# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 03:13:02 2020
#   Inital geometry file: a 198 line input string
#   Ligand name: 5-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-{2-[(4-O-alpha-D-idopyranosyl-alpha-D-mannopyranosyl)oxy]ethoxy}ethoxy)ethyl]pentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](OCCOCCOCCNC(=O)CCCCN3C(=O)CCC3=O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@H]1O
#
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
 5DP  5DP  5-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-{2-[(4-O-alpha-D-idopyranosyl-alpha-D-mannopyranosyl)oxy]ethoxy}ethoxy)ethyl]pentanamide  ligand  91  45  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_5DP
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
 5DP  C1    C  CH1   0   0.030    2.9702  -3.0309  -1.7701
 5DP  C2    C  CH1   0  -0.052    3.9730  -2.0600  -2.4213
 5DP  C3    C  CH1   0   0.018    4.5837   0.7994   0.7810
 5DP  O1    O  O2    0  -0.491    3.8464  -2.3942   0.4136
 5DP  O14   O  O     0  -0.502   -2.8498  -2.1420  -0.1456
 5DP  C15   C  C     0   0.554   -3.1679  -0.9602  -0.1253
 5DP  C16   C  CH2   0  -0.575   -4.5978  -0.5131  -0.3434
 5DP  C17   C  CH2   0  -0.425   -5.6115  -1.3621   0.4128
 5DP  C18   C  CH2   0  -0.431   -7.0403  -0.9543   0.0781
 5DP  C19   C  CH2   0  -0.309   -8.0538  -1.7781   0.8601
 5DP  N2    N  NT    0  -0.525   -9.4221  -1.4089   0.5529
 5DP  C23   C  C     0   0.555  -10.1507  -1.9815  -0.4668
 5DP  O15   O  O     0  -0.437   -9.7347  -2.8524  -1.1924
 5DP  C22   C  CH2   0  -0.589  -11.5131  -1.3381  -0.4962
 5DP  C21   C  CH2   0  -0.589  -11.4800  -0.2957   0.6128
 5DP  C20   C  C     0   0.556  -10.1052  -0.4141   1.2178
 5DP  O16   O  O     0  -0.437   -9.6458   0.2312   2.1292
 5DP  N1    N  NH1   0  -0.625   -2.2858   0.0345   0.0724
 5DP  C14   C  CH2   0  -0.350   -0.8575  -0.1543   0.1609
 5DP  C13   C  CH2   0  -0.141   -0.1470   0.1479  -1.1426
 5DP  O13   O  O2    0  -0.487   -0.3318   1.5038  -1.4496
 5DP  C12   C  CH2   0  -0.167    0.4302   1.9678  -2.5371
 5DP  C11   C  CH2   0  -0.165    0.7377   3.4304  -2.3334
 5DP  O12   O  O2    0  -0.469    1.5238   3.5530  -1.1791
 5DP  C10   C  CH2   0  -0.169    1.8929   4.8674  -0.8626
 5DP  C9    C  CH2   0  -0.186    2.6643   4.8462   0.4332
 5DP  C6    C  CH1   0   0.242    4.4634   3.6102   1.3800
 5DP  C5    C  CH1   0  -0.029    5.7942   2.9941   0.9439
 5DP  O10   O  OH1   0  -0.669    6.5328   2.5728   2.0611
 5DP  C4    C  CH1   0   0.028    5.5103   1.7765   0.0684
 5DP  O9    O  OH1   0  -0.664    6.6830   1.0830  -0.2786
 5DP  C7    C  CH1   0  -0.012    3.3329   1.5085   1.3152
 5DP  C8    C  CH2   0  -0.179    2.5576   0.6106   2.2562
