# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 05:22:51 2021
#   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  80  40  .  2021-08-08  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.781  -14.4659   -5.5513  11.4662
 D0Z  C06   C  CH1   0  -0.195  -14.1808   -4.0805  14.9753
 D0Z  C07   C  CH2   0  -0.450  -15.1897   -3.2718  15.8012
 D0Z  C08   C  CH2   0  -0.461  -15.1150   -1.7597  15.5993
 D0Z  C09   C  CH2   0  -0.434  -13.7488   -1.1560  15.8957
 D0Z  C10   C  CH2   0  -0.269  -13.7522    0.3618  15.7943
 D0Z  C12   C  C     0   0.563  -14.3526   -5.5618  15.3098
 D0Z  C15   C  CH2   0  -0.274  -13.7172   -7.2613  16.9849
 D0Z  C16   C  CH1   0  -0.369  -14.3582   -7.2142  18.3797
 D0Z  C17   C  CH2   0  -0.428  -14.3797   -8.6280  18.9767
 D0Z  C18   C  CT    0  -0.184  -14.5944   -8.7251  20.4906
 D0Z  C19   C  CH2   0  -0.449  -14.5779  -10.2280  20.9306
 D0Z  C20   C  CH2   0  -0.436  -16.0226  -10.5771  21.2812
 D0Z  C21   C  CH2   0  -0.451  -16.5663   -9.2836  21.8742
 D0Z  C22   C  CH2   0  -0.508  -16.0012   -8.2251  20.9260
 D0Z  C23   C  C     0   0.593  -13.4324   -8.0422  21.2089
 D0Z  C26   C  CH1   0  -0.198  -12.6381   -7.1426  23.3315
 D0Z  C27   C  CH2   0  -0.534  -13.2452   -6.3821  24.5285
 D0Z  C28   C  CR6   0   0.076  -14.2495   -7.1874  25.3051
 D0Z  C29   C  CR16  0  -0.318  -15.6129   -7.0649  25.0402
 D0Z  C30   C  CR16  0  -0.318  -16.5564   -7.8335  25.7032
 D0Z  C31   C  CR6   0   0.345  -16.1473   -8.7501  26.6674
 D0Z  C32   C  CR16  0  -0.368  -14.7903   -8.8744  26.9585
 D0Z  C33   C  CR16  0  -0.281  -13.8604   -8.1016  26.2814
 D0Z  C35   C  C     0   0.552  -11.7536   -8.2922  23.7921
 D0Z  C38   C  C     0   0.553  -15.7357   -6.6082  18.2401
 D0Z  N05   N  NC1   0  -0.770  -14.4389   -3.8566  13.5664
 D0Z  N11   N  NH2   0  -0.801  -12.4340    0.9043  16.0893
 D0Z  N25   N  NH1   0  -0.639  -13.6781   -7.6154  22.4651
 D0Z  O13   O  O     0  -0.473  -15.1160   -6.2819  14.6915
 D0Z  O24   O  O     0  -0.486  -12.3286   -7.9205  20.6994
 D0Z  O34   O  OH1   0  -0.631  -17.0946   -9.4777  27.2907
 D0Z  O37   O  O     0  -0.424  -12.0068   -9.4582  23.6423
 D0Z  O39   O  OH1   0  -0.587  -15.8539   -5.4471  18.8743
 D0Z  O40   O  O     0  -0.439  -16.6310   -7.1020  17.6001
 D0Z  S02   S  S     0   1.349  -13.4282   -4.4745  12.4193
 D0Z  H011  H  HCH3  0   0.292  -14.8736   -6.3188  12.1168
 D0Z  H012  H  HCH3  0   0.289  -15.2680   -4.9646  11.0245
 D0Z  H013  H  HCH3  0   0.293  -13.8560   -5.9967  10.6820
 D0Z  H061  H  HCH1  0   0.275  -13.1701   -3.7621  15.2536
 D0Z  H072  H  HCH2  0   0.257  -16.1984   -3.6248  15.5722
 D0Z  H071  H  HCH2  0   0.249  -15.0072   -3.4943  16.8548
