# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:06:48 2022
#   Inital geometry file: a 196 line input string
#   Ligand name: (4S,5R)-N,N-bis{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1OC(=N[C@@H]1C(=O)N(CCCNC(=O)c2cccc(O)c2O)CCCNC(=O)c3cccc(O)c3O)c4cccc(O)c4O
#
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
 1OD  1OD  (4S,5R)-N,N-bis{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide  ligand  79  45  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1OD
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
 1OD  O34  O  O     0  -0.546  -3.9094   2.6367   0.5391
 1OD  C33  C  C     0   0.636  -4.4529   1.5302   0.6972
 1OD  C35  C  CR6   0  -0.173  -5.4745   1.0541  -0.2692
 1OD  C40  C  CR16  0  -0.330  -6.1990  -0.1350  -0.1066
 1OD  C39  C  CR16  0  -0.259  -7.1302  -0.5210  -1.0453
 1OD  C38  C  CR16  0  -0.344  -7.3652   0.2689  -2.1697
 1OD  C37  C  CR6   0   0.307  -6.6707   1.4479  -2.3492
 1OD  O41  O  OH1   0  -0.634  -6.9102   2.2031  -3.4393
 1OD  C36  C  CR6   0   0.252  -5.7210   1.8527  -1.3936
 1OD  O42  O  OH1   0  -0.649  -5.0940   3.0086  -1.6333
 1OD  N32  N  NH1   0  -0.655  -4.1430   0.7505   1.7317
 1OD  C31  C  CH2   0  -0.290  -3.1574   1.1025   2.7316
 1OD  C30  C  CH2   0  -0.448  -1.7331   0.7488   2.3195
 1OD  C29  C  CH2   0  -0.315  -0.7668   0.9993   3.4726
 1OD  N14  N  NT    0  -0.467   0.6263   0.7543   3.1263
 1OD  C12  C  C     0   0.606   1.3463   1.7763   2.6272
 1OD  O13  O  O     0  -0.488   0.8852   2.8980   2.4689
 1OD  C10  C  CR15  0  -0.317   2.8048   1.5405   2.2284
 1OD  C9   C  CR15  0   0.003   3.7348   2.6537   2.7636
 1OD  C43  C  CH3   0  -0.680   5.0477   2.1293   3.2967
 1OD  O8   O  O     0  -0.463   3.9752   3.4630   1.5888
 1OD  N11  N  N     0  -0.549   2.8859   1.6920   0.7859
 1OD  C7   C  CR5   0   0.648   3.4989   2.7888   0.5500
 1OD  C1   C  CR6   0  -0.155   3.6996   3.3265  -0.7866
 1OD  C6   C  CR6   0   0.252   3.1470   2.6296  -1.8691
 1OD  O44  O  OH1   0  -0.645   2.4595   1.4897  -1.7492
 1OD  C5   C  CR6   0   0.305   3.3098   3.1358  -3.1692
 1OD  O45  O  OH1   0  -0.634   2.7866   2.4905  -4.2307
 1OD  C4   C  CR16  0  -0.340   4.0110   4.3109  -3.3643
 1OD  C3   C  CR16  0  -0.263   4.5589   5.0000  -2.2831
 1OD  C2   C  CR16  0  -0.312   4.4071   4.5155  -1.0020
 1OD  C15  C  CH2   0  -0.340   1.1127  -0.6169   3.2160
 1OD  C16  C  CH2   0  -0.459   1.1922  -1.3433   1.8780
 1OD  C17  C  CH2   0  -0.289   1.7356  -2.7550   2.0699
 1OD  N18  N  NH1   0  -0.656   1.9000  -3.4719   0.8233
 1OD  C19  C  C     0   0.637   0.9019  -4.1038   0.2074
 1OD  O20  O  O     0  -0.546  -0.2408  -4.1258   0.6956
 1OD  C21  C  CR6   0  -0.172   1.1784  -4.7916  -1.0785
