# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 16:19:58 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: (2~{S})-2-[[[(2~{S})-6-azanyl-2-(methylsulfonylamino)hexanoyl]amino]methyl]-3-[1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]cyclopentyl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(CCCC1)C(=O)N[C@@H](Cc2ccc(O)cc2)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
 D0Z  D0Z  '(2~{S})-2-[[[(2~{S})-6-azanyl-2-(methylsulfonylamino)hexanoyl]amino]methyl]-3-[1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]cyclopentyl]propanoic acid'  ligand  78  40  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D0Z
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
 D0Z  C01   C  CH3    0    4.001  -3.9599  -3.5065  -0.5045
 D0Z  C06   C  CH1    0    3.966  -3.4585  -0.2354  -0.4819
 D0Z  C07   C  CH2    0    3.999  -3.5512   1.2755  -0.2567
 D0Z  C08   C  CH2    0    4.001  -4.7455   1.9143  -0.9503
 D0Z  C09   C  CH2    0    4.002  -4.8021   3.4199  -0.7256
 D0Z  C10   C  CH2    0    4.000  -5.9875   4.0712  -1.4204
 D0Z  C12   C  C      0    3.774  -2.1690  -0.7728   0.1426
 D0Z  C15   C  CH2    0    4.689   0.1989  -1.3015  -0.3547
 D0Z  C16   C  CH1    0    2.089   0.7287  -2.2579  -1.4269
 D0Z  C17   C  CH2    0    5.599   2.0787  -2.9087  -1.0674
 D0Z  C18   C  CT     0   -5.757   3.1226  -2.1308  -0.2457
 D0Z  C19   C  CH2    0    0.717   4.4852  -2.8549  -0.3262
 D0Z  C20   C  CH2    0    0.975   5.2843  -2.3137   0.8540
 D0Z  C21   C  CH2    0    4.684   4.2431  -2.1602   1.9770
 D0Z  C22   C  CH2    0    5.368   2.8620  -2.1621   1.2776
 D0Z  C23   C  C      0  -25.702   3.3314  -0.7299  -0.8222
 D0Z  C26   C  CH1    0  -26.221   3.7241   1.6359  -0.3327
 D0Z  C27   C  CH2    0   -3.346   3.4712   2.5421   0.8896
 D0Z  C28   C  CR6    0    1.059   2.2299   2.1295   1.6312
 D0Z  C29   C  CR16   0    4.881   0.9720   2.2369   1.0431
 D0Z  C30   C  CR16   0    3.978  -0.1500   1.6894   1.6401
 D0Z  C31   C  CR6    0    4.049  -0.0409   0.9940   2.8452
 D0Z  C32   C  CR16   0    3.906   1.1971   0.9321   3.4740
 D0Z  C33   C  CR16   0    4.274   2.3121   1.4974   2.8682
 D0Z  C35   C  C      0  -23.216   5.1316   1.9243  -0.9046
 D0Z  C38   C  C      0    4.392   0.6904  -1.6718  -2.8642
 D0Z  N05   N  NC1    0    5.004  -4.6195  -0.8915   0.0980
 D0Z  N11   N  NH2    0    5.002  -6.0242   5.5027  -1.1562
 D0Z  N25   N  NH1    0  -22.197   3.5282   0.2632   0.0526
 D0Z  O24   O  O      0  -22.084   3.3276  -0.5392  -2.0325
 D0Z  O34   O  OH1    0    6.003  -1.1045   0.3874   3.4204
 D0Z  O39   O  OC    -1    6.001   1.2475  -2.3291  -3.7575
 D0Z  O40   O  O      0    6.002   0.0225  -0.6230  -3.0451
 D0Z  S02   S  S      0    5.995  -5.2270  -2.2592  -0.5886
 D0Z  H011  H  HCH3   0    1.000  -4.3579  -4.4181  -0.9474
 D0Z  H012  H  HCH3   0    0.999  -3.0882  -3.1828  -1.0706
 D0Z  H013  H  HCH3   0    0.999  -3.6924  -3.6808   0.5348