 5DP  O7    O  OH1   0  -0.664    1.3716   1.2681   2.6400
 5DP  O6    O  O2    0  -0.497    3.6811   2.6686   2.0522
 5DP  O8    O  O2    0  -0.541    4.1631  -0.1840  -0.1464
 5DP  C29   C  CH1   0   0.229    4.7445  -1.4631  -0.1023
 5DP  C30   C  CH1   0  -0.031    2.6629  -2.5811  -0.3504
 5DP  C31   C  CH2   0  -0.161    1.7681  -3.5479   0.3936
 5DP  O3    O  OH1   0  -0.665    3.4426  -4.3523  -1.7271
 5DP  O4    O  OH1   0  -0.680    3.3341  -0.8428  -2.7453
 5DP  C28   C  CH1   0  -0.013    5.1935  -1.8244  -1.5256
 5DP  O5    O  OH1   0  -0.663    5.9748  -2.9918  -1.5178
 5DP  H1    H  HCH1  0   0.221    2.0349  -2.9629  -2.3470
 5DP  H2    H  HCH1  0   0.252    4.3168  -2.4938  -3.3679
 5DP  H3    H  HCH1  0   0.239    5.1180   0.3252   1.6149
 5DP  HO2   H  HOH1  0   0.456    0.6802  -3.5052   1.9970
 5DP  H16   H  HCH2  0   0.249   -4.7222   0.5401  -0.0803
 5DP  H16A  H  HCH2  0   0.265   -4.7925  -0.5849  -1.4191
 5DP  H17   H  HCH2  0   0.233   -5.4644  -2.4162   0.1683
 5DP  H17A  H  HCH2  0   0.232   -5.4444  -1.2620   1.4895
 5DP  H18   H  HCH2  0   0.234   -7.1857   0.1061   0.3008
 5DP  H18A  H  HCH2  0   0.234   -7.2145  -1.0813  -0.9940
 5DP  H19   H  HCH2  0   0.263   -7.9376  -2.8395   0.6415
 5DP  H19A  H  HCH2  0   0.263   -7.9065  -1.6507   1.9328
 5DP  H22   H  HCH2  0   0.300  -11.6876  -0.9098  -1.4833
 5DP  H22A  H  HCH2  0   0.301  -12.2732  -2.1041  -0.3402
 5DP  H21   H  HCH2  0   0.300  -11.6247   0.7214   0.2480
 5DP  H21A  H  HCH2  0   0.301  -12.2284  -0.4683   1.3867
 5DP  HN1   H  HNH1  0   0.398   -2.6234   0.9824   0.0397
 5DP  H14   H  HCH2  0   0.251   -0.4578   0.4928   0.9443
 5DP  H14A  H  HCH2  0   0.257   -0.6454  -1.1806   0.4574
 5DP  H13   H  HCH2  0   0.189    0.9221  -0.0722  -1.0180
 5DP  H13A  H  HCH2  0   0.206   -0.5209  -0.5066  -1.9425
 5DP  H12   H  HCH2  0   0.199    1.3737   1.4117  -2.6207
 5DP  H12A  H  HCH2  0   0.214   -0.1035   1.8369  -3.4872
 5DP  H11   H  HCH2  0   0.205    1.2617   3.8051  -3.2238
 5DP  H11A  H  HCH2  0   0.204   -0.1930   4.0099  -2.2448
 5DP  H10   H  HCH2  0   0.204    2.5009   5.3159  -1.6619
 5DP  H10A  H  HCH2  0   0.206    1.0140   5.5141  -0.7312
 5DP  H9    H  HCH2  0   0.223    2.8930   5.8756   0.7354
 5DP  H9A   H  HCH2  0   0.223    2.0449   4.3996   1.2173
 5DP  H6    H  HCH1  0   0.234    4.6339   4.4090   2.1167
 5DP  H5    H  HCH1  0   0.232    6.3482   3.7384   0.3546
 5DP  HO10  H  HOH1  0   0.454    6.7942   3.3483   2.5675
 5DP  H4    H  HCH1  0   0.232    4.9844   2.1287  -0.8280
 5DP  HO9   H  HOH1  0   0.456    7.0978   1.5319  -1.0212
 5DP  H7    H  HCH1  0   0.245    2.6945   1.7764   0.4621