 D0Z  H081  H  HCH2  0   0.247  -15.8633   -1.3068  16.2554
 D0Z  H082  H  HCH2  0   0.224  -15.4275   -1.4872  14.5850
 D0Z  H092  H  HCH2  0   0.221  -12.9953   -1.5484  15.2060
 D0Z  H091  H  HCH2  0   0.219  -13.4317   -1.4524  16.9022
 D0Z  H101  H  HCH2  0   0.189  -14.5471    0.7598  16.4421
 D0Z  H102  H  HCH2  0   0.214  -14.0198    0.6483  14.7736
 D0Z  H152  H  HCH2  0   0.261  -14.2816   -7.9207  16.3274
 D0Z  H151  H  HCH2  0   0.269  -12.7121   -7.6749  17.0843
 D0Z  H161  H  HCH1  0   0.275  -13.7463   -6.5615  19.0051
 D0Z  H172  H  HCH2  0   0.252  -15.1453   -9.2268  18.4752
 D0Z  H171  H  HCH2  0   0.252  -13.4239   -9.0953  18.7336
 D0Z  H191  H  HCH2  0   0.251  -14.1596  -10.8630  20.1482
 D0Z  H192  H  HCH2  0   0.249  -13.9499  -10.3631  21.8140
 D0Z  H201  H  HCH2  0   0.227  -16.5839  -10.8344  20.3786
 D0Z  H202  H  HCH2  0   0.240  -16.0899  -11.4277  21.9605
 D0Z  H212  H  HCH2  0   0.221  -16.2100   -9.1557  22.9027
 D0Z  H211  H  HCH2  0   0.247  -17.6554   -9.2518  21.9208
 D0Z  H221  H  HCH2  0   0.252  -16.0014   -7.2131  21.3340
 D0Z  H222  H  HCH2  0   0.259  -16.6504   -8.2054  20.0496
 D0Z  H261  H  HCH1  0   0.304  -12.0059   -6.4384  22.7849
 D0Z  H271  H  HCH2  0   0.279  -12.4330   -6.0414  25.1715
 D0Z  H272  H  HCH2  0   0.279  -13.7212   -5.4850  24.1291
 D0Z  H291  H  HCR6  0   0.265  -15.9527   -6.3424  24.3058
 D0Z  H301  H  HCR6  0   0.266  -17.6091   -7.7204  25.4764
 D0Z  H321  H  HCR6  0   0.273  -14.4573   -9.5729  27.7181
 D0Z  H331  H  HCR6  0   0.254  -12.8129   -8.2104  26.5371
 D0Z  H051  H  HNC1  0   0.422  -14.7996   -2.9445  13.3172
 D0Z  H111  H  HNH2  0   0.346  -12.4440    1.9078  15.9597
 D0Z  H112  H  HNH2  0   0.338  -12.2278    0.7609  17.0706
 D0Z  H251  H  HNH1  0   0.409  -14.5436   -7.8860  22.9042
 D0Z  H341  H  HOH1  0   0.475  -16.6908  -10.0787  27.9266
 D0Z  H2    H  HOH1  0   0.485  -10.1237   -8.5844  24.7130
 D0Z  H3    H  HOH1  0   0.478  -16.7484   -5.0936  18.7519
 D0Z  N14   N  NH1   0  -0.643  -13.6351   -5.9570  16.3744
 D0Z  O03   O  OS    0  -0.668  -12.4265   -5.2765  13.1118
 D0Z  O04   O  OS    0  -0.670  -12.9907   -3.3983  11.5396
 D0Z  O36   O  OH1   0  -0.593  -10.6647   -7.8429  24.4016
 D0Z  H141  H  HNH1  0   0.404  -12.9907   -5.3016  16.7886

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    1.457  0.020  1.457
 D0Z  C01  S02   single    1.773  0.020  1.773
 D0Z  S02  O03   double    1.458  0.020  1.458
 D0Z  S02  N05   single    1.649  0.020  1.649
 D0Z  N05  C06   single    1.450  0.020  1.450
 D0Z  N11  C10   single    1.456  0.020  1.456
 D0Z  O13  C12   double    1.218  0.020  1.218
 D0Z  C06  C12   single    1.528  0.020  1.528
 D0Z  C06  C07   single    1.534  0.020  1.534
