# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 20 09:45:06 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@H]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCC4CCCCC4)c2C(O)=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
 O3N  O3N  '(2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid'  ligand  78  40  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O3N
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
 O3N  C1    C  CR16  0  -0.256  -5.0892   2.4711  -2.4680
 O3N  C2    C  CR16  0  -0.245  -5.8528   1.3174  -2.5283
 O3N  C3    C  CR16  0  -0.273  -3.7520   2.3847  -2.1077
 O3N  C4    C  CR16  0  -0.298  -5.2715   0.0958  -2.2176
 O3N  C5    C  CR16  0  -0.327  -0.3774  -3.2016  -1.1418
 O3N  C6    C  CR16  0  -0.357   0.9694  -2.9997  -1.4032
 O3N  C7    C  CR6   0  -0.078  -3.1630   1.1584  -1.8037
 O3N  C8    C  CR6   0  -0.155  -0.2483  -1.7236   0.7330
 O3N  C9    C  CR6   0   0.102  -3.9327  -0.0111  -1.8519
 O3N  C10   C  CR6   0   0.128  -1.0010  -2.5813  -0.0685
 O3N  C11   C  CR6   0   0.315   1.7142  -2.1540  -0.5989
 O3N  C12   C  CR6   0   0.363   1.0972  -1.5081   0.4751
 O3N  C14   C  C1    0  -0.165  -4.3056  -1.3739   2.1596
 O3N  C15   C  C     0   0.519  -1.6801   1.1417  -1.5737
 O3N  C17   C  C     0   0.555   7.2903  -1.8629  -1.3903
 O3N  C18   C  CH2   0  -0.429   1.7473   5.0120   2.5558
 O3N  C19   C  CH2   0  -0.432   2.2409   5.1471   1.1196
 O3N  C20   C  CH2   0  -0.428   0.2598   4.6806   2.5899
 O3N  C21   C  CH2   0  -0.420   1.9268   3.8987   0.3020
 O3N  C22   C  CH2   0  -0.420  -0.0459   3.4288   1.7739
 O3N  C23   C  CH2   0  -0.191   3.0589  -0.2859   0.8273
 O3N  C24   C  CH1   0  -0.287   0.4363   3.5571   0.3270
 O3N  C25   C  CH1   0  -0.018   3.7986  -1.4592   0.2178
 O3N  C26   C  CH2   0  -0.371  -3.3928  -1.3683  -1.4821
 O3N  C27   C  CH2   0  -0.414  -2.4689  -2.7740   0.2009
 O3N  C28   C  CH2   0  -0.331  -4.4742  -1.4809   0.6731
 O3N  C30   C  CH2   0  -0.225   0.1845   2.2972  -0.4936
 O3N  C31   C  CH2   0  -0.460   5.1580  -1.0554  -0.3137
 O3N  N32   N  NH1   0  -0.636  -1.2256   2.0810  -0.7322
 O3N  N33   N  NT    0  -0.390  -3.2086  -1.5446  -0.0477
 O3N  O34   O  OH1   0  -0.547  -1.0720   0.1887   1.8220
 O3N  O35   O  OH1   0  -0.596   7.9073  -2.8977  -1.9519
 O3N  O36   O  O     0  -0.483  -0.9422   0.3905  -2.1957
 O3N  O37   O  O     0  -0.439  -1.0857  -1.7320   2.9521
 O3N  O38   O  O     0  -0.444   7.7992  -0.7758  -1.2759
 O3N  O39   O  O2    0  -0.483   1.7858  -0.6908   1.3050
 O3N  O40   O  O2    0  -0.488   3.0308  -1.9801  -0.8633
 O3N  H1    H  HCR6  0   0.259  -5.5229   3.4325  -2.7094
 O3N  H2    H  HCR6  0   0.259  -6.8961   1.3634  -2.8124
 O3N  H3    H  HCR6  0   0.261  -3.1522   3.2861  -2.0903
 O3N  H4    H  HCR6  0   0.256  -5.8752  -0.8037  -2.2523
 O3N  H5    H  HCR6  0   0.253  -0.9521  -3.8603  -1.7813
 O3N  H6    H  HCR6  0   0.266   1.4517  -3.4969  -2.2356
 O3N  H261  H  HCH2  0   0.213  -4.0756  -2.1328  -1.8896
 O3N  H262  H  HCH2  0   0.274  -2.4291  -1.5262  -1.9637
