# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 21 08:15:15 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: 1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H](C)CO)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
 04C  04C  1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol  peptide  86  42  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_04C
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
 04C  C29  C  C     0   0.546  -3.9943  -0.5384  -0.9278
 04C  O37  O  O     0  -0.476  -4.1949  -1.3620  -0.0535
 04C  C30  C  CH2   0  -0.410  -5.0086   0.5317  -1.3113
 04C  N31  N  NT    0  -0.413  -6.3469   0.2026  -0.9119
 04C  O34  O  O2    0  -0.486  -9.1536  -0.1004  -1.1640
 04C  C36  C  CH2   0  -0.307  -6.9199  -0.8811  -1.6891
 04C  C32  C  CH2   0  -0.309  -7.2291   1.3538  -0.9497
 04C  C35  C  CH2   0  -0.186  -8.2973  -1.2217  -1.1540
 04C  C33  C  CH2   0  -0.186  -8.5980   0.9654  -0.4257
 04C  N28  N  NH1   0  -0.622  -2.8531  -0.4579  -1.6397
 04C  C27  C  CH1   0  -0.227  -1.6411  -1.1728  -1.3323
 04C  C26  C  C     0   0.588  -0.5950  -0.1871  -0.8092
 04C  O39  O  O     0  -0.483  -0.5445   0.9591  -1.2214
 04C  C38  C  CH3   0  -0.649  -1.0989  -1.8905  -2.5663
 04C  N25  N  NH1   0  -0.629   0.2654  -0.7065   0.0825
 04C  C24  C  CH1   0  -0.208   1.2533   0.0769   0.7712
 04C  C40  C  CH2   0  -0.523   0.8453   0.3429   2.2378
 04C  C41  C  CR6   0   0.114  -0.5572   0.8685   2.3219
 04C  C48  C  CR16  0  -0.276  -0.8388   2.2232   2.1525
 04C  C47  C  CR16  0  -0.330  -2.1395   2.6923   2.1392
 04C  C44  C  CR6   0   0.363  -3.2077   1.8047   2.2853
 04C  O45  O  O2    0  -0.477  -4.4461   2.3382   2.2414
 04C  C46  C  CH3   0  -0.456  -5.5541   1.4749   2.4075
 04C  C43  C  CR16  0  -0.346  -2.9444   0.4511   2.4659
 04C  C42  C  CR16  0  -0.293  -1.6301   0.0026   2.4815
 04C  C23  C  C     0   0.574   2.5924  -0.6497   0.7348
 04C  O49  O  O     0  -0.471   2.6544  -1.8619   0.8321
 04C  N22  N  NH1   0  -0.657   3.6651   0.1633   0.6599
 04C  C8   C  CH1   0  -0.110   5.0192  -0.2979   0.4153
 04C  C9   C  CH1   0   0.077   5.9592   0.4089   1.4027
 04C  O21  O  OH1   0  -0.670   5.5522   0.1544   2.7268
 04C  C10  C  CH1   0  -0.307   7.4250  -0.0028   1.2643
 04C  C11  C  CH3   0  -0.673   7.6502  -1.5039   1.4215
 04C  C12  C  CH2   0  -0.125   8.2758   0.7999   2.2433
 04C  O13  O  OH1   0  -0.675   9.6382   0.6105   1.9260
 04C  C7   C  CH2   0  -0.552   5.3965  -0.0506  -1.0535
 04C  C6   C  CR6   0   0.161   4.4169  -0.6835  -2.0002
 04C  C5   C  CR16  0  -0.299   4.5801  -2.0091  -2.3946
 04C  C4   C  CR16  0  -0.243   3.6548  -2.6245  -3.2256
