# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 01:24:35 2021
#   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  71  41  .  2021-08-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  OH1   0  -0.596  14.6810  48.1399  39.2957
 GBZ  CBA  C  C     0   0.560  14.3411  47.6510  40.4837
 GBZ  OBO  O  O     0  -0.443  13.2317  47.7505  40.9447
 GBZ  CAZ  C  CH2   0  -0.588  15.5033  46.9716  41.1547
 GBZ  CAY  C  CH2   0  -0.493  15.1314  46.3773  42.5061
 GBZ  CAW  C  CH1   0  -0.161  16.3025  45.7653  43.2836
 GBZ  CAX  C  C     0   0.541  16.9166  44.6233  42.4926
 GBZ  OBG  O  O     0  -0.447  16.4663  43.5043  42.5160
 GBZ  OBF  O  OH1   0  -0.580  17.9316  44.9906  41.7286
 GBZ  NAV  N  NH1   0  -0.698  17.2680  46.7761  43.6190
 GBZ  CAU  C  C     0   0.781  18.3365  46.4428  44.3964
 GBZ  OBE  O  O     0  -0.541  18.5661  45.2759  44.6996
 GBZ  N    N  NH1   0  -0.693  19.1156  47.4773  44.7870
 GBZ  CA   C  CH1   0  -0.193  20.3119  47.2732  45.5607
 GBZ  C    C  C     0   0.523  20.6544  48.5621  46.2818
 GBZ  O    O  O     0  -0.441  20.1399  49.6282  46.0418
 GBZ  OXT  O  OH1   0  -0.613  21.6195  48.3871  47.1610
 GBZ  CB   C  CH2   0  -0.432  21.5199  46.8211  44.7180
 GBZ  CAP  C  CH2   0  -0.445  21.9791  47.8622  43.7039
 GBZ  CAO  C  CH2   0  -0.588  23.1369  47.4260  42.8050
 GBZ  CAN  C  C     0   0.568  24.4821  47.4274  43.5013
 GBZ  OBB  O  O     0  -0.491  24.5851  47.1687  44.6931
 GBZ  NAM  N  NT    0  -0.538  25.5792  47.7096  42.7495
 GBZ  CBJ  C  CR6   0   0.237  25.5200  48.0213  41.3614
 GBZ  CBH  C  CR16  0  -0.248  25.5978  46.9991  40.4226
 GBZ  CBI  C  CR16  0  -0.259  25.5744  47.2999  39.0681
 GBZ  CBK  C  CR16  0  -0.247  25.4799  48.6208  38.6487
 GBZ  CBM  C  CR16  0  -0.259  25.4081  49.6412  39.5875
 GBZ  CBL  C  CR16  0  -0.256  25.4298  49.3442  40.9435
 GBZ  CAL  C  CH2   0  -0.349  26.9054  47.6781  43.3515
 GBZ  CAJ  C  CH2   0  -0.284  27.4011  49.0485  43.7986
 GBZ  NAI  N  NH1   0  -0.630  26.5296  49.6375  44.7879
 GBZ  CAH  C  C     0   0.524  25.9820  50.8562  44.6863
 GBZ  OAK  O  O     0  -0.483  26.2400  51.6551  43.7964
 GBZ  CAE  C  CR6   0  -0.144  24.9924  51.2135  45.7488
 GBZ  CAD  C  CR16  0  -0.118  24.8386  52.5488  46.1243
 GBZ  CAC  C  CR16  0  -0.459  23.8896  52.8921  47.0641
 GBZ  CAA  C  CR6   0   0.655  23.1064  51.8640  47.5620
 GBZ  FAB  F  F     0  -0.283  22.1666  52.1397  48.4567
 GBZ  NAG  N  N     0  -0.519  23.2104  50.6104  47.2158
 GBZ  CAF  C  CR16  0  -0.026  24.1444  50.2820  46.3228
 GBZ  H1   H  HOH1  0   0.480  13.9157  48.5650  38.8804
 GBZ  H2   H  HCH2  0   0.289  15.8766  46.2048  40.4711
 GBZ  H3   H  HCH2  0   0.285  16.3135  47.7005  41.2446
 GBZ  H4   H  HCH2  0   0.271  14.6859  47.1435  43.1445
 GBZ  H5   H  HCH2  0   0.271  14.3724  45.6046  42.3797
 GBZ  H6   H  HCH1  0   0.290  15.8785  45.3096  44.1845
 GBZ  H7   H  HOH1  0   0.481  18.2501  44.2290  41.2210
 GBZ  H8   H  HNH1  0   0.399  16.9779  47.7397  43.5646