 5DP  H8    H  HCH2  0   0.226    2.3437  -0.3381   1.7555
 5DP  H8A   H  HCH2  0   0.200    3.1877   0.3789   3.1267
 5DP  HO7   H  HOH1  0   0.455    0.8736   0.6730   3.2073
 5DP  H29   H  HCH1  0   0.252    5.6058  -1.4712   0.5741
 5DP  H30   H  HCH1  0   0.226    2.1109  -1.6354  -0.4235
 5DP  H31   H  HCH2  0   0.212    2.3229  -4.4600   0.6429
 5DP  H31A  H  HCH2  0   0.204    0.9504  -3.8402  -0.2777
 5DP  HO3   H  HOH1  0   0.451    3.7335  -4.6075  -2.6081
 5DP  HO4   H  HOH1  0   0.445    3.3880  -0.2554  -1.9818
 5DP  H28   H  HCH1  0   0.238    5.7599  -0.9726  -1.9230
 5DP  HO5   H  HOH1  0   0.455    6.8348  -2.7734  -1.1459
 5DP  O2    O  OH1   0  -0.661    1.2791  -2.9027   1.5472
 5DP  O11   O  O2    0  -0.502    3.8545   4.1083   0.2341

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
 5DP  C1   C2    single  1.540  0.020  1.540
 5DP  C1   C30   single  1.521  0.020  1.521
 5DP  C1   O3    single  1.404  0.020  1.404
 5DP  C2   O4    single  1.412  0.020  1.412
 5DP  C2   C28   single  1.532  0.020  1.532
 5DP  C3   C4    single  1.523  0.020  1.523
 5DP  C3   C7    single  1.534  0.020  1.534
 5DP  C3   O8    single  1.416  0.020  1.416
 5DP  O1   C29   single  1.393  0.020  1.393
 5DP  O1   C30   single  1.421  0.020  1.421
 5DP  O2   C31   single  1.409  0.020  1.409
 5DP  O14  C15   double  1.224  0.020  1.224
 5DP  C15  C16   single  1.514  0.020  1.514
 5DP  C15  N1    single  1.344  0.020  1.344
 5DP  C16  C17   single  1.523  0.020  1.523
 5DP  C17  C18   single  1.523  0.020  1.523
 5DP  C18  C19   single  1.522  0.020  1.522
 5DP  C19  N2    single  1.450  0.020  1.450
 5DP  N2   C23   single  1.378  0.020  1.378
 5DP  N2   C20   single  1.378  0.020  1.378
 5DP  C23  O15   double  1.207  0.020  1.207
 5DP  C23  C22   single  1.507  0.020  1.507
 5DP  C22  C21   single  1.522  0.020  1.522
 5DP  C21  C20   single  1.507  0.020  1.507
 5DP  C20  O16   double  1.207  0.020  1.207
 5DP  N1   C14   single  1.443  0.020  1.443
 5DP  C14  C13   single  1.515  0.020  1.515
 5DP  C13  O13   single  1.402  0.020  1.402
 5DP  O13  C12   single  1.407  0.020  1.407
 5DP  C12  C11   single  1.508  0.020  1.508
 5DP  C11  O12   single  1.402  0.020  1.402
 5DP  O12  C10   single  1.402  0.020  1.402
 5DP  C10  C9    single  1.508  0.020  1.508
 5DP  C9   O11   single  1.415  0.020  1.415
 5DP  O11  C6    single  1.390  0.020  1.390
 5DP  C6   C5    single  1.530  0.020  1.530
 5DP  C6   O6    single  1.397  0.020  1.397
 5DP  C5   O10   single  1.404  0.020  1.404
 5DP  C5   C4    single  1.526  0.020  1.526
 5DP  C4   O9    single  1.406  0.020  1.406
 5DP  C7   C8    single  1.514  0.020  1.514
