# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  9 08:51:12 2022
#   Inital geometry file: a 192 line input string
#   Ligand name: 1-{2-[3,5-dicyclopropyl-4-(4-{[(6-fluoroquinoline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1(CCCCC1)NC(=O)Cc2cc(C3CC3)c(n4cc(CNC(=O)c5ccc6cc(F)ccc6n5)nn4)c(c2)C7CC7
#
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
 ZLG  ZLG  "antabactin"
  ligand  79  45  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZLG
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
 ZLG  CAA  C  CR16   0  -0.487   -3.9518   7.9567  13.1803
 ZLG  CAB  C  CR6    0   0.551   -3.7611   7.2081  14.3015
 ZLG  CAC  C  CR16   0  -0.407   -4.6704   7.1960  15.3735
 ZLG  CAD  C  CR16   0  -0.274   -5.7955   7.9669  15.3004
 ZLG  CAE  C  CR66   0   0.214   -6.0434   8.7647  14.1595
 ZLG  CAF  C  CR66   0   0.111   -5.1118   8.7550  13.0913
 ZLG  CAG  C  CR16   0  -0.186   -5.4037   9.5553  11.9662
 ZLG  CAI  C  CR6    0   0.097   -7.4205  10.2214  13.0526
 ZLG  CAJ  C  CR16   0  -0.285   -6.5581  10.2840  11.9382
 ZLG  CAK  C  C      0   0.525   -8.7360  10.9544  13.0145
 ZLG  CAN  C  CH2    0  -0.377  -10.8175  11.2112  14.2886
 ZLG  CAQ  C  CR5    0   0.155  -11.5774   9.9226  14.2955
 ZLG  CAR  C  CR15   0  -0.086  -11.2498   8.7535  13.6620
 ZLG  CAT  C  CR6    0   0.176  -12.2559   6.5149  13.7084
 ZLG  CAU  C  CR6    0   0.259  -12.8763   6.1189  12.5281
 ZLG  CAV  C  CR6    0   0.160  -11.5664   5.6282  14.5422
 ZLG  CAW  C  CR16   0  -0.407  -11.4704   4.3084  14.1382
 ZLG  CAX  C  CR6    0   0.133  -12.0148   3.8842  12.9267
 ZLG  CAY  C  CR16   0  -0.461  -12.7408   4.7791  12.1566
 ZLG  CAZ  C  CH1    0  -0.375  -13.5872   7.1031  11.6790
 ZLG  CBA  C  CH2    0  -0.473  -14.5855   6.6801  10.6388
 ZLG  CBB  C  CH2    0  -0.467  -13.2590   7.2046  10.2095
 ZLG  CBC  C  CH1    0  -0.302  -10.9464   6.1251  15.8000
 ZLG  CBD  C  CH2    0  -0.478   -9.5972   6.7904  15.7759
 ZLG  CBE  C  CH2    0  -0.490   -9.7623   5.4504  16.4184
 ZLG  CBF  C  CH2    0  -0.627  -11.6938   2.5060  12.4234
 ZLG  CBG  C  C      0   0.532  -10.2453   2.4025  11.9326
 ZLG  CBJ  C  CT     0   0.001   -8.4442   3.6665  10.7731
 ZLG  CBK  C  CH2    0  -0.442   -7.8225   5.1374  12.7552
 ZLG  CBL  C  CH2    0  -0.406   -7.4781   3.8917  11.9446
 ZLG  CBM  C  CH2    0  -0.461   -8.4686   4.9377   9.9046
 ZLG  CBN  C  CH2    0  -0.446   -8.7876   6.2094  10.6899
 ZLG  CBO  C  CH2    0  -0.441   -7.8506   6.3847  11.8782
 ZLG  CBP  C  C      0   0.434   -8.0280   2.4810   9.8439
 ZLG  FBS  F  F      0  -0.307   -2.6666   6.4455  14.4074
 ZLG  NAH  N  N      0  -0.470   -7.1702   9.5025  14.1145
 ZLG  NAL  N  NH1    0  -0.637   -9.4044  10.9399  14.1783
 ZLG  NAO  N  N      0  -0.101  -13.0803   8.4801  14.8510
 ZLG  NAP  N  N      0  -0.318  -12.7035   9.7032  15.0075
 ZLG  NAS  N  NR5    0  -0.365  -12.2111   7.8956  14.0391
 ZLG  NBH  N  NH1    0  -0.641   -9.8012   3.4741  11.2683
 ZLG  OAM  O  O      0  -0.457   -9.1323  11.4792  11.9865
 ZLG  OBI  O  O      0  -0.497   -9.5781   1.3997  12.1454