 GBZ  H9   H  HNH1  0   0.395  18.8935  48.4156  44.4933
 GBZ  H10  H  HCH1  0   0.296  20.1226  46.5018  46.3123
 GBZ  H11  H  HOH1  0   0.491  22.0284  49.2544  47.4146
 GBZ  H12  H  HCH2  0   0.243  21.2284  45.9060  44.1974
 GBZ  H13  H  HCH2  0   0.255  22.3324  46.5541  45.3897
 GBZ  H14  H  HCH2  0   0.228  22.2570  48.7973  44.1992
 GBZ  H15  H  HCH2  0   0.242  21.1402  48.1086  43.0486
 GBZ  H16  H  HCH2  0   0.275  23.1558  48.0677  41.9251
 GBZ  H17  H  HCH2  0   0.278  22.9581  46.4127  42.4272
 GBZ  H18  H  HCR6  0   0.266  25.6731  45.9710  40.7545
 GBZ  H19  H  HCR6  0   0.264  25.6297  46.5017  38.3399
 GBZ  H20  H  HCR6  0   0.262  25.4620  48.8528  37.5919
 GBZ  H21  H  HCR6  0   0.263  25.3328  50.6718  39.2662
 GBZ  H22  H  HCR6  0   0.269  25.3675  50.1388  41.6761
 GBZ  H23  H  HCH2  0   0.267  26.8959  46.9888  44.1943
 GBZ  H24  H  HCH2  0   0.273  27.6095  47.2793  42.6201
 GBZ  H25  H  HCH2  0   0.264  28.4091  48.9319  44.2044
 GBZ  H26  H  HCH2  0   0.258  27.4739  49.7300  42.9530
 GBZ  H27  H  HNH1  0   0.408  26.3441  49.0877  45.6113
 GBZ  H28  H  HCR6  0   0.296  25.4662  53.3147  45.6894
 GBZ  H29  H  HCR6  0   0.307  23.7498  53.9124  47.3912
 GBZ  H30  H  HCR6  0   0.294  24.1831  49.2342  46.0474

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  1.388  0.020  1.388
 GBZ  CBM  CBL  aromatic  1.388  0.020  1.388
 GBZ  OBG  CAX  double    1.206  0.020  1.206
 GBZ  OBO  CBA  double    1.206  0.020  1.206
 GBZ  CAX  OBF  single    1.322  0.020  1.322
 GBZ  CAX  CAW  single    1.519  0.020  1.519
 GBZ  CBA  OBN  single    1.329  0.020  1.329
 GBZ  CBA  CAZ  single    1.504  0.020  1.504
 GBZ  CBH  CBJ  aromatic  1.390  0.020  1.390
 GBZ  CBL  CBJ  aromatic  1.390  0.020  1.390
 GBZ  CAZ  CAY  single    1.522  0.020  1.522
 GBZ  CAY  CAW  single    1.533  0.020  1.533
 GBZ  CBJ  NAM  single    1.424  0.020  1.424
 GBZ  CAW  NAV  single    1.438  0.020  1.438
 GBZ  CAO  CAN  single    1.515  0.020  1.515
 GBZ  CAO  CAP  single    1.529  0.020  1.529
 GBZ  OBE  CAU  double    1.227  0.020  1.227
 GBZ  NAM  CAN  single    1.359  0.020  1.359
 GBZ  NAM  CAL  single    1.457  0.020  1.457
 GBZ  NAV  CAU  single    1.363  0.020  1.363
 GBZ  OAK  CAH  double    1.223  0.020  1.223
 GBZ  CAU  N    single    1.353  0.020  1.353
 GBZ  CAN  OBB  double    1.224  0.020  1.224
 GBZ  CAJ  CAL  single    1.524  0.020  1.524
 GBZ  CAJ  NAI  single    1.444  0.020  1.444
 GBZ  CAP  CB   single    1.524  0.020  1.524
 GBZ  CB   CA   single    1.541  0.020  1.541
 GBZ  N    CA   single    1.439  0.020  1.439
 GBZ  CAH  NAI  single    1.340  0.020  1.340
 GBZ  CAH  CAE  single    1.495  0.020  1.495
 GBZ  CAD  CAE  aromatic  1.396  0.020  1.396
 GBZ  CAD  CAC  aromatic  1.379  0.020  1.379
 GBZ  CA   C    single    1.516  0.020  1.516
 GBZ  CAE  CAF  aromatic  1.384  0.020  1.384
 GBZ  CAC  CAA  aromatic  1.385  0.020  1.385
 GBZ  C    O    double    1.208  0.020  1.208
 GBZ  C    OXT  single    1.317  0.020  1.317
