# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul 14 22:50:13 2020
#   Inital geometry file: a 212 line input string
#   Ligand name: N-(3-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl]oxy}propyl)-Nalpha-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-L-tyrosinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(C[C@H](NC(=O)/C=C/c2ccc(O)c(O)c2)C(=O)NCCCOC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)cc1
#
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
 ZXU  ZXU  N-(3-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl]oxy}propyl)-Nalpha-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-L-tyrosinamide  ligand  82  50  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZXU
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
 ZXU  N     N  NH1   0  -0.667    4.0613  -0.2411   0.6814
 ZXU  CA    C  CH1   0  -0.169    2.8608  -1.0248   0.7598
 ZXU  CB    C  CH2   0  -0.551    2.5148  -1.3190   2.2276
 ZXU  CG    C  CR6   0   0.104    3.6262  -2.0176   2.9609
 ZXU  CD1   C  CR16  0  -0.284    3.9401  -3.3479   2.6949
 ZXU  CE1   C  CR16  0  -0.369    4.9798  -3.9891   3.3488
 ZXU  CZ    C  CR6   0   0.343    5.7379  -3.3023   4.2956
 ZXU  OH    O  OH1   0  -0.632    6.7616  -3.8735   4.9614
 ZXU  CE2   C  CR16  0  -0.324    5.4357  -1.9736   4.5769
 ZXU  CD2   C  CR16  0  -0.312    4.3910  -1.3486   3.9125
 ZXU  C     C  C     0   0.552    1.6851  -0.2770   0.1299
 ZXU  OXT   O  O     0  -0.491    1.5490   0.9279   0.2668
 ZXU  N1    N  NH1   0  -0.631    0.8030  -1.0592  -0.5057
 ZXU  C2    C  CH2   0  -0.287   -0.4532  -0.5696  -1.0257
 ZXU  C3    C  CH2   0  -0.478   -1.5464  -0.5111   0.0371
 ZXU  C4    C  CH2   0  -0.150   -2.8287   0.0474  -0.5383
 ZXU  C7    C  CR6   0   0.471   -5.1857   2.0232   0.1617
 ZXU  C8    C  CR6   0   0.130   -5.0047   0.5871   0.1191
 ZXU  C9    C  CR6   0   0.273   -6.0046  -0.2269  -0.3056
 ZXU  O7    O  O     0  -0.463   -7.1917   0.2689  -0.6971
 ZXU  C11   C  CR66  0   0.409   -7.4465   1.5916  -0.7086
 ZXU  C12   C  CR66  0  -0.342   -6.4723   2.4964  -0.2833
 ZXU  C19   C  CR6   0   0.006   -5.9491  -1.6857  -0.4189
 ZXU  C20   C  CR16  0  -0.413   -5.2712  -2.4619   0.5285
 ZXU  C21   C  CR6   0   0.316   -5.2343  -3.8385   0.4225
 ZXU  C22   C  CR6   0   0.289   -5.8733  -4.4727  -0.6555
 ZXU  C23   C  CR16  0  -0.367   -6.5462  -3.7022  -1.5915
 ZXU  C24   C  CR16  0  -0.293   -6.5957  -2.3214  -1.4749
 ZXU  O25   O  OH1   0  -0.626   -4.6131  -4.6373   1.3121
 ZXU  O26   O  OH1   0  -0.615   -5.7936  -5.8113  -0.7063
 ZXU  C33   C  CR16  0  -0.470   -8.6964   1.9875  -1.1442