 ZLG  OBQ  O  O      0  -0.588   -6.8578   2.0687   9.9491
 ZLG  OBR  O  OC    -1  -0.605   -8.8883   2.0962   9.0311
 ZLG  H1   H  HCR6   0   0.287   -3.2339   7.9433  12.3697
 ZLG  H2   H  HCR6   0   0.291   -4.4701   6.5797  16.2402
 ZLG  H3   H  HCR6   0   0.282   -6.5136   7.9758  16.1099
 ZLG  H4   H  HCR6   0   0.279   -4.7139   9.5791  11.1317
 ZLG  H5   H  HCR6   0   0.276   -6.8132  10.8960  11.0853
 ZLG  H6   H  HCH2   0   0.274  -11.1198  11.8499  13.4589
 ZLG  H7   H  HCH2   0   0.279  -11.0191  11.7640  15.2068
 ZLG  H8   H  HCR5   0   0.322  -10.4382   8.4620  13.0163
 ZLG  H9   H  HCR6   0   0.255  -10.9289   3.5993  14.7525
 ZLG  H10  H  HCR6   0   0.262  -13.1792   4.4320  11.2278
 ZLG  H11  H  HCH1   0   0.264  -13.8144   8.0441  12.1632
 ZLG  H12  H  HCH2   0   0.266  -15.4533   7.3145  10.5164
 ZLG  H13  H  HCH2   0   0.258  -14.7902   5.6250  10.5112
 ZLG  H14  H  HCH2   0   0.257  -12.5352   6.5001   9.8177
 ZLG  H15  H  HCH2   0   0.263  -13.2021   8.1949   9.7767
 ZLG  H16  H  HCH1   0   0.280  -11.6536   6.5585  16.5002
 ZLG  H17  H  HCH2   0   0.262   -9.0686   6.8313  14.8314
 ZLG  H18  H  HCH2   0   0.257   -9.4560   7.6612  16.4028
 ZLG  H19  H  HCH2   0   0.257   -9.7321   5.3847  17.4980
 ZLG  H20  H  HCH2   0   0.253   -9.3292   4.5973  15.9119
 ZLG  H21  H  HCH2   0   0.285  -12.3598   2.2280  11.6020
 ZLG  H22  H  HCH2   0   0.275  -11.8248   1.7617  13.2091
 ZLG  H23  H  HCH2   0   0.219   -7.0919   5.2647  13.5592
 ZLG  H24  H  HCH2   0   0.217   -8.7936   5.0104  13.2446
 ZLG  H25  H  HCH2   0   0.221   -7.4602   3.0106  12.5886
 ZLG  H26  H  HCH2   0   0.212   -6.4688   3.9961  11.5406
 ZLG  H27  H  HCH2   0   0.235   -9.1841   4.8056   9.0893
 ZLG  H28  H  HCH2   0   0.230   -7.4819   5.0468   9.4448
 ZLG  H29  H  HCH2   0   0.233   -8.7158   7.0709  10.0217
 ZLG  H30  H  HCH2   0   0.212   -9.8263   6.2013  11.0421
 ZLG  H31  H  HCH2   0   0.208   -6.8383   6.5887  11.5115
 ZLG  H32  H  HCH2   0   0.236   -8.1484   7.2589  12.4638
 ZLG  H33  H  HNH1   0   0.408   -8.9786  10.4051  14.9234
 ZLG  H34  H  HNH1   0   0.400  -10.4412   4.2442  11.1598

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
 ZLG  CBM  CBN  single    1.528  0.020  1.528
 ZLG  CBM  CBJ  single    1.540  0.020  1.540
 ZLG  OBQ  CBP  deloc     1.245  0.020  1.245
 ZLG  OBR  CBP  deloc     1.245  0.020  1.245
 ZLG  CBP  CBJ  single    1.563  0.020  1.563
 ZLG  CBN  CBO  single    1.523  0.020  1.523
 ZLG  CBJ  CBL  single    1.535  0.020  1.535
 ZLG  CBJ  NBH  single    1.457  0.020  1.457
 ZLG  CBB  CBA  single    1.490  0.020  1.490
 ZLG  CBB  CAZ  single    1.509  0.020  1.509
 ZLG  CBO  CBK  single    1.525  0.020  1.525
 ZLG  CBA  CAZ  single    1.502  0.020  1.502
 ZLG  CBL  CBK  single    1.526  0.020  1.526
 ZLG  NBH  CBG  single    1.337  0.020  1.337
 ZLG  CAZ  CAU  single    1.482  0.020  1.482
 ZLG  CBG  OBI  double    1.223  0.020  1.223
 ZLG  CBG  CBF  single    1.533  0.020  1.533
 ZLG  CAY  CAU  aromatic  1.397  0.020  1.397
 ZLG  CAY  CAX  aromatic  1.386  0.020  1.386
