# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 11:05:34 2022
#   Inital geometry file: a 205 line input string
#   Ligand name: (2S)-N-[(1R,2S,3S,4R,5S)-4-{[(2S,3R)-3-(acetylamino)-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-5-amino-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(=CC[C@H]3NC(C)=O)CNCCO)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN
#
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
 PZC  PZC  (2S)-N-[(1R,2S,3S,4R,5S)-4-{[(2S,3R)-3-(acetylamino)-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-5-amino-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide  ligand  94  44  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PZC
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
 PZC  C01  C  CH3   0  -0.524  -48.8658  13.6950  -19.5276
 PZC  C03  C  CH1   0  -0.087  -50.4450  11.9152  -18.9213
 PZC  C04  C  CH1   0   0.033  -50.6146  10.5243  -19.5406
 PZC  C06  C  CH1   0   0.232  -51.1661   9.5117  -18.5246
 PZC  C08  C  CH2   0  -0.183  -52.2062  11.2334  -17.2856
 PZC  C09  C  CT    0   0.148  -51.7553  12.3426  -18.2314
 PZC  C10  C  CH3   0  -0.682  -51.5784  13.6260  -17.4271
 PZC  C13  C  CH1   0   0.041  -50.2364   8.0265  -16.8783
 PZC  C14  C  CH1   0   0.021  -49.9188   8.3288  -15.4146
 PZC  C16  C  CH1   0   0.040  -49.8009   7.0421  -14.5968
 PZC  C18  C  CR16  0   0.271  -50.5625   7.3223  -12.3432
 PZC  C20  C  CR6   0   0.373  -50.0908   5.3833  -11.0555
 PZC  C21  C  CR16  0  -0.399  -49.1740   6.0239  -10.3324
 PZC  C22  C  C     0  -0.442  -48.9504   7.4981  -10.4426
 PZC  C23  C  CR16  0  -0.157  -50.1531   8.1432  -11.1211
 PZC  C26  C  CH3   0  -0.777  -50.2033  11.9057  -11.5929
 PZC  C28  C  CH2   0  -0.364  -50.4110   3.9279  -10.9128
 PZC  C30  C  CH2   0  -0.313  -50.5215   1.8000  -12.1169
 PZC  C31  C  CH2   0  -0.139  -51.8264   1.6433  -12.8693
 PZC  C33  C  CH1   0  -0.117  -48.6920   6.1431  -15.1440
 PZC  C35  C  CH2   0  -0.455  -49.0424   5.7898  -16.5823
 PZC  C36  C  CH1   0  -0.073  -49.2020   7.0416  -17.4444
 PZC  C40  C  CH1   0  -0.059  -50.3635   5.6272  -20.8015
 PZC  C42  C  CH2   0  -0.451  -50.1219   4.1214  -20.8781
 PZC  C43  C  CH2   0  -0.293  -50.1617   3.5379  -22.2876
 PZC  N02  N  NH1   0  -0.603  -49.9804  12.8609  -19.9205
 PZC  N24  N  NH1   0  -0.639  -49.8991   9.5130  -11.4910
 PZC  N29  N  NH1   0  -0.599  -50.0281   3.1698  -12.0934
 PZC  N34  N  NH2   0  -0.794  -48.4459   4.9393  -14.3753
 PZC  N37  N  NH1   0  -0.646  -49.4276   6.7136  -18.8411
 PZC  N44  N  NH2   0  -0.797  -48.9357   3.7713  -23.0362
 PZC  O05  O  OH1   0  -0.662  -49.3684  10.1184  -20.0453
 PZC  O07  O  O2    0  -0.487  -52.3395   9.9848  -17.9318