 ZXU  C34   C  CR6   0   0.400   -8.9773   3.3513  -1.1509
 ZXU  C35   C  CR16  0  -0.499   -8.0330   4.2949  -0.7359
 ZXU  C36   C  CR6   0   0.407   -6.7885   3.8759  -0.3030
 ZXU  O37   O  O2    0  -0.487   -3.8085   0.0848   0.5014
 ZXU  O39   O  OH1   0  -0.627   -5.8955   4.7764   0.0918
 ZXU  O40   O  OH1   0  -0.616  -10.1913   3.7176  -1.5715
 ZXU  C41   C  C     0   0.585    4.5919   0.1210  -0.5021
 ZXU  C42   C  C1    0  -0.438    5.8511   0.8842  -0.4043
 ZXU  C43   C  C1    0  -0.226    6.4898   1.3064  -1.5014
 ZXU  O45   O  O     0  -0.500    4.0597  -0.1833  -1.5645
 ZXU  C54   C  CR6   0   0.144    7.7468   2.0396  -1.5541
 ZXU  C55   C  CR16  0  -0.328    8.4918   2.3648  -0.4221
 ZXU  C56   C  CR16  0  -0.355    9.6871   3.0529  -0.5427
 ZXU  C57   C  CR6   0   0.280   10.1704   3.4364  -1.7873
 ZXU  C58   C  CR6   0   0.306    9.4296   3.1215  -2.9359
 ZXU  C59   C  CR16  0  -0.440    8.2387   2.4303  -2.8057
 ZXU  O60   O  OH1   0  -0.618   11.3246   4.1016  -1.9655
 ZXU  O61   O  OH1   0  -0.627    9.9383   3.5201  -4.1190
 ZXU  H3    H  HNH1  0   0.403    4.5202   0.0328   1.5352
 ZXU  HA    H  HCH1  0   0.275    3.0126  -1.9775   0.2395
 ZXU  HB2   H  HCH2  0   0.271    2.2686  -0.3807   2.7304
 ZXU  HB3   H  HCH2  0   0.275    1.6092  -1.9297   2.2404
 ZXU  HD1   H  HCR6  0   0.254    3.3629  -3.9041   1.9651
 ZXU  HE1   H  HCR6  0   0.272    5.1987  -5.0267   3.1228
 ZXU  HH    H  HOH1  0   0.474    6.8697  -4.7914   4.6893
 ZXU  HE2   H  HCR6  0   0.263    6.0145  -1.4326   5.3152
 ZXU  HD2   H  HCR6  0   0.258    4.1650  -0.3152   4.1499
 ZXU  HN1   H  HNH1  0   0.403    0.9893  -2.0461  -0.5767
 ZXU  H21   H  HCH2  0   0.245   -0.2939   0.4182  -1.4606
 ZXU  H2    H  HCH2  0   0.256   -0.7529  -1.2296  -1.8403
 ZXU  H31   H  HCH2  0   0.237   -1.7245  -1.5146   0.4324
 ZXU  H32   H  HCH2  0   0.242   -1.2136   0.1173   0.8668
 ZXU  H41   H  HCH2  0   0.228   -2.6630   1.0540  -0.9360
 ZXU  H4    H  HCH2  0   0.221   -3.1885  -0.5805  -1.3613
 ZXU  H20   H  HCR6  0   0.280   -4.7855  -1.9923   1.3735
 ZXU  H23   H  HCR6  0   0.281   -7.0402  -4.1859  -2.4259
 ZXU  H24   H  HCR6  0   0.265   -7.1252  -1.7538  -2.2276
 ZXU  HO25  H  HOH1  0   0.476   -4.2227  -4.1111   2.0187
 ZXU  HO26  H  HOH1  0   0.480   -6.2571  -6.1457  -1.4827
 ZXU  H33   H  HCR6  0   0.287   -9.4336   1.2626  -1.4631
 ZXU  H35   H  HCR6  0   0.287   -8.2679   5.3529  -0.7492
 ZXU  HO39  H  HOH1  0   0.478   -5.0797   4.2885   0.3604
 ZXU  HO40  H  HOH1  0   0.484  -10.2935   4.6761  -1.5369
 ZXU  H42   H  H     0   0.264    6.2436   1.0787   0.5878