 ZLG  CBF  CAX  single    1.502  0.020  1.502
 ZLG  CAU  CAT  aromatic  1.391  0.020  1.391
 ZLG  CAJ  CAG  aromatic  1.365  0.020  1.365
 ZLG  CAJ  CAI  aromatic  1.410  0.020  1.410
 ZLG  CAG  CAF  aromatic  1.411  0.020  1.411
 ZLG  OAM  CAK  double    1.220  0.020  1.220
 ZLG  CAX  CAW  aromatic  1.394  0.020  1.394
 ZLG  CAK  CAI  single    1.506  0.020  1.506
 ZLG  CAK  NAL  single    1.342  0.020  1.342
 ZLG  CAI  NAH  aromatic  1.307  0.020  1.307
 ZLG  CAT  NAS  single    1.420  0.020  1.420
 ZLG  CAT  CAV  aromatic  1.399  0.020  1.399
 ZLG  CAF  CAA  aromatic  1.411  0.020  1.411
 ZLG  CAF  CAE  aromatic  1.417  0.020  1.417
 ZLG  CAA  CAB  aromatic  1.361  0.020  1.361
 ZLG  CAR  NAS  aromatic  1.342  0.020  1.342
 ZLG  CAR  CAQ  aromatic  1.369  0.020  1.369
 ZLG  CAW  CAV  aromatic  1.384  0.020  1.384
 ZLG  NAS  NAO  aromatic  1.325  0.020  1.325
 ZLG  CAV  CBC  single    1.488  0.020  1.488
 ZLG  CAQ  CAN  single    1.496  0.020  1.496
 ZLG  CAQ  NAP  aromatic  1.350  0.020  1.350
 ZLG  NAH  CAE  aromatic  1.348  0.020  1.348
 ZLG  NAL  CAN  single    1.443  0.020  1.443
 ZLG  CAE  CAD  aromatic  1.414  0.020  1.414
 ZLG  NAO  NAP  aromatic  1.289  0.020  1.289
 ZLG  CAB  FBS  single    1.338  0.020  1.338
 ZLG  CAB  CAC  aromatic  1.406  0.020  1.406
 ZLG  CBC  CBD  single    1.504  0.020  1.504
 ZLG  CBC  CBE  single    1.497  0.020  1.497
 ZLG  CAD  CAC  aromatic  1.366  0.020  1.366
 ZLG  CBD  CBE  single    1.495  0.020  1.495
 ZLG  CAA  H1   single    0.930  0.020  1.080
 ZLG  CAC  H2   single    0.930  0.020  1.080
 ZLG  CAD  H3   single    0.930  0.020  1.080
 ZLG  CAG  H4   single    0.930  0.020  1.080
 ZLG  CAJ  H5   single    0.930  0.020  1.080
 ZLG  CAN  H6   single    0.970  0.020  1.090
 ZLG  CAN  H7   single    0.970  0.020  1.090
 ZLG  CAR  H8   single    0.930  0.020  1.080
 ZLG  CAW  H9   single    0.930  0.020  1.080
 ZLG  CAY  H10  single    0.930  0.020  1.080
 ZLG  CAZ  H11  single    0.970  0.020  1.090
 ZLG  CBA  H12  single    0.970  0.020  1.090
 ZLG  CBA  H13  single    0.970  0.020  1.090
 ZLG  CBB  H14  single    0.970  0.020  1.090
 ZLG  CBB  H15  single    0.970  0.020  1.090
 ZLG  CBC  H16  single    0.970  0.020  1.090
 ZLG  CBD  H17  single    0.970  0.020  1.090
 ZLG  CBD  H18  single    0.970  0.020  1.090
 ZLG  CBE  H19  single    0.970  0.020  1.090
 ZLG  CBE  H20  single    0.970  0.020  1.090
 ZLG  CBF  H21  single    0.970  0.020  1.090
 ZLG  CBF  H22  single    0.970  0.020  1.090
 ZLG  CBK  H23  single    0.970  0.020  1.090
 ZLG  CBK  H24  single    0.970  0.020  1.090
 ZLG  CBL  H25  single    0.970  0.020  1.090
 ZLG  CBL  H26  single    0.970  0.020  1.090
 ZLG  CBM  H27  single    0.970  0.020  1.090
 ZLG  CBM  H28  single    0.970  0.020  1.090
 ZLG  CBN  H29  single    0.970  0.020  1.090
 ZLG  CBN  H30  single    0.970  0.020  1.090
 ZLG  CBO  H31  single    0.970  0.020  1.090
 ZLG  CBO  H32  single    0.970  0.020  1.090
 ZLG  NAL  H33  single    0.890  0.020  1.040
 ZLG  NBH  H34  single    0.860  0.020  1.020