 PZC  O11  O  OH1   0  -0.676  -52.7030  12.5285  -19.2708
 PZC  O12  O  O2    0  -0.507  -50.1645   9.2410  -17.5957
 PZC  O15  O  OH1   0  -0.658  -50.9354   9.1612  -14.9100
 PZC  O17  O  O2    0  -0.512  -49.5103   7.3712  -13.2479
 PZC  O19  O  O     0  -0.487  -50.8784   5.9970  -11.9825
 PZC  O27  O  O     0  -0.488  -51.7117  10.4203  -10.4865
 PZC  O32  O  OH1   0  -0.665  -52.8695   2.3050  -12.1874
 PZC  O39  O  O     0  -0.497  -51.4505   5.6974  -18.6706
 PZC  O41  O  OH1   0  -0.661  -49.3335   6.3057  -21.4844
 PZC  H1   H  HCH3  0   0.226  -48.6116  14.3668  -20.3483
 PZC  H2   H  HCH3  0   0.194  -49.0319  14.3140  -18.6357
 PZC  H3   H  HCH3  0   0.221  -47.9878  13.0763  -19.3343
 PZC  H4   H  HCH1  0   0.236  -49.6846  11.8346  -18.1354
 PZC  H5   H  HCH1  0   0.208  -51.3580  10.5947  -20.3464
 PZC  H6   H  HCH1  0   0.232  -51.4722   8.5971  -19.0469
 PZC  H7   H  HCH2  0   0.215  -51.5175  11.1708  -16.4382
 PZC  H8   H  HCH2  0   0.232  -53.1928  11.4764  -16.8801
 PZC  H9   H  HCH3  0   0.231  -50.8086  13.5125  -16.6635
 PZC  H10  H  HCH3  0   0.242  -51.3024  14.4632  -18.0681
 PZC  H11  H  HCH3  0   0.236  -52.5098  13.8923  -16.9202
 PZC  H12  H  HCH1  0   0.235  -51.2408   7.5911  -16.9342
 PZC  H13  H  HCH1  0   0.216  -48.9461   8.8439  -15.3814
 PZC  H14  H  HCH1  0   0.224  -50.7498   6.4884  -14.6562
 PZC  H15  H  HCR6  0   0.241  -51.4851   7.7153  -12.7810
 PZC  H17  H  HCR6  0   0.249  -48.5888   5.4540   -9.6230
 PZC  H19  H  H     0   0.256  -48.8172   7.9372   -9.4515
 PZC  H20  H  H     0   0.246  -48.0306   7.7166  -10.9966
 PZC  H21  H  HCR6  0   0.281  -50.9974   8.1416  -10.4302
 PZC  H22  H  HCH3  0   0.265  -50.9908  12.3933  -12.1671
 PZC  H23  H  HCH3  0   0.267  -50.0044  12.5302  -10.7217
 PZC  H24  H  HCH3  0   0.249  -49.3023  11.8697  -12.2023
 PZC  H25  H  HCH2  0   0.249  -51.4869   3.8213  -10.7634
 PZC  H26  H  HCH2  0   0.221  -49.9306   3.5587   -9.9966
 PZC  H27  H  HCH2  0   0.204  -50.6198   1.3710  -11.1089
 PZC  H28  H  HCH2  0   0.238  -49.7859   1.1844  -12.6382
 PZC  H29  H  HCH2  0   0.189  -51.6911   2.0429  -13.8825
 PZC  H30  H  HCH2  0   0.188  -52.0344   0.5695  -12.9715
 PZC  H31  H  HCH1  0   0.227  -47.7584   6.7199  -15.1483
 PZC  H32  H  HCH2  0   0.237  -49.9588   5.1937  -16.5951
 PZC  H33  H  HCH2  0   0.250  -48.2502   5.1713  -17.0076
 PZC  H34  H  HCH1  0   0.259  -48.2423   7.5671  -17.4323
 PZC  H35  H  HCH1  0   0.245  -51.3401   5.8431  -21.2530
 PZC  H36  H  HCH2  0   0.246  -50.8982   3.6367  -20.2835
 PZC  H37  H  HCH2  0   0.231  -49.1646   3.8754  -20.4072
 PZC  H38  H  HCH2  0   0.190  -51.0689   3.9042  -22.7916