 1OD  C26  C  CR6   0   0.252   0.0951  -5.3859  -1.7387
 1OD  O27  O  OH1   0  -0.649  -1.1561  -5.3773  -1.2682
 1OD  C25  C  CR6   0   0.308   0.2930  -6.0374  -2.9697
 1OD  O28  O  OH1   0  -0.634  -0.7432  -6.6070  -3.6162
 1OD  C24  C  CR16  0  -0.344   1.5578  -6.0979  -3.5181
 1OD  C23  C  CR16  0  -0.259   2.6396  -5.5185  -2.8564
 1OD  C22  C  CR16  0  -0.329   2.4547  -4.8751  -1.6525
 1OD  H1   H  HCR6  0   0.250  -6.0531  -0.7702   0.7568
 1OD  H2   H  HCR6  0   0.262  -7.6843  -1.4398  -0.9128
 1OD  H3   H  HCR6  0   0.272  -8.0946  -0.0343  -2.9105
 1OD  H4   H  HOH1  0   0.474  -6.3527   2.9910  -3.4293
 1OD  H5   H  HOH1  0   0.483  -4.4892   3.1566  -0.8560
 1OD  H6   H  HNH1  0   0.417  -4.5372  -0.1724   1.7932
 1OD  H7   H  HCH2  0   0.254  -3.2360   2.1669   2.9540
 1OD  H8   H  HCH2  0   0.258  -3.4282   0.5663   3.6421
 1OD  H9   H  HCH2  0   0.237  -1.6972  -0.3011   2.0191
 1OD  H10  H  HCH2  0   0.244  -1.4382   1.3446   1.4533
 1OD  H11  H  HCH2  0   0.259  -0.8646   2.0264   3.8222
 1OD  H12  H  HCH2  0   0.255  -1.0199   0.3541   4.3163
 1OD  H13  H  HCR5  0   0.286   3.1793   0.5595   2.5199
 1OD  H14  H  HCR5  0   0.272   3.2482   3.2935   3.4995
 1OD  H15  H  HCH3  0   0.239   5.5479   1.4852   2.5716
 1OD  H16  H  HCH3  0   0.255   5.7197   2.9460   3.5598
 1OD  H17  H  HCH3  0   0.247   4.8641   1.5452   4.1989
 1OD  H18  H  HOH1  0   0.479   2.4239   1.2456  -0.7857
 1OD  H19  H  HOH1  0   0.474   2.3459   1.6807  -3.9458
 1OD  H20  H  HCR6  0   0.272   4.1308   4.6910  -4.3713
 1OD  H21  H  HCR6  0   0.260   5.1041   5.9174  -2.4568
 1OD  H22  H  HCR6  0   0.262   4.8329   5.0514  -0.1651
 1OD  H23  H  HCH2  0   0.264   2.0813  -0.6389   3.7200
 1OD  H24  H  HCH2  0   0.275   0.4309  -1.1515   3.8778
 1OD  H25  H  HCH2  0   0.250   0.2016  -1.3903   1.4217
 1OD  H26  H  HCH2  0   0.249   1.8378  -0.7995   1.1840
 1OD  H27  H  HCH2  0   0.261   2.7162  -2.7158   2.5455
 1OD  H28  H  HCH2  0   0.254   1.0835  -3.3267   2.7310
 1OD  H29  H  HNH1  0   0.419   2.8005  -3.4101   0.3805
 1OD  H30  H  HOH1  0   0.483  -1.1162  -4.9033  -0.3936
 1OD  H31  H  HOH1  0   0.474  -1.5545  -6.4986  -3.1048
 1OD  H32  H  HCR6  0   0.272   1.7019  -6.6052  -4.4640
 1OD  H33  H  HCR6  0   0.262   3.6275  -5.5814  -3.2910
 1OD  H34  H  HCR6  0   0.250   3.3188  -4.4467  -1.1626

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
 1OD  C39  C38  aromatic  1.394  0.020  1.394
 1OD  C39  C40  aromatic  1.377  0.020  1.377
 1OD  C38  C37  aromatic  1.380  0.020  1.380
 1OD  C40  C35  aromatic  1.402  0.020  1.402
 1OD  C37  O41  single    1.348  0.020  1.348
 1OD  C37  C36  aromatic  1.407  0.020  1.407
