# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 00:32:47 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: (2~{S})-2-[[(2~{S})-6-[2-[(6-fluoranylpyridin-3-yl)carbonylamino]ethyl-phenyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)N(CCNC(=O)c1ccc(F)nc1)c2ccccc2)C(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
 GBZ  GBZ  '(2~{S})-2-[[(2~{S})-6-[2-[(6-fluoranylpyridin-3-yl)carbonylamino]ethyl-phenyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid'  ligand  68  41  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GBZ
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
 GBZ  OBN  O  OC    -1  -0.635    9.3776   1.7379  -3.1448
 GBZ  CBA  C  C      0   0.410    8.6541   2.4661  -2.4313
 GBZ  OBO  O  O      0  -0.610    8.4684   3.6900  -2.5818
 GBZ  CAZ  C  CH2    0  -0.575    7.9368   1.7636  -1.2650
 GBZ  CAY  C  CH2    0  -0.445    7.0550   2.6529  -0.4027
 GBZ  CAW  C  CH1    0  -0.175    6.3784   1.9182   0.7564
 GBZ  CAX  C  C      0   0.401    5.6122   2.9274   1.6461
 GBZ  OBG  O  O      0  -0.605    4.3702   2.9399   1.5717
 GBZ  OBF  O  OC    -1  -0.624    6.3285   3.6717   2.3482
 GBZ  NAV  N  NH1    0  -0.668    5.5396   0.8623   0.2376
 GBZ  CAU  C  C      0   0.739    4.9701  -0.0404   1.0779
 GBZ  OBE  O  O      0  -0.566    5.3506  -0.1955   2.2353
 GBZ  N    N  NH1    0  -0.669    3.9375  -0.7589   0.5449
 GBZ  CA   C  CH1    0  -0.194    3.5687  -2.0228   1.1424
 GBZ  C    C  C      0   0.404    4.6664  -3.1103   1.0155
 GBZ  O    O  O     -1  -0.597    5.6398  -2.8700   0.2801
 GBZ  OXT  O  OC     0  -0.622    4.4580  -4.1539   1.6691
 GBZ  CB   C  CH2    0  -0.452    2.2564  -2.5150   0.5341
 GBZ  CAP  C  CH2    0  -0.402    1.0689  -1.6016   0.8105
 GBZ  CAO  C  CH2    0  -0.595   -0.2078  -2.1636   0.2029
 GBZ  CAN  C  C      0   0.559   -1.4422  -1.3597   0.5508
 GBZ  OBB  O  O      0  -0.486   -1.3795  -0.2820   1.1198
 GBZ  NAM  N  NT     0  -0.551   -2.6438  -1.9112   0.2200
 GBZ  CBJ  C  CR6    0   0.259   -2.7570  -3.1049  -0.5455
 GBZ  CBH  C  CR16   0  -0.254   -3.0777  -4.3018   0.0851
 GBZ  CBI  C  CR16   0  -0.258   -3.2146  -5.4631  -0.6615
 GBZ  CBK  C  CR16   0  -0.248   -3.0294  -5.4331  -2.0382
 GBZ  CBM  C  CR16   0  -0.259   -2.7115  -4.2373  -2.6675
 GBZ  CBL  C  CR16   0  -0.259   -2.5807  -3.0723  -1.9238
 GBZ  CAL  C  CH2    0  -0.372   -3.8752  -1.2344   0.5847
 GBZ  CAJ  C  CH2    0  -0.236   -4.3148  -0.2334  -0.4763
 GBZ  NAI  N  NH1    0  -0.662   -5.5572   0.3846  -0.0643
 GBZ  CAH  C  C      0   0.545   -6.2303   1.2330  -0.8529
 GBZ  OAK  O  O      0  -0.485   -5.8685   1.5172  -1.9862
 GBZ  CAE  C  CR6    0  -0.142   -7.4725   1.8287  -0.2769