 PZC  H39  H  HCH2  0   0.226  -50.2882   2.4570  -22.1931
 PZC  H40  H  HNH1  0   0.344  -50.7506  13.4247  -20.2523
 PZC  H42  H  HNH1  0   0.401  -49.0537   9.7033  -12.0062
 PZC  H43  H  HNH1  0   0.352  -49.0182   3.1531  -12.1381
 PZC  H45  H  HNH2  0   0.345  -48.1333   5.1943  -13.4463
 PZC  H46  H  HNH2  0   0.334  -49.3115   4.4300  -14.2298
 PZC  H48  H  HNH1  0   0.400  -48.6795   6.9083  -19.4874
 PZC  H49  H  HNH2  0   0.341  -49.0085   3.3199  -23.9389
 PZC  H50  H  HNH2  0   0.340  -48.8349   4.7594  -23.2230
 PZC  H52  H  HOH1  0   0.445  -49.4870   9.2927  -20.5228
 PZC  H53  H  HOH1  0   0.448  -53.5104  12.8905  -18.8898
 PZC  H54  H  HOH1  0   0.451  -50.5825   9.6684  -14.1730
 PZC  H55  H  HOH1  0   0.452  -53.6594   2.2672  -12.7341
 PZC  H56  H  HOH1  0   0.466  -49.6706   7.1495  -21.8007
 PZC  C25  C  C     0   0.516  -50.6844  10.5516  -11.1343
 PZC  C38  C  C     0   0.500  -50.4706   6.0282  -19.3261

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
 PZC  C43  N44  single  1.455  0.020  1.455
 PZC  C43  C42  single  1.526  0.020  1.526
 PZC  O41  C40  single  1.410  0.020  1.410
 PZC  C01  N02  single  1.447  0.020  1.447
 PZC  C42  C40  single  1.527  0.020  1.527
 PZC  N02  C03  single  1.452  0.020  1.452
 PZC  C40  C38  single  1.533  0.020  1.533
 PZC  O05  C04  single  1.404  0.020  1.404
 PZC  O11  C09  single  1.419  0.020  1.419
 PZC  C04  C03  single  1.532  0.020  1.532
 PZC  C04  C06  single  1.537  0.020  1.537
 PZC  C03  C09  single  1.541  0.020  1.541
 PZC  C38  N37  single  1.339  0.020  1.339
 PZC  C38  O39  double  1.224  0.020  1.224
 PZC  C09  C10  single  1.525  0.020  1.525
 PZC  C09  C08  single  1.526  0.020  1.526
 PZC  N37  C36  single  1.452  0.020  1.452
 PZC  C06  O12  single  1.393  0.020  1.393
 PZC  C06  O07  single  1.397  0.020  1.397
 PZC  O12  C13  single  1.412  0.020  1.412
 PZC  C08  O07  single  1.412  0.020  1.412
 PZC  C36  C13  single  1.536  0.020  1.536
 PZC  C36  C35  single  1.528  0.020  1.528
 PZC  C13  C14  single  1.528  0.020  1.528
 PZC  C35  C33  single  1.522  0.020  1.522
 PZC  C14  O15  single  1.407  0.020  1.407
 PZC  C14  C16  single  1.529  0.020  1.529
 PZC  C33  C16  single  1.529  0.020  1.529
 PZC  C33  N34  single  1.449  0.020  1.449
 PZC  C30  C31  single  1.514  0.020  1.514
 PZC  C30  N29  single  1.456  0.020  1.456
 PZC  O32  C31  single  1.411  0.020  1.411
 PZC  C16  O17  single  1.419  0.020  1.419
 PZC  N29  C28  single  1.454  0.020  1.454
 PZC  O17  C18  single  1.388  0.020  1.388
 PZC  C28  C20  single  1.497  0.020  1.497
 PZC  O19  C18  single  1.409  0.020  1.409
 PZC  O19  C20  single  1.362  0.020  1.362