 1OD  C35  C36  aromatic  1.401  0.020  1.401
 1OD  C35  C33  single    1.485  0.020  1.485
 1OD  C36  O42  single    1.337  0.020  1.337
 1OD  O45  C5   single    1.348  0.020  1.348
 1OD  C4   C5   aromatic  1.382  0.020  1.382
 1OD  C4   C3   aromatic  1.394  0.020  1.394
 1OD  O34  C33  double    1.243  0.020  1.243
 1OD  C5   C6   aromatic  1.405  0.020  1.405
 1OD  C33  N32  single    1.332  0.020  1.332
 1OD  C3   C2   aromatic  1.378  0.020  1.378
 1OD  N32  C31  single    1.447  0.020  1.447
 1OD  O28  C25  single    1.348  0.020  1.348
 1OD  C6   O44  single    1.337  0.020  1.337
 1OD  C6   C1   aromatic  1.401  0.020  1.401
 1OD  C2   C1   aromatic  1.400  0.020  1.400
 1OD  C1   C7   single    1.455  0.020  1.455
 1OD  C31  C30  single    1.524  0.020  1.524
 1OD  C25  C24  aromatic  1.380  0.020  1.380
 1OD  C25  C26  aromatic  1.407  0.020  1.407
 1OD  O27  C26  single    1.337  0.020  1.337
 1OD  C24  C23  aromatic  1.394  0.020  1.394
 1OD  C26  C21  aromatic  1.401  0.020  1.401
 1OD  C7   N11  double    1.278  0.020  1.278
 1OD  C7   O8   single    1.327  0.020  1.327
 1OD  C30  C29  single    1.525  0.020  1.525
 1OD  C23  C22  aromatic  1.377  0.020  1.377
 1OD  C29  N14  single    1.456  0.020  1.456
 1OD  C21  C22  aromatic  1.402  0.020  1.402
 1OD  C21  C19  single    1.484  0.020  1.484
 1OD  N11  C10  single    1.453  0.020  1.453
 1OD  O8   C9   single    1.447  0.020  1.447
 1OD  N18  C19  single    1.332  0.020  1.332
 1OD  N18  C17  single    1.447  0.020  1.447
 1OD  C19  O20  double    1.243  0.020  1.243
 1OD  N14  C12  single    1.346  0.020  1.346
 1OD  N14  C15  single    1.458  0.020  1.458
 1OD  C10  C9   single    1.546  0.020  1.546
 1OD  C10  C12  single    1.530  0.020  1.530
 1OD  C9   C43  single    1.511  0.020  1.511
 1OD  C17  C16  single    1.525  0.020  1.525
 1OD  C12  O13  double    1.223  0.020  1.223
 1OD  C15  C16  single    1.525  0.020  1.525
 1OD  C40  H1   single    0.930  0.020  1.080
 1OD  C39  H2   single    0.930  0.020  1.080
 1OD  C38  H3   single    0.930  0.020  1.080
 1OD  O41  H4   single    0.850  0.020  0.980
 1OD  O42  H5   single    0.850  0.020  0.980
 1OD  N32  H6   single    0.860  0.020  1.020
 1OD  C31  H7   single    0.970  0.020  1.090
 1OD  C31  H8   single    0.970  0.020  1.090
 1OD  C30  H9   single    0.970  0.020  1.090
 1OD  C30  H10  single    0.970  0.020  1.090
 1OD  C29  H11  single    0.970  0.020  1.090
 1OD  C29  H12  single    0.970  0.020  1.090
 1OD  C10  H13  single    0.970  0.020  1.090
 1OD  C9   H14  single    0.970  0.020  1.090
 1OD  C43  H15  single    0.970  0.020  1.090
 1OD  C43  H16  single    0.970  0.020  1.090
 1OD  C43  H17  single    0.970  0.020  1.090
