# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Aug  6 19:58:37 2022
#   Inital geometry file: a 216 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=C(/C)C(=O)C[C@H]1C[C@H](O)[C@@H](C)CCCC\C=C(C)\[C@H]2C=C[C@H]3C[C@@H](C)C[C@@H](C)[C@H]3[C@@H]2C(=O)C4=C(O)C[N@]1C4=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
 ZHU  ZHU  "Alchivemycin A"  ligand  92  41  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZHU
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
 ZHU  C1   C  CH3    0  -0.717  41.9606   9.9792  103.2214
 ZHU  C10  C  CH2    0  -0.419  42.3321  12.4172   93.6219
 ZHU  C11  C  CH2    0  -0.430  43.0996  13.6106   93.0558
 ZHU  C12  C  CH2    0  -0.428  42.4015  14.2903   91.8830
 ZHU  C13  C  CH2    0  -0.489  41.1267  15.0476   92.2650
 ZHU  C14  C  C1     0  -0.266  41.3638  16.2814   93.0823
 ZHU  C15  C  C      0   0.133  40.7749  16.6082   94.2360
 ZHU  C16  C  CH1    0  -0.352  40.9521  18.0004   94.8181
 ZHU  C17  C  C1     0  -0.199  39.6126  18.6828   94.8208
 ZHU  C18  C  C1     0  -0.196  39.1080  19.3476   95.8523
 ZHU  C19  C  CH1    0  -0.298  39.8420  19.5154   97.1425
 ZHU  C2   C  C1     0  -0.194  42.7799  10.5392  102.1143
 ZHU  C20  C  CH2    0  -0.408  39.2638  18.5796   98.2134
 ZHU  C21  C  CH1    0  -0.229  39.9710  18.7020   99.5592
 ZHU  C22  C  CH2    0  -0.406  41.4790  18.5632   99.3759
 ZHU  C23  C  CH1    0  -0.221  42.0211  19.5397   98.3352
 ZHU  C24  C  CH1    0  -0.202  41.3582  19.3360   96.9584
 ZHU  C25  C  CH1    0  -0.405  41.6175  17.9990   96.2199
 ZHU  C26  C  C      0   0.501  43.0865  17.7225   96.0244
 ZHU  C27  C  CR5    0  -0.325  43.7400  16.5809   96.6309
 ZHU  C28  C  CH3    0  -0.677  43.5454  19.5934   98.3624
 ZHU  C29  C  CH3    0  -0.651  39.4329  17.6851  100.5563
 ZHU  C3   C  C      0  -0.022  42.5531  11.6417  101.3857
 ZHU  C30  C  CH3    0  -0.748  39.7993  15.7019   94.9407
 ZHU  C31  C  CH3    0  -0.750  41.3704  12.5496  101.5690
 ZHU  C35  C  CH3    0  -0.661  42.4027  10.3749   95.0956
 ZHU  C37  C  CR5    0   0.556  43.2174  15.4605   97.4219
 ZHU  C38  C  CH2    0  -0.332  45.5065  15.1387   97.1788
 ZHU  C39  C  CR5    0   0.370  45.0808  16.3759   96.4753
 ZHU  C4   C  C      0   0.369  43.5437  11.9622  100.3115
 ZHU  C5   C  CH2    0  -0.591  43.2251  13.1475   99.4289
 ZHU  C6   C  CH1   -1  -0.078  44.1985  13.3017   98.2609
 ZHU  C7   C  CH2    0  -0.456  43.9947  12.2914   97.1095
 ZHU  C8   C  CH1    0   0.035  42.9578  12.6711   96.0548
 ZHU  C9   C  CH1    0  -0.231  43.0041  11.7517   94.8282
 ZHU  N33  N  NR5    0  -0.509  44.2712  14.6730   97.7663
 ZHU  O32  O  O      0  -0.410  44.5582  11.3116  100.1553
 ZHU  O34  O  OH1    0  -0.697  41.6394  12.6970   96.5613