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
 ZLG  H1   CAA  CAF  120.32  3.000
 ZLG  H1   CAA  CAB  121.11  3.000
 ZLG  CAF  CAA  CAB  118.57  3.000
 ZLG  FBS  CAB  CAC  117.63  3.000
 ZLG  CAC  CAB  CAA  122.83  3.000
 ZLG  FBS  CAB  CAA  119.55  3.000
 ZLG  H2   CAC  CAD  121.12  3.000
 ZLG  H2   CAC  CAB  119.73  3.000
 ZLG  CAD  CAC  CAB  119.15  3.000
 ZLG  H3   CAD  CAE  118.85  3.000
 ZLG  H3   CAD  CAC  120.74  3.000
 ZLG  CAE  CAD  CAC  120.40  3.000
 ZLG  NAH  CAE  CAF  121.88  3.000
 ZLG  NAH  CAE  CAD  118.84  3.000
 ZLG  CAF  CAE  CAD  119.27  3.000
 ZLG  CAG  CAF  CAE  117.45  3.000
 ZLG  CAE  CAF  CAA  119.78  3.000
 ZLG  CAG  CAF  CAA  122.77  3.000
 ZLG  H4   CAG  CAJ  120.73  3.000
 ZLG  H4   CAG  CAF  119.67  3.000
 ZLG  CAJ  CAG  CAF  119.60  3.000
 ZLG  NAH  CAI  CAK  117.10  3.000
 ZLG  NAH  CAI  CAJ  123.33  3.000
 ZLG  CAK  CAI  CAJ  119.49  3.000
 ZLG  H5   CAJ  CAI  120.31  3.000
 ZLG  H5   CAJ  CAG  121.20  3.000
 ZLG  CAI  CAJ  CAG  118.49  3.000
 ZLG  OAM  CAK  NAL  124.98  3.000
 ZLG  NAL  CAK  CAI  114.06  3.000
 ZLG  OAM  CAK  CAI  120.94  3.000
 ZLG  H7   CAN  H6   107.01  3.000
 ZLG  H7   CAN  NAL  109.91  3.000
 ZLG  H6   CAN  NAL  108.89  3.000
 ZLG  H7   CAN  CAQ  109.81  3.000
 ZLG  H6   CAN  CAQ  111.56  3.000
 ZLG  NAL  CAN  CAQ  109.62  3.000
 ZLG  NAP  CAQ  CAR  107.74  3.000
 ZLG  NAP  CAQ  CAN  124.48  3.000
 ZLG  CAR  CAQ  CAN  127.71  3.000
 ZLG  H8   CAR  NAS  122.34  3.000
 ZLG  H8   CAR  CAQ  133.51  3.000
 ZLG  NAS  CAR  CAQ  104.14  3.000
 ZLG  NAS  CAT  CAV  117.50  3.000
 ZLG  CAV  CAT  CAU  123.03  3.000
 ZLG  NAS  CAT  CAU  119.23  3.000
 ZLG  CAZ  CAU  CAY  122.09  3.000
 ZLG  CAY  CAU  CAT  117.10  3.000
 ZLG  CAZ  CAU  CAT  120.74  3.000
 ZLG  CBC  CAV  CAW  122.45  3.000
 ZLG  CBC  CAV  CAT  119.84  3.000
 ZLG  CAW  CAV  CAT  117.69  3.000
 ZLG  H9   CAW  CAX  119.26  3.000
 ZLG  H9   CAW  CAV  119.57  3.000
 ZLG  CAX  CAW  CAV  121.13  3.000
 ZLG  CBF  CAX  CAY  121.22  3.000
 ZLG  CBF  CAX  CAW  119.14  3.000
 ZLG  CAY  CAX  CAW  119.40  3.000
 ZLG  H10  CAY  CAX  118.76  3.000
 ZLG  H10  CAY  CAU  119.72  3.000
 ZLG  CAX  CAY  CAU  121.48  3.000
 ZLG  H11  CAZ  CBB  115.02  3.000
 ZLG  H11  CAZ  CBA  114.52  3.000
 ZLG  CBB  CAZ  CBA   59.29  3.000
 ZLG  H11  CAZ  CAU  114.95  3.000
 ZLG  CBA  CAZ  CAU  121.90  3.000
 ZLG  CBB  CAZ  CAU  119.90  3.000
 ZLG  H13  CBA  H12  113.99  3.000
 ZLG  H13  CBA  CBB  118.54  3.000
 ZLG  H12  CBA  CBB  118.37  3.000
 ZLG  H13  CBA  CAZ  118.80  3.000
 ZLG  H12  CBA  CAZ  116.49  3.000
 ZLG  CBB  CBA  CAZ   60.58  3.000
 ZLG  H15  CBB  H14  114.54  3.000
 ZLG  H15  CBB  CBA  118.97  3.000
 ZLG  H14  CBB  CBA  118.04  3.000
 ZLG  H15  CBB  CAZ  117.54  3.000
 ZLG  H14  CBB  CAZ  116.98  3.000
 ZLG  CBA  CBB  CAZ   60.13  3.000
 ZLG  H16  CBC  CBE  115.40  3.000
 ZLG  H16  CBC  CBD  114.71  3.000
 ZLG  CBE  CBC  CBD   59.76  3.000
 ZLG  H16  CBC  CAV  114.03  3.000
 ZLG  CBE  CBC  CAV  121.90  3.000
 ZLG  CBD  CBC  CAV  120.52  3.000
 ZLG  H18  CBD  H17  114.27  3.000