 1OD  O44  H18  single    0.850  0.020  0.980
 1OD  O45  H19  single    0.850  0.020  0.980
 1OD  C4   H20  single    0.930  0.020  1.080
 1OD  C3   H21  single    0.930  0.020  1.080
 1OD  C2   H22  single    0.930  0.020  1.080
 1OD  C15  H23  single    0.970  0.020  1.090
 1OD  C15  H24  single    0.970  0.020  1.090
 1OD  C16  H25  single    0.970  0.020  1.090
 1OD  C16  H26  single    0.970  0.020  1.090
 1OD  C17  H27  single    0.970  0.020  1.090
 1OD  C17  H28  single    0.970  0.020  1.090
 1OD  N18  H29  single    0.860  0.020  1.020
 1OD  O27  H30  single    0.850  0.020  0.980
 1OD  O28  H31  single    0.850  0.020  0.980
 1OD  C24  H32  single    0.930  0.020  1.080
 1OD  C23  H33  single    0.930  0.020  1.080
 1OD  C22  H34  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
 1OD  N32  C33  C35  118.55  3.000
 1OD  N32  C33  O34  121.21  3.000
 1OD  C35  C33  O34  120.23  3.000
 1OD  C36  C35  C40  119.05  3.000
 1OD  C36  C35  C33  117.43  3.000
 1OD  C40  C35  C33  123.51  3.000
 1OD  H1   C40  C39  118.07  3.000
 1OD  H1   C40  C35  121.40  3.000
 1OD  C39  C40  C35  120.54  3.000
 1OD  H2   C39  C38  119.61  3.000
 1OD  H2   C39  C40  120.07  3.000
 1OD  C38  C39  C40  120.32  3.000
 1OD  H3   C38  C37  119.29  3.000
 1OD  H3   C38  C39  120.44  3.000
 1OD  C37  C38  C39  120.27  3.000
 1OD  C36  C37  O41  120.54  3.000
 1OD  C36  C37  C38  119.82  3.000
 1OD  O41  C37  C38  119.64  3.000
 1OD  H4   O41  C37  110.27  3.000
 1OD  O42  C36  C37  116.35  3.000
 1OD  O42  C36  C35  123.66  3.000
 1OD  C37  C36  C35  119.99  3.000
 1OD  H5   O42  C36  105.88  3.000
 1OD  H6   N32  C31  116.61  3.000
 1OD  H6   N32  C33  119.58  3.000
 1OD  C31  N32  C33  123.54  3.000
 1OD  H8   C31  H7   106.97  3.000
 1OD  H8   C31  C30  110.09  3.000
 1OD  H7   C31  C30  110.43  3.000
 1OD  H8   C31  N32  106.74  3.000
 1OD  H7   C31  N32  109.23  3.000
 1OD  C30  C31  N32  113.14  3.000
 1OD  H10  C30  H9   107.30  3.000
 1OD  H10  C30  C29  109.82  3.000
 1OD  H9   C30  C29  110.17  3.000
 1OD  H10  C30  C31  109.89  3.000
 1OD  H9   C30  C31  109.15  3.000
 1OD  C29  C30  C31  110.45  3.000
 1OD  H12  C29  H11  106.76  3.000
 1OD  H12  C29  N14  107.83  3.000
 1OD  H11  C29  N14  108.71  3.000
 1OD  H12  C29  C30  109.90  3.000
 1OD  H11  C29  C30  109.92  3.000
 1OD  N14  C29  C30  113.50  3.000
 1OD  C15  N14  C12  123.96  3.000
 1OD  C15  N14  C29  117.57  3.000
 1OD  C12  N14  C29  118.17  3.000
 1OD  C10  C12  O13  117.84  3.000
 1OD  O13  C12  N14  122.86  3.000
 1OD  C10  C12  N14  119.30  3.000
 1OD  H13  C10  N11  109.89  3.000
 1OD  H13  C10  C9   110.42  3.000
 1OD  N11  C10  C9   103.59  3.000
 1OD  H13  C10  C12  113.37  3.000