 ZHU  O40  O  OH1    0  -0.554  45.9248  17.1145   95.8236
 ZHU  O41  O  O      0  -0.515  42.0456  15.2361   97.7164
 ZHU  H1   H  HCH3   0   0.252  42.5736   9.8661  104.1182
 ZHU  H2   H  HCH3   0   0.245  41.0881  10.5737  103.4806
 ZHU  H3   H  HCH3   0   0.253  41.6198   8.9746  102.9601
 ZHU  H4   H  HCH2   0   0.219  41.3151  12.7102   93.8994
 ZHU  H5   H  HCH2   0   0.215  42.2221  11.6729   92.8257
 ZHU  H6   H  HCH2   0   0.215  43.2828  14.3616   93.8307
 ZHU  H7   H  HCH2   0   0.217  44.0877  13.2662   92.7347
 ZHU  H8   H  HCH2   0   0.220  43.0957  14.9877   91.4042
 ZHU  H9   H  HCH2   0   0.217  42.1558  13.5408   91.1245
 ZHU  H10  H  HCH2   0   0.238  40.6317  15.3604   91.3386
 ZHU  H11  H  HCH2   0   0.234  40.4215  14.3769   92.7590
 ZHU  H12  H  H      0   0.221  42.0378  17.0075   92.6308
 ZHU  H13  H  HCH1   0   0.258  41.5988  18.5620   94.1347
 ZHU  H14  H  H      0   0.240  39.0426  18.6004   93.9002
 ZHU  H16  H  H      0   0.236  38.1201  19.7908   95.7762
 ZHU  H18  H  HCH1   0   0.236  39.6831  20.5441   97.4901
 ZHU  H19  H  H      0   0.252  43.6677   9.9622  101.8759
 ZHU  H20  H  HCH2   0   0.231  38.1963  18.7882   98.3338
 ZHU  H21  H  HCH2   0   0.218  39.3285  17.5429   97.8655
 ZHU  H22  H  HCH1   0   0.208  39.7758  19.7090   99.9504
 ZHU  H23  H  HCH2   0   0.216  41.7203  17.5339   99.0889
 ZHU  H24  H  HCH2   0   0.222  41.9811  18.7396  100.3327
 ZHU  H25  H  HCH1   0   0.217  41.6869  20.5398   98.6424
 ZHU  H26  H  HCH1   0   0.233  41.7106  20.1430   96.3049
 ZHU  H27  H  HCH1   0   0.287  41.1963  17.1870   96.8100
 ZHU  H29  H  HCH3   0   0.233  43.8739  20.0248   99.3095
 ZHU  H30  H  HCH3   0   0.220  44.0046  18.6074   98.2944
 ZHU  H31  H  HCH3   0   0.227  43.9482  20.2149   97.5618
 ZHU  H32  H  HCH3   0   0.223  39.9221  17.7826  101.5272
 ZHU  H33  H  HCH3   0   0.223  38.3593  17.8059  100.7117
 ZHU  H34  H  HCH3   0   0.211  39.6038  16.6663  100.1998
 ZHU  H35  H  HCH3   0   0.244  39.6387  16.0044   95.9746
 ZHU  H36  H  HCH3   0   0.240  38.8214  15.7193   94.4546
 ZHU  H37  H  HCH3   0   0.244  40.1355  14.6655   94.9562
 ZHU  H38  H  HCH3   0   0.256  40.7695  12.2645  102.4288
 ZHU  H39  H  HCH3   0   0.245  41.6763  13.5861  101.7208
 ZHU  H40  H  HCH3   0   0.247  40.7136  12.5363  100.6973
 ZHU  H41  H  HCH3   0   0.225  42.8629   9.8808   95.9527
 ZHU  H42  H  HCH3   0   0.218  41.3303  10.4362   95.2832
 ZHU  H43  H  HCH3   0   0.224  42.5460   9.7255   94.2308
 ZHU  H44  H  HCH2   0   0.298  45.9272  14.4170   96.4701
 ZHU  H45  H  HCH2   0   0.289  43.2579  14.0401  100.0634
 ZHU  H46  H  HCH2   0   0.274  42.1908  13.0641   99.1005
 ZHU  H47  H  HCH1   0   0.269  45.1929  13.1079   98.6680