 O3N  H271  H  HCH2  0   0.233  -2.8467  -3.6138  -0.4037
 O3N  H272  H  HCH2  0   0.264  -2.6101  -3.0733   1.2396
 O3N  H131  H  H     0   0.236  -4.4077  -0.2193   3.9194
 O3N  H132  H  H     0   0.231  -4.8505   0.6536   2.3566
 O3N  H14   H  H     0   0.244  -3.9958  -2.2642   2.6972
 O3N  H281  H  HCH2  0   0.200  -5.1195  -2.3462   0.4404
 O3N  H282  H  HCH2  0   0.250  -5.0072  -0.5940   0.3301
 O3N  H32   H  HNH1  0   0.396  -1.8908   2.5626  -0.1500
 O3N  H34   H  HOH1  0   0.476  -1.4824   0.5336   2.6294
 O3N  H291  H  HCH2  0   0.289   5.3623  -2.6364  -1.7846
 O3N  H292  H  HCH2  0   0.284   5.9933  -3.0490  -0.2122
 O3N  H35   H  HOH1  0   0.480   8.7941  -2.6373  -2.2422
 O3N  H181  H  HCH2  0   0.208   2.3068   4.2144   3.0571
 O3N  H182  H  HCH2  0   0.226   1.9471   5.9299   3.1141
 O3N  H191  H  HCH2  0   0.210   1.7585   6.0126   0.6522
 O3N  H192  H  HCH2  0   0.228   3.3155   5.3438   1.1017
 O3N  H201  H  HCH2  0   0.227  -0.0748   4.5410   3.6208
 O3N  H202  H  HCH2  0   0.209  -0.3116   5.5262   2.1906
 O3N  H211  H  HCH2  0   0.229   2.2569   4.0355  -0.7316
 O3N  H212  H  HCH2  0   0.209   2.4975   3.0500   0.7004
 O3N  H221  H  HCH2  0   0.212   0.4518   2.5670   2.2329
 O3N  H222  H  HCH2  0   0.222  -1.1195   3.2226   1.8141
 O3N  H24   H  HCH1  0   0.220  -0.1043   4.3878  -0.1473
 O3N  H231  H  HCH2  0   0.264   3.6050   0.1106   1.6821
 O3N  H232  H  HCH2  0   0.234   2.9479   0.5133   0.0851
 O3N  H25   H  HCH1  0   0.253   3.9169  -2.2414   0.9801
 O3N  H301  H  HCH2  0   0.230   0.6896   2.3902  -1.4589
 O3N  H302  H  HCH2  0   0.239   0.6199   1.4324   0.0143
 O3N  H311  H  HCH2  0   0.250   5.0413  -0.2497  -1.0426
 O3N  H312  H  HCH2  0   0.255   5.7302  -0.6476   0.5221
 O3N  C16   C  C     0   0.468  -0.8488  -1.1012   1.9506
 O3N  C13   C  C2    0  -0.523  -4.5306  -0.2598   2.8447
 O3N  C29   C  CH2   0  -0.585   5.9062  -2.2270  -0.9301

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
 O3N  C1   C2    aromatic  1.385  0.020  1.385
 O3N  C1   C3    aromatic  1.388  0.020  1.388
 O3N  C2   C4    aromatic  1.388  0.020  1.388
 O3N  C3   C7    aromatic  1.394  0.020  1.394
 O3N  C4   C9    aromatic  1.392  0.020  1.392
 O3N  C5   C6    aromatic  1.387  0.020  1.387
 O3N  C5   C10   aromatic  1.388  0.020  1.388
 O3N  C6   C11   aromatic  1.384  0.020  1.384
 O3N  C7   C9    aromatic  1.401  0.020  1.401
 O3N  C7   C15   single    1.501  0.020  1.501
 O3N  C8   C10   aromatic  1.394  0.020  1.394
 O3N  C8   C12   aromatic  1.387  0.020  1.387
 O3N  C8   C16   single    1.494  0.020  1.494
 O3N  C9   C26   single    1.507  0.020  1.507
 O3N  C10  C27   single    1.505  0.020  1.505
 O3N  C11  C12   aromatic  1.397  0.020  1.397
 O3N  C11  O40   single    1.354  0.020  1.354
 O3N  C12  O39   single    1.353  0.020  1.353
 O3N  C13  C14   double    1.327  0.020  1.327
 O3N  C14  C28   single    1.500  0.020  1.500
 O3N  C15  N32   single    1.340  0.020  1.340
 O3N  C15  O36   double    1.223  0.020  1.223