 D0Z  H061  H  HCH1   0    1.001  -3.4599  -0.4199  -1.5593
 D0Z  H072  H  HCH2   0    0.999  -3.5879   1.4767   0.8187
 D0Z  H071  H  HCH2   0    0.999  -2.6296   1.7323  -0.6303
 D0Z  H081  H  HCH2   0    0.999  -4.6928   1.7022  -2.0233
 D0Z  H082  H  HCH2   0    0.999  -5.6692   1.4547  -0.5899
 D0Z  H092  H  HCH2   0    0.999  -4.8570   3.6334   0.3464
 D0Z  H091  H  HCH2   0    0.999  -3.8741   3.8784  -1.0859
 D0Z  H101  H  HCH2   0    0.999  -5.9523   3.8233  -2.4914
 D0Z  H102  H  HCH2   0    0.999  -6.9111   3.6295  -1.0359
 D0Z  H152  H  HCH2   0    1.013   0.1787  -1.7890   0.6188
 D0Z  H151  H  HCH2   0   -0.470   0.8338  -0.4185  -0.2628
 D0Z  H161  H  HCH1   0    0.901   0.0099  -3.0888  -1.4646
 D0Z  H172  H  HCH2   0    0.996   1.8878  -3.8275  -0.5057
 D0Z  H171  H  HCH2   0    0.974   2.5353  -3.2266  -2.0046
 D0Z  H191  H  HCH2   0    0.954   4.3092  -3.9293  -0.2066
 D0Z  H192  H  HCH2   0    1.664   4.9743  -2.7142  -1.2918
 D0Z  H201  H  HCH2   0    0.845   6.1084  -2.9701   1.1371
 D0Z  H202  H  HCH2   0    0.515   5.7176  -1.3456   0.5946
 D0Z  H212  H  HCH2   0    1.004   4.3058  -2.9879   2.6839
 D0Z  H211  H  HCH2   0    0.981   4.4105  -1.2530   2.5639
 D0Z  H221  H  HCH2   0    0.986   2.2104  -1.3611   1.6325
 D0Z  H222  H  HCH2   0    0.985   2.3403  -3.0916   1.5130
 D0Z  H261  H  HCH1   0   -2.157   2.9819   1.8815  -1.0982
 D0Z  H271  H  HCH2   0    1.678   4.3289   2.4865   1.5669
 D0Z  H272  H  HCH2   0    1.145   3.4095   3.5730   0.5388
 D0Z  H291  H  HCR6   0    0.983   0.8663   2.7373   0.0873
 D0Z  H301  H  HCR6   0    1.003  -1.1147   1.7960   1.1599
 D0Z  H321  H  HCR6   0    1.002   1.2957   0.4115   4.4187
 D0Z  H331  H  HCR6   0    0.985   3.2763   1.4056   3.3563
 D0Z  H051  H  HNC1   0    1.000  -4.5908  -0.9468   1.1120
 D0Z  H111  H  HNH2   0    1.000  -5.2249   5.9436  -1.5952
 D0Z  H112  H  HNH2   0    1.000  -6.8363   5.9089  -1.6032
 D0Z  H251  H  HNH1   0   -0.124   3.5732   0.0417   1.0313
 D0Z  H341  H  HOH1   0    1.000  -1.6345  -0.0457   2.7227
 D0Z  N14   N  NH1    0    4.069  -1.1448  -0.8681  -0.6824
 D0Z  O03   O  OS     0    6.002  -5.4648  -1.9672  -1.9941
 D0Z  O04   O  OS     0    6.000  -6.3367  -2.6725   0.2556
 D0Z  O36   O  OC    -1  -18.686   5.2359   3.0110  -1.5093
 D0Z  H141  H  HNH1   0    0.993  -1.2113  -0.5773  -1.6578
 D0Z  O13   O  O      0    5.943  -2.1486  -1.0608   1.3460
 D0Z  O37   O  O      0  -22.064   6.0297   1.0946  -0.6863

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
 D0Z  O04  S02   double    1.454  0.020  1.454
 D0Z  C01  S02   single    1.780  0.020  1.780
 D0Z  S02  O03   double    1.455  0.020  1.455
 D0Z  S02  N05   single    1.647  0.020  1.647
 D0Z  N05  C06   single    1.454  0.020  1.454
 D0Z  N11  C10   single    1.456  0.020  1.456
 D0Z  O13  C12   double    1.237  0.020  1.237
 D0Z  C06  C12   single    1.530  0.020  1.530