 GBZ  CAD  C  CR16   0  -0.133   -8.4802   2.2604  -1.1406
 GBZ  CAC  C  CR16   0  -0.448   -9.6237   2.8343  -0.6260
 GBZ  CAA  C  CR6    0   0.592   -9.6826   2.9628   0.7527
 GBZ  FAB  F  F      0  -0.293  -10.7652   3.5141   1.2987
 GBZ  NAG  N  N      0  -0.422   -8.7555   2.5940   1.5888
 GBZ  CAF  C  CR16   0  -0.065   -7.6614   2.0326   1.0823
 GBZ  H2   H  HCH2   0   0.222    7.3518   0.9347  -1.6756
 GBZ  H3   H  HCH2   0   0.216    8.6971   1.2838  -0.6369
 GBZ  H4   H  HCH2   0   0.222    7.6501   3.4631   0.0201
 GBZ  H5   H  HCH2   0   0.206    6.2886   3.1327  -1.0216
 GBZ  H6   H  HCH1   0   0.215    7.1619   1.4597   1.3672
 GBZ  H8   H  HNH1   0   0.368    5.0323   1.0840  -0.6054
 GBZ  H9   H  HNH1   0   0.364    3.8746  -0.7454  -0.4625
 GBZ  H10  H  HCH1   0   0.226    3.3975  -1.8537   2.2094
 GBZ  H12  H  HCH2   0   0.215    2.3843  -2.6462  -0.5477
 GBZ  H13  H  HCH2   0   0.231    2.0507  -3.5079   0.9388
 GBZ  H14  H  HCH2   0   0.219    0.9484  -1.4941   1.8920
 GBZ  H15  H  HCH2   0   0.228    1.2638  -0.6018   0.4188
 GBZ  H16  H  HCH2   0   0.273   -0.1106  -2.2124  -0.8861
 GBZ  H17  H  HCH2   0   0.263   -0.3510  -3.1998   0.5234
 GBZ  H18  H  HCR6   0   0.266   -3.2119  -4.3222   1.1594
 GBZ  H19  H  HCR6   0   0.263   -3.4625  -6.3929  -0.1670
 GBZ  H20  H  HCR6   0   0.262   -3.1342  -6.3399  -2.6193
 GBZ  H21  H  HCR6   0   0.263   -2.5714  -4.2077  -3.7400
 GBZ  H22  H  HCR6   0   0.267   -2.3354  -2.1369  -2.4118
 GBZ  H23  H  HCH2   0   0.270   -4.6490  -1.9921   0.7216
 GBZ  H24  H  HCH2   0   0.267   -3.7394  -0.7315   1.5427
 GBZ  H25  H  HCH2   0   0.249   -3.5413   0.5262  -0.6110
 GBZ  H26  H  HCH2   0   0.242   -4.4492  -0.7399  -1.4352
 GBZ  H27  H  HNH1   0   0.414   -5.9489   0.1163   0.8244
 GBZ  H28  H  HCR6   0   0.289   -8.3708   2.1411  -2.2100
 GBZ  H29  H  HCR6   0   0.299  -10.4311   3.1719  -1.2601
 GBZ  H30  H  HCR6   0   0.280   -6.9012   1.7594   1.8053

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
 GBZ  CBK  CBI  aromatic  1.389  0.020  1.389
 GBZ  CBK  CBM  aromatic  1.388  0.020  1.388
 GBZ  CBI  CBH  aromatic  1.387  0.020  1.387
 GBZ  CBM  CBL  aromatic  1.388  0.020  1.388
 GBZ  OBG  CAX  deloc     1.244  0.020  1.244
 GBZ  OBO  CBA  deloc     1.247  0.020  1.247
 GBZ  CAX  OBF  deloc     1.249  0.020  1.249
 GBZ  CAX  CAW  single    1.548  0.020  1.548
 GBZ  CBA  OBN  deloc     1.250  0.020  1.250
 GBZ  CBA  CAZ  single    1.539  0.020  1.539
 GBZ  CBH  CBJ  aromatic  1.390  0.020  1.390
 GBZ  CBL  CBJ  aromatic  1.390  0.020  1.390
 GBZ  CAZ  CAY  single    1.521  0.020  1.521
 GBZ  CAY  CAW  single    1.530  0.020  1.530