 ZLG  H18  CBD  CBE  119.12  3.000
 ZLG  H17  CBD  CBE  117.54  3.000
 ZLG  H18  CBD  CBC  117.62  3.000
 ZLG  H17  CBD  CBC  117.93  3.000
 ZLG  CBE  CBD  CBC   59.85  3.000
 ZLG  H20  CBE  H19  114.06  3.000
 ZLG  H20  CBE  CBD  117.46  3.000
 ZLG  H19  CBE  CBD  118.70  3.000
 ZLG  H20  CBE  CBC  118.59  3.000
 ZLG  H19  CBE  CBC  117.50  3.000
 ZLG  CBD  CBE  CBC   60.38  3.000
 ZLG  H22  CBF  H21  107.14  3.000
 ZLG  H22  CBF  CBG  107.35  3.000
 ZLG  H21  CBF  CBG  108.53  3.000
 ZLG  H22  CBF  CAX  111.06  3.000
 ZLG  H21  CBF  CAX  110.78  3.000
 ZLG  CBG  CBF  CAX  111.79  3.000
 ZLG  OBI  CBG  NBH  124.23  3.000
 ZLG  OBI  CBG  CBF  121.01  3.000
 ZLG  NBH  CBG  CBF  114.77  3.000
 ZLG  NBH  CBJ  CBP  110.48  3.000
 ZLG  NBH  CBJ  CBM  106.62  3.000
 ZLG  CBP  CBJ  CBM  107.17  3.000
 ZLG  NBH  CBJ  CBL  110.25  3.000
 ZLG  CBP  CBJ  CBL  113.41  3.000
 ZLG  CBM  CBJ  CBL  108.62  3.000
 ZLG  H24  CBK  H23  106.10  3.000
 ZLG  H24  CBK  CBO  109.61  3.000
 ZLG  H23  CBK  CBO  109.86  3.000
 ZLG  H24  CBK  CBL  110.06  3.000
 ZLG  H23  CBK  CBL  109.56  3.000
 ZLG  CBO  CBK  CBL  111.50  3.000
 ZLG  H26  CBL  H25  106.28  3.000
 ZLG  H26  CBL  CBK  109.09  3.000
 ZLG  H25  CBL  CBK  110.45  3.000
 ZLG  H26  CBL  CBJ  108.26  3.000
 ZLG  H25  CBL  CBJ  110.01  3.000
 ZLG  CBK  CBL  CBJ  112.53  3.000
 ZLG  H28  CBM  H27  106.80  3.000
 ZLG  H28  CBM  CBN  108.74  3.000
 ZLG  H27  CBM  CBN  110.32  3.000
 ZLG  H28  CBM  CBJ  107.76  3.000
 ZLG  H27  CBM  CBJ  109.36  3.000
 ZLG  CBN  CBM  CBJ  113.60  3.000
 ZLG  H30  CBN  H29  105.33  3.000
 ZLG  H30  CBN  CBO  109.44  3.000
 ZLG  H29  CBN  CBO  110.24  3.000
 ZLG  H30  CBN  CBM  110.88  3.000
 ZLG  H29  CBN  CBM  109.15  3.000
 ZLG  CBO  CBN  CBM  111.60  3.000
 ZLG  H32  CBO  H31  106.38  3.000
 ZLG  H32  CBO  CBN  110.01  3.000
 ZLG  H31  CBO  CBN  109.19  3.000
 ZLG  H32  CBO  CBK  110.54  3.000
 ZLG  H31  CBO  CBK  109.13  3.000
 ZLG  CBN  CBO  CBK  111.46  3.000
 ZLG  OBR  CBP  OBQ  127.05  3.000
 ZLG  OBR  CBP  CBJ  116.02  3.000
 ZLG  OBQ  CBP  CBJ  116.83  3.000
 ZLG  CAI  NAH  CAE  119.25  3.000
 ZLG  H33  NAL  CAN  117.10  3.000
 ZLG  H33  NAL  CAK  115.78  3.000
 ZLG  CAN  NAL  CAK  123.49  3.000
 ZLG  NAS  NAO  NAP  107.52  3.000
 ZLG  NAO  NAP  CAQ  109.50  3.000
 ZLG  NAO  NAS  CAT  123.41  3.000
 ZLG  NAO  NAS  CAR  111.09  3.000
 ZLG  CAT  NAS  CAR  125.33  3.000
 ZLG  H34  NBH  CBJ  117.01  3.000
 ZLG  H34  NBH  CBG  117.09  3.000
 ZLG  CBJ  NBH  CBG  125.74  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
 ZLG  CONST_01  CAJ  CAG  CAF  CAA   180.00   0.0  0
 ZLG  CONST_02  NAH  CAE  CAF  CAA   180.00   0.0  0
 ZLG  CONST_03  CAD  CAE  CAF  CAA     0.00   0.0  0
 ZLG  CONST_04  CAD  CAC  CAB  CAA     0.00   0.0  0
 ZLG  CONST_05  CAG  CAF  CAA  CAB   180.00   0.0  0
 ZLG  CONST_06  CAE  CAF  CAA  CAB     0.00   0.0  0
 ZLG  CONST_07  CAE  CAD  CAC  CAB     0.00   0.0  0
 ZLG  CONST_08  CAF  CAA  CAB  CAC     0.00   0.0  0
 ZLG  CONST_09  CAF  CAE  CAD  CAC     0.00   0.0  0
 ZLG  CONST_10  NAH  CAE  CAD  CAC   180.00   0.0  0