 ZXU  H43   H  H     0   0.259    6.0393   1.0837  -2.4642
 ZXU  H55   H  HCR6  0   0.255    8.1524   2.0849   0.5661
 ZXU  H56   H  HCR6  0   0.278   10.2575   3.2944   0.3467
 ZXU  H59   H  HCR6  0   0.275    7.6720   2.1862  -3.6987
 ZXU  HO60  H  HOH1  0   0.478   11.7560   4.2529  -1.1168
 ZXU  HO61  H  HOH1  0   0.476    9.3462   3.2662  -4.8356
 ZXU  O38   O  O     0  -0.496   -4.2894   2.7896   0.5441

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
 ZXU  O60  C57   single    1.344  0.020  1.344
 ZXU  O40  C34   single    1.336  0.020  1.336
 ZXU  C57  C56   aromatic  1.389  0.020  1.389
 ZXU  C57  C58   aromatic  1.403  0.020  1.403
 ZXU  C34  C33   aromatic  1.392  0.020  1.392
 ZXU  C34  C35   aromatic  1.398  0.020  1.398
 ZXU  O61  C58   single    1.348  0.020  1.348
 ZXU  C33  C11   aromatic  1.381  0.020  1.381
 ZXU  C56  C55   aromatic  1.384  0.020  1.384
 ZXU  C58  C59   aromatic  1.383  0.020  1.383
 ZXU  O25  C21   single    1.347  0.020  1.347
 ZXU  C35  C36   aromatic  1.383  0.020  1.383
 ZXU  C11  O7    single    1.347  0.020  1.347
 ZXU  C11  C12   aromatic  1.396  0.020  1.396
 ZXU  O7   C9    single    1.345  0.020  1.345
 ZXU  C55  C54   aromatic  1.394  0.020  1.394
 ZXU  C21  C20   aromatic  1.381  0.020  1.381
 ZXU  C21  C22   aromatic  1.405  0.020  1.405
 ZXU  C20  C19   aromatic  1.400  0.020  1.400
 ZXU  C59  C54   aromatic  1.400  0.020  1.400
 ZXU  O26  C22   single    1.342  0.020  1.342
 ZXU  C22  C23   aromatic  1.386  0.020  1.386
 ZXU  C36  C12   aromatic  1.415  0.020  1.415
 ZXU  C36  O39   single    1.328  0.020  1.328
 ZXU  C54  C43   single    1.456  0.020  1.456
 ZXU  C12  C7    single    1.441  0.020  1.441
 ZXU  C19  C9    single    1.464  0.020  1.464
 ZXU  C19  C24   aromatic  1.392  0.020  1.392
 ZXU  C9   C8    double    1.357  0.020  1.357
 ZXU  C23  C24   aromatic  1.387  0.020  1.387
 ZXU  C7   C8    single    1.448  0.020  1.448
 ZXU  C7   O38   double    1.240  0.020  1.240
 ZXU  C43  C42   double    1.338  0.020  1.338
 ZXU  C8   O37   single    1.353  0.020  1.353
 ZXU  C42  C41   single    1.476  0.020  1.476
 ZXU  O37  C4    single    1.429  0.020  1.429
 ZXU  OH   CZ    single    1.348  0.020  1.348
 ZXU  C4   C3    single    1.512  0.020  1.512
 ZXU  CE1  CZ    aromatic  1.394  0.020  1.394
 ZXU  CE1  CD1   aromatic  1.386  0.020  1.386
 ZXU  C41  N     single    1.347  0.020  1.347
 ZXU  C41  O45   double    1.227  0.020  1.227
 ZXU  CZ   CE2   aromatic  1.391  0.020  1.391
 ZXU  N    CA    single    1.436  0.020  1.436
 ZXU  CD1  CG    aromatic  1.393  0.020  1.393