 GBZ  CBJ  NAM  single    1.423  0.020  1.423
 GBZ  CAW  NAV  single    1.445  0.020  1.445
 GBZ  CAO  CAN  single    1.514  0.020  1.514
 GBZ  CAO  CAP  single    1.521  0.020  1.521
 GBZ  OBE  CAU  double    1.228  0.020  1.228
 GBZ  NAM  CAN  single    1.363  0.020  1.363
 GBZ  NAM  CAL  single    1.452  0.020  1.452
 GBZ  NAV  CAU  single    1.358  0.020  1.358
 GBZ  OAK  CAH  double    1.223  0.020  1.223
 GBZ  CAU  N    single    1.366  0.020  1.366
 GBZ  CAN  OBB  double    1.220  0.020  1.220
 GBZ  CAJ  CAL  single    1.524  0.020  1.524
 GBZ  CAJ  NAI  single    1.447  0.020  1.447
 GBZ  CAP  CB   single    1.523  0.020  1.523
 GBZ  CB   CA   single    1.528  0.020  1.528
 GBZ  N    CA   single    1.446  0.020  1.446
 GBZ  CAH  NAI  single    1.340  0.020  1.340
 GBZ  CAH  CAE  single    1.493  0.020  1.493
 GBZ  CAD  CAE  aromatic  1.396  0.020  1.396
 GBZ  CAD  CAC  aromatic  1.379  0.020  1.379
 GBZ  CA   C    single    1.550  0.020  1.550
 GBZ  CAE  CAF  aromatic  1.387  0.020  1.387
 GBZ  CAC  CAA  aromatic  1.386  0.020  1.386
 GBZ  C    O    deloc     1.243  0.020  1.243
 GBZ  C    OXT  deloc     1.249  0.020  1.249
 GBZ  CAF  NAG  aromatic  1.330  0.020  1.330
 GBZ  CAA  NAG  aromatic  1.302  0.020  1.302
 GBZ  CAA  FAB  single    1.332  0.020  1.332
 GBZ  CAZ  H2   single    0.970  0.020  1.090
 GBZ  CAZ  H3   single    0.970  0.020  1.090
 GBZ  CAY  H4   single    0.970  0.020  1.090
 GBZ  CAY  H5   single    0.970  0.020  1.090
 GBZ  CAW  H6   single    0.970  0.020  1.090
 GBZ  NAV  H8   single    0.890  0.020  1.040
 GBZ  N    H9   single    0.890  0.020  1.040
 GBZ  CA   H10  single    0.970  0.020  1.090
 GBZ  CB   H12  single    0.970  0.020  1.090
 GBZ  CB   H13  single    0.970  0.020  1.090
 GBZ  CAP  H14  single    0.970  0.020  1.090
 GBZ  CAP  H15  single    0.970  0.020  1.090
 GBZ  CAO  H16  single    0.970  0.020  1.090
 GBZ  CAO  H17  single    0.970  0.020  1.090
 GBZ  CBH  H18  single    0.930  0.020  1.080
 GBZ  CBI  H19  single    0.930  0.020  1.080
 GBZ  CBK  H20  single    0.930  0.020  1.080
 GBZ  CBM  H21  single    0.930  0.020  1.080
 GBZ  CBL  H22  single    0.930  0.020  1.080
 GBZ  CAL  H23  single    0.970  0.020  1.090
 GBZ  CAL  H24  single    0.970  0.020  1.090
 GBZ  CAJ  H25  single    0.970  0.020  1.090
 GBZ  CAJ  H26  single    0.970  0.020  1.090
 GBZ  NAI  H27  single    0.860  0.020  1.020
 GBZ  CAD  H28  single    0.930  0.020  1.080
 GBZ  CAC  H29  single    0.930  0.020  1.080
 GBZ  CAF  H30  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
 GBZ  CAZ  CBA  OBO  118.04  3.000
 GBZ  CAZ  CBA  OBN  115.87  3.000