 ZLG  CONST_11  CAG  CAF  CAE  CAD   180.00   0.0  0
 ZLG  CONST_12  CAI  NAH  CAE  CAD   180.00   0.0  0
 ZLG  CONST_13  CAJ  CAG  CAF  CAE     0.00   0.0  0
 ZLG  CONST_14  CAJ  CAI  NAH  CAE     0.00   0.0  0
 ZLG  CONST_15  CAI  CAJ  CAG  CAF     0.00   0.0  0
 ZLG  CONST_16  CAI  NAH  CAE  CAF     0.00   0.0  0
 ZLG  CONST_17  NAH  CAI  CAJ  CAG     0.00   0.0  0
 ZLG  CONST_18  NAH  CAE  CAF  CAG     0.00   0.0  0
 ZLG  CONST_19  CAT  NAS  CAR  CAQ   180.00   0.0  0
 ZLG  CONST_20  NAO  NAS  CAR  CAQ     0.00   0.0  0
 ZLG  CONST_21  NAS  NAO  NAP  CAQ     0.00   0.0  0
 ZLG  CONST_24  NAP  NAO  NAS  CAR     0.00   0.0  0
 ZLG  CONST_25  NAO  NAP  CAQ  CAR     0.00   0.0  0
 ZLG  CONST_26  CAX  CAY  CAU  CAT     0.00   0.0  0
 ZLG  CONST_27  NAP  NAO  NAS  CAT   180.00   0.0  0
 ZLG  CONST_28  CAX  CAW  CAV  CAT     0.00   0.0  0
 ZLG  CONST_29  CAW  CAX  CAY  CAU     0.00   0.0  0
 ZLG  CONST_31  CAW  CAV  CAT  CAU     0.00   0.0  0
 ZLG  CONST_32  CAY  CAU  CAT  CAV     0.00   0.0  0
 ZLG  CONST_34  CAY  CAX  CAW  CAV     0.00   0.0  0
 ZLG  CONST_35  NAS  CAT  CAV  CAW   180.00   0.0  0
 ZLG  CONST_36  NAS  CAT  CAU  CAY   180.00   0.0  0
 ZLG  CONST_37  NAS  CAR  CAQ  NAP     0.00   0.0  0
 ZLG  CONST_38  CBC  CAV  CAT  CAU   180.00   0.0  0
 ZLG  CONST_39  CAZ  CAU  CAT  CAV   180.00   0.0  0
 ZLG  CONST_40  CAZ  CAU  CAY  CAX   180.00   0.0  0
 ZLG  CONST_41  CBC  CAV  CAW  CAX   180.00   0.0  0
 ZLG  CONST_42  NAS  CAT  CAU  CAZ     0.00   0.0  0
 ZLG  CONST_43  NAS  CAT  CAV  CBC     0.00   0.0  0
 ZLG  CONST_44  FBS  CAB  CAC  CAD   180.00   0.0  0
 ZLG  CONST_45  CAK  CAI  NAH  CAE   180.00   0.0  0
 ZLG  CONST_46  FBS  CAB  CAA  CAF   180.00   0.0  0
 ZLG  CONST_47  CAK  CAI  CAJ  CAG   180.00   0.0  0
 ZLG  CONST_48  NAS  CAR  CAQ  CAN   180.00   0.0  0
 ZLG  CONST_49  NAO  NAP  CAQ  CAN   180.00   0.0  0
 ZLG  CONST_50  CBF  CAX  CAY  CAU   180.00   0.0  0
 ZLG  CONST_51  CBF  CAX  CAW  CAV   180.00   0.0  0
 ZLG  CONST_52  H4   CAG  CAF  CAA     0.00   0.0  0
 ZLG  CONST_53  H2   CAC  CAB  CAA   180.00   0.0  0
 ZLG  CONST_54  H3   CAD  CAC  CAB   180.00   0.0  0
 ZLG  CONST_55  H1   CAA  CAB  CAC   180.00   0.0  0
 ZLG  CONST_56  H4   CAG  CAF  CAE   180.00   0.0  0
 ZLG  CONST_57  H1   CAA  CAF  CAE   180.00   0.0  0
 ZLG  CONST_58  H2   CAC  CAD  CAE   180.00   0.0  0
 ZLG  CONST_59  H5   CAJ  CAG  CAF   180.00   0.0  0
 ZLG  CONST_60  H3   CAD  CAE  CAF   180.00   0.0  0
 ZLG  CONST_61  H1   CAA  CAF  CAG     0.00   0.0  0
 ZLG  CONST_62  H4   CAG  CAJ  CAI   180.00   0.0  0
 ZLG  CONST_63  H10  CAY  CAU  CAT   180.00   0.0  0
 ZLG  CONST_64  H8   CAR  NAS  CAT     0.00   0.0  0
 ZLG  CONST_65  H9   CAW  CAV  CAT   180.00   0.0  0
 ZLG  CONST_66  H10  CAY  CAX  CAW   180.00   0.0  0
 ZLG  CONST_67  H9   CAW  CAX  CAY   180.00   0.0  0
 ZLG  CONST_68  H10  CAY  CAU  CAZ     0.00   0.0  0
 ZLG  CONST_69  H9   CAW  CAV  CBC     0.00   0.0  0
 ZLG  CONST_70  H5   CAJ  CAI  NAH   180.00   0.0  0
 ZLG  CONST_71  H3   CAD  CAE  NAH     0.00   0.0  0