 1OD  C9   C10  C12  111.85  3.000
 1OD  N11  C10  C12  107.21  3.000
 1OD  H14  C9   O8   107.11  3.000
 1OD  H14  C9   C43  110.70  3.000
 1OD  O8   C9   C43  109.65  3.000
 1OD  H14  C9   C10  112.82  3.000
 1OD  C43  C9   C10  113.26  3.000
 1OD  O8   C9   C10  102.80  3.000
 1OD  H17  C43  H16  107.79  3.000
 1OD  H17  C43  H15  108.10  3.000
 1OD  H16  C43  H15  108.67  3.000
 1OD  H17  C43  C9   109.36  3.000
 1OD  H16  C43  C9   111.15  3.000
 1OD  H15  C43  C9   111.64  3.000
 1OD  C7   O8   C9   106.97  3.000
 1OD  C7   N11  C10  107.43  3.000
 1OD  C1   C7   N11  123.56  3.000
 1OD  N11  C7   O8   117.62  3.000
 1OD  C1   C7   O8   118.82  3.000
 1OD  C2   C1   C6   120.19  3.000
 1OD  C2   C1   C7   121.66  3.000
 1OD  C6   C1   C7   118.14  3.000
 1OD  C5   C6   O44  116.75  3.000
 1OD  O44  C6   C1   123.90  3.000
 1OD  C5   C6   C1   119.35  3.000
 1OD  H18  O44  C6   108.34  3.000
 1OD  C4   C5   O45  119.52  3.000
 1OD  C4   C5   C6   119.72  3.000
 1OD  O45  C5   C6   120.75  3.000
 1OD  H19  O45  C5   110.27  3.000
 1OD  H20  C4   C3   120.27  3.000
 1OD  H20  C4   C5   119.06  3.000
 1OD  C3   C4   C5   120.67  3.000
 1OD  H21  C3   C2   120.21  3.000
 1OD  H21  C3   C4   119.54  3.000
 1OD  C2   C3   C4   120.25  3.000
 1OD  H22  C2   C3   120.13  3.000
 1OD  H22  C2   C1   120.06  3.000
 1OD  C3   C2   C1   119.82  3.000
 1OD  H24  C15  H23  105.35  3.000
 1OD  H24  C15  C16  109.37  3.000
 1OD  H23  C15  C16  110.44  3.000
 1OD  H24  C15  N14  106.86  3.000
 1OD  H23  C15  N14  110.07  3.000
 1OD  C16  C15  N14  114.30  3.000
 1OD  H26  C16  H25  106.98  3.000
 1OD  H26  C16  C17  109.27  3.000
 1OD  H25  C16  C17  109.64  3.000
 1OD  H26  C16  C15  110.56  3.000
 1OD  H25  C16  C15  109.88  3.000
 1OD  C17  C16  C15  110.44  3.000
 1OD  H28  C17  H27  106.99  3.000
 1OD  H28  C17  N18  109.29  3.000
 1OD  H27  C17  N18  106.93  3.000
 1OD  H28  C17  C16  110.40  3.000
 1OD  H27  C17  C16  110.00  3.000
 1OD  N18  C17  C16  113.00  3.000
 1OD  H29  N18  C19  119.77  3.000
 1OD  H29  N18  C17  116.79  3.000
 1OD  C19  N18  C17  123.23  3.000
 1OD  C21  C19  O20  120.23  3.000
 1OD  O20  C19  N18  121.04  3.000
 1OD  C21  C19  N18  118.73  3.000
 1OD  C22  C21  C26  119.07  3.000
 1OD  C22  C21  C19  123.50  3.000
 1OD  C26  C21  C19  117.43  3.000
 1OD  C25  C26  O27  116.27  3.000
 1OD  O27  C26  C21  123.73  3.000
 1OD  C25  C26  C21  120.00  3.000
 1OD  H30  O27  C26  105.94  3.000
 1OD  C24  C25  O28  119.71  3.000
 1OD  C24  C25  C26  119.80  3.000
 1OD  O28  C25  C26  120.49  3.000
 1OD  H31  O28  C25  110.16  3.000
 1OD  H32  C24  C23  120.40  3.000
 1OD  H32  C24  C25  119.32  3.000
 1OD  C23  C24  C25  120.29  3.000