 GBZ  OBO  CBA  OBN  126.08  3.000
 GBZ  H3   CAZ  H2   104.72  3.000
 GBZ  H3   CAZ  CAY  109.46  3.000
 GBZ  H2   CAZ  CAY  110.22  3.000
 GBZ  H3   CAZ  CBA  108.10  3.000
 GBZ  H2   CAZ  CBA  108.09  3.000
 GBZ  CAY  CAZ  CBA  115.66  3.000
 GBZ  H5   CAY  H4   105.98  3.000
 GBZ  H5   CAY  CAW  109.20  3.000
 GBZ  H4   CAY  CAW  107.72  3.000
 GBZ  H5   CAY  CAZ  109.97  3.000
 GBZ  H4   CAY  CAZ  109.75  3.000
 GBZ  CAW  CAY  CAZ  113.90  3.000
 GBZ  H6   CAW  NAV  108.06  3.000
 GBZ  H6   CAW  CAX  107.86  3.000
 GBZ  NAV  CAW  CAX  113.29  3.000
 GBZ  H6   CAW  CAY  107.90  3.000
 GBZ  NAV  CAW  CAY  109.61  3.000
 GBZ  CAX  CAW  CAY  109.95  3.000
 GBZ  OBF  CAX  OBG  126.88  3.000
 GBZ  OBF  CAX  CAW  115.32  3.000
 GBZ  OBG  CAX  CAW  117.78  3.000
 GBZ  H8   NAV  CAU  116.88  3.000
 GBZ  H8   NAV  CAW  115.57  3.000
 GBZ  CAU  NAV  CAW  120.46  3.000
 GBZ  N    CAU  OBE  122.37  3.000
 GBZ  N    CAU  NAV  115.15  3.000
 GBZ  OBE  CAU  NAV  122.48  3.000
 GBZ  H9   N    CA   114.10  3.000
 GBZ  H9   N    CAU  115.43  3.000
 GBZ  CA   N    CAU  119.43  3.000
 GBZ  H10  CA   CB   107.68  3.000
 GBZ  H10  CA   C    107.41  3.000
 GBZ  CB   CA   C    110.46  3.000
 GBZ  H10  CA   N    107.93  3.000
 GBZ  C    CA   N    113.50  3.000
 GBZ  CB   CA   N    109.64  3.000
 GBZ  OXT  C    O    126.99  3.000
 GBZ  OXT  C    CA   115.16  3.000
 GBZ  O    C    CA   117.85  3.000
 GBZ  H13  CB   H12  106.19  3.000
 GBZ  H13  CB   CAP  109.34  3.000
 GBZ  H12  CB   CAP  109.97  3.000
 GBZ  H13  CB   CA   107.89  3.000
 GBZ  H12  CB   CA   109.32  3.000
 GBZ  CAP  CB   CA   113.84  3.000
 GBZ  H15  CAP  H14  106.53  3.000
 GBZ  H15  CAP  CAO  110.18  3.000
 GBZ  H14  CAP  CAO  109.80  3.000
 GBZ  H15  CAP  CB   110.18  3.000
 GBZ  H14  CAP  CB   108.92  3.000
 GBZ  CAO  CAP  CB   111.11  3.000
 GBZ  H17  CAO  H16  105.12  3.000
 GBZ  H17  CAO  CAN  109.20  3.000
 GBZ  H16  CAO  CAN  108.95  3.000
 GBZ  H17  CAO  CAP  110.04  3.000
 GBZ  H16  CAO  CAP  109.84  3.000
 GBZ  CAN  CAO  CAP  113.35  3.000
 GBZ  NAM  CAN  OBB  121.05  3.000
 GBZ  OBB  CAN  CAO  122.30  3.000
 GBZ  NAM  CAN  CAO  116.63  3.000
 GBZ  CAL  NAM  CBJ  117.31  3.000
 GBZ  CAL  NAM  CAN  119.88  3.000
 GBZ  CBJ  NAM  CAN  122.71  3.000
 GBZ  CBL  CBJ  CBH  119.95  3.000
 GBZ  CBL  CBJ  NAM  120.26  3.000
 GBZ  CBH  CBJ  NAM  119.78  3.000
 GBZ  H18  CBH  CBI  120.39  3.000
 GBZ  H18  CBH  CBJ  119.66  3.000
 GBZ  CBI  CBH  CBJ  119.95  3.000
 GBZ  H19  CBI  CBK  120.13  3.000
 GBZ  H19  CBI  CBH  119.74  3.000
 GBZ  CBK  CBI  CBH  120.13  3.000
 GBZ  H20  CBK  CBM  120.04  3.000
 GBZ  H20  CBK  CBI  120.08  3.000
 GBZ  CBM  CBK  CBI  119.89  3.000