 04C  C3   C  CR16  0  -0.270   2.5421  -1.9219  -3.6695
 04C  C2   C  CR16  0  -0.226   2.3673  -0.6005  -3.2821
 04C  C1   C  CR16  0  -0.314   3.3013   0.0133  -2.4587
 04C  H1   H  HCH2  0   0.279  -4.7014   1.4466  -0.7918
 04C  H2   H  HCH2  0   0.235  -4.9227   0.7541  -2.3889
 04C  H4   H  HCH2  0   0.197  -6.9929  -0.6162  -2.7583
 04C  H5   H  HCH2  0   0.247  -6.2901  -1.7689  -1.6160
 04C  H10  H  HCH2  0   0.243  -6.8207   2.1495  -0.3215
 04C  H11  H  HCH2  0   0.206  -7.3275   1.7659  -1.9690
 04C  H6   H  HCH2  0   0.201  -8.1985  -1.6201  -0.1344
 04C  H7   H  HCH2  0   0.236  -8.7601  -1.9915  -1.7733
 04C  H8   H  HCH2  0   0.237  -9.2841   1.8099  -0.5034
 04C  H9   H  HCH2  0   0.199  -8.5140   0.6936   0.6364
 04C  H12  H  HNH1  0   0.395  -2.7714   0.2817  -2.3206
 04C  H13  H  HCH1  0   0.273  -1.8731  -1.9068  -0.5600
 04C  H14  H  HCH3  0   0.232  -0.9401  -1.1865  -3.3843
 04C  H15  H  HCH3  0   0.244  -0.1467  -2.3736  -2.3505
 04C  H16  H  HCH3  0   0.251  -1.8034  -2.6510  -2.9008
 04C  H17  H  HNH1  0   0.397   0.1290  -1.6563   0.3924
 04C  H18  H  HCH1  0   0.282   1.3255   1.0342   0.2544
 04C  H19  H  HCH2  0   0.260   0.9326  -0.5841   2.8104
 04C  H20  H  HCH2  0   0.263   1.5545   1.0524   2.6714
 04C  H21  H  HCR6  0   0.243  -0.0256   2.9287   2.0273
 04C  H27  H  HCR6  0   0.245  -1.4490  -1.0572   2.6180
 04C  H22  H  HCR6  0   0.255  -2.3372   3.7495   2.0096
 04C  H26  H  HCR6  0   0.269  -3.7420  -0.2698   2.5716
 04C  H23  H  HCH3  0   0.238  -5.6138   0.7214   1.6168
 04C  H24  H  HCH3  0   0.228  -5.5372   0.9714   3.3780
 04C  H25  H  HCH3  0   0.252  -6.4420   2.1014   2.3589
 04C  H30  H  HCH1  0   0.206   5.9025   1.4902   1.1859
 04C  H28  H  HNH1  0   0.400   3.4877   1.1395   0.4708
 04C  H29  H  HCH1  0   0.267   5.0282  -1.3707   0.6156
 04C  H33  H  HCH3  0   0.225   7.3019  -1.8597   2.3921
 04C  H34  H  HCH3  0   0.227   7.1360  -2.0808   0.6511
 04C  H35  H  HCH3  0   0.238   8.7095  -1.7437   1.3394
 04C  H36  H  HCH2  0   0.193   7.9999   1.8618   2.1723
 04C  H37  H  HCH2  0   0.198   8.0600   0.4807   3.2691
 04C  H38  H  HOH1  0   0.454  10.1646   0.9860   2.6367
 04C  H39  H  HCH2  0   0.254   5.4612   1.0282  -1.2303
 04C  H40  H  HCH2  0   0.264   6.3933  -0.4545  -1.2393
 04C  H41  H  HCR6  0   0.242   5.4429  -2.5672  -2.0479
 04C  H42  H  HCR6  0   0.252   3.8029  -3.6537  -3.5267
 04C  H43  H  HCR6  0   0.252   1.8187  -2.4023  -4.3159
 04C  H44  H  HCR6  0   0.246   1.5021  -0.0443  -3.6196
 04C  H45  H  HCR6  0   0.244   3.1573   1.0487  -2.1719
 04C  H31  H  HOH1  0   0.446   4.6309   0.4223   2.8125
 04C  H32  H  HCH1  0   0.244   7.7409   0.2971   0.2588

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