 5DP  C7   O6    single  1.418  0.020  1.418
 5DP  C8   O7    single  1.409  0.020  1.409
 5DP  O8   C29   single  1.406  0.020  1.406
 5DP  C29  C28   single  1.536  0.020  1.536
 5DP  C30  C31   single  1.513  0.020  1.513
 5DP  C28  O5    single  1.405  0.020  1.405
 5DP  C1   H1    single  0.970  0.020  1.090
 5DP  C2   H2    single  0.970  0.020  1.090
 5DP  C3   H3    single  0.970  0.020  1.090
 5DP  O2   HO2   single  0.850  0.020  0.980
 5DP  C16  H16   single  0.970  0.020  1.090
 5DP  C16  H16A  single  0.970  0.020  1.090
 5DP  C17  H17   single  0.970  0.020  1.090
 5DP  C17  H17A  single  0.970  0.020  1.090
 5DP  C18  H18   single  0.970  0.020  1.090
 5DP  C18  H18A  single  0.970  0.020  1.090
 5DP  C19  H19   single  0.970  0.020  1.090
 5DP  C19  H19A  single  0.970  0.020  1.090
 5DP  C22  H22   single  0.970  0.020  1.090
 5DP  C22  H22A  single  0.970  0.020  1.090
 5DP  C21  H21   single  0.970  0.020  1.090
 5DP  C21  H21A  single  0.970  0.020  1.090
 5DP  N1   HN1   single  0.860  0.020  1.020
 5DP  C14  H14   single  0.970  0.020  1.090
 5DP  C14  H14A  single  0.970  0.020  1.090
 5DP  C13  H13   single  0.970  0.020  1.090
 5DP  C13  H13A  single  0.970  0.020  1.090
 5DP  C12  H12   single  0.970  0.020  1.090
 5DP  C12  H12A  single  0.970  0.020  1.090
 5DP  C11  H11   single  0.970  0.020  1.090
 5DP  C11  H11A  single  0.970  0.020  1.090
 5DP  C10  H10   single  0.970  0.020  1.090
 5DP  C10  H10A  single  0.970  0.020  1.090
 5DP  C9   H9    single  0.970  0.020  1.090
 5DP  C9   H9A   single  0.970  0.020  1.090
 5DP  C6   H6    single  0.970  0.020  1.090
 5DP  C5   H5    single  0.970  0.020  1.090
 5DP  O10  HO10  single  0.850  0.020  0.980
 5DP  C4   H4    single  0.970  0.020  1.090
 5DP  O9   HO9   single  0.850  0.020  0.980
 5DP  C7   H7    single  0.970  0.020  1.090
 5DP  C8   H8    single  0.970  0.020  1.090
 5DP  C8   H8A   single  0.970  0.020  1.090
 5DP  O7   HO7   single  0.850  0.020  0.980
 5DP  C29  H29   single  0.970  0.020  1.090
 5DP  C30  H30   single  0.970  0.020  1.090
 5DP  C31  H31   single  0.970  0.020  1.090
 5DP  C31  H31A  single  0.970  0.020  1.090
 5DP  O3   HO3   single  0.850  0.020  0.980
 5DP  O4   HO4   single  0.850  0.020  0.980
 5DP  C28  H28   single  0.970  0.020  1.090
 5DP  O5   HO5   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
 5DP  H1    C1   O3   111.10  3.000
 5DP  H1    C1   C30  107.42  3.000
 5DP  O3    C1   C30  108.53  3.000
 5DP  H1    C1   C2   107.01  3.000
 5DP  O3    C1   C2   112.78  3.000
 5DP  C30   C1   C2   109.87  3.000
 5DP  H2    C2   C28  108.40  3.000
 5DP  H2    C2   O4   106.55  3.000
 5DP  C28   C2   O4   111.22  3.000