 D0Z  C06  C07   single    1.530  0.020  1.530
 D0Z  C10  C09   single    1.521  0.020  1.521
 D0Z  C08  C09   single    1.523  0.020  1.523
 D0Z  C08  C07   single    1.522  0.020  1.522
 D0Z  C12  N14   single    1.319  0.020  1.319
 D0Z  N14  C15   single    1.449  0.020  1.449
 D0Z  C15  C16   single    1.531  0.020  1.531
 D0Z  O40  C38   deloc     1.257  0.020  1.257
 D0Z  C16  C38   single    1.553  0.020  1.553
 D0Z  C16  C17   single    1.541  0.020  1.541
 D0Z  C38  O39   deloc     1.241  0.020  1.241
 D0Z  C17  C18   single    1.539  0.020  1.539
 D0Z  C18  C19   single    1.545  0.020  1.545
 D0Z  C18  C22   single    1.546  0.020  1.546
 D0Z  C18  C23   single    1.529  0.020  1.529
 D0Z  O24  C23   double    1.225  0.020  1.225
 D0Z  C19  C20   single    1.525  0.020  1.525
 D0Z  C22  C21   single    1.548  0.020  1.548
 D0Z  C20  C21   single    1.539  0.020  1.539
 D0Z  C23  N25   single    1.338  0.020  1.338
 D0Z  N25  C26   single    1.439  0.020  1.439
 D0Z  C26  C35   single    1.546  0.020  1.546
 D0Z  C26  C27   single    1.542  0.020  1.542
 D0Z  O37  C35   deloc     1.242  0.020  1.242
 D0Z  C35  O36   deloc     1.248  0.020  1.248
 D0Z  C27  C28   single    1.504  0.020  1.504
 D0Z  C29  C28   aromatic  1.393  0.020  1.393
 D0Z  C29  C30   aromatic  1.384  0.020  1.384
 D0Z  C28  C33   aromatic  1.392  0.020  1.392
 D0Z  C30  C31   aromatic  1.396  0.020  1.396
 D0Z  C33  C32   aromatic  1.389  0.020  1.389
 D0Z  C31  C32   aromatic  1.390  0.020  1.390
 D0Z  C31  O34   single    1.353  0.020  1.353
 D0Z  C01  H011  single    0.970  0.020  1.090
 D0Z  C01  H012  single    0.970  0.020  1.090
 D0Z  C01  H013  single    0.970  0.020  1.090
 D0Z  C06  H061  single    0.970  0.020  1.090
 D0Z  C07  H072  single    0.970  0.020  1.090
 D0Z  C07  H071  single    0.970  0.020  1.090
 D0Z  C08  H081  single    0.970  0.020  1.090
 D0Z  C08  H082  single    0.970  0.020  1.090
 D0Z  C09  H092  single    0.970  0.020  1.090
 D0Z  C09  H091  single    0.970  0.020  1.090
 D0Z  C10  H101  single    0.970  0.020  1.090
 D0Z  C10  H102  single    0.970  0.020  1.090
 D0Z  C15  H152  single    0.970  0.020  1.090
 D0Z  C15  H151  single    0.970  0.020  1.090
 D0Z  C16  H161  single    0.970  0.020  1.090
 D0Z  C17  H172  single    0.970  0.020  1.090
 D0Z  C17  H171  single    0.970  0.020  1.090
 D0Z  C19  H191  single    0.970  0.020  1.090
 D0Z  C19  H192  single    0.970  0.020  1.090
 D0Z  C20  H201  single    0.970  0.020  1.090
 D0Z  C20  H202  single    0.970  0.020  1.090
 D0Z  C21  H212  single    0.970  0.020  1.090
 D0Z  C21  H211  single    0.970  0.020  1.090
 D0Z  C22  H221  single    0.970  0.020  1.090
 D0Z  C22  H222  single    0.970  0.020  1.090
 D0Z  C26  H261  single    0.970  0.020  1.090
 D0Z  C27  H271  single    0.970  0.020  1.090
 D0Z  C27  H272  single    0.970  0.020  1.090