 O3N  C16  O34   single    1.315  0.020  1.315
 O3N  C16  O37   double    1.207  0.020  1.207
 O3N  C17  C29   single    1.503  0.020  1.503
 O3N  C17  O35   single    1.329  0.020  1.329
 O3N  C17  O38   double    1.206  0.020  1.206
 O3N  C18  C19   single    1.525  0.020  1.525
 O3N  C18  C20   single    1.524  0.020  1.524
 O3N  C19  C21   single    1.525  0.020  1.525
 O3N  C20  C22   single    1.525  0.020  1.525
 O3N  C21  C24   single    1.529  0.020  1.529
 O3N  C22  C24   single    1.531  0.020  1.531
 O3N  C23  C25   single    1.515  0.020  1.515
 O3N  C23  O39   single    1.419  0.020  1.419
 O3N  C24  C30   single    1.525  0.020  1.525
 O3N  C25  C31   single    1.514  0.020  1.514
 O3N  C25  O40   single    1.425  0.020  1.425
 O3N  C26  N33   single    1.457  0.020  1.457
 O3N  C27  N33   single    1.456  0.020  1.456
 O3N  C28  N33   single    1.458  0.020  1.458
 O3N  C29  C31   single    1.521  0.020  1.521
 O3N  C30  N32   single    1.446  0.020  1.446
 O3N  C1   H1    single    0.930  0.020  1.080
 O3N  C2   H2    single    0.930  0.020  1.080
 O3N  C3   H3    single    0.930  0.020  1.080
 O3N  C4   H4    single    0.930  0.020  1.080
 O3N  C5   H5    single    0.930  0.020  1.080
 O3N  C6   H6    single    0.930  0.020  1.080
 O3N  C26  H261  single    0.970  0.020  1.090
 O3N  C26  H262  single    0.970  0.020  1.090
 O3N  C27  H271  single    0.970  0.020  1.090
 O3N  C27  H272  single    0.970  0.020  1.090
 O3N  C13  H131  single    0.930  0.020  1.080
 O3N  C13  H132  single    0.930  0.020  1.080
 O3N  C14  H14   single    0.930  0.020  1.080
 O3N  C28  H281  single    0.970  0.020  1.090
 O3N  C28  H282  single    0.970  0.020  1.090
 O3N  N32  H32   single    0.860  0.020  1.020
 O3N  O34  H34   single    0.850  0.020  0.980
 O3N  C29  H291  single    0.970  0.020  1.090
 O3N  C29  H292  single    0.970  0.020  1.090
 O3N  O35  H35   single    0.850  0.020  0.980
 O3N  C18  H181  single    0.970  0.020  1.090
 O3N  C18  H182  single    0.970  0.020  1.090
 O3N  C19  H191  single    0.970  0.020  1.090
 O3N  C19  H192  single    0.970  0.020  1.090
 O3N  C20  H201  single    0.970  0.020  1.090
 O3N  C20  H202  single    0.970  0.020  1.090
 O3N  C21  H211  single    0.970  0.020  1.090
 O3N  C21  H212  single    0.970  0.020  1.090
 O3N  C22  H221  single    0.970  0.020  1.090
 O3N  C22  H222  single    0.970  0.020  1.090
 O3N  C24  H24   single    0.970  0.020  1.090
 O3N  C23  H231  single    0.970  0.020  1.090
 O3N  C23  H232  single    0.970  0.020  1.090
 O3N  C25  H25   single    0.970  0.020  1.090
 O3N  C30  H301  single    0.970  0.020  1.090
 O3N  C30  H302  single    0.970  0.020  1.090
 O3N  C31  H311  single    0.970  0.020  1.090
 O3N  C31  H312  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
 O3N  H1    C1   C3    119.97  3.000
 O3N  H1    C1   C2    120.63  3.000
 O3N  C3    C1   C2    119.39  3.000
 O3N  H2    C2   C4    119.99  3.000
 O3N  H2    C2   C1    120.51  3.000
 O3N  C4    C2   C1    119.51  3.000
 O3N  H3    C3   C7    119.66  3.000