 ZHU  H48  H  HCH2   0   0.247  43.7672  11.3127   97.5383
 ZHU  H49  H  HCH2   0   0.234  44.9533  12.1790   96.5950
 ZHU  H50  H  HCH1   0   0.210  43.2309  13.6665   95.6818
 ZHU  H51  H  HCH1   0   0.216  44.0635  11.6141   94.5793
 ZHU  H52  H  HOH1   0   0.461  41.5289  13.5362   97.0311
 ZHU  H53  H  HOH1   0   0.491  45.3900  17.8557   95.4350
 ZHU  H15  H  HCH2   0   0.307  46.2694  15.3444   97.9357
 ZHU  O36  O  O      0  -0.476  43.7730  18.4731   95.3255

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
 ZHU  C10  C11  single  1.528  0.020  1.528
 ZHU  C10  C9   single  1.533  0.020  1.533
 ZHU  C11  C12  single  1.525  0.020  1.525
 ZHU  C35  C9   single  1.526  0.020  1.526
 ZHU  C12  C13  single  1.531  0.020  1.531
 ZHU  C17  C16  single  1.503  0.020  1.503
 ZHU  C17  C18  double  1.327  0.020  1.327
 ZHU  C14  C13  single  1.499  0.020  1.499
 ZHU  C14  C15  double  1.336  0.020  1.336
 ZHU  C9   C8   single  1.534  0.020  1.534
 ZHU  O36  C26  double  1.234  0.020  1.234
 ZHU  C16  C15  single  1.519  0.020  1.519
 ZHU  C16  C25  single  1.552  0.020  1.552
 ZHU  C15  C30  single  1.507  0.020  1.507
 ZHU  C18  C19  single  1.494  0.020  1.494
 ZHU  O40  C39  single  1.297  0.020  1.297
 ZHU  C26  C25  single  1.508  0.020  1.508
 ZHU  C26  C27  single  1.449  0.020  1.449
 ZHU  O34  C8   single  1.413  0.020  1.413
 ZHU  C8   C7   single  1.527  0.020  1.527
 ZHU  C25  C24  single  1.549  0.020  1.549
 ZHU  C24  C19  single  1.538  0.020  1.538
 ZHU  C24  C23  single  1.542  0.020  1.542
 ZHU  C39  C27  double  1.365  0.020  1.365
 ZHU  C39  C38  single  1.486  0.020  1.486
 ZHU  C27  C37  single  1.468  0.020  1.468
 ZHU  C19  C20  single  1.535  0.020  1.535
 ZHU  C38  N33  single  1.445  0.020  1.445
 ZHU  C28  C23  single  1.526  0.020  1.526
 ZHU  C37  O41  double  1.229  0.020  1.229
 ZHU  C37  N33  single  1.360  0.020  1.360
 ZHU  C7   C6   single  1.545  0.020  1.545
 ZHU  C23  C22  single  1.527  0.020  1.527
 ZHU  N33  C6   single  1.460  0.020  1.460
 ZHU  C20  C21  single  1.525  0.020  1.525
 ZHU  C6   C5   single  1.528  0.020  1.528
 ZHU  C5   C4   single  1.512  0.020  1.512
 ZHU  O32  C4   double  1.215  0.020  1.215
 ZHU  C22  C21  single  1.525  0.020  1.525
 ZHU  C4   C3   single  1.496  0.020  1.496
 ZHU  C21  C29  single  1.522  0.020  1.522
 ZHU  C2   C3   double  1.341  0.020  1.341
 ZHU  C2   C1   single  1.487  0.020  1.487
 ZHU  C3   C31  single  1.502  0.020  1.502
 ZHU  C1   H1   single  0.970  0.020  1.090
 ZHU  C1   H2   single  0.970  0.020  1.090
 ZHU  C1   H3   single  0.970  0.020  1.090
 ZHU  C10  H4   single  0.970  0.020  1.090
 ZHU  C10  H5   single  0.970  0.020  1.090