 D0Z  C29  H291  single    0.930  0.020  1.080
 D0Z  C30  H301  single    0.930  0.020  1.080
 D0Z  C32  H321  single    0.930  0.020  1.080
 D0Z  C33  H331  single    0.930  0.020  1.080
 D0Z  N05  H051  single    0.890  0.020  1.040
 D0Z  N11  H111  single    0.890  0.020  1.040
 D0Z  N11  H112  single    0.890  0.020  1.040
 D0Z  N14  H141  single    0.860  0.020  1.020
 D0Z  N25  H251  single    0.860  0.020  1.020
 D0Z  O34  H341  single    0.850  0.020  0.980

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
 D0Z  H013  C01  H012  110.35  3.000
 D0Z  H013  C01  H011  110.15  3.000
 D0Z  H012  C01  H011  109.28  3.000
 D0Z  H013  C01  S02   109.43  3.000
 D0Z  H012  C01  S02   109.70  3.000
 D0Z  H011  C01  S02   107.89  3.000
 D0Z  H061  C06  N05   108.42  3.000
 D0Z  H061  C06  C12   110.13  3.000
 D0Z  N05   C06  C12   110.58  3.000
 D0Z  H061  C06  C07   108.15  3.000
 D0Z  C12   C06  C07   109.73  3.000
 D0Z  N05   C06  C07   109.78  3.000
 D0Z  H071  C07  H072  106.67  3.000
 D0Z  H071  C07  C08   109.28  3.000
 D0Z  H072  C07  C08   110.14  3.000
 D0Z  H071  C07  C06   108.11  3.000
 D0Z  H072  C07  C06   109.15  3.000
 D0Z  C08   C07  C06   113.26  3.000
 D0Z  H082  C08  H081  106.41  3.000
 D0Z  H082  C08  C09   109.61  3.000
 D0Z  H081  C08  C09   109.74  3.000
 D0Z  H082  C08  C07   109.66  3.000
 D0Z  H081  C08  C07   109.12  3.000
 D0Z  C09   C08  C07   112.13  3.000
 D0Z  H091  C09  H092  106.43  3.000
 D0Z  H091  C09  C10   109.31  3.000
 D0Z  H092  C09  C10   108.96  3.000
 D0Z  H091  C09  C08   109.49  3.000
 D0Z  H092  C09  C08   109.83  3.000
 D0Z  C10   C09  C08   112.64  3.000
 D0Z  H102  C10  H101  106.16  3.000
 D0Z  H102  C10  N11   108.18  3.000
 D0Z  H101  C10  N11   113.52  3.000
 D0Z  H102  C10  C09   108.95  3.000
 D0Z  H101  C10  C09   108.86  3.000
 D0Z  N11   C10  C09   110.97  3.000
 D0Z  O13   C12  N14   125.36  3.000
 D0Z  N14   C12  C06   115.12  3.000
 D0Z  O13   C12  C06   119.51  3.000
 D0Z  H151  C15  H152  107.32  3.000
 D0Z  H151  C15  N14   108.44  3.000
 D0Z  H152  C15  N14   108.59  3.000
 D0Z  H151  C15  C16   111.29  3.000
 D0Z  H152  C15  C16   110.66  3.000
 D0Z  N14   C15  C16   110.44  3.000
 D0Z  H161  C16  C38   103.74  3.000
 D0Z  H161  C16  C17   105.17  3.000
 D0Z  C38   C16  C17   113.39  3.000
 D0Z  H161  C16  C15   105.66  3.000
 D0Z  C17   C16  C15   113.79  3.000
 D0Z  C38   C16  C15   113.82  3.000
 D0Z  H171  C17  H172  105.65  3.000
 D0Z  H171  C17  C18   108.80  3.000
 D0Z  H172  C17  C18   105.59  3.000
 D0Z  H171  C17  C16   106.83  3.000
 D0Z  H172  C17  C16   108.76  3.000
 D0Z  C18   C17  C16   120.34  3.000
 D0Z  C23   C18  C22   114.40  3.000
 D0Z  C23   C18  C19   106.81  3.000
 D0Z  C22   C18  C19   100.98  3.000
 D0Z  C23   C18  C17   110.75  3.000
 D0Z  C22   C18  C17   113.67  3.000
 D0Z  C19   C18  C17   109.47  3.000
 D0Z  H192  C19  H191  107.16  3.000