 ZXU  C3   C2    single    1.526  0.020  1.526
 ZXU  N1   C2    single    1.445  0.020  1.445
 ZXU  N1   C     single    1.339  0.020  1.339
 ZXU  CE2  CD2   aromatic  1.387  0.020  1.387
 ZXU  CG   CD2   aromatic  1.392  0.020  1.392
 ZXU  CG   CB    single    1.504  0.020  1.504
 ZXU  CA   C     single    1.529  0.020  1.529
 ZXU  CA   CB    single    1.537  0.020  1.537
 ZXU  C    OXT   double    1.220  0.020  1.220
 ZXU  N    H3    single    0.860  0.020  1.020
 ZXU  CA   HA    single    0.970  0.020  1.090
 ZXU  CB   HB2   single    0.970  0.020  1.090
 ZXU  CB   HB3   single    0.970  0.020  1.090
 ZXU  CD1  HD1   single    0.930  0.020  1.080
 ZXU  CE1  HE1   single    0.930  0.020  1.080
 ZXU  OH   HH    single    0.850  0.020  0.980
 ZXU  CE2  HE2   single    0.930  0.020  1.080
 ZXU  CD2  HD2   single    0.930  0.020  1.080
 ZXU  N1   HN1   single    0.860  0.020  1.020
 ZXU  C2   H21   single    0.970  0.020  1.090
 ZXU  C2   H2    single    0.970  0.020  1.090
 ZXU  C3   H31   single    0.970  0.020  1.090
 ZXU  C3   H32   single    0.970  0.020  1.090
 ZXU  C4   H41   single    0.970  0.020  1.090
 ZXU  C4   H4    single    0.970  0.020  1.090
 ZXU  C20  H20   single    0.930  0.020  1.080
 ZXU  C23  H23   single    0.930  0.020  1.080
 ZXU  C24  H24   single    0.930  0.020  1.080
 ZXU  O25  HO25  single    0.850  0.020  0.980
 ZXU  O26  HO26  single    0.850  0.020  0.980
 ZXU  C33  H33   single    0.930  0.020  1.080
 ZXU  C35  H35   single    0.930  0.020  1.080
 ZXU  O39  HO39  single    0.850  0.020  0.980
 ZXU  O40  HO40  single    0.850  0.020  0.980
 ZXU  C42  H42   single    0.930  0.020  1.080
 ZXU  C43  H43   single    0.930  0.020  1.080
 ZXU  C55  H55   single    0.930  0.020  1.080
 ZXU  C56  H56   single    0.930  0.020  1.080
 ZXU  C59  H59   single    0.930  0.020  1.080
 ZXU  O60  HO60  single    0.850  0.020  0.980
 ZXU  O61  HO61  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
 ZXU  H3    N    C41  119.49  3.000
 ZXU  H3    N    CA   118.89  3.000
 ZXU  C41   N    CA   121.61  3.000
 ZXU  HA    CA   C    109.63  3.000
 ZXU  HA    CA   CB   108.55  3.000
 ZXU  C     CA   CB   108.30  3.000
 ZXU  HA    CA   N    109.44  3.000
 ZXU  CB    CA   N    110.18  3.000
 ZXU  C     CA   N    110.70  3.000
 ZXU  HB3   CB   HB2  106.73  3.000
 ZXU  HB3   CB   CG   110.33  3.000
 ZXU  HB2   CB   CG   109.94  3.000
 ZXU  HB3   CB   CA   107.75  3.000
 ZXU  HB2   CB   CA   109.02  3.000
 ZXU  CG    CB   CA   112.86  3.000
 ZXU  CD2   CG   CD1  117.77  3.000
 ZXU  CD2   CG   CB   121.08  3.000