 PZC  C18  C23  single  1.528  0.020  1.528
 PZC  C20  C21  double  1.332  0.020  1.332
 PZC  C21  C22  single  1.495  0.020  1.495
 PZC  C23  N24  single  1.441  0.020  1.441
 PZC  C23  C22  single  1.524  0.020  1.524
 PZC  N24  C25  single  1.350  0.020  1.350
 PZC  C25  C26  single  1.508  0.020  1.508
 PZC  C25  O27  double  1.222  0.020  1.222
 PZC  C01  H1   single  0.970  0.020  1.090
 PZC  C01  H2   single  0.970  0.020  1.090
 PZC  C01  H3   single  0.970  0.020  1.090
 PZC  C03  H4   single  0.970  0.020  1.090
 PZC  C04  H5   single  0.970  0.020  1.090
 PZC  C06  H6   single  0.970  0.020  1.090
 PZC  C08  H7   single  0.970  0.020  1.090
 PZC  C08  H8   single  0.970  0.020  1.090
 PZC  C10  H9   single  0.970  0.020  1.090
 PZC  C10  H10  single  0.970  0.020  1.090
 PZC  C10  H11  single  0.970  0.020  1.090
 PZC  C13  H12  single  0.970  0.020  1.090
 PZC  C14  H13  single  0.970  0.020  1.090
 PZC  C16  H14  single  0.970  0.020  1.090
 PZC  C18  H15  single  0.970  0.020  1.090
 PZC  C21  H17  single  0.930  0.020  1.080
 PZC  C22  H19  single  0.970  0.020  1.090
 PZC  C22  H20  single  0.970  0.020  1.090
 PZC  C23  H21  single  0.970  0.020  1.090
 PZC  C26  H22  single  0.970  0.020  1.090
 PZC  C26  H23  single  0.970  0.020  1.090
 PZC  C26  H24  single  0.970  0.020  1.090
 PZC  C28  H25  single  0.970  0.020  1.090
 PZC  C28  H26  single  0.970  0.020  1.090
 PZC  C30  H27  single  0.970  0.020  1.090
 PZC  C30  H28  single  0.970  0.020  1.090
 PZC  C31  H29  single  0.970  0.020  1.090
 PZC  C31  H30  single  0.970  0.020  1.090
 PZC  C33  H31  single  0.970  0.020  1.090
 PZC  C35  H32  single  0.970  0.020  1.090
 PZC  C35  H33  single  0.970  0.020  1.090
 PZC  C36  H34  single  0.970  0.020  1.090
 PZC  C40  H35  single  0.970  0.020  1.090
 PZC  C42  H36  single  0.970  0.020  1.090
 PZC  C42  H37  single  0.970  0.020  1.090
 PZC  C43  H38  single  0.970  0.020  1.090
 PZC  C43  H39  single  0.970  0.020  1.090
 PZC  N02  H40  single  0.890  0.020  1.040
 PZC  N24  H42  single  0.860  0.020  1.020
 PZC  N29  H43  single  0.890  0.020  1.040
 PZC  N34  H45  single  0.890  0.020  1.040
 PZC  N34  H46  single  0.890  0.020  1.040
 PZC  N37  H48  single  0.860  0.020  1.020
 PZC  N44  H49  single  0.890  0.020  1.040
 PZC  N44  H50  single  0.890  0.020  1.040
 PZC  O05  H52  single  0.850  0.020  0.980
 PZC  O11  H53  single  0.850  0.020  0.980
 PZC  O15  H54  single  0.850  0.020  0.980
 PZC  O32  H55  single  0.850  0.020  0.980
 PZC  O41  H56  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
 PZC  H3   C01  H2   107.30  3.000
 PZC  H3   C01  H1   107.15  3.000
 PZC  H2   C01  H1   107.41  3.000
