020
 URG  plan-4  NAE   0.020
 URG  plan-4  NAZ   0.020
 URG  plan-4  CAU   0.020
 URG  plan-4  HNAY  0.020
 URG  plan-4  HNBA  0.020
 URG  plan-4  HNAE  0.020
 URG  plan-4  HNAZ  0.020
 URG  plan-5  CBP   0.020
 URG  plan-5  NBC   0.020
 URG  plan-5  C     0.020
 URG  plan-5  O     0.020
 URG  plan-5  CA    0.020
 URG  plan-5  HNBC  0.020
 URG  plan-6  CA    0.020
 URG  plan-6  N     0.020
 URG  plan-6  CBE   0.020
 URG  plan-6  CAB   0.020
 URG  plan-6  OAF   0.020
 URG  plan-6  HN    0.020
 URG  plan-7  CBP   0.020
 URG  plan-7  CBL   0.020
 URG  plan-7  OAL   0.020
 URG  plan-7  NBR   0.020
 URG  plan-7  CAD   0.020
 URG  plan-7  CBQ   0.020
 URG  plan-8  CBQ   0.020
 URG  plan-8  CBK   0.020
 URG  plan-8  OAK   0.020
 URG  plan-8  NBD   0.020
 URG  plan-8  CBO   0.020
 URG  plan-8  HNBD  0.020