 04C  C30  C29  single    1.523  0.020  1.523
 04C  C30  N31  single    1.435  0.020  1.435
 04C  C36  N31  single    1.452  0.020  1.452
 04C  C36  C35  single    1.516  0.020  1.516
 04C  C29  O37  double    1.218  0.020  1.218
 04C  C29  N28  single    1.347  0.020  1.347
 04C  N31  C32  single    1.451  0.020  1.451
 04C  N28  C27  single    1.440  0.020  1.440
 04C  C35  O34  single    1.411  0.020  1.411
 04C  O34  C33  single    1.411  0.020  1.411
 04C  C32  C33  single    1.516  0.020  1.516
 04C  C38  C27  single    1.527  0.020  1.527
 04C  C27  C26  single    1.530  0.020  1.530
 04C  C26  O39  double    1.219  0.020  1.219
 04C  C26  N25  single    1.344  0.020  1.344
 04C  C47  C48  aromatic  1.383  0.020  1.383
 04C  C47  C44  aromatic  1.396  0.020  1.396
 04C  C48  C41  aromatic  1.394  0.020  1.394
 04C  N25  C24  single    1.437  0.020  1.437
 04C  C46  O45  single    1.414  0.020  1.414
 04C  O45  C44  single    1.349  0.020  1.349
 04C  C44  C43  aromatic  1.391  0.020  1.391
 04C  C41  C40  single    1.500  0.020  1.500
 04C  C41  C42  aromatic  1.388  0.020  1.388
 04C  C40  C24  single    1.545  0.020  1.545
 04C  C24  C23  single    1.524  0.020  1.524
 04C  O49  C23  double    1.218  0.020  1.218
 04C  C43  C42  aromatic  1.389  0.020  1.389
 04C  C23  N22  single    1.348  0.020  1.348
 04C  C4   C3   aromatic  1.389  0.020  1.389
 04C  C4   C5   aromatic  1.388  0.020  1.388
 04C  C3   C2   aromatic  1.388  0.020  1.388
 04C  C5   C6   aromatic  1.393  0.020  1.393
 04C  N22  C8   single    1.451  0.020  1.451
 04C  O13  C12  single    1.412  0.020  1.412
 04C  C11  C10  single    1.526  0.020  1.526
 04C  C8   C7   single    1.537  0.020  1.537
 04C  C8   C9   single    1.536  0.020  1.536
 04C  C12  C10  single    1.525  0.020  1.525
 04C  C6   C7   single    1.502  0.020  1.502
 04C  C6   C1   aromatic  1.393  0.020  1.393
 04C  C2   C1   aromatic  1.388  0.020  1.388
 04C  C10  C9   single    1.529  0.020  1.529
 04C  C9   O21  single    1.409  0.020  1.409
 04C  C30  H1   single    0.970  0.020  1.090
 04C  C30  H2   single    0.970  0.020  1.090
 04C  C36  H4   single    0.970  0.020  1.090
 04C  C36  H5   single    0.970  0.020  1.090
 04C  C35  H6   single    0.970  0.020  1.090
 04C  C35  H7   single    0.970  0.020  1.090
 04C  C33  H8   single    0.970  0.020  1.090
 04C  C33  H9   single    0.970  0.020  1.090
 04C  C32  H10  single    0.970  0.020  1.090
 04C  C32  H11  single    0.970  0.020  1.090
 04C  N28  H12  single    0.860  0.020  1.020
 04C  C27  H13  single    0.970  0.020  1.090
 04C  C38  H14  single    0.970  0.020  1.090
 04C  C38  H15  single    0.970  0.020  1.090