 D0Z  H192  C19  C20   113.84  3.000
 D0Z  H191  C19  C20   110.36  3.000
 D0Z  H192  C19  C18   112.39  3.000
 D0Z  H191  C19  C18   108.19  3.000
 D0Z  C20   C19  C18   104.81  3.000
 D0Z  H202  C20  H201  107.18  3.000
 D0Z  H202  C20  C21   110.69  3.000
 D0Z  H201  C20  C21   112.44  3.000
 D0Z  H202  C20  C19   109.80  3.000
 D0Z  H201  C20  C19   112.54  3.000
 D0Z  C21   C20  C19   104.22  3.000
 D0Z  H211  C21  H212  105.85  3.000
 D0Z  H211  C21  C22   112.35  3.000
 D0Z  H212  C21  C22   110.08  3.000
 D0Z  H211  C21  C20   111.77  3.000
 D0Z  H212  C21  C20   111.00  3.000
 D0Z  C22   C21  C20   105.89  3.000
 D0Z  H222  C22  H221  105.63  3.000
 D0Z  H222  C22  C21   109.27  3.000
 D0Z  H221  C22  C21   112.62  3.000
 D0Z  H222  C22  C18   108.08  3.000
 D0Z  H221  C22  C18   113.95  3.000
 D0Z  C21   C22  C18   107.15  3.000
 D0Z  O24   C23  N25   122.06  3.000
 D0Z  N25   C23  C18   116.97  3.000
 D0Z  O24   C23  C18   120.97  3.000
 D0Z  H261  C26  N25   108.00  3.000
 D0Z  H261  C26  C35   108.47  3.000
 D0Z  N25   C26  C35   113.63  3.000
 D0Z  H261  C26  C27   108.14  3.000
 D0Z  C35   C26  C27   109.44  3.000
 D0Z  N25   C26  C27   109.02  3.000
 D0Z  H272  C27  H271  106.94  3.000
 D0Z  H272  C27  C28   111.80  3.000
 D0Z  H271  C27  C28   109.14  3.000
 D0Z  H272  C27  C26   108.04  3.000
 D0Z  H271  C27  C26   109.40  3.000
 D0Z  C28   C27  C26   111.40  3.000
 D0Z  C33   C28  C29   117.62  3.000
 D0Z  C33   C28  C27   120.95  3.000
 D0Z  C29   C28  C27   121.08  3.000
 D0Z  H291  C29  C30   118.94  3.000
 D0Z  H291  C29  C28   119.74  3.000
 D0Z  C30   C29  C28   121.31  3.000
 D0Z  H301  C30  C31   120.11  3.000
 D0Z  H301  C30  C29   119.48  3.000
 D0Z  C31   C30  C29   120.41  3.000
 D0Z  O34   C31  C32   119.21  3.000
 D0Z  O34   C31  C30   121.94  3.000
 D0Z  C32   C31  C30   118.85  3.000
 D0Z  H321  C32  C33   120.19  3.000
 D0Z  H321  C32  C31   119.81  3.000
 D0Z  C33   C32  C31   119.96  3.000
 D0Z  H331  C33  C32   118.86  3.000
 D0Z  H331  C33  C28   119.41  3.000
 D0Z  C32   C33  C28   121.68  3.000
 D0Z  O37   C35  O36   127.34  3.000
 D0Z  O36   C35  C26   114.68  3.000
 D0Z  O37   C35  C26   117.94  3.000
 D0Z  O40   C38  O39   125.24  3.000
 D0Z  O39   C38  C16   117.08  3.000
 D0Z  O40   C38  C16   117.48  3.000
 D0Z  H051  N05  S02   112.43  3.000
 D0Z  H051  N05  C06   113.58  3.000
 D0Z  S02   N05  C06   120.20  3.000
 D0Z  H112  N11  H111  105.49  3.000
 D0Z  H112  N11  C10   109.55  3.000
 D0Z  H111  N11  C10   109.23  3.000
 D0Z  H251  N25  C26   117.72  3.000
 D0Z  H251  N25  C23   118.68  3.000
 D0Z  C26   N25  C23   123.57  3.000
 D0Z  H341  O34  C31   108.75  3.000
 D0Z  O04   S02  O03   119.54  3.000
 D0Z  O03   S02  N05   107.24  3.000
 D0Z  O04   S02  N05   105.99  3.000
 D0Z  N05   S02  C01   107.44  3.000
 D0Z  O03   S02  C01   107.62  3.000
 D0Z  O04   S02  C01   108.46  3.000
 D0Z  H141  N14  C15   111.22  3.000