 ZHU  C11  H6   single  0.970  0.020  1.090
 ZHU  C11  H7   single  0.970  0.020  1.090
 ZHU  C12  H8   single  0.970  0.020  1.090
 ZHU  C12  H9   single  0.970  0.020  1.090
 ZHU  C13  H10  single  0.970  0.020  1.090
 ZHU  C13  H11  single  0.970  0.020  1.090
 ZHU  C14  H12  single  0.930  0.020  1.080
 ZHU  C16  H13  single  0.970  0.020  1.090
 ZHU  C17  H14  single  0.930  0.020  1.080
 ZHU  C18  H16  single  0.930  0.020  1.080
 ZHU  C19  H18  single  0.970  0.020  1.090
 ZHU  C2   H19  single  0.930  0.020  1.080
 ZHU  C20  H20  single  0.970  0.020  1.090
 ZHU  C20  H21  single  0.970  0.020  1.090
 ZHU  C21  H22  single  0.970  0.020  1.090
 ZHU  C22  H23  single  0.970  0.020  1.090
 ZHU  C22  H24  single  0.970  0.020  1.090
 ZHU  C23  H25  single  0.970  0.020  1.090
 ZHU  C24  H26  single  0.970  0.020  1.090
 ZHU  C25  H27  single  0.970  0.020  1.090
 ZHU  C28  H29  single  0.970  0.020  1.090
 ZHU  C28  H30  single  0.970  0.020  1.090
 ZHU  C28  H31  single  0.970  0.020  1.090
 ZHU  C29  H32  single  0.970  0.020  1.090
 ZHU  C29  H33  single  0.970  0.020  1.090
 ZHU  C29  H34  single  0.970  0.020  1.090
 ZHU  C30  H35  single  0.970  0.020  1.090
 ZHU  C30  H36  single  0.970  0.020  1.090
 ZHU  C30  H37  single  0.970  0.020  1.090
 ZHU  C31  H38  single  0.970  0.020  1.090
 ZHU  C31  H39  single  0.970  0.020  1.090
 ZHU  C31  H40  single  0.970  0.020  1.090
 ZHU  C35  H41  single  0.970  0.020  1.090
 ZHU  C35  H42  single  0.970  0.020  1.090
 ZHU  C35  H43  single  0.970  0.020  1.090
 ZHU  C38  H44  single  0.970  0.020  1.090
 ZHU  C5   H45  single  0.970  0.020  1.090
 ZHU  C5   H46  single  0.970  0.020  1.090
 ZHU  C6   H47  single  0.970  0.020  1.090
 ZHU  C7   H48  single  0.970  0.020  1.090
 ZHU  C7   H49  single  0.970  0.020  1.090
 ZHU  C8   H50  single  0.970  0.020  1.090
 ZHU  C9   H51  single  0.970  0.020  1.090
 ZHU  O34  H52  single  0.850  0.020  0.980
 ZHU  O40  H53  single  0.850  0.020  0.980
 ZHU  C38  H15  single  0.970  0.020  1.090

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
 ZHU  H3   C1   H2   108.03  3.000
 ZHU  H3   C1   H1   106.03  3.000
 ZHU  H2   C1   H1   108.14  3.000
 ZHU  H3   C1   C2   109.89  3.000
 ZHU  H2   C1   C2   114.45  3.000
 ZHU  H1   C1   C2   109.95  3.000
 ZHU  H5   C10  H4   105.84  3.000
 ZHU  H5   C10  C9   108.73  3.000
 ZHU  H4   C10  C9   108.92  3.000
 ZHU  H5   C10  C11  108.17  3.000
 ZHU  H4   C10  C11  110.60  3.000
 ZHU  C9   C10  C11  114.24  3.000
 ZHU  H7   C11  H6   105.81  3.000
 ZHU  H7   C11  C12  109.15  3.000
 ZHU  H6   C11  C12  108.38  3.000
 ZHU  H7   C11  C10  108.45  3.000
 ZHU  H6   C11  C10  110.96  3.000
 ZHU  C12  C11  C10  113.78  3.000