 GBZ  H21  CBM  CBL  119.73  3.000
 GBZ  H21  CBM  CBK  120.17  3.000
 GBZ  CBL  CBM  CBK  120.11  3.000
 GBZ  H22  CBL  CBM  120.31  3.000
 GBZ  H22  CBL  CBJ  119.72  3.000
 GBZ  CBM  CBL  CBJ  119.97  3.000
 GBZ  H24  CAL  H23  107.35  3.000
 GBZ  H24  CAL  CAJ  110.17  3.000
 GBZ  H23  CAL  CAJ  109.81  3.000
 GBZ  H24  CAL  NAM  109.28  3.000
 GBZ  H23  CAL  NAM  108.01  3.000
 GBZ  CAJ  CAL  NAM  112.09  3.000
 GBZ  H26  CAJ  H25  107.53  3.000
 GBZ  H26  CAJ  NAI  110.00  3.000
 GBZ  H25  CAJ  NAI  110.24  3.000
 GBZ  H26  CAJ  CAL  110.00  3.000
 GBZ  H25  CAJ  CAL  109.78  3.000
 GBZ  NAI  CAJ  CAL  109.26  3.000
 GBZ  H27  NAI  CAH  119.50  3.000
 GBZ  H27  NAI  CAJ  118.11  3.000
 GBZ  CAH  NAI  CAJ  122.29  3.000
 GBZ  CAE  CAH  OAK  120.72  3.000
 GBZ  CAE  CAH  NAI  116.34  3.000
 GBZ  OAK  CAH  NAI  122.94  3.000
 GBZ  CAF  CAE  CAD  117.55  3.000
 GBZ  CAF  CAE  CAH  123.35  3.000
 GBZ  CAD  CAE  CAH  119.04  3.000
 GBZ  H28  CAD  CAC  119.92  3.000
 GBZ  H28  CAD  CAE  120.31  3.000
 GBZ  CAC  CAD  CAE  119.77  3.000
 GBZ  H29  CAC  CAA  121.53  3.000
 GBZ  H29  CAC  CAD  122.04  3.000
 GBZ  CAA  CAC  CAD  116.43  3.000
 GBZ  NAG  CAA  FAB  115.65  3.000
 GBZ  FAB  CAA  CAC  118.73  3.000
 GBZ  NAG  CAA  CAC  125.62  3.000
 GBZ  CAF  NAG  CAA  117.45  3.000
 GBZ  H30  CAF  NAG  115.42  3.000
 GBZ  H30  CAF  CAE  121.39  3.000
 GBZ  NAG  CAF  CAE  123.17  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
 GBZ  CONST_01  CBK  CBI  CBH  CBJ     0.00   0.0  0
 GBZ  CONST_02  CBK  CBM  CBL  CBJ     0.00   0.0  0
 GBZ  CONST_03  CBM  CBK  CBI  CBH     0.00   0.0  0
 GBZ  CONST_04  CBM  CBL  CBJ  CBH     0.00   0.0  0
 GBZ  CONST_05  CBL  CBM  CBK  CBI     0.00   0.0  0
 GBZ  CONST_06  CBL  CBJ  CBH  CBI     0.00   0.0  0
 GBZ  CONST_07  CAA  CAC  CAD  CAE     0.00   0.0  0
 GBZ  CONST_08  CAA  NAG  CAF  CAE     0.00   0.0  0
 GBZ  CONST_09  NAG  CAF  CAE  CAD     0.00   0.0  0
 GBZ  CONST_10  NAG  CAA  CAC  CAD     0.00   0.0  0
 GBZ  CONST_11  CAF  CAE  CAD  CAC     0.00   0.0  0
 GBZ  CONST_12  CAF  NAG  CAA  CAC     0.00   0.0  0
 GBZ  CONST_13  CBI  CBH  CBJ  NAM   180.00   0.0  0
 GBZ  CONST_14  CBM  CBL  CBJ  NAM   180.00   0.0  0
 GBZ  CONST_15  CAC  CAD  CAE  CAH   180.00   0.0  0
 GBZ  CONST_16  NAG  CAF  CAE  CAH   180.00   0.0  0
 GBZ  CONST_17  FAB  CAA  CAC  CAD   180.00   0.0  0
 GBZ  CONST_18  CAF  NAG  CAA  FAB   180.00   0.0  0
 GBZ  CONST_19  H19  CBI  CBH  CBJ   180.00   0.0  0
 GBZ  CONST_20  H21  CBM  CBL  CBJ   180.00   0.0  0
 GBZ  CONST_21  H20  CBK  CBI  CBH   180.00   0.0  0
 GBZ  CONST_22  H22  CBL  CBJ  CBH   180.00   0.0  0
 GBZ  CONST_23  H18  CBH  CBI  CBK   180.00   0.0  0