 04C  C38  H16  single    0.970  0.020  1.090
 04C  N25  H17  single    0.860  0.020  1.020
 04C  C24  H18  single    0.970  0.020  1.090
 04C  C40  H19  single    0.970  0.020  1.090
 04C  C40  H20  single    0.970  0.020  1.090
 04C  C48  H21  single    0.930  0.020  1.080
 04C  C47  H22  single    0.930  0.020  1.080
 04C  C46  H23  single    0.970  0.020  1.090
 04C  C46  H24  single    0.970  0.020  1.090
 04C  C46  H25  single    0.970  0.020  1.090
 04C  C43  H26  single    0.930  0.020  1.080
 04C  C42  H27  single    0.930  0.020  1.080
 04C  N22  H28  single    0.890  0.020  1.040
 04C  C8   H29  single    0.970  0.020  1.090
 04C  C9   H30  single    0.970  0.020  1.090
 04C  O21  H31  single    0.850  0.020  0.980
 04C  C10  H32  single    0.970  0.020  1.090
 04C  C11  H33  single    0.970  0.020  1.090
 04C  C11  H34  single    0.970  0.020  1.090
 04C  C11  H35  single    0.970  0.020  1.090
 04C  C12  H36  single    0.970  0.020  1.090
 04C  C12  H37  single    0.970  0.020  1.090
 04C  O13  H38  single    0.850  0.020  0.980
 04C  C7   H39  single    0.970  0.020  1.090
 04C  C7   H40  single    0.970  0.020  1.090
 04C  C5   H41  single    0.930  0.020  1.080
 04C  C4   H42  single    0.930  0.020  1.080
 04C  C3   H43  single    0.930  0.020  1.080
 04C  C2   H44  single    0.930  0.020  1.080
 04C  C1   H45  single    0.930  0.020  1.080

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
 04C  N28  C29  C30  112.89  3.000
 04C  N28  C29  O37  124.00  3.000
 04C  C30  C29  O37  123.10  3.000
 04C  H2   C30  H1   105.83  3.000
 04C  H2   C30  N31  112.99  3.000
 04C  H1   C30  N31  108.72  3.000
 04C  H2   C30  C29  109.60  3.000
 04C  H1   C30  C29  106.28  3.000
 04C  N31  C30  C29  112.95  3.000
 04C  C32  N31  C36  109.78  3.000
 04C  C32  N31  C30  112.21  3.000
 04C  C36  N31  C30  112.98  3.000
 04C  C33  O34  C35  110.96  3.000
 04C  H5   C36  H4   107.36  3.000
 04C  H5   C36  C35  108.54  3.000
 04C  H4   C36  C35  109.61  3.000
 04C  H5   C36  N31  110.10  3.000
 04C  H4   C36  N31  111.44  3.000
 04C  C35  C36  N31  109.71  3.000
 04C  H11  C32  H10  107.00  3.000
 04C  H11  C32  C33  109.53  3.000
 04C  H10  C32  C33  108.97  3.000
 04C  H11  C32  N31  111.99  3.000
 04C  H10  C32  N31  109.60  3.000
 04C  C33  C32  N31  109.68  3.000
 04C  H7   C35  H6   108.00  3.000
 04C  H7   C35  C36  110.09  3.000
 04C  H6   C35  C36  109.09  3.000
 04C  H7   C35  O34  107.42  3.000
 04C  H6   C35  O34  110.44  3.000
 04C  C36  C35  O34  111.73  3.000
 04C  H9   C33  H8   107.95  3.000
 04C  H9   C33  C32  109.16  3.000
 04C  H8   C33  C32  110.18  3.000
 04C  H9   C33  O34  110.42  3.000