 ZHU  H9   C12  H8   106.00  3.000
 ZHU  H9   C12  C13  108.95  3.000
 ZHU  H8   C12  C13  108.79  3.000
 ZHU  H9   C12  C11  109.31  3.000
 ZHU  H8   C12  C11  109.28  3.000
 ZHU  C13  C12  C11  114.19  3.000
 ZHU  H11  C13  H10  105.44  3.000
 ZHU  H11  C13  C14  111.18  3.000
 ZHU  H10  C13  C14  107.30  3.000
 ZHU  H11  C13  C12  110.30  3.000
 ZHU  H10  C13  C12  107.84  3.000
 ZHU  C14  C13  C12  114.30  3.000
 ZHU  H12  C14  C15  117.89  3.000
 ZHU  H12  C14  C13  114.89  3.000
 ZHU  C15  C14  C13  127.05  3.000
 ZHU  C30  C15  C16  116.58  3.000
 ZHU  C30  C15  C14  122.84  3.000
 ZHU  C16  C15  C14  120.24  3.000
 ZHU  H13  C16  C25  108.11  3.000
 ZHU  H13  C16  C17  107.12  3.000
 ZHU  C25  C16  C17  112.39  3.000
 ZHU  H13  C16  C15  107.42  3.000
 ZHU  C25  C16  C15  113.28  3.000
 ZHU  C17  C16  C15  108.22  3.000
 ZHU  H14  C17  C18  119.83  3.000
 ZHU  H14  C17  C16  115.58  3.000
 ZHU  C18  C17  C16  124.59  3.000
 ZHU  H16  C18  C19  117.51  3.000
 ZHU  H16  C18  C17  119.75  3.000
 ZHU  C19  C18  C17  122.74  3.000
 ZHU  H18  C19  C24  106.86  3.000
 ZHU  H18  C19  C20  107.21  3.000
 ZHU  C24  C19  C20  112.56  3.000
 ZHU  H18  C19  C18  107.92  3.000
 ZHU  C20  C19  C18  110.42  3.000
 ZHU  C24  C19  C18  111.59  3.000
 ZHU  H19  C2   C3   117.14  3.000
 ZHU  H19  C2   C1   114.46  3.000
 ZHU  C3   C2   C1   128.39  3.000
 ZHU  H21  C20  H20  105.84  3.000
 ZHU  H21  C20  C21  109.20  3.000
 ZHU  H20  C20  C21  109.87  3.000
 ZHU  H21  C20  C19  109.46  3.000
 ZHU  H20  C20  C19  109.14  3.000
 ZHU  C21  C20  C19  113.08  3.000
 ZHU  H22  C21  C29  108.45  3.000
 ZHU  H22  C21  C22  107.58  3.000
 ZHU  C29  C21  C22  111.55  3.000
 ZHU  H22  C21  C20  107.79  3.000
 ZHU  C29  C21  C20  111.12  3.000
 ZHU  C22  C21  C20  110.18  3.000
 ZHU  H24  C22  H23  106.22  3.000
 ZHU  H24  C22  C23  109.26  3.000
 ZHU  H23  C22  C23  110.14  3.000
 ZHU  H24  C22  C21  109.49  3.000
 ZHU  H23  C22  C21  109.56  3.000
 ZHU  C23  C22  C21  112.01  3.000
 ZHU  H25  C23  C28  105.48  3.000
 ZHU  H25  C23  C24  103.85  3.000
 ZHU  C28  C23  C24  116.76  3.000
 ZHU  H25  C23  C22  106.48  3.000
 ZHU  C28  C23  C22  111.42  3.000
 ZHU  C24  C23  C22  111.82  3.000
 ZHU  H26  C24  C25  107.29  3.000
 ZHU  H26  C24  C23  107.26  3.000
 ZHU  C25  C24  C23  117.89  3.000
 ZHU  H26  C24  C19  107.60  3.000
 ZHU  C23  C24  C19  107.56  3.000
 ZHU  C25  C24  C19  108.83  3.000
 ZHU  H27  C25  C26  108.09  3.000
 ZHU  H27  C25  C24  108.69  3.000
 ZHU  C26  C25  C24  112.53  3.000
 ZHU  H27  C25  C16  108.94  3.000
 ZHU  C24  C25  C16  110.98  3.000
 ZHU  C26  C25  C16  107.51  3.000
 ZHU  O36  C26  C27  117.74  3.000
 ZHU  C27  C26  C25  122.00  3.000