 D0Z  C10  C09   single    1.521  0.020  1.521
 D0Z  C08  C09   single    1.523  0.020  1.523
 D0Z  C08  C07   single    1.527  0.020  1.527
 D0Z  C12  N14   single    1.343  0.020  1.343
 D0Z  N14  C15   single    1.442  0.020  1.442
 D0Z  C15  C16   single    1.536  0.020  1.536
 D0Z  O40  C38   double    1.206  0.020  1.206
 D0Z  C16  C38   single    1.511  0.020  1.511
 D0Z  C16  C17   single    1.535  0.020  1.535
 D0Z  C38  O39   single    1.328  0.020  1.328
 D0Z  C17  C18   single    1.532  0.020  1.532
 D0Z  C18  C19   single    1.566  0.020  1.566
 D0Z  C18  C22   single    1.555  0.020  1.555
 D0Z  C18  C23   single    1.527  0.020  1.527
 D0Z  O24  C23   double    1.222  0.020  1.222
 D0Z  C19  C20   single    1.527  0.020  1.527
 D0Z  C22  C21   single    1.529  0.020  1.529
 D0Z  C20  C21   single    1.523  0.020  1.523
 D0Z  C23  N25   single    1.349  0.020  1.349
 D0Z  N25  C26   single    1.434  0.020  1.434
 D0Z  C26  C35   single    1.522  0.020  1.522
 D0Z  C26  C27   single    1.543  0.020  1.543
 D0Z  O37  C35   double    1.203  0.020  1.203
 D0Z  C35  O36   single    1.326  0.020  1.326
 D0Z  C27  C28   single    1.503  0.020  1.503
 D0Z  C29  C28   aromatic  1.394  0.020  1.394
 D0Z  C29  C30   aromatic  1.386  0.020  1.386
 D0Z  C28  C33   aromatic  1.393  0.020  1.393
 D0Z  C30  C31   aromatic  1.392  0.020  1.392
 D0Z  C33  C32   aromatic  1.386  0.020  1.386
 D0Z  C31  C32   aromatic  1.393  0.020  1.393
 D0Z  C31  O34   single    1.347  0.020  1.347
 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
 D0Z  O36  H2    single    0.850  0.020  0.980
 D0Z  O39  H3    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  109.96  3.000
 D0Z  H013  C01  H011  110.66  3.000
 D0Z  H012  C01  H011  110.35  3.000
 D0Z  H013  C01  S02   107.92  3.000
 D0Z  H012  C01  S02   108.80  3.000
 D0Z  H011  C01  S02   109.08  3.000
 D0Z  H061  C06  N05   111.48  3.000
 D0Z  H061  C06  C12   109.25  3.000
 D0Z  N05   C06  C12   110.02  3.000
 D0Z  H061  C06  C07   108.47  3.000
 D0Z  C12   C06  C07   108.61  3.000
 D0Z  N05   C06  C07   108.94  3.000
 D0Z  H071  C07  H072  106.89  3.000
 D0Z  H071  C07  C08   108.73  3.000
 D0Z  H072  C07  C08   109.71  3.000
 D0Z  H071  C07  C06   107.58  3.000
 D0Z  H072  C07  C06   108.90  3.000
 D0Z  C08   C07  C06   114.74  3.000
 D0Z  H082  C08  H081  104.91  3.000
 D0Z  H082  C08  C09   109.72  3.000
 D0Z  H081  C08  C09   109.45  3.000
 D0Z  H082  C08  C07   110.77  3.000
 D0Z  H081  C08  C07   107.30  3.000
 D0Z  C09   C08  C07   114.24  3.000
 D0Z  H091  C09  H092  106.42  3.000
 D0Z  H091  C09  C10   109.37  3.000
 D0Z  H092  C09  C10   108.50  3.000
 D0Z  H091  C09  C08   109.33  3.000
 D0Z  H092  C09  C08   110.67  3.000