 04C  H8   C33  O34  107.46  3.000
 04C  C32  C33  O34  111.60  3.000
 04C  H12  N28  C27  116.10  3.000
 04C  H12  N28  C29  117.97  3.000
 04C  C27  N28  C29  124.77  3.000
 04C  H13  C27  C38  109.36  3.000
 04C  H13  C27  C26  109.70  3.000
 04C  C38  C27  C26  109.66  3.000
 04C  H13  C27  N28  107.83  3.000
 04C  C26  C27  N28  109.19  3.000
 04C  C38  C27  N28  111.07  3.000
 04C  N25  C26  O39  124.15  3.000
 04C  N25  C26  C27  114.57  3.000
 04C  O39  C26  C27  121.24  3.000
 04C  H16  C38  H15  108.45  3.000
 04C  H16  C38  H14  108.32  3.000
 04C  H15  C38  H14  107.91  3.000
 04C  H16  C38  C27  110.28  3.000
 04C  H15  C38  C27  111.03  3.000
 04C  H14  C38  C27  110.76  3.000
 04C  H17  N25  C24  117.35  3.000
 04C  H17  N25  C26  118.78  3.000
 04C  C24  N25  C26  123.21  3.000
 04C  H18  C24  C23  110.44  3.000
 04C  H18  C24  C40  108.44  3.000
 04C  C23  C24  C40  109.68  3.000
 04C  H18  C24  N25  107.28  3.000
 04C  C23  C24  N25  109.44  3.000
 04C  C40  C24  N25  111.55  3.000
 04C  H20  C40  H19  106.92  3.000
 04C  H20  C40  C41  110.92  3.000
 04C  H19  C40  C41  110.03  3.000
 04C  H20  C40  C24  108.47  3.000
 04C  H19  C40  C24  109.27  3.000
 04C  C41  C40  C24  111.12  3.000
 04C  C42  C41  C48  117.65  3.000
 04C  C42  C41  C40  120.70  3.000
 04C  C48  C41  C40  121.51  3.000
 04C  H21  C48  C47  118.94  3.000
 04C  H21  C48  C41  119.67  3.000
 04C  C47  C48  C41  121.39  3.000
 04C  H22  C47  C44  119.55  3.000
 04C  H22  C47  C48  120.26  3.000
 04C  C44  C47  C48  120.19  3.000
 04C  C43  C44  O45  124.25  3.000
 04C  C43  C44  C47  119.17  3.000
 04C  O45  C44  C47  116.58  3.000
 04C  C46  O45  C44  118.29  3.000
 04C  H25  C46  H24  108.51  3.000
 04C  H25  C46  H23  108.66  3.000
 04C  H24  C46  H23  108.98  3.000
 04C  H25  C46  O45  106.41  3.000
 04C  H24  C46  O45  111.91  3.000
 04C  H23  C46  O45  112.23  3.000
 04C  H26  C43  C42  118.82  3.000
 04C  H26  C43  C44  121.50  3.000
 04C  C42  C43  C44  119.66  3.000
 04C  H27  C42  C43  118.39  3.000
 04C  H27  C42  C41  119.69  3.000
 04C  C43  C42  C41  121.92  3.000
 04C  N22  C23  O49  124.35  3.000
 04C  N22  C23  C24  114.40  3.000
 04C  O49  C23  C24  121.16  3.000
 04C  H28  N22  C8   116.07  3.000
 04C  H28  N22  C23  116.97  3.000
 04C  C8   N22  C23  124.07  3.000
 04C  H29  C8   C7   109.37  3.000
 04C  H29  C8   C9   109.24  3.000
 04C  C7   C8   C9   112.97  3.000
 04C  H29  C8   N22  106.81  3.000
 04C  C9   C8   N22  108.45  3.000
 04C  C7   C8   N22  109.82  3.000
 04C  H30  C9   C10  107.17  3.000
 04C  H30  C9   O21  110.28  3.000
 04C  C10  C9   O21  108.27  3.000
 04C  H30  C9   C8   107.05  3.000
 04C  O21  C9   C8   110.14  3.000