 ZHU  O36  C26  C25  120.26  3.000
 ZHU  C39  C27  C37  107.25  3.000
 ZHU  C37  C27  C26  131.80  3.000
 ZHU  C39  C27  C26  120.91  3.000
 ZHU  H31  C28  H30  108.31  3.000
 ZHU  H31  C28  H29  107.50  3.000
 ZHU  H30  C28  H29  106.55  3.000
 ZHU  H31  C28  C23  112.09  3.000
 ZHU  H30  C28  C23  112.83  3.000
 ZHU  H29  C28  C23  109.28  3.000
 ZHU  H34  C29  H33  107.66  3.000
 ZHU  H34  C29  H32  107.66  3.000
 ZHU  H33  C29  H32  107.72  3.000
 ZHU  H34  C29  C21  110.72  3.000
 ZHU  H33  C29  C21  111.53  3.000
 ZHU  H32  C29  C21  111.38  3.000
 ZHU  C4   C3   C31  118.65  3.000
 ZHU  C31  C3   C2   124.32  3.000
 ZHU  C4   C3   C2   117.02  3.000
 ZHU  H37  C30  H36  107.32  3.000
 ZHU  H37  C30  H35  107.22  3.000
 ZHU  H36  C30  H35  106.62  3.000
 ZHU  H37  C30  C15  112.27  3.000
 ZHU  H36  C30  C15  111.22  3.000
 ZHU  H35  C30  C15  111.87  3.000
 ZHU  H40  C31  H39  106.94  3.000
 ZHU  H40  C31  H38  107.21  3.000
 ZHU  H39  C31  H38  107.10  3.000
 ZHU  H40  C31  C3   111.65  3.000
 ZHU  H39  C31  C3   111.73  3.000
 ZHU  H38  C31  C3   111.91  3.000
 ZHU  H43  C35  H42  107.40  3.000
 ZHU  H43  C35  H41  107.32  3.000
 ZHU  H42  C35  H41  107.76  3.000
 ZHU  H43  C35  C9   110.27  3.000
 ZHU  H42  C35  C9   111.53  3.000
 ZHU  H41  C35  C9   112.33  3.000
 ZHU  O41  C37  N33  124.93  3.000
 ZHU  N33  C37  C27  107.61  3.000
 ZHU  O41  C37  C27  127.45  3.000
 ZHU  H15  C38  H44  107.67  3.000
 ZHU  H15  C38  N33  112.05  3.000
 ZHU  H44  C38  N33  112.27  3.000
 ZHU  H15  C38  C39  111.77  3.000
 ZHU  H44  C38  C39  110.63  3.000
 ZHU  N33  C38  C39  102.47  3.000
 ZHU  O40  C39  C38  121.71  3.000
 ZHU  C38  C39  C27  110.64  3.000
 ZHU  O40  C39  C27  127.65  3.000
 ZHU  O32  C4   C5   121.38  3.000
 ZHU  O32  C4   C3   122.03  3.000
 ZHU  C5   C4   C3   116.59  3.000
 ZHU  H46  C5   H45  105.41  3.000
 ZHU  H46  C5   C6   112.49  3.000
 ZHU  H45  C5   C6   109.95  3.000
 ZHU  H46  C5   C4   108.45  3.000
 ZHU  H45  C5   C4   107.12  3.000
 ZHU  C6   C5   C4   113.02  3.000
 ZHU  H47  C6   N33  104.34  3.000
 ZHU  H47  C6   C7   106.37  3.000
 ZHU  N33  C6   C7   111.61  3.000
 ZHU  H47  C6   C5   106.10  3.000
 ZHU  N33  C6   C5   112.67  3.000
 ZHU  C7   C6   C5   114.80  3.000
 ZHU  H49  C7   H48  105.97  3.000
 ZHU  H49  C7   C8   107.21  3.000
 ZHU  H48  C7   C8   110.64  3.000
 ZHU  H49  C7   C6   107.58  3.000
 ZHU  H48  C7   C6   108.70  3.000
 ZHU  C8   C7   C6   116.21  3.000
 ZHU  H50  C8   O34  109.73  3.000
 ZHU  H50  C8   C9   105.33  3.000
 ZHU  O34  C8   C9   109.03  3.000
 ZHU  H50  C8   C7   106.94  3.000
 ZHU  O34  C8   C7   112.99  3.000
 ZHU  C9   C8   C7   112.51  3.000
 ZHU  H51  C9   C8   106.61  3.000
 ZHU  H51  C9   C35  107.89  3.000