 GBZ  CAF  NAG  aromatic  1.333  0.020  1.333
 GBZ  CAA  NAG  aromatic  1.305  0.020  1.305
 GBZ  CAA  FAB  single    1.327  0.020  1.327
 GBZ  OBN  H1   single    0.850  0.020  0.980
 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  OBF  H7   single    0.850  0.020  0.980
 GBZ  NAV  H8   single    0.890  0.020  1.040
 GBZ  N    H9   single    0.860  0.020  1.020
 GBZ  CA   H10  single    0.970  0.020  1.090
 GBZ  OXT  H11  single    0.850  0.020  0.980
 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  H1   OBN  CBA  110.03  3.000
 GBZ  CAZ  CBA  OBO  125.29  3.000
 GBZ  CAZ  CBA  OBN  111.55  3.000
 GBZ  OBO  CBA  OBN  123.16  3.000
 GBZ  H3   CAZ  H2   105.43  3.000
 GBZ  H3   CAZ  CAY  111.61  3.000
 GBZ  H2   CAZ  CAY  111.39  3.000
 GBZ  H3   CAZ  CBA  107.94  3.000
 GBZ  H2   CAZ  CBA  107.56  3.000
 GBZ  CAY  CAZ  CBA  112.55  3.000
 GBZ  H5   CAY  H4   106.31  3.000
 GBZ  H5   CAY  CAW  107.91  3.000
 GBZ  H4   CAY  CAW  107.17  3.000
 GBZ  H5   CAY  CAZ  110.11  3.000
 GBZ  H4   CAY  CAZ  110.16  3.000
 GBZ  CAW  CAY  CAZ  114.79  3.000
 GBZ  H6   CAW  NAV  111.14  3.000
 GBZ  H6   CAW  CAX  105.79  3.000
 GBZ  NAV  CAW  CAX  112.25  3.000
 GBZ  H6   CAW  CAY  106.71  3.000
 GBZ  NAV  CAW  CAY  110.53  3.000
 GBZ  CAX  CAW  CAY  110.18  3.000
 GBZ  OBF  CAX  OBG  123.73  3.000
 GBZ  OBF  CAX  CAW  113.73  3.000
 GBZ  OBG  CAX  CAW  122.43  3.000
 GBZ  H7   OBF  CAX  109.67  3.000
 GBZ  H8   NAV  CAU  119.36  3.000
 GBZ  H8   NAV  CAW  117.80  3.000
 GBZ  CAU  NAV  CAW  119.20  3.000
 GBZ  N    CAU  OBE  123.24  3.000
 GBZ  N    CAU  NAV  115.42  3.000
 GBZ  OBE  CAU  NAV  121.34  3.000
 GBZ  H9   N    CA   118.15  3.000
 GBZ  H9   N    CAU  120.06  3.000
 GBZ  CA   N    CAU  121.70  3.000
 GBZ  H10  CA   CB   107.74  3.000
 GBZ  H10  CA   C    108.18  3.000
 GBZ  CB   CA   C    109.42  3.000
 GBZ  H10  CA   N    109.01  3.000
 GBZ  C    CA   N    108.84  3.000
 GBZ  CB   CA   N    113.53  3.000
 GBZ  OXT  C    O    124.19  3.000
 GBZ  OXT  C    CA   111.72  3.000
 GBZ  O    C    CA   124.03  3.000
 GBZ  H11  OXT  C    110.89  3.000
 GBZ  H13  CB   H12  106.75  3.000
 GBZ  H13  CB   CAP  110.71  3.000
 GBZ  H12  CB   CAP  109.60  3.000
 GBZ  H13  CB   CA   108.66  3.000
 GBZ  H12  CB   CA   107.29  3.000
 GBZ  CAP  CB   CA   113.55  3.000
 GBZ  H15  CAP  H14  105.89  3.000
 GBZ  H15  CAP  CAO  107.04  3.000
 GBZ  H14  CAP  CAO  108.52  3.000
 GBZ  H15  CAP  CB   108.77  3.000
 GBZ  H14  CAP  CB   111.05  3.000
 GBZ  CAO  CAP  CB   115.10  3.000
 GBZ  H17  CAO  H16  105.61  3.000
 GBZ  H17  CAO  CAN  107.71  3.000
 GBZ  H16  CAO  CAN  110.81  3.000
 GBZ  H17  CAO  CAP  110.05  3.000
 GBZ  H16  CAO  CAP  108.66  3.000
 GBZ  CAN  CAO  CAP  113.70  3.000
 GBZ  NAM  CAN  OBB  120.96  3.000
 GBZ  OBB  CAN  CAO  121.48  3.000
 GBZ  NAM  CAN  CAO  117.56  3.000
 GBZ  CAL  NAM  CBJ  116.44  3.000
 GBZ  CAL  NAM  CAN  120.11  3.000
 GBZ  CBJ  NAM  CAN  123.44  3.000
 GBZ  CBL  CBJ  CBH  120.03  3.000