 D0Z  C10   C09  C08   112.37  3.000
 D0Z  H102  C10  H101  106.14  3.000
 D0Z  H102  C10  N11   108.25  3.000
 D0Z  H101  C10  N11   113.60  3.000
 D0Z  H102  C10  C09   108.92  3.000
 D0Z  H101  C10  C09   108.87  3.000
 D0Z  N11   C10  C09   110.87  3.000
 D0Z  O13   C12  N14   124.27  3.000
 D0Z  N14   C12  C06   113.49  3.000
 D0Z  O13   C12  C06   122.17  3.000
 D0Z  H151  C15  H152  107.63  3.000
 D0Z  H151  C15  N14   109.20  3.000
 D0Z  H152  C15  N14   108.76  3.000
 D0Z  H151  C15  C16   108.26  3.000
 D0Z  H152  C15  C16   110.52  3.000
 D0Z  N14   C15  C16   112.36  3.000
 D0Z  H161  C16  C38   108.91  3.000
 D0Z  H161  C16  C17   109.62  3.000
 D0Z  C38   C16  C17   113.11  3.000
 D0Z  H161  C16  C15   107.74  3.000
 D0Z  C17   C16  C15   109.32  3.000
 D0Z  C38   C16  C15   107.99  3.000
 D0Z  H171  C17  H172  106.05  3.000
 D0Z  H171  C17  C18   108.40  3.000
 D0Z  H172  C17  C18   108.68  3.000
 D0Z  H171  C17  C16   107.19  3.000
 D0Z  H172  C17  C16   109.62  3.000
 D0Z  C18   C17  C16   116.40  3.000
 D0Z  C23   C18  C22   114.38  3.000
 D0Z  C23   C18  C19   106.79  3.000
 D0Z  C22   C18  C19   103.85  3.000
 D0Z  C23   C18  C17   109.25  3.000
 D0Z  C22   C18  C17   112.52  3.000
 D0Z  C19   C18  C17   109.70  3.000
 D0Z  H192  C19  H191  106.71  3.000
 D0Z  H192  C19  C20   109.26  3.000
 D0Z  H191  C19  C20   113.22  3.000
 D0Z  H192  C19  C18   110.62  3.000
 D0Z  H191  C19  C18   111.17  3.000
 D0Z  C20   C19  C18   105.90  3.000
 D0Z  H202  C20  H201  107.39  3.000
 D0Z  H202  C20  C21   113.44  3.000
 D0Z  H201  C20  C21   109.74  3.000
 D0Z  H202  C20  C19   112.31  3.000
 D0Z  H201  C20  C19   110.48  3.000
 D0Z  C21   C20  C19   103.47  3.000
 D0Z  H211  C21  H212  106.33  3.000
 D0Z  H211  C21  C22   112.04  3.000
 D0Z  H212  C21  C22   112.39  3.000
 D0Z  H211  C21  C20   113.45  3.000
 D0Z  H212  C21  C20   110.39  3.000
 D0Z  C22   C21  C20   102.39  3.000
 D0Z  H222  C22  H221  106.47  3.000
 D0Z  H222  C22  C21   106.90  3.000
 D0Z  H221  C22  C21   114.20  3.000
 D0Z  H222  C22  C18   108.62  3.000
 D0Z  H221  C22  C18   113.77  3.000
 D0Z  C21   C22  C18   106.58  3.000
 D0Z  O24   C23  N25   121.42  3.000
 D0Z  N25   C23  C18   116.15  3.000
 D0Z  O24   C23  C18   122.40  3.000
 D0Z  H261  C26  N25   109.26  3.000
 D0Z  H261  C26  C35   107.57  3.000
 D0Z  N25   C26  C35   110.82  3.000
 D0Z  H261  C26  C27   107.34  3.000
 D0Z  C35   C26  C27   111.49  3.000
 D0Z  N25   C26  C27   110.24  3.000
 D0Z  H272  C27  H271  106.49  3.000
 D0Z  H272  C27  C28   109.76  3.000
 D0Z  H271  C27  C28   111.12  3.000
 D0Z  H272  C27  C26   107.03  3.000
 D0Z  H271  C27  C26   108.56  3.000
 D0Z  C28   C27  C26   113.56  3.000