 ZHU  C8   C9   C35  112.88  3.000
 ZHU  H51  C9   C10  107.42  3.000
 ZHU  C8   C9   C10  110.85  3.000
 ZHU  C35  C9   C10  110.90  3.000
 ZHU  C6   N33  C38  118.89  3.000
 ZHU  C6   N33  C37  126.25  3.000
 ZHU  C38  N33  C37  111.89  3.000
 ZHU  H52  O34  C8   107.24  3.000
 ZHU  H53  O40  C39  105.74  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
 ZHU  CONST_01  C16  C15  C14  C13   180.00   0.0  0
 ZHU  CONST_02  C30  C15  C14  C13     0.00   0.0  0
 ZHU  CONST_03  H12  C14  C15  C16     0.00   0.0  0
 ZHU  CONST_04  H12  C14  C15  C30   180.00   0.0  0
 ZHU  Var_01    C13  C12  C11  C10    69.70  30.0  1
 ZHU  Var_02    C14  C13  C12  C11    69.33  30.0  1
 ZHU  Var_03    C9   C10  C11  C12  -178.26  30.0  1
 ZHU  Var_04    C15  C14  C13  C12  -128.77  30.0  1
 ZHU  Var_05    C19  C18  C17  C16     1.17  30.0  1
 ZHU  Var_06    C39  C27  C26  C25  -177.82  30.0  1
 ZHU  Var_07    C37  C27  C26  C25     4.59  30.0  1
 ZHU  Var_08    C38  C39  C27  C26  -179.50  30.0  1
 ZHU  Var_09    N33  C37  C27  C26  -178.98  30.0  1
 ZHU  Var_10    N33  C38  C39  C27    -0.80  30.0  1
 ZHU  Var_11    C38  C39  C27  C37    -1.38  30.0  1
 ZHU  Var_12    N33  C37  C27  C39     3.18  30.0  1
 ZHU  Var_13    O40  C39  C27  C26     0.67  30.0  1
 ZHU  Var_14    O41  C37  C27  C26     2.13  30.0  1
 ZHU  Var_15    O36  C26  C27  C37  -175.05  30.0  1
 ZHU  Var_16    O40  C39  C27  C37   178.79  30.0  1
 ZHU  Var_17    O36  C26  C27  C39     2.54  30.0  1
 ZHU  Var_18    O41  C37  C27  C39  -175.70  30.0  1
 ZHU  Var_19    O40  C39  C38  N33   179.05  30.0  1
 ZHU  Var_20    H8   C12  C11  C10  -168.22  30.0  1
 ZHU  Var_21    H9   C12  C11  C10   -52.62  30.0  1
 ZHU  Var_22    H10  C13  C12  C11  -171.46  30.0  1
 ZHU  Var_23    H11  C13  C12  C11   -56.80  30.0  1
 ZHU  Var_24    H4   C10  C11  C12   -54.96  30.0  1
 ZHU  Var_25    H5   C10  C11  C12    60.52  30.0  1
 ZHU  Var_26    H12  C14  C13  C12    56.02  30.0  1
 ZHU  Var_27    H6   C11  C12  C13   -54.24  30.0  1
 ZHU  Var_28    H7   C11  C12  C13  -169.03  30.0  1
 ZHU  Var_29    H8   C12  C13  C14   -53.03  30.0  1
 ZHU  Var_30    H9   C12  C13  C14  -168.16  30.0  1
 ZHU  Var_31    H10  C13  C14  C15   111.71  30.0  1
 ZHU  Var_32    H11  C13  C14  C15    -3.10  30.0  1
 ZHU  Var_33    H16  C18  C17  C16  -178.51  30.0  1
 ZHU  Var_34    H14  C17  C18  C19  -179.24  30.0  1
 ZHU  Var_35    H44  C38  C39  C27   119.08  30.0  1
 ZHU  Var_36    H15  C38  C39  C27  -120.95  30.0  1
 ZHU  Var_37    H6   C11  C10  C9    -55.73  30.0  1
 ZHU  Var_38    H7   C11  C10  C9     60.08  30.0  1
 ZHU  Var_39    H35  C30  C15  C14   164.33  30.0  3
 ZHU  Var_40    H36  C30  C15  C14   -76.55  30.0  3