 1OD  H33  C23  C22  120.08  3.000
 1OD  H33  C23  C24  119.60  3.000
 1OD  C22  C23  C24  120.32  3.000
 1OD  H34  C22  C23  118.27  3.000
 1OD  H34  C22  C21  121.21  3.000
 1OD  C23  C22  C21  120.52  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
 1OD  CONST_01  C38  C39  C40  C35     0.00   0.0  0
 1OD  CONST_02  C38  C37  C36  C35     0.00   0.0  0
 1OD  CONST_03  C37  C38  C39  C40     0.00   0.0  0
 1OD  CONST_04  C37  C36  C35  C40     0.00   0.0  0
 1OD  CONST_05  C36  C37  C38  C39     0.00   0.0  0
 1OD  CONST_06  C36  C35  C40  C39     0.00   0.0  0
 1OD  CONST_07  C4   C5   C6   C1      0.00   0.0  0
 1OD  CONST_08  C4   C3   C2   C1      0.00   0.0  0
 1OD  CONST_09  C3   C4   C5   C6      0.00   0.0  0
 1OD  CONST_10  C3   C2   C1   C6      0.00   0.0  0
 1OD  CONST_11  C2   C3   C4   C5      0.00   0.0  0
 1OD  CONST_12  C2   C1   C6   C5      0.00   0.0  0
 1OD  CONST_13  C24  C25  C26  C21     0.00   0.0  0
 1OD  CONST_14  C24  C23  C22  C21     0.00   0.0  0
 1OD  CONST_15  C23  C24  C25  C26     0.00   0.0  0
 1OD  CONST_16  C23  C22  C21  C26     0.00   0.0  0
 1OD  CONST_17  C22  C23  C24  C25     0.00   0.0  0
 1OD  CONST_18  C22  C21  C26  C25     0.00   0.0  0
 1OD  CONST_19  C5   C6   C1   C7    180.00   0.0  0
 1OD  CONST_20  C3   C2   C1   C7    180.00   0.0  0
 1OD  CONST_21  C39  C40  C35  C33   180.00   0.0  0
 1OD  CONST_22  C37  C36  C35  C33   180.00   0.0  0
 1OD  CONST_23  O41  C37  C36  C35   180.00   0.0  0
 1OD  CONST_24  O42  C36  C35  C40   180.00   0.0  0
 1OD  CONST_25  O41  C37  C38  C39   180.00   0.0  0
 1OD  CONST_26  O42  C36  C37  C38   180.00   0.0  0
 1OD  CONST_27  O44  C6   C1   C7      0.00   0.0  0
 1OD  CONST_28  O45  C5   C6   C1    180.00   0.0  0
 1OD  CONST_29  C4   C5   C6   O44   180.00   0.0  0
 1OD  CONST_30  C2   C1   C6   O44   180.00   0.0  0
 1OD  CONST_31  C3   C4   C5   O45   180.00   0.0  0
 1OD  CONST_32  C25  C26  C21  C19   180.00   0.0  0
 1OD  CONST_33  C23  C22  C21  C19   180.00   0.0  0
 1OD  CONST_34  O28  C25  C26  C21   180.00   0.0  0
 1OD  CONST_35  C24  C25  C26  O27   180.00   0.0  0
 1OD  CONST_36  C22  C21  C26  O27   180.00   0.0  0
 1OD  CONST_37  C23  C24  C25  O28   180.00   0.0  0
 1OD  CONST_38  H2   C39  C40  C35   180.00   0.0  0
 1OD  CONST_39  H3   C38  C39  C40   180.00   0.0  0
 1OD  CONST_40  H1   C40  C39  C38   180.00   0.0  0
 1OD  CONST_41  H22  C2   C1   C7      0.00   0.0  0
 1OD  CONST_42  H21  C3   C2   C1    180.00   0.0  0
 1OD  CONST_43  H20  C4   C5   C6    180.00   0.0  0
 1OD  CONST_44  H33  C23  C22  C21   180.00   0.0  0
 1OD  CONST_45  H32  C24  C25  C26   180.00   0.0  0
 1OD  CONST_46  H34  C22  C21  C26   180.00   0.0  0