 D0Z  C33   C28  C29   117.65  3.000
 D0Z  C33   C28  C27   121.80  3.000
 D0Z  C29   C28  C27   120.53  3.000
 D0Z  H291  C29  C30   118.68  3.000
 D0Z  H291  C29  C28   119.57  3.000
 D0Z  C30   C29  C28   121.74  3.000
 D0Z  H301  C30  C31   119.98  3.000
 D0Z  H301  C30  C29   120.25  3.000
 D0Z  C31   C30  C29   119.77  3.000
 D0Z  O34   C31  C32   122.68  3.000
 D0Z  O34   C31  C30   118.00  3.000
 D0Z  C32   C31  C30   119.32  3.000
 D0Z  H321  C32  C33   119.70  3.000
 D0Z  H321  C32  C31   120.19  3.000
 D0Z  C33   C32  C31   120.11  3.000
 D0Z  H331  C33  C32   118.51  3.000
 D0Z  H331  C33  C28   120.09  3.000
 D0Z  C32   C33  C28   121.40  3.000
 D0Z  O37   C35  O36   123.96  3.000
 D0Z  O36   C35  C26   111.12  3.000
 D0Z  O37   C35  C26   124.91  3.000
 D0Z  O40   C38  O39   123.04  3.000
 D0Z  O39   C38  C16   112.80  3.000
 D0Z  O40   C38  C16   124.15  3.000
 D0Z  H051  N05  S02   112.64  3.000
 D0Z  H051  N05  C06   116.23  3.000
 D0Z  S02   N05  C06   120.60  3.000
 D0Z  H112  N11  H111  105.45  3.000
 D0Z  H112  N11  C10   109.14  3.000
 D0Z  H111  N11  C10   109.55  3.000
 D0Z  H251  N25  C26   116.64  3.000
 D0Z  H251  N25  C23   118.51  3.000
 D0Z  C26   N25  C23   122.33  3.000
 D0Z  H341  O34  C31   110.33  3.000
 D0Z  H3    O39  C38   109.91  3.000
 D0Z  O04   S02  O03   119.12  3.000
 D0Z  O03   S02  N05   107.27  3.000
 D0Z  O04   S02  N05   109.09  3.000
 D0Z  N05   S02  C01   104.05  3.000
 D0Z  O03   S02  C01   108.86  3.000
 D0Z  O04   S02  C01   107.44  3.000
 D0Z  H141  N14  C15   116.77  3.000
 D0Z  H141  N14  C12   118.40  3.000
 D0Z  C15   N14  C12   124.83  3.000
 D0Z  H2    O36  C35   110.29  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  CONST_21  H3    O39  C38  C16   180.00   0.0  0
 D0Z  CONST_22  H2    O36  C35  C26   180.00   0.0  0
 D0Z  Var_01    C21   C20  C19  C18   -34.25  30.0  1
 D0Z  Var_02    C20   C21  C22  C18   -35.08  30.0  1
 D0Z  Var_03    C22   C21  C20  C19    42.52  30.0  1
 D0Z  Var_04    C29   C28  C27  C26   -95.65  30.0  2
 D0Z  Var_05    C06   N05  S02  C01   119.34  30.0  3
 D0Z  Var_06    C09   C08  C07  C06   -57.24  30.0  2
 D0Z  Var_07    C10   C09  C08  C07  -175.20  30.0  3
 D0Z  Var_08    N11   C10  C09  C08   179.74  30.0  2
 D0Z  Var_09    C16   C15  N14  C12  -110.88  30.0  3
 D0Z  Var_10    H111  N11  C10  C09   176.47  30.0  3
 D0Z  Var_11    H011  C01  S02  N05   -59.77  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  O13   0.020
 D0Z  plan-3  N14   0.020
 D0Z  plan-3  H141  0.020
 D0Z  plan-4  C26   0.020
 D0Z  plan-4  C35   0.020
 D0Z  plan-4  O37   0.020
 D0Z  plan-4  H2    0.020
 D0Z  plan-4  O36   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
 D0Z  plan-5  H3    0.020