 ZHU  Var_41    H37  C30  C15  C14    43.72  30.0  3
 ZHU  Var_42    H35  C30  C15  C16   -22.34  30.0  3
 ZHU  Var_43    H36  C30  C15  C16    96.77  30.0  3
 ZHU  Var_44    H37  C30  C15  C16  -142.95  30.0  3
 ZHU  Var_45    H44  C38  C39  O40   -61.08  30.0  1
 ZHU  Var_46    H15  C38  C39  O40    58.89  30.0  1
 ZHU  Var_47    C6   C5   C4   C3   -173.16  30.0  1
 ZHU  Var_48    O32  C4   C5   C6      7.22  30.0  3
 ZHU  Var_49    C4   C3   C2   C1   -179.17   0.0  2
 ZHU  Var_50    C31  C3   C2   C1     -0.07   0.0  2
 ZHU  Var_51    C5   C4   C3   C2    175.57  30.0  2
 ZHU  Var_52    O32  C4   C3   C2     -4.82  30.0  2
 ZHU  Var_53    C5   C4   C3   C31    -3.59  30.0  2
 ZHU  Var_54    O32  C4   C3   C31   176.03  30.0  2
 ZHU  Var_55    H19  C2   C3   C31   179.42   0.0  2
 ZHU  Var_56    H19  C2   C3   C4      0.31   0.0  2
 ZHU  Var_57    H38  C31  C3   C2      5.74  30.0  3
 ZHU  Var_58    H39  C31  C3   C2    125.84  30.0  3
 ZHU  Var_59    H40  C31  C3   C2   -114.45  30.0  3
 ZHU  Var_60    H45  C5   C4   C3     65.59  30.0  1
 ZHU  Var_61    H46  C5   C4   C3    -47.73  30.0  1
 ZHU  Var_62    H1   C1   C2   C3   -124.23  30.0  3
 ZHU  Var_63    H2   C1   C2   C3     -2.31  30.0  3
 ZHU  Var_64    H3   C1   C2   C3    119.43  30.0  3
 ZHU  Var_65    H38  C31  C3   C4   -175.17  30.0  3
 ZHU  Var_66    H39  C31  C3   C4    -55.07  30.0  3
 ZHU  Var_67    H40  C31  C3   C4     64.64  30.0  3
 ZHU  Var_68    H45  C5   C4   O32  -114.03  30.0  1
 ZHU  Var_69    H46  C5   C4   O32   132.66  30.0  1

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
 ZHU  chir_01  C16  C17  C15  C25  positiv
 ZHU  chir_02  C19  C18  C24  C20  positiv
 ZHU  chir_03  C21  C20  C22  C29  positiv
 ZHU  chir_04  C23  C22  C28  C24  negativ
 ZHU  chir_05  C24  C23  C19  C25  positiv
 ZHU  chir_06  C25  C24  C26  C16  positiv
 ZHU  chir_07  C6   N33  C5   C7   negativ
 ZHU  chir_08  C8   O34  C9   C7   positiv
 ZHU  chir_09  C9   C10  C35  C8   positiv
 ZHU  chir_10  N33  C6   C37  C38  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
 ZHU  plan-1  C1   0.020
 ZHU  plan-1  C2   0.020
 ZHU  plan-1  C3   0.020
 ZHU  plan-1  C31  0.020
 ZHU  plan-1  C4   0.020
 ZHU  plan-1  H19  0.020
 ZHU  plan-2  C25  0.020
 ZHU  plan-2  C26  0.020
 ZHU  plan-2  C27  0.020
 ZHU  plan-2  O36  0.020
 ZHU  plan-3  C3   0.020
 ZHU  plan-3  C4   0.020
 ZHU  plan-3  C5   0.020
 ZHU  plan-3  O32  0.020
 ZHU  plan-4  C27  0.020
 ZHU  plan-4  C37  0.020
 ZHU  plan-4  C38  0.020
 ZHU  plan-4  C6   0.020
 ZHU  plan-4  N33  0.020
 ZHU  plan-4  O41  0.020
 ZHU  plan-5  C13  0.020
 ZHU  plan-5  C14  0.020
 ZHU  plan-5  C15  0.020
 ZHU  plan-5  C16  0.020
 ZHU  plan-5  C30  0.020
 ZHU  plan-5  H12  0.020