 ZLG  CONST_72  H8   CAR  NAS  NAO   180.00   0.0  0
 ZLG  CONST_73  H8   CAR  CAQ  NAP   180.00   0.0  0
 ZLG  CONST_75  CBJ  NBH  CBG  CBF   180.00   0.0  0
 ZLG  CONST_76  OBI  CBG  NBH  CBJ     0.00   0.0  0
 ZLG  CONST_77  H33  NAL  CAK  CAI     0.00   0.0  0
 ZLG  CONST_79  H34  NBH  CBG  CBF     0.00   0.0  0
 ZLG  CONST_80  H33  NAL  CAK  OAM   180.00   0.0  0
 ZLG  CONST_81  H34  NBH  CBG  OBI   180.00   0.0  0
 ZLG  Var_01    CBB  CAZ  CAU  CAT   127.66  30.0  2
 ZLG  Var_02    CBA  CAZ  CAU  CAT  -161.97  30.0  2
 ZLG  Var_03    CBD  CBC  CAV  CAT   -82.27  30.0  2
 ZLG  Var_04    CBE  CBC  CAV  CAT  -153.51  30.0  2
 ZLG  Var_05    CBA  CBB  CAZ  CAU   111.57  30.0  1
 ZLG  Var_06    CBE  CBD  CBC  CAV  -111.50  30.0  1
 ZLG  Var_07    CBD  CBC  CAV  CAW    96.51  30.0  2
 ZLG  Var_08    CBE  CBC  CAV  CAW    25.26  30.0  2
 ZLG  Var_09    CBB  CAZ  CAU  CAY   -49.15  30.0  2
 ZLG  Var_10    CBA  CAZ  CAU  CAY    21.21  30.0  2
 ZLG  Var_11    CBO  CBN  CBM  CBJ    53.88  30.0  1
 ZLG  Var_12    CBO  CBK  CBL  CBJ   -56.78  30.0  1
 ZLG  Var_13    CBM  CBN  CBO  CBK   -52.77  30.0  1
 ZLG  Var_14    CBN  CBO  CBK  CBL    54.44  30.0  1
 ZLG  Var_15    H11  CAZ  CAU  CAT   -15.99  30.0  2
 ZLG  Var_16    H16  CBC  CAV  CAT    60.31  30.0  2
 ZLG  Var_17    H14  CBB  CAZ  CAU     3.14  30.0  1
 ZLG  Var_18    H15  CBB  CAZ  CAU  -139.14  30.0  1
 ZLG  Var_19    H12  CBA  CAZ  CAU   142.58  30.0  1
 ZLG  Var_20    H13  CBA  CAZ  CAU     0.16  30.0  1
 ZLG  Var_21    H17  CBD  CBC  CAV    -4.20  30.0  1
 ZLG  Var_22    H18  CBD  CBC  CAV   139.16  30.0  1
 ZLG  Var_23    H19  CBE  CBC  CAV  -141.68  30.0  1
 ZLG  Var_24    H20  CBE  CBC  CAV     2.14  30.0  1
 ZLG  Var_25    H16  CBC  CAV  CAW  -120.91  30.0  2
 ZLG  Var_26    H11  CAZ  CAU  CAY   167.20  30.0  2
 ZLG  Var_27    H12  CBA  CBB  CAZ   106.11  30.0  1
 ZLG  Var_28    H13  CBA  CBB  CAZ  -108.84  30.0  1
 ZLG  Var_29    H14  CBB  CBA  CAZ   106.67  30.0  1
 ZLG  Var_30    H15  CBB  CBA  CAZ  -106.95  30.0  1
 ZLG  Var_31    H11  CAZ  CBB  CBA  -104.81  30.0  1
 ZLG  Var_32    H19  CBE  CBD  CBC  -107.12  30.0  1
 ZLG  Var_33    H20  CBE  CBD  CBC   108.96  30.0  1
 ZLG  Var_34    H17  CBD  CBE  CBC  -107.93  30.0  1
 ZLG  Var_35    H18  CBD  CBE  CBC   106.86  30.0  1
 ZLG  Var_36    H16  CBC  CBE  CBD  -105.00  30.0  1
 ZLG  Var_37    H29  CBN  CBM  CBJ   175.98  30.0  1
 ZLG  Var_38    H30  CBN  CBM  CBJ   -68.41  30.0  1
 ZLG  Var_39    H23  CBK  CBL  CBJ  -178.61  30.0  1
 ZLG  Var_40    H24  CBK  CBL  CBJ    65.08  30.0  1
 ZLG  Var_41    H29  CBN  CBO  CBK  -174.24  30.0  1
 ZLG  Var_42    H30  CBN  CBO  CBK    70.35  30.0  1
 ZLG  Var_43    H31  CBO  CBK  CBL   -66.23  30.0  1
 ZLG  Var_44    H32  CBO  CBK  CBL   177.12  30.0  1
 ZLG  Var_45    H31  CBO  CBN  CBM    67.87  30.0  1
 ZLG  Var_46    H32  CBO  CBN  CBM  -175.75  30.0  1
 ZLG  Var_47    H23  CBK  CBO  CBN   176.10  30.0  1
 ZLG  Var_48    H24  CBK  CBO  CBN   -67.68  30.0  1
 ZLG  Var_49    H27  CBM  CBN  CBO   177.08  30.0  1
 ZLG  Var_50    H28  CBM  CBN  CBO   -66.10  30.0  1