 PZC  H3   C01  N02  109.94  3.000
 PZC  H2   C01  N02  115.41  3.000
 PZC  H1   C01  N02  109.29  3.000
 PZC  H4   C03  N02  108.61  3.000
 PZC  H4   C03  C09  106.80  3.000
 PZC  N02  C03  C09  113.54  3.000
 PZC  H4   C03  C04  107.45  3.000
 PZC  C09  C03  C04  109.79  3.000
 PZC  N02  C03  C04  110.40  3.000
 PZC  H5   C04  O05  110.81  3.000
 PZC  H5   C04  C06  106.52  3.000
 PZC  O05  C04  C06  111.45  3.000
 PZC  H5   C04  C03  108.25  3.000
 PZC  C06  C04  C03  111.76  3.000
 PZC  O05  C04  C03  108.02  3.000
 PZC  H6   C06  O12  110.87  3.000
 PZC  H6   C06  O07  104.48  3.000
 PZC  O12  C06  O07  112.76  3.000
 PZC  H6   C06  C04  109.56  3.000
 PZC  O07  C06  C04  111.03  3.000
 PZC  O12  C06  C04  108.12  3.000
 PZC  H8   C08  H7   107.06  3.000
 PZC  H8   C08  O07  106.32  3.000
 PZC  H7   C08  O07  111.30  3.000
 PZC  H8   C08  C09  109.56  3.000
 PZC  H7   C08  C09  109.62  3.000
 PZC  O07  C08  C09  112.77  3.000
 PZC  O11  C09  C10  110.71  3.000
 PZC  C10  C09  C08  108.62  3.000
 PZC  O11  C09  C08  110.61  3.000
 PZC  C08  C09  C03  109.09  3.000
 PZC  C10  C09  C03  111.77  3.000
 PZC  O11  C09  C03  106.03  3.000
 PZC  H11  C10  H10  107.54  3.000
 PZC  H11  C10  H9   107.58  3.000
 PZC  H10  C10  H9   108.25  3.000
 PZC  H11  C10  C09  110.53  3.000
 PZC  H10  C10  C09  111.44  3.000
 PZC  H9   C10  C09  111.33  3.000
 PZC  H12  C13  O12  111.24  3.000
 PZC  H12  C13  C36  110.09  3.000
 PZC  O12  C13  C36  109.26  3.000
 PZC  H12  C13  C14  108.53  3.000
 PZC  C36  C13  C14  109.87  3.000
 PZC  O12  C13  C14  107.81  3.000
 PZC  H13  C14  O15  110.52  3.000
 PZC  H13  C14  C16  108.02  3.000
 PZC  O15  C14  C16  111.20  3.000
 PZC  H13  C14  C13  107.76  3.000
 PZC  C16  C14  C13  111.22  3.000
 PZC  O15  C14  C13  108.08  3.000
 PZC  H14  C16  O17  110.17  3.000
 PZC  H14  C16  C33  108.08  3.000
 PZC  O17  C16  C33  109.16  3.000
 PZC  H14  C16  C14  109.15  3.000
 PZC  O17  C16  C14  109.22  3.000
 PZC  C33  C16  C14  111.06  3.000
 PZC  H15  C18  O19  104.54  3.000
 PZC  H15  C18  O17  111.45  3.000
 PZC  O19  C18  O17  111.70  3.000
 PZC  H15  C18  C23  110.67  3.000
 PZC  O19  C18  C23  111.13  3.000
 PZC  O17  C18  C23  107.41  3.000
 PZC  O19  C20  C28  112.28  3.000
 PZC  O19  C20  C21  123.41  3.000
 PZC  C28  C20  C21  124.27  3.000
 PZC  H17  C21  C22  119.13  3.000
 PZC  H17  C21  C20  118.36  3.000
 PZC  C22  C21  C20  122.50  3.000
 PZC  H20  C22  H19  106.03  3.000
 PZC  H20  C22  C23  110.67  3.000
 PZC  H19  C22  C23  109.27  3.000
 PZC  H20  C22  C21  111.06  3.000
 PZC  H19  C22  C21  110.35  3.000
 PZC  C23  C22  C21  109.40  3.000
 PZC  H21  C23  N24  107.48  3.000