 O3N  H3    C3   C1    119.08  3.000
 O3N  C7    C3   C1    121.24  3.000
 O3N  H4    C4   C9    118.71  3.000
 O3N  H4    C4   C2    119.34  3.000
 O3N  C9    C4   C2    121.94  3.000
 O3N  H5    C5   C10   119.35  3.000
 O3N  H5    C5   C6    119.51  3.000
 O3N  C10   C5   C6    121.14  3.000
 O3N  H6    C6   C11   119.17  3.000
 O3N  H6    C6   C5    120.70  3.000
 O3N  C11   C6   C5    120.13  3.000
 O3N  C15   C7   C9    122.61  3.000
 O3N  C15   C7   C3    117.43  3.000
 O3N  C9    C7   C3    119.65  3.000
 O3N  C16   C8   C12   118.48  3.000
 O3N  C16   C8   C10   120.53  3.000
 O3N  C12   C8   C10   120.82  3.000
 O3N  C26   C9   C7    123.14  3.000
 O3N  C26   C9   C4    118.57  3.000
 O3N  C7    C9   C4    118.26  3.000
 O3N  C27   C10  C8    120.16  3.000
 O3N  C27   C10  C5    121.30  3.000
 O3N  C8    C10  C5    118.49  3.000
 O3N  O40   C11  C12   121.35  3.000
 O3N  O40   C11  C6    119.21  3.000
 O3N  C12   C11  C6    119.44  3.000
 O3N  O39   C12  C11   121.74  3.000
 O3N  O39   C12  C8    118.27  3.000
 O3N  C11   C12  C8    119.97  3.000
 O3N  H14   C14  C28   117.68  3.000
 O3N  H14   C14  C13   118.78  3.000
 O3N  C28   C14  C13   123.54  3.000
 O3N  O36   C15  N32   123.03  3.000
 O3N  O36   C15  C7    121.67  3.000
 O3N  N32   C15  C7    115.05  3.000
 O3N  O38   C17  O35   123.10  3.000
 O3N  O38   C17  C29   125.30  3.000
 O3N  O35   C17  C29   111.60  3.000
 O3N  H182  C18  H181  106.52  3.000
 O3N  H182  C18  C20   110.47  3.000
 O3N  H181  C18  C20   109.25  3.000
 O3N  H182  C18  C19   110.35  3.000
 O3N  H181  C18  C19   109.28  3.000
 O3N  C20   C18  C19   110.87  3.000
 O3N  H192  C19  H191  106.49  3.000
 O3N  H192  C19  C21   109.95  3.000
 O3N  H191  C19  C21   109.11  3.000
 O3N  H192  C19  C18   110.47  3.000
 O3N  H191  C19  C18   109.22  3.000
 O3N  C21   C19  C18   111.46  3.000
 O3N  H202  C20  H201  106.42  3.000
 O3N  H202  C20  C22   109.51  3.000
 O3N  H201  C20  C22   109.79  3.000
 O3N  H202  C20  C18   109.44  3.000
 O3N  H201  C20  C18   110.34  3.000
 O3N  C22   C20  C18   111.23  3.000
 O3N  H212  C21  H211  106.43  3.000
 O3N  H212  C21  C24   109.15  3.000
 O3N  H211  C21  C24   109.73  3.000
 O3N  H212  C21  C19   109.35  3.000
 O3N  H211  C21  C19   110.01  3.000
 O3N  C24   C21  C19   112.01  3.000
 O3N  H222  C22  H221  106.38  3.000
 O3N  H222  C22  C24   111.08  3.000
 O3N  H221  C22  C24   108.58  3.000
 O3N  H222  C22  C20   109.37  3.000
 O3N  H221  C22  C20   109.29  3.000
 O3N  C24   C22  C20   111.95  3.000
 O3N  H232  C23  H231  108.47  3.000
 O3N  H232  C23  O39   110.18  3.000
 O3N  H231  C23  O39   106.84  3.000
 O3N  H232  C23  C25   109.97  3.000
 O3N  H231  C23  C25   110.67  3.000
 O3N  O39   C23  C25   110.64  3.000
 O3N  H24   C24  C30   108.13  3.000
 O3N  H24   C24  C22   108.45  3.000
 O3N  C30   C24  C22   112.80  3.000
 O3N  H24   C24  C21   107.67  3.000
 O3N  C30   C24  C21   109.68  3.000
 O3N  C22   C24  C21   109.95  3.000
 O3N  H25   C25  O40   108.92  3.000
 O3N  H25   C25  C31   109.68  3.000