 04C  C10  C9   C8   113.87  3.000
 04C  H31  O21  C9   108.05  3.000
 04C  H32  C10  C12  106.50  3.000
 04C  H32  C10  C11  108.74  3.000
 04C  C12  C10  C11  111.67  3.000
 04C  H32  C10  C9   106.60  3.000
 04C  C12  C10  C9   109.57  3.000
 04C  C11  C10  C9   113.40  3.000
 04C  H35  C11  H34  106.78  3.000
 04C  H35  C11  H33  107.81  3.000
 04C  H34  C11  H33  107.78  3.000
 04C  H35  C11  C10  110.63  3.000
 04C  H34  C11  C10  112.19  3.000
 04C  H33  C11  C10  111.43  3.000
 04C  H37  C12  H36  107.00  3.000
 04C  H37  C12  O13  111.19  3.000
 04C  H36  C12  O13  110.94  3.000
 04C  H37  C12  C10  109.73  3.000
 04C  H36  C12  C10  109.07  3.000
 04C  O13  C12  C10  108.87  3.000
 04C  H38  O13  C12  108.06  3.000
 04C  H40  C7   H39  106.45  3.000
 04C  H40  C7   C6   109.41  3.000
 04C  H39  C7   C6   110.61  3.000
 04C  H40  C7   C8   109.11  3.000
 04C  H39  C7   C8   109.11  3.000
 04C  C6   C7   C8   111.99  3.000
 04C  C1   C6   C5   118.48  3.000
 04C  C1   C6   C7   121.26  3.000
 04C  C5   C6   C7   120.21  3.000
 04C  H41  C5   C4   119.59  3.000
 04C  H41  C5   C6   119.51  3.000
 04C  C4   C5   C6   120.90  3.000
 04C  H42  C4   C3   120.11  3.000
 04C  H42  C4   C5   119.80  3.000
 04C  C3   C4   C5   120.09  3.000
 04C  H43  C3   C2   120.33  3.000
 04C  H43  C3   C4   120.11  3.000
 04C  C2   C3   C4   119.56  3.000
 04C  H44  C2   C1   119.70  3.000
 04C  H44  C2   C3   120.18  3.000
 04C  C1   C2   C3   120.12  3.000
 04C  H45  C1   C2   119.33  3.000
 04C  H45  C1   C6   119.81  3.000
 04C  C2   C1   C6   120.86  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
 04C  CONST_01  C44  C47  C48  C41    0.00   0.0  0
 04C  CONST_02  C44  C43  C42  C41    0.00   0.0  0
 04C  CONST_03  C43  C44  C47  C48    0.00   0.0  0
 04C  CONST_04  C43  C42  C41  C48    0.00   0.0  0
 04C  CONST_05  C42  C41  C48  C47    0.00   0.0  0
 04C  CONST_06  C42  C43  C44  C47    0.00   0.0  0
 04C  CONST_07  C3   C4   C5   C6     0.00   0.0  0
 04C  CONST_08  C3   C2   C1   C6     0.00   0.0  0
 04C  CONST_09  C2   C3   C4   C5     0.00   0.0  0
 04C  CONST_10  C2   C1   C6   C5     0.00   0.0  0
 04C  CONST_11  C1   C2   C3   C4     0.00   0.0  0
 04C  CONST_12  C1   C6   C5   C4     0.00   0.0  0
 04C  CONST_13  C47  C48  C41  C40  180.00   0.0  0
 04C  CONST_14  C43  C42  C41  C40  180.00   0.0  0
 04C  CONST_15  O45  C44  C47  C48  180.00   0.0  0
 04C  CONST_16  C42  C43  C44  O45  180.00   0.0  0
 04C  CONST_17  C4   C5   C6   C7   180.00   0.0  0
 04C  CONST_18  C2   C1   C6   C7   180.00   0.0  0
 04C  CONST_19  H22  C47  C48  C41  180.00   0.0  0
 04C  CONST_20  H26  C43  C42  C41  180.00   0.0  0