 PZC  H21  C23  C22  109.15  3.000
 PZC  N24  C23  C22  112.17  3.000
 PZC  H21  C23  C18  107.36  3.000
 PZC  C22  C23  C18  109.88  3.000
 PZC  N24  C23  C18  110.64  3.000
 PZC  H24  C26  H23  108.38  3.000
 PZC  H24  C26  H22  108.54  3.000
 PZC  H23  C26  H22  107.26  3.000
 PZC  H24  C26  C25  113.87  3.000
 PZC  H23  C26  C25  109.24  3.000
 PZC  H22  C26  C25  109.35  3.000
 PZC  H26  C28  H25  106.51  3.000
 PZC  H26  C28  N29  112.75  3.000
 PZC  H25  C28  N29  108.64  3.000
 PZC  H26  C28  C20  108.23  3.000
 PZC  H25  C28  C20  108.60  3.000
 PZC  N29  C28  C20  111.91  3.000
 PZC  H28  C30  H27  106.13  3.000
 PZC  H28  C30  N29  108.05  3.000
 PZC  H27  C30  N29  112.49  3.000
 PZC  H28  C30  C31  106.55  3.000
 PZC  H27  C30  C31  109.75  3.000
 PZC  N29  C30  C31  113.41  3.000
 PZC  H30  C31  H29  107.06  3.000
 PZC  H30  C31  O32  111.31  3.000
 PZC  H29  C31  O32  111.50  3.000
 PZC  H30  C31  C30  108.10  3.000
 PZC  H29  C31  C30  108.35  3.000
 PZC  O32  C31  C30  110.38  3.000
 PZC  H31  C33  N34  107.11  3.000
 PZC  H31  C33  C35  108.31  3.000
 PZC  N34  C33  C35  110.34  3.000
 PZC  H31  C33  C16  108.02  3.000
 PZC  N34  C33  C16  114.95  3.000
 PZC  C35  C33  C16  107.93  3.000
 PZC  H33  C35  H32  107.15  3.000
 PZC  H33  C35  C36  108.67  3.000
 PZC  H32  C35  C36  110.64  3.000
 PZC  H33  C35  C33  109.43  3.000
 PZC  H32  C35  C33  109.31  3.000
 PZC  C36  C35  C33  111.53  3.000
 PZC  H34  C36  N37  104.79  3.000
 PZC  H34  C36  C35  107.19  3.000
 PZC  N37  C36  C35  111.95  3.000
 PZC  H34  C36  C13  106.17  3.000
 PZC  C35  C36  C13  112.80  3.000
 PZC  N37  C36  C13  113.24  3.000
 PZC  H35  C40  O41  110.87  3.000
 PZC  H35  C40  C42  108.31  3.000
 PZC  O41  C40  C42  109.56  3.000
 PZC  H35  C40  C38  106.40  3.000
 PZC  C42  C40  C38  108.50  3.000
 PZC  O41  C40  C38  113.04  3.000
 PZC  H37  C42  H36  106.73  3.000
 PZC  H37  C42  C43  109.53  3.000
 PZC  H36  C42  C43  108.35  3.000
 PZC  H37  C42  C40  109.77  3.000
 PZC  H36  C42  C40  107.34  3.000
 PZC  C43  C42  C40  114.79  3.000
 PZC  H39  C43  H38  105.88  3.000
 PZC  H39  C43  N44  107.50  3.000
 PZC  H38  C43  N44  113.92  3.000
 PZC  H39  C43  C42  107.54  3.000
 PZC  H38  C43  C42  108.50  3.000
 PZC  N44  C43  C42  113.07  3.000
 PZC  H40  N02  C03  110.21  3.000
 PZC  H40  N02  C01  110.77  3.000
 PZC  C03  N02  C01  115.80  3.000
 PZC  H42  N24  C25  118.52  3.000
 PZC  H42  N24  C23  117.29  3.000
 PZC  C25  N24  C23  124.11  3.000
 PZC  H43  N29  C30  108.80  3.000
 PZC  H43  N29  C28  107.90  3.000
 PZC  C30  N29  C28  114.47  3.000
 PZC  H46  N34  H45  104.95  3.000
 PZC  H46  N34  C33  110.36  3.000