 D0Z  H141  N14  C12   121.80  3.000
 D0Z  C15   N14  C12   126.89  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
 D0Z  CONST_01  C31   C30  C29  C28     0.00   0.0  0
 D0Z  CONST_02  C31   C32  C33  C28     0.00   0.0  0
 D0Z  CONST_03  C32   C33  C28  C29     0.00   0.0  0
 D0Z  CONST_04  C32   C31  C30  C29     0.00   0.0  0
 D0Z  CONST_05  C33   C28  C29  C30     0.00   0.0  0
 D0Z  CONST_06  C33   C32  C31  C30     0.00   0.0  0
 D0Z  CONST_07  C30   C29  C28  C27   180.00   0.0  0
 D0Z  CONST_08  C32   C33  C28  C27   180.00   0.0  0
 D0Z  CONST_09  O34   C31  C30  C29   180.00   0.0  0
 D0Z  CONST_10  O34   C31  C32  C33   180.00   0.0  0
 D0Z  CONST_11  H301  C30  C29  C28   180.00   0.0  0
 D0Z  CONST_12  H321  C32  C33  C28   180.00   0.0  0
 D0Z  CONST_13  H331  C33  C28  C29   180.00   0.0  0
 D0Z  CONST_14  H291  C29  C30  C31   180.00   0.0  0
 D0Z  CONST_15  C26   N25  C23  C18   180.00   0.0  0
 D0Z  CONST_16  H251  N25  C23  C18     0.00   0.0  0
 D0Z  CONST_17  C15   N14  C12  C06   180.00   0.0  0
 D0Z  CONST_18  O13   C12  N14  C15     0.00   0.0  0
 D0Z  CONST_19  O24   C23  N25  C26     0.00   0.0  0
 D0Z  CONST_20  H141  N14  C12  C06     0.00   0.0  0
 D0Z  Var_01    C21   C20  C19  C18    37.44  30.0  1
 D0Z  Var_02    C20   C21  C22  C18    -7.21  30.0  1
 D0Z  Var_03    C22   C21  C20  C19   -18.32  30.0  1
 D0Z  Var_04    C29   C28  C27  C26   -65.59  30.0  2
 D0Z  Var_05    C06   N05  S02  C01    62.24  30.0  3
 D0Z  Var_06    C09   C08  C07  C06  -179.20  30.0  2
 D0Z  Var_07    C10   C09  C08  C07   179.69  30.0  3
 D0Z  Var_08    N11   C10  C09  C08   178.66  30.0  1
 D0Z  Var_09    C16   C15  N14  C12   136.35  30.0  3
 D0Z  Var_10    H111  N11  C10  C09    66.70  30.0  3
 D0Z  Var_11    H011  C01  S02  N05   179.40  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
 D0Z  chir_01  C06  N05  C12  C07  positiv
 D0Z  chir_02  C16  C15  C38  C17  negativ
 D0Z  chir_03  C18  C19  C22  C23  negativ
 D0Z  chir_04  C26  N25  C27  C35  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
 D0Z  plan-1  C27   0.020
 D0Z  plan-1  C28   0.020
 D0Z  plan-1  C29   0.020
 D0Z  plan-1  C30   0.020
 D0Z  plan-1  C31   0.020
 D0Z  plan-1  C32   0.020
 D0Z  plan-1  C33   0.020
 D0Z  plan-1  O34   0.020
 D0Z  plan-1  H291  0.020
 D0Z  plan-1  H301  0.020
 D0Z  plan-1  H321  0.020
 D0Z  plan-1  H331  0.020
 D0Z  plan-2  C18   0.020
 D0Z  plan-2  C23   0.020
 D0Z  plan-2  C26   0.020
 D0Z  plan-2  N25   0.020
 D0Z  plan-2  O24   0.020
 D0Z  plan-2  H251  0.020
 D0Z  plan-3  C06   0.020
 D0Z  plan-3  C12   0.020
 D0Z  plan-3  C15   0.020
 D0Z  plan-3  N14   0.020
 D0Z  plan-3  H141  0.020
 D0Z  plan-3  O13   0.020
 D0Z  plan-4  C26   0.020
 D0Z  plan-4  C35   0.020
 D0Z  plan-4  O36   0.020
 D0Z  plan-4  O37   0.020
 D0Z  plan-5  C16   0.020
 D0Z  plan-5  C38   0.020
 D0Z  plan-5  O39   0.020
 D0Z  plan-5  O40   0.020