 04C  CONST_21  H27  C42  C41  C48  180.00   0.0  0
 04C  CONST_22  H21  C48  C47  C44  180.00   0.0  0
 04C  CONST_23  H42  C4   C5   C6   180.00   0.0  0
 04C  CONST_24  H44  C2   C1   C6   180.00   0.0  0
 04C  CONST_25  H43  C3   C4   C5   180.00   0.0  0
 04C  CONST_26  H45  C1   C6   C5   180.00   0.0  0
 04C  CONST_27  H41  C5   C4   C3   180.00   0.0  0
 04C  CONST_28  C27  N28  C29  O37    0.00   0.0  0
 04C  CONST_29  C27  N28  C29  C30  180.00   0.0  0
 04C  CONST_30  C24  N25  C26  C27  180.00   0.0  0
 04C  CONST_31  C24  N25  C26  O39    0.00   0.0  0
 04C  CONST_32  C8   N22  C23  C24  180.00   0.0  0
 04C  CONST_33  C8   N22  C23  O49    0.00   0.0  0
 04C  CONST_34  H12  N28  C29  O37  180.00   0.0  0
 04C  CONST_35  H17  N25  C26  C27    0.00   0.0  0
 04C  CONST_36  H28  N22  C23  C24    0.00   0.0  0
 04C  Var_01    O34  C35  C36  N31   57.11  30.0  1
 04C  Var_02    O34  C33  C32  N31  -57.50  30.0  1
 04C  Var_03    C33  C32  N31  C36   57.47  30.0  1
 04C  Var_04    C35  C36  N31  C32  -57.26  30.0  1
 04C  Var_05    C36  N31  C30  C29  -70.79  30.0  3
 04C  Var_06    C48  C41  C40  C24  -84.01  30.0  3
 04C  Var_07    C43  C44  O45  C46    0.93  30.0  2
 04C  Var_08    C5   C6   C7   C8   -86.98  30.0  3
 04C  Var_09    N31  C30  C29  O37  -20.74  30.0  1
 04C  Var_10    H23  C46  O45  C44  -62.37  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
 04C  chir_01  C27  N28  C38  C26  negativ
 04C  chir_02  C24  N25  C40  C23  negativ
 04C  chir_03  C8   N22  C7   C9   negativ
 04C  chir_04  C9   O21  C8   C10  positiv
 04C  chir_05  C10  C9   C12  C11  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
 04C  plan-1  C40  0.020
 04C  plan-1  C41  0.020
 04C  plan-1  C48  0.020
 04C  plan-1  C47  0.020
 04C  plan-1  C44  0.020
 04C  plan-1  O45  0.020
 04C  plan-1  C43  0.020
 04C  plan-1  C42  0.020
 04C  plan-1  H21  0.020
 04C  plan-1  H27  0.020
 04C  plan-1  H22  0.020
 04C  plan-1  H26  0.020
 04C  plan-2  C7   0.020
 04C  plan-2  C6   0.020
 04C  plan-2  C5   0.020
 04C  plan-2  C4   0.020
 04C  plan-2  C3   0.020
 04C  plan-2  C2   0.020
 04C  plan-2  C1   0.020
 04C  plan-2  H41  0.020
 04C  plan-2  H42  0.020
 04C  plan-2  H43  0.020
 04C  plan-2  H44  0.020
 04C  plan-2  H45  0.020
 04C  plan-3  C27  0.020
 04C  plan-3  C26  0.020
 04C  plan-3  O39  0.020
 04C  plan-3  N25  0.020
 04C  plan-3  C24  0.020
 04C  plan-3  H17  0.020
 04C  plan-4  C24  0.020
 04C  plan-4  C23  0.020
 04C  plan-4  O49  0.020
 04C  plan-4  N22  0.020
 04C  plan-4  C8   0.020
 04C  plan-4  H28  0.020
 04C  plan-5  C29  0.020
 04C  plan-5  O37  0.020
 04C  plan-5  C30  0.020
 04C  plan-5  N28  0.020
 04C  plan-5  C27  0.020
 04C  plan-5  H12  0.020