 ZXU  CD1   CG   CB   121.15  3.000
 ZXU  HD1   CD1  CE1  118.67  3.000
 ZXU  HD1   CD1  CG   119.92  3.000
 ZXU  CE1   CD1  CG   121.41  3.000
 ZXU  HE1   CE1  CZ   120.22  3.000
 ZXU  HE1   CE1  CD1  119.74  3.000
 ZXU  CZ    CE1  CD1  120.04  3.000
 ZXU  CE2   CZ   OH   118.02  3.000
 ZXU  CE2   CZ   CE1  119.32  3.000
 ZXU  OH    CZ   CE1  122.66  3.000
 ZXU  HH    OH   CZ   110.45  3.000
 ZXU  HE2   CE2  CD2  120.27  3.000
 ZXU  HE2   CE2  CZ   119.92  3.000
 ZXU  CD2   CE2  CZ   119.81  3.000
 ZXU  HD2   CD2  CE2  118.80  3.000
 ZXU  HD2   CD2  CG   119.55  3.000
 ZXU  CE2   CD2  CG   121.65  3.000
 ZXU  N1    C    OXT  123.80  3.000
 ZXU  OXT   C    CA   121.49  3.000
 ZXU  N1    C    CA   114.60  3.000
 ZXU  HN1   N1   C2   117.88  3.000
 ZXU  HN1   N1   C    118.95  3.000
 ZXU  C2    N1   C    123.06  3.000
 ZXU  H2    C2   H21  106.88  3.000
 ZXU  H2    C2   C3   110.29  3.000
 ZXU  H21   C2   C3   110.34  3.000
 ZXU  H2    C2   N1   107.62  3.000
 ZXU  H21   C2   N1   108.86  3.000
 ZXU  C3    C2   N1   112.65  3.000
 ZXU  H32   C3   H31  107.64  3.000
 ZXU  H32   C3   C4   109.56  3.000
 ZXU  H31   C3   C4   109.79  3.000
 ZXU  H32   C3   C2   109.44  3.000
 ZXU  H31   C3   C2   109.47  3.000
 ZXU  C4    C3   C2   110.89  3.000
 ZXU  H4    C4   H41  107.68  3.000
 ZXU  H4    C4   O37  109.65  3.000
 ZXU  H41   C4   O37  110.11  3.000
 ZXU  H4    C4   C3   110.64  3.000
 ZXU  H41   C4   C3   110.45  3.000
 ZXU  O37   C4   C3   108.31  3.000
 ZXU  O38   C7   C12  122.53  3.000
 ZXU  O38   C7   C8   122.12  3.000
 ZXU  C12   C7   C8   115.34  3.000
 ZXU  O37   C8   C9   121.15  3.000
 ZXU  O37   C8   C7   118.07  3.000
 ZXU  C9    C8   C7   120.78  3.000
 ZXU  C19   C9   O7   112.22  3.000
 ZXU  C19   C9   C8   126.42  3.000
 ZXU  O7    C9   C8   121.35  3.000
 ZXU  C11   O7   C9   122.10  3.000
 ZXU  C33   C11  C12  122.80  3.000
 ZXU  C12   C11  O7   120.12  3.000
 ZXU  C33   C11  O7   117.08  3.000
 ZXU  C36   C12  C11  118.13  3.000
 ZXU  C36   C12  C7   121.58  3.000
 ZXU  C11   C12  C7   120.29  3.000
 ZXU  C24   C19  C20  119.02  3.000
 ZXU  C24   C19  C9   119.74  3.000
 ZXU  C20   C19  C9   121.22  3.000
 ZXU  H20   C20  C21  118.72  3.000
 ZXU  H20   C20  C19  120.36  3.000
 ZXU  C21   C20  C19  120.91  3.000
 ZXU  O25   C21  C22  116.67  3.000
 ZXU  C22   C21  C20  119.78  3.000
 ZXU  O25   C21  C20  123.54  3.000
 ZXU  O26   C22  C23  123.89  3.000
 ZXU  C23   C22  C21  119.21  3.000
 ZXU  O26   C22  C21  116.89  3.000
 ZXU  H23   C23  C24  119.54  3.000
 ZXU  H23   C23  C22  119.54  3.000
 ZXU  C24   C23  C22  120.93  3.000