 GBZ  CBL  CBJ  NAM  120.27  3.000
 GBZ  CBH  CBJ  NAM  119.67  3.000
 GBZ  H18  CBH  CBI  120.41  3.000
 GBZ  H18  CBH  CBJ  119.67  3.000
 GBZ  CBI  CBH  CBJ  119.92  3.000
 GBZ  H19  CBI  CBK  120.12  3.000
 GBZ  H19  CBI  CBH  119.74  3.000
 GBZ  CBK  CBI  CBH  120.13  3.000
 GBZ  H20  CBK  CBM  120.12  3.000
 GBZ  H20  CBK  CBI  119.99  3.000
 GBZ  CBM  CBK  CBI  119.89  3.000
 GBZ  H21  CBM  CBL  119.66  3.000
 GBZ  H21  CBM  CBK  120.18  3.000
 GBZ  CBL  CBM  CBK  120.15  3.000
 GBZ  H22  CBL  CBM  120.20  3.000
 GBZ  H22  CBL  CBJ  119.92  3.000
 GBZ  CBM  CBL  CBJ  119.88  3.000
 GBZ  H24  CAL  H23  107.05  3.000
 GBZ  H24  CAL  CAJ  108.39  3.000
 GBZ  H23  CAL  CAJ  110.17  3.000
 GBZ  H24  CAL  NAM  108.57  3.000
 GBZ  H23  CAL  NAM  109.00  3.000
 GBZ  CAJ  CAL  NAM  113.44  3.000
 GBZ  H26  CAJ  H25  107.07  3.000
 GBZ  H26  CAJ  NAI  108.49  3.000
 GBZ  H25  CAJ  NAI  110.23  3.000
 GBZ  H26  CAJ  CAL  110.90  3.000
 GBZ  H25  CAJ  CAL  108.24  3.000
 GBZ  NAI  CAJ  CAL  111.80  3.000
 GBZ  H27  NAI  CAH  118.90  3.000
 GBZ  H27  NAI  CAJ  116.64  3.000
 GBZ  CAH  NAI  CAJ  124.45  3.000
 GBZ  CAE  CAH  OAK  120.03  3.000
 GBZ  CAE  CAH  NAI  115.71  3.000
 GBZ  OAK  CAH  NAI  124.26  3.000
 GBZ  CAF  CAE  CAD  117.69  3.000
 GBZ  CAF  CAE  CAH  122.64  3.000
 GBZ  CAD  CAE  CAH  119.52  3.000
 GBZ  H28  CAD  CAC  119.81  3.000
 GBZ  H28  CAD  CAE  120.36  3.000
 GBZ  CAC  CAD  CAE  119.83  3.000
 GBZ  H29  CAC  CAA  121.26  3.000
 GBZ  H29  CAC  CAD  122.03  3.000
 GBZ  CAA  CAC  CAD  116.70  3.000
 GBZ  NAG  CAA  FAB  115.79  3.000
 GBZ  FAB  CAA  CAC  119.26  3.000
 GBZ  NAG  CAA  CAC  124.95  3.000
 GBZ  CAF  NAG  CAA  118.04  3.000
 GBZ  H30  CAF  NAG  115.67  3.000
 GBZ  H30  CAF  CAE  121.55  3.000
 GBZ  NAG  CAF  CAE  122.76  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_35  OBE  CAU  NAV  CAW     0.00   0.0  0
 GBZ  CONST_36  CA   N    CAU  OBE     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_40  N    CAU  NAV  CAW   180.00   0.0  0
 GBZ  CONST_41  CA   N    CAU  NAV   180.00   0.0  0
 GBZ  CONST_42  H8   NAV  CAU  OBE   180.00   0.0  0
 GBZ  CONST_43  H9   N    CAU  OBE   180.00   0.0  0
 GBZ  CONST_44  H1   OBN  CBA  OBO     0.00   0.0  0
 GBZ  CONST_45  H7   OBF  CAX  CAW   180.00   0.0  0
 GBZ  Var_01    CAD  CAE  CAH  NAI   150.31  30.0  2
 GBZ  Var_02    CAJ  CAL  NAM  CBJ    84.79  30.0  3
 GBZ  Var_03    CAY  CAZ  CBA  OBN  -178.81  30.0  3
 GBZ  Var_04    CAW  CAY  CAZ  CBA  -175.56  30.0  3
 GBZ  Var_05    CAO  CAP  CB   CA   -177.39  30.0  1
 GBZ  Var_06    CAN  CAO  CAP  CB    -75.46  30.0  2
 GBZ  Var_07    NAM  CAN  CAO  CAP  -148.32  30.0  3
 GBZ  Var_08    NAI  CAJ  CAL  NAM    60.23  30.0  1
 GBZ  Var_09    CAH  NAI  CAJ  CAL  -126.22  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-2  H1   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-3  H7   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-4  H11  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