 ZLG  Var_51    H25  CBL  CBK  CBO   179.85  30.0  1
 ZLG  Var_52    H26  CBL  CBK  CBO    63.39  30.0  1
 ZLG  Var_53    OAM  CAK  CAI  CAJ     8.04  30.0  2
 ZLG  Var_54    NAL  CAK  CAI  CAJ  -173.28  30.0  2
 ZLG  Var_55    NAL  CAN  CAQ  CAR   -31.48  30.0  2
 ZLG  Var_56    CBG  CBF  CAX  CAW   -71.97  30.0  3
 ZLG  Var_57    CBG  CBF  CAX  CAY   102.23  30.0  3
 ZLG  Var_58    OAM  CAK  CAI  NAH  -168.89  30.0  2
 ZLG  Var_59    NAL  CAK  CAI  NAH     9.79  30.0  2
 ZLG  Var_60    NAP  CAQ  CAN  NAL   145.03  30.0  2
 ZLG  Var_61    H6   CAN  CAQ  CAR    89.21  30.0  2
 ZLG  Var_62    H7   CAN  CAQ  CAR  -152.33  30.0  2
 ZLG  Var_63    H21  CBF  CAX  CAW   166.84  30.0  3
 ZLG  Var_64    H22  CBF  CAX  CAW    47.90  30.0  3
 ZLG  Var_65    H21  CBF  CAX  CAY   -18.96  30.0  3
 ZLG  Var_66    H22  CBF  CAX  CAY  -137.90  30.0  3
 ZLG  Var_67    H6   CAN  CAQ  NAP   -94.29  30.0  2
 ZLG  Var_68    H7   CAN  CAQ  NAP    24.18  30.0  2
 ZLG  Var_69    CAQ  CAN  NAL  CAK    95.92  30.0  3
 ZLG  Var_70    NBH  CBG  CBF  CAX   -39.18  30.0  1
 ZLG  Var_71    OBI  CBG  CBF  CAX   141.10  30.0  1
 ZLG  Var_72    H33  NAL  CAN  CAQ   -61.66  30.0  2
 ZLG  Var_73    H6   CAN  NAL  CAK   -26.38  30.0  3
 ZLG  Var_74    H7   CAN  NAL  CAK  -143.30  30.0  3
 ZLG  Var_75    H21  CBF  CBG  NBH    83.31  30.0  3
 ZLG  Var_76    H22  CBF  CBG  NBH  -161.20  30.0  3
 ZLG  Var_77    H21  CBF  CBG  OBI   -96.41  30.0  3
 ZLG  Var_78    H22  CBF  CBG  OBI    19.07  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
 ZLG  chir_03  CBJ  CBM  CBL  NBH  negativ
 ZLG  chir_04  CAZ  CBB  CBA  CAU  both
 ZLG  chir_05  CBC  CAV  CBD  CBE  both

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
 ZLG  plan-1  CAI  0.020
 ZLG  plan-1  CAK  0.020
 ZLG  plan-1  CAN  0.020
 ZLG  plan-1  NAL  0.020
 ZLG  plan-1  OAM  0.020
 ZLG  plan-1  H33  0.020
 ZLG  plan-2  CAN  0.020
 ZLG  plan-2  CAQ  0.020
 ZLG  plan-2  CAR  0.020
 ZLG  plan-2  CAT  0.020
 ZLG  plan-2  NAO  0.020
 ZLG  plan-2  NAP  0.020
 ZLG  plan-2  NAS  0.020
 ZLG  plan-2  H8   0.020
 ZLG  plan-3  CAT  0.020
 ZLG  plan-3  CAU  0.020
 ZLG  plan-3  CAV  0.020
 ZLG  plan-3  CAW  0.020
 ZLG  plan-3  CAX  0.020
 ZLG  plan-3  CAY  0.020
 ZLG  plan-3  CAZ  0.020
 ZLG  plan-3  CBC  0.020
 ZLG  plan-3  CBF  0.020
 ZLG  plan-3  NAS  0.020
 ZLG  plan-3  H9   0.020
 ZLG  plan-3  H10  0.020
 ZLG  plan-4  CBF  0.020
 ZLG  plan-4  CBG  0.020
 ZLG  plan-4  CBJ  0.020
 ZLG  plan-4  NBH  0.020
 ZLG  plan-4  OBI  0.020
 ZLG  plan-4  H34  0.020
 ZLG  plan-5  CAA  0.020
 ZLG  plan-5  CAB  0.020
 ZLG  plan-5  CAC  0.020
 ZLG  plan-5  CAD  0.020
 ZLG  plan-5  CAE  0.020
 ZLG  plan-5  CAF  0.020
 ZLG  plan-5  CAG  0.020
 ZLG  plan-5  CAI  0.020
 ZLG  plan-5  CAJ  0.020
 ZLG  plan-5  CAK  0.020
 ZLG  plan-5  FBS  0.020
 ZLG  plan-5  NAH  0.020
 ZLG  plan-5  H1   0.020
 ZLG  plan-5  H2   0.020
 ZLG  plan-5  H3   0.020
 ZLG  plan-5  H4   0.020
 ZLG  plan-5  H5   0.020
 ZLG  plan-6  CBJ  0.020
 ZLG  plan-6  CBP  0.020
 ZLG  plan-6  OBQ  0.020
 ZLG  plan-6  OBR  0.020