 ZXU  H24   C24  C23  118.80  3.000
 ZXU  H24   C24  C19  121.06  3.000
 ZXU  C23   C24  C19  120.13  3.000
 ZXU  HO25  O25  C21  110.31  3.000
 ZXU  HO26  O26  C22  110.36  3.000
 ZXU  H33   C33  C34  121.16  3.000
 ZXU  H33   C33  C11  121.16  3.000
 ZXU  C34   C33  C11  117.69  3.000
 ZXU  O40   C34  C35  121.48  3.000
 ZXU  C35   C34  C33  121.56  3.000
 ZXU  O40   C34  C33  116.96  3.000
 ZXU  H35   C35  C36  119.65  3.000
 ZXU  H35   C35  C34  120.59  3.000
 ZXU  C36   C35  C34  119.76  3.000
 ZXU  O39   C36  C35  119.52  3.000
 ZXU  O39   C36  C12  120.43  3.000
 ZXU  C35   C36  C12  120.05  3.000
 ZXU  C8    O37  C4   114.24  3.000
 ZXU  HO39  O39  C36  107.53  3.000
 ZXU  HO40  O40  C34  110.94  3.000
 ZXU  O45   C41  C42  123.77  3.000
 ZXU  O45   C41  N    121.57  3.000
 ZXU  C42   C41  N    114.65  3.000
 ZXU  H42   C42  C43  121.39  3.000
 ZXU  H42   C42  C41  117.53  3.000
 ZXU  C43   C42  C41  121.08  3.000
 ZXU  H43   C43  C54  115.42  3.000
 ZXU  H43   C43  C42  117.66  3.000
 ZXU  C54   C43  C42  126.92  3.000
 ZXU  C59   C54  C55  118.24  3.000
 ZXU  C59   C54  C43  118.42  3.000
 ZXU  C55   C54  C43  123.34  3.000
 ZXU  H55   C55  C56  118.62  3.000
 ZXU  H55   C55  C54  120.93  3.000
 ZXU  C56   C55  C54  120.44  3.000
 ZXU  H56   C56  C57  119.37  3.000
 ZXU  H56   C56  C55  119.58  3.000
 ZXU  C57   C56  C55  121.05  3.000
 ZXU  O60   C57  C58  117.14  3.000
 ZXU  C58   C57  C56  119.20  3.000
 ZXU  O60   C57  C56  123.66  3.000
 ZXU  O61   C58  C59  123.73  3.000
 ZXU  C59   C58  C57  119.34  3.000
 ZXU  O61   C58  C57  116.94  3.000
 ZXU  H59   C59  C58  118.98  3.000
 ZXU  H59   C59  C54  119.29  3.000
 ZXU  C58   C59  C54  121.73  3.000
 ZXU  HO60  O60  C57  110.19  3.000
 ZXU  HO61  O61  C58  110.05  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
 ZXU  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 ZXU  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 ZXU  CONST_03  CE2  CZ   CE1  CD1     0.00   0.0  0
 ZXU  CONST_04  CE2  CD2  CG   CD1     0.00   0.0  0
 ZXU  CONST_05  CD2  CE2  CZ   CE1     0.00   0.0  0
 ZXU  CONST_06  CD2  CG   CD1  CE1     0.00   0.0  0
 ZXU  CONST_07  C35  C34  C33  C11     0.00   0.0  0
 ZXU  CONST_08  C35  C36  C12  C11     0.00   0.0  0
 ZXU  CONST_09  C34  C33  C11  C12     0.00   0.0  0
 ZXU  CONST_10  C34  C35  C36  C12     0.00   0.0  0
 ZXU  CONST_11  C22  C21  C20  C19     0.00   0.0  0
 ZXU  CONST_12  C22  C23  C24  C19     0.00   0.0  0
 ZXU  CONST_13  C23  C22  C21  C20     0.00   0.0  0
 ZXU  CONST_14  C23  C24  C19  C20     0.00   0.0  0
 ZXU  CONST_15  C24  C19  C20  C21     0.00   0.0  0