 5DP  H2    C2   C1   108.65  3.000
 5DP  C28   C2   C1   111.61  3.000
 5DP  O4    C2   C1   110.23  3.000
 5DP  H3    C3   O8   110.00  3.000
 5DP  H3    C3   C7   109.39  3.000
 5DP  O8    C3   C7   107.88  3.000
 5DP  H3    C3   C4   109.65  3.000
 5DP  O8    C3   C4   108.65  3.000
 5DP  C7    C3   C4   111.25  3.000
 5DP  C30   O1   C29  115.20  3.000
 5DP  N1    C15  C16  114.99  3.000
 5DP  N1    C15  O14  123.12  3.000
 5DP  C16   C15  O14  121.89  3.000
 5DP  H16A  C16  H16  106.22  3.000
 5DP  H16A  C16  C17  109.43  3.000
 5DP  H16   C16  C17  109.99  3.000
 5DP  H16A  C16  C15  106.86  3.000
 5DP  H16   C16  C15  110.95  3.000
 5DP  C17   C16  C15  113.10  3.000
 5DP  H17A  C17  H17  106.75  3.000
 5DP  H17A  C17  C18  109.57  3.000
 5DP  H17   C17  C18  109.61  3.000
 5DP  H17A  C17  C16  109.62  3.000
 5DP  H17   C17  C16  109.71  3.000
 5DP  C18   C17  C16  111.46  3.000
 5DP  H18A  C18  H18  106.93  3.000
 5DP  H18A  C18  C19  109.56  3.000
 5DP  H18   C18  C19  109.37  3.000
 5DP  H18A  C18  C17  109.50  3.000
 5DP  H18   C18  C17  109.86  3.000
 5DP  C19   C18  C17  111.51  3.000
 5DP  H19A  C19  H19  107.27  3.000
 5DP  H19A  C19  N2   107.83  3.000
 5DP  H19   C19  N2   107.82  3.000
 5DP  H19A  C19  C18  110.63  3.000
 5DP  H19   C19  C18  110.67  3.000
 5DP  N2    C19  C18  112.43  3.000
 5DP  C20   N2   C23  113.27  3.000
 5DP  C20   N2   C19  123.32  3.000
 5DP  C23   N2   C19  123.36  3.000
 5DP  C22   C23  O15  127.42  3.000
 5DP  C22   C23  N2   108.36  3.000
 5DP  O15   C23  N2   124.21  3.000
 5DP  H22A  C22  H22  107.10  3.000
 5DP  H22A  C22  C21  113.08  3.000
 5DP  H22   C22  C21  113.21  3.000
 5DP  H22A  C22  C23  109.11  3.000
 5DP  H22   C22  C23  109.27  3.000
 5DP  C21   C22  C23  104.98  3.000
 5DP  H21A  C21  H21  107.10  3.000
 5DP  H21A  C21  C20  109.20  3.000
 5DP  H21   C21  C20  109.20  3.000
 5DP  H21A  C21  C22  113.19  3.000
 5DP  H21   C21  C22  113.09  3.000
 5DP  C20   C21  C22  104.98  3.000
 5DP  O16   C20  C21  127.46  3.000
 5DP  O16   C20  N2   124.16  3.000
 5DP  C21   C20  N2   108.38  3.000
 5DP  HN1   N1   C14  117.19  3.000
 5DP  HN1   N1   C15  118.16  3.000
 5DP  C14   N1   C15  124.17  3.000
 5DP  H14A  C14  H14  106.97  3.000
 5DP  H14A  C14  C13  109.32  3.000
 5DP  H14   C14  C13  109.12  3.000
 5DP  H14A  C14  N1   109.43  3.000
 5DP  H14   C14  N1   109.19  3.000
 5DP  C13   C14  N1   112.65  3.000
 5DP  H13A  C13  H13  107.11  3.000
 5DP  H13A  C13  O13  111.81  3.000
 5DP  H13   C13  O13  110.29  3.000
 5DP  H13A  C13  C14  110.36  3.000
 5DP  H13   C13  C14  108.59  3.000
 5DP  O13   C13  C14  108.63  3.000
 5DP  C12   O13  C13  114.63  3.000
 5DP  H12A  C12  H12  106.95  3.000