 O3N  O40   C25  C31   108.36  3.000
 O3N  H25   C25  C23   108.95  3.000
 O3N  O40   C25  C23   108.99  3.000
 O3N  C31   C25  C23   111.90  3.000
 O3N  H262  C26  H261  106.49  3.000
 O3N  H262  C26  N33   107.82  3.000
 O3N  H261  C26  N33   110.98  3.000
 O3N  H262  C26  C9    109.83  3.000
 O3N  H261  C26  C9    108.17  3.000
 O3N  N33   C26  C9    113.33  3.000
 O3N  H272  C27  H271  105.62  3.000
 O3N  H272  C27  N33   109.19  3.000
 O3N  H271  C27  N33   112.07  3.000
 O3N  H272  C27  C10   109.39  3.000
 O3N  H271  C27  C10   109.51  3.000
 O3N  N33   C27  C10   110.91  3.000
 O3N  H282  C28  H281  106.59  3.000
 O3N  H282  C28  N33   107.72  3.000
 O3N  H281  C28  N33   111.64  3.000
 O3N  H282  C28  C14   107.99  3.000
 O3N  H281  C28  C14   109.30  3.000
 O3N  N33   C28  C14   113.30  3.000
 O3N  H302  C30  H301  107.07  3.000
 O3N  H302  C30  N32   110.28  3.000
 O3N  H301  C30  N32   108.51  3.000
 O3N  H302  C30  C24   109.74  3.000
 O3N  H301  C30  C24   109.19  3.000
 O3N  N32   C30  C24   111.92  3.000
 O3N  H312  C31  H311  106.93  3.000
 O3N  H312  C31  C29   109.88  3.000
 O3N  H311  C31  C29   110.50  3.000
 O3N  H312  C31  C25   107.54  3.000
 O3N  H311  C31  C25   109.56  3.000
 O3N  C29   C31  C25   112.24  3.000
 O3N  H32   N32  C30   118.51  3.000
 O3N  H32   N32  C15   118.31  3.000
 O3N  C30   N32  C15   122.60  3.000
 O3N  C28   N33  C27   113.17  3.000
 O3N  C28   N33  C26   111.82  3.000
 O3N  C27   N33  C26   109.54  3.000
 O3N  H34   O34  C16   109.83  3.000
 O3N  H35   O35  C17   110.02  3.000
 O3N  C23   O39  C12   115.00  3.000
 O3N  C25   O40  C11   115.01  3.000
 O3N  O37   C16  O34   124.08  3.000
 O3N  O37   C16  C8    122.51  3.000
 O3N  O34   C16  C8    113.40  3.000
 O3N  H132  C13  H131  116.68  3.000
 O3N  H132  C13  C14   121.67  3.000
 O3N  H131  C13  C14   121.65  3.000
 O3N  H292  C29  H291  105.73  3.000
 O3N  H292  C29  C31   110.60  3.000
 O3N  H291  C29  C31   111.15  3.000
 O3N  H292  C29  C17   108.02  3.000
 O3N  H291  C29  C17   108.04  3.000
 O3N  C31   C29  C17   112.99  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
 O3N  CONST_01  C9    C4   C2   C1      0.00   0.0  0
 O3N  CONST_02  C9    C7   C3   C1      0.00   0.0  0
 O3N  CONST_03  C7    C3   C1   C2      0.00   0.0  0
 O3N  CONST_04  C7    C9   C4   C2      0.00   0.0  0
 O3N  CONST_05  C4    C2   C1   C3      0.00   0.0  0
 O3N  CONST_06  C4    C9   C7   C3      0.00   0.0  0
 O3N  CONST_07  C12   C11  C6   C5      0.00   0.0  0
 O3N  CONST_08  C12   C8   C10  C5      0.00   0.0  0
 O3N  CONST_09  C8    C10  C5   C6      0.00   0.0  0
 O3N  CONST_10  C8    C12  C11  C6      0.00   0.0  0
 O3N  CONST_11  C11   C6   C5   C10     0.00   0.0  0
 O3N  CONST_12  C11   C12  C8   C10     0.00   0.0  0
 O3N  CONST_13  C15   C7   C3   C1    180.00   0.0  0
 O3N  CONST_14  C26   C9   C4   C2    180.00   0.0  0
 O3N  CONST_15  C26   C9   C7   C3    180.00   0.0  0
 O3N  CONST_16  C15   C7   C9   C4    180.00   0.0  0
 O3N  CONST_17  C16   C8   C10  C5    180.00   0.0  0