 GBZ  CONST_24  H29  CAC  CAD  CAE   180.00   0.0  0
 GBZ  CONST_25  H30  CAF  CAE  CAD   180.00   0.0  0
 GBZ  CONST_26  H28  CAD  CAC  CAA   180.00   0.0  0
 GBZ  CONST_31  CBJ  NAM  CAN  CAO     0.00   0.0  0
 GBZ  CONST_32  CBJ  NAM  CAN  OBB   180.00   0.0  0
 GBZ  CONST_33  CAE  CAH  NAI  CAJ   180.00   0.0  0
 GBZ  CONST_34  H27  NAI  CAH  CAE     0.00   0.0  0
 GBZ  CONST_37  CAL  NAM  CAN  CAO   180.00   0.0  0
 GBZ  CONST_38  CAL  NAM  CAN  OBB     0.00   0.0  0
 GBZ  CONST_39  OAK  CAH  NAI  CAJ     0.00   0.0  0
 GBZ  CONST_42  H8   NAV  CAU  OBE   180.00   0.0  0
 GBZ  Var_01    CAD  CAE  CAH  NAI  -154.56  30.0  2
 GBZ  Var_02    CAJ  CAL  NAM  CBJ   -88.68  30.0  3
 GBZ  Var_03    CAY  CAZ  CBA  OBN  -179.83  30.0  3
 GBZ  Var_04    CAW  CAY  CAZ  CBA  -179.14  30.0  3
 GBZ  Var_05    CAO  CAP  CB   CA   -178.82  30.0  1
 GBZ  Var_06    CAN  CAO  CAP  CB    174.89  30.0  1
 GBZ  Var_07    NAM  CAN  CAO  CAP  -170.13  30.0  3
 GBZ  Var_08    NAI  CAJ  CAL  NAM   178.89  30.0  2
 GBZ  Var_09    CAH  NAI  CAJ  CAL  -174.81  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
 GBZ  chir_01  CAW  CAX  CAY  NAV  positiv
 GBZ  chir_02  CA   N    CB   C    negativ

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
 GBZ  plan-1  NAM  0.020
 GBZ  plan-1  CBJ  0.020
 GBZ  plan-1  CBH  0.020
 GBZ  plan-1  CBI  0.020
 GBZ  plan-1  CBK  0.020
 GBZ  plan-1  CBM  0.020
 GBZ  plan-1  CBL  0.020
 GBZ  plan-1  H18  0.020
 GBZ  plan-1  H19  0.020
 GBZ  plan-1  H20  0.020
 GBZ  plan-1  H21  0.020
 GBZ  plan-1  H22  0.020
 GBZ  plan-2  OBN  0.020
 GBZ  plan-2  CBA  0.020
 GBZ  plan-2  OBO  0.020
 GBZ  plan-2  CAZ  0.020
 GBZ  plan-3  CAW  0.020
 GBZ  plan-3  CAX  0.020
 GBZ  plan-3  OBG  0.020
 GBZ  plan-3  OBF  0.020
 GBZ  plan-4  CA   0.020
 GBZ  plan-4  C    0.020
 GBZ  plan-4  O    0.020
 GBZ  plan-4  OXT  0.020
 GBZ  plan-5  CAH  0.020
 GBZ  plan-5  CAE  0.020
 GBZ  plan-5  CAD  0.020
 GBZ  plan-5  CAC  0.020
 GBZ  plan-5  CAA  0.020
 GBZ  plan-5  FAB  0.020
 GBZ  plan-5  NAG  0.020
 GBZ  plan-5  CAF  0.020
 GBZ  plan-5  H28  0.020
 GBZ  plan-5  H29  0.020
 GBZ  plan-5  H30  0.020
 GBZ  plan-6  CAW  0.020
 GBZ  plan-6  NAV  0.020
 GBZ  plan-6  CAU  0.020
 GBZ  plan-6  OBE  0.020
 GBZ  plan-6  N    0.020
 GBZ  plan-6  CA   0.020
 GBZ  plan-6  H8   0.020
 GBZ  plan-6  H9   0.020
 GBZ  plan-7  CAO  0.020
 GBZ  plan-7  CAN  0.020
 GBZ  plan-7  OBB  0.020
 GBZ  plan-7  NAM  0.020
 GBZ  plan-7  CBJ  0.020
 GBZ  plan-7  CAL  0.020
 GBZ  plan-8  CAJ  0.020
 GBZ  plan-8  NAI  0.020
 GBZ  plan-8  CAH  0.020
 GBZ  plan-8  OAK  0.020
 GBZ  plan-8  CAE  0.020
 GBZ  plan-8  H27  0.020