 ZXU  CONST_16  C24  C23  C22  C21     0.00   0.0  0
 ZXU  CONST_17  C36  C35  C34  C33     0.00   0.0  0
 ZXU  CONST_18  C36  C12  C11  C33     0.00   0.0  0
 ZXU  CONST_19  C57  C56  C55  C54     0.00   0.0  0
 ZXU  CONST_20  C57  C58  C59  C54     0.00   0.0  0
 ZXU  CONST_21  C58  C57  C56  C55     0.00   0.0  0
 ZXU  CONST_22  C58  C59  C54  C55     0.00   0.0  0
 ZXU  CONST_23  C59  C58  C57  C56     0.00   0.0  0
 ZXU  CONST_24  C59  C54  C55  C56     0.00   0.0  0
 ZXU  CONST_25  C21  C20  C19  C9    180.00   0.0  0
 ZXU  CONST_26  C23  C24  C19  C9    180.00   0.0  0
 ZXU  CONST_27  CE1  CD1  CG   CB    180.00   0.0  0
 ZXU  CONST_28  CE2  CD2  CG   CB    180.00   0.0  0
 ZXU  CONST_29  OH   CZ   CE1  CD1   180.00   0.0  0
 ZXU  CONST_30  CD2  CE2  CZ   OH    180.00   0.0  0
 ZXU  CONST_31  O39  C36  C12  C7      0.00   0.0  0
 ZXU  CONST_32  O40  C34  C33  C11   180.00   0.0  0
 ZXU  CONST_33  O39  C36  C12  C11   180.00   0.0  0
 ZXU  CONST_34  O25  C21  C20  C19   180.00   0.0  0
 ZXU  CONST_35  O26  C22  C21  C20   180.00   0.0  0
 ZXU  CONST_36  O25  C21  C22  C23   180.00   0.0  0
 ZXU  CONST_37  O26  C22  C23  C24   180.00   0.0  0
 ZXU  CONST_38  O39  C36  C35  C34   180.00   0.0  0
 ZXU  CONST_39  O40  C34  C35  C36   180.00   0.0  0
 ZXU  CONST_40  C56  C55  C54  C43   180.00   0.0  0
 ZXU  CONST_41  C58  C59  C54  C43   180.00   0.0  0
 ZXU  CONST_42  O61  C58  C59  C54   180.00   0.0  0
 ZXU  CONST_43  O60  C57  C56  C55   180.00   0.0  0
 ZXU  CONST_44  O61  C58  C57  C56   180.00   0.0  0
 ZXU  CONST_45  O60  C57  C58  C59   180.00   0.0  0
 ZXU  CONST_46  HE1  CE1  CD1  CG    180.00   0.0  0
 ZXU  CONST_47  HE2  CE2  CD2  CG    180.00   0.0  0
 ZXU  CONST_48  HD2  CD2  CG   CD1   180.00   0.0  0
 ZXU  CONST_49  HD1  CD1  CE1  CZ    180.00   0.0  0
 ZXU  CONST_50  H20  C20  C19  C9      0.00   0.0  0
 ZXU  CONST_51  H24  C24  C19  C9      0.00   0.0  0
 ZXU  CONST_52  H33  C33  C11  O7      0.00   0.0  0
 ZXU  CONST_53  H35  C35  C36  C12   180.00   0.0  0
 ZXU  CONST_54  H23  C23  C24  C19   180.00   0.0  0
 ZXU  CONST_55  H56  C56  C55  C54   180.00   0.0  0
 ZXU  CONST_56  H59  C59  C54  C55   180.00   0.0  0
 ZXU  CONST_57  H55  C55  C56  C57   180.00   0.0  0
 ZXU  CONST_58  C42  C41  N    CA    180.00   0.0  0
 ZXU  CONST_59  O45  C41  N    CA      0.00   0.0  0
 ZXU  CONST_60  C2   N1   C    CA    180.00   0.0  0
 ZXU  CONST_61  C2   N1   C    OXT     0.00   0.0  0
 ZXU  CONST_62  HN1  N1   C    CA      0.00   0.0  0
 ZXU  CONST_63  H3   N    C41  C42     0.00   0.0  0
 ZXU  Var_01    O7   C9   C8   C7     -0.11  30.0  1