 PZC  H45  N34  C33  109.25  3.000
 PZC  H48  N37  C38  116.42  3.000
 PZC  H48  N37  C36  117.25  3.000
 PZC  C38  N37  C36  125.80  3.000
 PZC  H50  N44  H49  106.16  3.000
 PZC  H50  N44  C43  109.63  3.000
 PZC  H49  N44  C43  109.07  3.000
 PZC  H52  O05  C04  108.50  3.000
 PZC  C08  O07  C06  114.47  3.000
 PZC  H53  O11  C09  108.62  3.000
 PZC  C13  O12  C06  117.99  3.000
 PZC  H54  O15  C14  108.76  3.000
 PZC  C18  O17  C16  117.14  3.000
 PZC  C20  O19  C18  117.91  3.000
 PZC  H55  O32  C31  108.31  3.000
 PZC  H56  O41  C40  108.99  3.000
 PZC  O27  C25  N24  123.13  3.000
 PZC  O27  C25  C26  121.73  3.000
 PZC  N24  C25  C26  115.14  3.000
 PZC  O39  C38  N37  124.59  3.000
 PZC  O39  C38  C40  120.04  3.000
 PZC  N37  C38  C40  115.35  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
 PZC  CONST_01  C26  C25  N24  C23   180.00   0.0  0
 PZC  CONST_02  O27  C25  N24  C23     0.00   0.0  0
 PZC  CONST_03  C40  C38  N37  C36   180.00   0.0  0
 PZC  CONST_04  O39  C38  N37  C36     0.00   0.0  0
 PZC  CONST_05  H42  N24  C25  C26     0.00   0.0  0
 PZC  CONST_06  H48  N37  C38  C40     0.00   0.0  0
 PZC  Var_01    C09  C08  O07  C06    59.55  30.0  1
 PZC  Var_02    C21  C20  O19  C18    10.42  30.0  1
 PZC  Var_03    C23  C22  C21  C20    17.26  30.0  1
 PZC  Var_04    O19  C20  C21  C22     1.91  30.0  1
 PZC  Var_05    N29  C28  C20  C21  -113.05  30.0  2
 PZC  Var_06    C30  N29  C28  C20  -169.73  30.0  1
 PZC  Var_07    H1   C01  N02  C03  -179.49  30.0  3
 PZC  Var_08    C31  C30  N29  C28    94.53  30.0  1
 PZC  Var_09    N44  C43  C42  C40    78.72  30.0  1
 PZC  Var_10    O32  C31  C30  N29   -66.95  30.0  3
 PZC  Var_11    H49  N44  C43  C42   177.06  30.0  3
 PZC  Var_12    H22  C26  C25  N24   124.56  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
 PZC  chir_01  C03  N02  C04  C09  positiv
 PZC  chir_02  C04  O05  C03  C06  positiv
 PZC  chir_03  C06  O12  O07  C04  negativ
 PZC  chir_04  C09  C03  C10  C08  positiv
 PZC  chir_05  C13  O12  C36  C14  negativ
 PZC  chir_06  C14  O15  C13  C16  positiv
 PZC  chir_07  C16  O17  C33  C14  positiv
 PZC  chir_08  C18  O17  O19  C23  negativ
 PZC  chir_09  C23  N24  C22  C18  positiv
 PZC  chir_10  C33  N34  C35  C16  negativ
 PZC  chir_11  C36  N37  C13  C35  negativ
 PZC  chir_12  C40  O41  C38  C42  positiv

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
 PZC  plan-1  C23  0.020
 PZC  plan-1  C26  0.020
 PZC  plan-1  N24  0.020
 PZC  plan-1  O27  0.020
 PZC  plan-1  H42  0.020
 PZC  plan-1  C25  0.020
 PZC  plan-2  C36  0.020
 PZC  plan-2  C40  0.020
 PZC  plan-2  N37  0.020
 PZC  plan-2  O39  0.020
 PZC  plan-2  H48  0.020
 PZC  plan-2  C38  0.020