 O3N  CONST_18  C27   C10  C5   C6    180.00   0.0  0
 O3N  CONST_19  C16   C8   C12  C11   180.00   0.0  0
 O3N  CONST_20  C27   C10  C8   C12   180.00   0.0  0
 O3N  CONST_21  O39   C12  C8   C16     0.00   0.0  0
 O3N  CONST_22  H4    C4   C2   C1    180.00   0.0  0
 O3N  CONST_23  H3    C3   C1   C2    180.00   0.0  0
 O3N  CONST_24  H2    C2   C1   C3    180.00   0.0  0
 O3N  CONST_25  H1    C1   C2   C4    180.00   0.0  0
 O3N  CONST_26  H5    C5   C10  C8    180.00   0.0  0
 O3N  CONST_27  H6    C6   C5   C10   180.00   0.0  0
 O3N  CONST_28  C30   N32  C15  C7    180.00   0.0  0
 O3N  CONST_29  H32   N32  C15  C7      0.00   0.0  0
 O3N  CONST_30  H34   O34  C16  C8    180.00   0.0  0
 O3N  CONST_31  O36   C15  N32  C30     0.00   0.0  0
 O3N  CONST_32  H35   O35  C17  C29   180.00   0.0  0
 O3N  Var_01    C25   C23  O39  C12   -43.51  30.0  1
 O3N  Var_02    C24   C21  C19  C18    55.57  30.0  1
 O3N  Var_03    C24   C22  C20  C18   -56.10  30.0  1
 O3N  Var_04    C22   C20  C18  C19    55.34  30.0  1
 O3N  Var_05    C21   C19  C18  C20   -55.12  30.0  1
 O3N  Var_06    N32   C15  C7   C3     48.64  30.0  2
 O3N  Var_07    N33   C26  C9   C4   -104.38  30.0  2
 O3N  Var_08    N33   C27  C10  C5   -111.16  30.0  2
 O3N  Var_09    O34   C16  C8   C10  -108.72  30.0  2
 O3N  Var_10    C27   N33  C26  C9   -169.90  30.0  3
 O3N  Var_11    C26   N33  C27  C10    77.68  30.0  3
 O3N  Var_12    C24   C30  N32  C15   170.97  30.0  2
 O3N  Var_13    C25   C31  C29  C17  -176.62  30.0  3
 O3N  Var_14    N33   C28  C14  C13   106.75  30.0  3
 O3N  Var_15    O35   C17  C29  C31  -178.54  30.0  3
 O3N  Var_16    H131  C13  C14  C28   179.44   0.0  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
 O3N  chir_01  C24  C21  C22  C30  positiv
 O3N  chir_02  C25  C23  C31  O40  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
 O3N  plan-1  C1    0.020
 O3N  plan-1  C2    0.020
 O3N  plan-1  C3    0.020
 O3N  plan-1  C4    0.020
 O3N  plan-1  C7    0.020
 O3N  plan-1  C9    0.020
 O3N  plan-1  C15   0.020
 O3N  plan-1  C26   0.020
 O3N  plan-1  H1    0.020
 O3N  plan-1  H2    0.020
 O3N  plan-1  H3    0.020
 O3N  plan-1  H4    0.020
 O3N  plan-2  C5    0.020
 O3N  plan-2  C6    0.020
 O3N  plan-2  C8    0.020
 O3N  plan-2  C10   0.020
 O3N  plan-2  C11   0.020
 O3N  plan-2  C12   0.020
 O3N  plan-2  C27   0.020
 O3N  plan-2  O39   0.020
 O3N  plan-2  O40   0.020
 O3N  plan-2  H5    0.020
 O3N  plan-2  H6    0.020
 O3N  plan-2  C16   0.020
 O3N  plan-3  C7    0.020
 O3N  plan-3  C15   0.020
 O3N  plan-3  C30   0.020
 O3N  plan-3  N32   0.020
 O3N  plan-3  O36   0.020
 O3N  plan-3  H32   0.020
 O3N  plan-4  C17   0.020
 O3N  plan-4  O35   0.020
 O3N  plan-4  O38   0.020
 O3N  plan-4  H35   0.020
 O3N  plan-4  C29   0.020
 O3N  plan-5  C8    0.020
 O3N  plan-5  O34   0.020
 O3N  plan-5  O37   0.020
 O3N  plan-5  H34   0.020
 O3N  plan-5  C16   0.020
 O3N  plan-6  C14   0.020
 O3N  plan-6  C28   0.020
 O3N  plan-6  H131  0.020
 O3N  plan-6  H132  0.020
 O3N  plan-6  H14   0.020
 O3N  plan-6  C13   0.020