 ZXU  Var_02    C20  C19  C9   C8     37.80  30.0  3
 ZXU  Var_03    C11  C12  C7   C8      0.39  30.0  1
 ZXU  Var_04    C33  C11  O7   C9    179.30  30.0  1
 ZXU  Var_05    C12  C7   C8   C9     -0.55  30.0  1
 ZXU  Var_06    CD1  CG   CB   CA    -71.43  30.0  3
 ZXU  Var_07    C9   C8   O37  C4     93.63  30.0  2
 ZXU  Var_08    C55  C54  C43  C42     2.36  30.0  2
 ZXU  Var_09    C54  C43  C42  C41  -178.60   0.0  2
 ZXU  Var_10    H41  C4   O37  C8     58.19  30.0  3
 ZXU  Var_11    C43  C42  C41  N     179.88  30.0  2
 ZXU  Var_12    C3   C2   N1   C     -83.24  30.0  3
 ZXU  Var_13    C4   C3   C2   N1    178.18  30.0  1
 ZXU  Var_14    O37  C4   C3   C2   -179.67  30.0  2

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
 ZXU  chir_01  CA  N  C  CB  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
 ZXU  plan-1  CB   0.020
 ZXU  plan-1  CG   0.020
 ZXU  plan-1  CD1  0.020
 ZXU  plan-1  CE1  0.020
 ZXU  plan-1  CZ   0.020
 ZXU  plan-1  OH   0.020
 ZXU  plan-1  CE2  0.020
 ZXU  plan-1  CD2  0.020
 ZXU  plan-1  HD1  0.020
 ZXU  plan-1  HE1  0.020
 ZXU  plan-1  HE2  0.020
 ZXU  plan-1  HD2  0.020
 ZXU  plan-2  C41  0.020
 ZXU  plan-2  C42  0.020
 ZXU  plan-2  C43  0.020
 ZXU  plan-2  C54  0.020
 ZXU  plan-2  H42  0.020
 ZXU  plan-2  H43  0.020
 ZXU  plan-3  C9   0.020
 ZXU  plan-3  C19  0.020
 ZXU  plan-3  C20  0.020
 ZXU  plan-3  C21  0.020
 ZXU  plan-3  C22  0.020
 ZXU  plan-3  C23  0.020
 ZXU  plan-3  C24  0.020
 ZXU  plan-3  O25  0.020
 ZXU  plan-3  O26  0.020
 ZXU  plan-3  H20  0.020
 ZXU  plan-3  H23  0.020
 ZXU  plan-3  H24  0.020
 ZXU  plan-4  C7   0.020
 ZXU  plan-4  O7   0.020
 ZXU  plan-4  C11  0.020
 ZXU  plan-4  C12  0.020
 ZXU  plan-4  C33  0.020
 ZXU  plan-4  C34  0.020
 ZXU  plan-4  C35  0.020
 ZXU  plan-4  C36  0.020
 ZXU  plan-4  O39  0.020
 ZXU  plan-4  O40  0.020
 ZXU  plan-4  H33  0.020
 ZXU  plan-4  H35  0.020
 ZXU  plan-5  C43  0.020
 ZXU  plan-5  C54  0.020
 ZXU  plan-5  C55  0.020
 ZXU  plan-5  C56  0.020
 ZXU  plan-5  C57  0.020
 ZXU  plan-5  C58  0.020
 ZXU  plan-5  C59  0.020
 ZXU  plan-5  O60  0.020
 ZXU  plan-5  O61  0.020
 ZXU  plan-5  H55  0.020
 ZXU  plan-5  H56  0.020
 ZXU  plan-5  H59  0.020
 ZXU  plan-6  CA   0.020
 ZXU  plan-6  C    0.020
 ZXU  plan-6  OXT  0.020
 ZXU  plan-6  N1   0.020
 ZXU  plan-6  C2   0.020
 ZXU  plan-6  HN1  0.020
 ZXU  plan-7  N    0.020
 ZXU  plan-7  CA   0.020
 ZXU  plan-7  C41  0.020
 ZXU  plan-7  C42  0.020
 ZXU  plan-7  O45  0.020
 ZXU  plan-7  H3   0.020
 ZXU  plan-8  C7   0.020
 ZXU  plan-8  C8   0.020
 ZXU  plan-8  C12  0.020
 ZXU  plan-8  O38  0.020