 5DP  H12A  C12  C11  109.37  3.000
 5DP  H12   C12  C11  109.03  3.000
 5DP  H12A  C12  O13  111.50  3.000
 5DP  H12   C12  O13  110.92  3.000
 5DP  C11   C12  O13  109.02  3.000
 5DP  H11A  C11  H11  106.80  3.000
 5DP  H11A  C11  O12  111.22  3.000
 5DP  H11   C11  O12  111.71  3.000
 5DP  H11A  C11  C12  110.44  3.000
 5DP  H11   C11  C12  108.57  3.000
 5DP  O12   C11  C12  108.08  3.000
 5DP  C10   O12  C11  114.56  3.000
 5DP  H10A  C10  H10  106.80  3.000
 5DP  H10A  C10  C9   108.33  3.000
 5DP  H10   C10  C9   110.33  3.000
 5DP  H10A  C10  O12  111.60  3.000
 5DP  H10   C10  O12  111.34  3.000
 5DP  C9    C10  O12  108.39  3.000
 5DP  H9A   C9   H9   107.67  3.000
 5DP  H9A   C9   O11  111.35  3.000
 5DP  H9    C9   O11  110.66  3.000
 5DP  H9A   C9   C10  109.38  3.000
 5DP  H9    C9   C10  109.28  3.000
 5DP  O11   C9   C10  108.47  3.000
 5DP  H6    C6   O6   104.72  3.000
 5DP  H6    C6   C5   110.40  3.000
 5DP  O6    C6   C5   110.67  3.000
 5DP  H6    C6   O11  111.09  3.000
 5DP  O6    C6   O11  113.14  3.000
 5DP  C5    C6   O11  106.88  3.000
 5DP  H5    C5   C4   109.05  3.000
 5DP  H5    C5   O10  111.39  3.000
 5DP  C4    C5   O10  108.35  3.000
 5DP  H5    C5   C6   108.58  3.000
 5DP  C4    C5   C6   108.84  3.000
 5DP  O10   C5   C6   110.59  3.000
 5DP  HO10  O10  C5   108.65  3.000
 5DP  H4    C4   O9   110.89  3.000
 5DP  H4    C4   C5   107.55  3.000
 5DP  O9    C4   C5   112.33  3.000
 5DP  H4    C4   C3   107.25  3.000
 5DP  O9    C4   C3   107.85  3.000
 5DP  C5    C4   C3   110.88  3.000
 5DP  HO9   O9   C4   108.67  3.000
 5DP  H7    C7   O6   110.30  3.000
 5DP  H7    C7   C8   109.24  3.000
 5DP  O6    C7   C8   106.73  3.000
 5DP  H7    C7   C3   108.43  3.000
 5DP  O6    C7   C3   111.04  3.000
 5DP  C8    C7   C3   111.09  3.000
 5DP  H8A   C8   H8   106.96  3.000
 5DP  H8A   C8   O7   111.41  3.000
 5DP  H8    C8   O7   111.39  3.000
 5DP  H8A   C8   C7   108.88  3.000
 5DP  H8    C8   C7   109.27  3.000
 5DP  O7    C8   C7   108.87  3.000
 5DP  HO7   O7   C8   107.93  3.000
 5DP  C7    O6   C6   116.04  3.000
 5DP  C29   O8   C3   119.25  3.000
 5DP  H29   C29  C28  109.92  3.000
 5DP  H29   C29  O8   110.58  3.000
 5DP  C28   C29  O8   107.82  3.000
 5DP  H29   C29  O1   105.86  3.000
 5DP  C28   C29  O1   112.00  3.000
 5DP  O8    C29  O1   110.69  3.000
 5DP  H30   C30  C31  106.61  3.000
 5DP  H30   C30  O1   109.96  3.000
 5DP  C31   C30  O1   108.20  3.000
 5DP  H30   C30  C1   107.12  3.000
 5DP  C31   C30  C1   112.93  3.000
 5DP  O1    C30  C1   111.87  3.000
 5DP  H31A  C31  H31  107.13  3.000
 5DP  H31A  C31  C30  108.06  3.000
 5DP  H31   C31  C30  110.13  3.000