 1OD  CONST_47  C31  N32  C33  C35   180.00   0.0  0
 1OD  CONST_48  C10  C12  N14  C29   180.00   0.0  0
 1OD  CONST_49  C15  N14  C12  C10     0.00   0.0  0
 1OD  CONST_50  C21  C19  N18  C17   180.00   0.0  0
 1OD  CONST_51  H6   N32  C33  C35     0.00   0.0  0
 1OD  CONST_52  H29  N18  C19  C21     0.00   0.0  0
 1OD  CONST_53  C31  N32  C33  O34     0.00   0.0  0
 1OD  CONST_54  O13  C12  N14  C29     0.00   0.0  0
 1OD  CONST_55  C15  N14  C12  O13   180.00   0.0  0
 1OD  CONST_56  O20  C19  N18  C17     0.00   0.0  0
 1OD  Var_01    C1   C7   N11  C10  -176.01  30.0  1
 1OD  Var_02    C6   C1   C7   O8   -177.62  30.0  1
 1OD  Var_03    C40  C35  C33  O34  -175.25  30.0  2
 1OD  Var_04    C26  C21  C19  N18  -176.65  30.0  3
 1OD  Var_05    C30  C31  N32  C33   -84.47  30.0  3
 1OD  Var_06    C29  C30  C31  N32  -173.66  30.0  3
 1OD  Var_07    N14  C29  C30  C31  -176.72  30.0  3
 1OD  Var_08    C12  N14  C29  C30    89.65  30.0  3
 1OD  Var_09    C16  C15  N14  C29   100.58  30.0  3
 1OD  Var_10    C17  C16  C15  N14   178.87  30.0  3
 1OD  Var_11    N18  C17  C16  C15  -176.97  30.0  1
 1OD  Var_12    C19  N18  C17  C16   -82.52  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
 1OD  chir_01  C10  N11  C9   C12  negativ
 1OD  chir_02  C9   O8   C10  C43  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
 1OD  plan-1  C33  0.020
 1OD  plan-1  C35  0.020
 1OD  plan-1  C40  0.020
 1OD  plan-1  C39  0.020
 1OD  plan-1  C38  0.020
 1OD  plan-1  C37  0.020
 1OD  plan-1  O41  0.020
 1OD  plan-1  C36  0.020
 1OD  plan-1  O42  0.020
 1OD  plan-1  H1   0.020
 1OD  plan-1  H2   0.020
 1OD  plan-1  H3   0.020
 1OD  plan-2  C7   0.020
 1OD  plan-2  C1   0.020
 1OD  plan-2  C6   0.020
 1OD  plan-2  O44  0.020
 1OD  plan-2  C5   0.020
 1OD  plan-2  O45  0.020
 1OD  plan-2  C4   0.020
 1OD  plan-2  C3   0.020
 1OD  plan-2  C2   0.020
 1OD  plan-2  H20  0.020
 1OD  plan-2  H21  0.020
 1OD  plan-2  H22  0.020
 1OD  plan-3  C19  0.020
 1OD  plan-3  C21  0.020
 1OD  plan-3  C26  0.020
 1OD  plan-3  O27  0.020
 1OD  plan-3  C25  0.020
 1OD  plan-3  O28  0.020
 1OD  plan-3  C24  0.020
 1OD  plan-3  C23  0.020
 1OD  plan-3  C22  0.020
 1OD  plan-3  H32  0.020
 1OD  plan-3  H33  0.020
 1OD  plan-3  H34  0.020
 1OD  plan-4  C29  0.020
 1OD  plan-4  N14  0.020
 1OD  plan-4  C12  0.020
 1OD  plan-4  O13  0.020
 1OD  plan-4  C10  0.020
 1OD  plan-4  C15  0.020
 1OD  plan-5  C17  0.020
 1OD  plan-5  N18  0.020
 1OD  plan-5  C19  0.020
 1OD  plan-5  O20  0.020
 1OD  plan-5  C21  0.020
 1OD  plan-5  H29  0.020
 1OD  plan-6  O34  0.020
 1OD  plan-6  C33  0.020
 1OD  plan-6  C35  0.020
 1OD  plan-6  N32  0.020
 1OD  plan-6  C31  0.020
 1OD  plan-6  H6   0.020