 5DP  H31A  C31  O2   111.35  3.000
 5DP  H31   C31  O2   111.74  3.000
 5DP  C30   C31  O2   108.37  3.000
 5DP  HO3   O3   C1   108.87  3.000
 5DP  HO4   O4   C2   108.54  3.000
 5DP  H28   C28  O5   111.10  3.000
 5DP  H28   C28  C29  107.69  3.000
 5DP  O5    C28  C29  110.67  3.000
 5DP  H28   C28  C2   108.59  3.000
 5DP  O5    C28  C2   108.58  3.000
 5DP  C29   C28  C2   110.19  3.000
 5DP  HO5   O5   C28  108.10  3.000
 5DP  HO2   O2   C31  108.19  3.000
 5DP  C6    O11  C9   116.08  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
 5DP  CONST_01  C20  N2   C23  C22     0.00   0.0  0
 5DP  CONST_02  C22  C23  N2   C19   180.00   0.0  0
 5DP  CONST_03  C20  N2   C23  O15   180.00   0.0  0
 5DP  CONST_04  O15  C23  N2   C19     0.00   0.0  0
 5DP  CONST_05  C14  N1   C15  O14     0.00   0.0  0
 5DP  CONST_06  C14  N1   C15  C16   180.00   0.0  0
 5DP  CONST_07  HN1  N1   C15  O14   180.00   0.0  0
 5DP  Var_01    C21  C22  C23  N2      1.25  30.0  1
 5DP  Var_02    C22  C21  C20  N2     -0.41  30.0  1
 5DP  Var_03    C21  C20  N2   C23     1.29  30.0  1
 5DP  Var_04    C20  C21  C22  C23    -0.49  30.0  1
 5DP  Var_05    C23  N2   C19  C18    89.03  30.0  3
 5DP  Var_06    N2   C19  C18  C17  -179.80  30.0  3
 5DP  Var_07    H9   C9   O11  C6     80.60  30.0  2
 5DP  Var_08    C17  C16  C15  O14    43.74  30.0  3
 5DP  Var_09    C18  C17  C16  C15  -175.32  30.0  3
 5DP  Var_10    C13  C14  N1   C15    98.47  30.0  3
 5DP  Var_11    C19  C18  C17  C16  -178.54  30.0  3
 5DP  Var_12    O13  C13  C14  N1     63.27  30.0  3
 5DP  Var_13    C11  C12  O13  C13  -150.12  30.0  3
 5DP  Var_14    O12  C11  C12  O13    63.21  30.0  3
 5DP  Var_15    C9   C10  O12  C11   176.95  30.0  3
 5DP  Var_16    O11  C9   C10  O12    63.66  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
 5DP  chir_01  C1   C2   C30  O3   positiv
 5DP  chir_02  C2   O4   C28  C1   negativ
 5DP  chir_03  C3   O8   C4   C7   negativ
 5DP  chir_04  C6   O6   O11  C5   positiv
 5DP  chir_05  C5   O10  C6   C4   positiv
 5DP  chir_06  C4   O9   C5   C3   positiv
 5DP  chir_07  C7   O6   C3   C8   negativ
 5DP  chir_08  C29  O1   O8   C28  positiv
 5DP  chir_09  C30  O1   C31  C1   positiv
 5DP  chir_10  C28  O5   C29  C2   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
 5DP  plan-1  O14  0.020
 5DP  plan-1  C15  0.020
 5DP  plan-1  C16  0.020
 5DP  plan-1  N1   0.020
 5DP  plan-1  C14  0.020
 5DP  plan-1  HN1  0.020
 5DP  plan-2  N2   0.020
 5DP  plan-2  C21  0.020
 5DP  plan-2  C20  0.020
 5DP  plan-2  O16  0.020
 5DP  plan-3  C19  0.020
 5DP  plan-3  N2   0.020
 5DP  plan-3  C23  0.020
 5DP  plan-3  O15  0.020
 5DP  plan-3  C22  0.020
 5DP  plan-3  C20  0.020

