# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 05:46:46 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  76  40  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.261  -5.5194   2.2716  -2.7977
 O3N  C2    C  CR16   0  -0.247  -6.2652   1.1079  -2.6990
 O3N  C3    C  CR16   0  -0.259  -4.1698   2.2495  -2.4696
 O3N  C4    C  CR16   0  -0.304  -5.6610  -0.0632  -2.2590
 O3N  C5    C  CR16   0  -0.296  -0.3027  -2.1984  -1.2673
 O3N  C6    C  CR16   0  -0.366   1.0328  -2.0051  -1.5678
 O3N  C7    C  CR6    0  -0.083  -3.5638   1.0739  -2.0444
 O3N  C8    C  CR6    0  -0.210   0.1205  -1.7809   1.0574
 O3N  C9    C  CR6    0   0.097  -4.3114  -0.1013  -1.9272
 O3N  C10   C  CR6    0   0.144  -0.7813  -2.0916   0.0371
 O3N  C11   C  CR6    0   0.296   1.9310  -1.7011  -0.5545
 O3N  C12   C  CR6    0   0.320   1.4664  -1.5896   0.7538
 O3N  C14   C  C1     0  -0.177  -3.5607   0.2704   1.8010
 O3N  C15   C  C      0   0.483  -2.0804   1.0745  -1.8113
 O3N  C17   C  C      0   0.414   7.4950  -1.3387  -1.8253
 O3N  C18   C  CH2    0  -0.429   1.4655   4.4725   2.4664
 O3N  C19   C  CH2    0  -0.429   2.3228   3.7937   1.4028
 O3N  C20   C  CH2    0  -0.428   0.0607   4.7495   1.9413
 O3N  C21   C  CH2    0  -0.430   1.6561   2.5254   0.8834
 O3N  C22   C  CH2    0  -0.429  -0.5990   3.4759   1.4215
 O3N  C23   C  CH2    0  -0.192   3.5685  -0.7906   1.3783
 O3N  C24   C  CH1    0  -0.225   0.2483   2.7879   0.3505
 O3N  C25   C  CH1    0  -0.008   4.1478  -1.5833   0.2238
 O3N  C26   C  CH2    0  -0.372  -3.6917  -1.3753  -1.4112
 O3N  C27   C  CH2    0  -0.415  -2.2512  -2.3089   0.3179
 O3N  C28   C  CH2    0  -0.363  -4.0971  -0.8237   0.9270
 O3N  C30   C  CH2    0  -0.289  -0.3628   1.4666  -0.0986
 O3N  C31   C  CH2    0  -0.445   5.4831  -1.0335  -0.2349
 O3N  N32   N  NH1    0  -0.608  -1.7008   1.5960  -0.6376
 O3N  N33   N  NT     0  -0.399  -3.1219  -1.2065  -0.0884
 O3N  O34   O  OC    -1  -0.564  -0.3595  -0.4955   2.9746
 O3N  O35   O  OC    -1  -0.630   7.9268  -1.8339  -2.8872
 O3N  O36   O  O      0  -0.483  -1.3224   0.6763  -2.6845
 O3N  O37   O  O      0  -0.597  -0.5160  -2.7167   3.1213
 O3N  O38   O  O      0  -0.608   8.0841  -0.5088  -1.1053
 O3N  O39   O  O2     0  -0.483   2.3178  -1.3158   1.7794
 O3N  O40   O  O2     0  -0.492   3.2389  -1.5353  -0.8726
 O3N  H1    H  HCR6   0   0.256  -5.9802   3.1927  -3.1295
 O3N  H2    H  HCR6   0   0.256  -7.3176   1.1098  -2.9517
 O3N  H3    H  HCR6   0   0.256  -3.5821   3.1561  -2.5521
 O3N  H4    H  HCR6   0   0.252  -6.2537  -0.9656  -2.1636
 O3N  H5    H  HCR6   0   0.230  -0.9799  -2.4565  -2.0713
 O3N  H6    H  HCR6   0   0.248   1.3921  -2.1007  -2.5851
 O3N  H261  H  HCH2   0   0.219  -4.4463  -2.1789  -1.4508
 O3N  H262  H  HCH2   0   0.259  -2.8922  -1.6783  -2.0899
 O3N  H271  H  HCH2   0   0.221  -2.5738  -3.2429  -0.1652
 O3N  H272  H  HCH2   0   0.247  -2.3838  -2.4808   1.3855
 O3N  H131  H  H      0   0.236  -3.7605   2.1898   2.6537
 O3N  H132  H  H      0   0.231  -5.1458   1.6444   1.5638
 O3N  H14   H  H      0   0.272  -2.5892   0.0922   2.2541
 O3N  H281  H  HCH2   0   0.225  -4.3892  -1.6864   1.5435
 O3N  H282  H  HCH2   0   0.250  -5.0175  -0.4762   0.4543
 O3N  H32   H  HNH1   0   0.404  -2.4392   1.6963   0.0441
 O3N  H291  H  HCH2   0   0.226   5.4443  -1.8521  -2.2355
 O3N  H292  H  HCH2   0   0.225   6.2136  -2.8786  -1.0596
 O3N  H181  H  HCH2   0   0.207   1.4008   3.8239   3.3474
 O3N  H182  H  HCH2   0   0.224   1.9376   5.4009   2.7978
 O3N  H191  H  HCH2   0   0.206   2.4784   4.4877   0.5690
 O3N  H192  H  HCH2   0   0.224   3.3128   3.5620   1.8034
 O3N  H201  H  HCH2   0   0.224  -0.5565   5.1999   2.7226
 O3N  H202  H  HCH2   0   0.206   0.1185   5.4834   1.1300
 O3N  H211  H  HCH2   0   0.218   2.2699   2.0664   0.1011
 O3N  H212  H  HCH2   0   0.217   1.5866   1.7874   1.6924
 O3N  H221  H  HCH2   0   0.210  -0.7479   2.7738   2.2519
 O3N  H222  H  HCH2   0   0.219  -1.5928   3.7091   1.0284
 O3N  H24   H  HCH1   0   0.205   0.3209   3.4593  -0.5165
 O3N  H231  H  HCH2   0   0.250   4.2296  -0.8434   2.2432
 O3N  H232  H  HCH2   0   0.227   3.4630   0.2631   1.0929
 O3N  H25   H  HCH1   0   0.231   4.2679  -2.6299   0.5395
 O3N  H301  H  HCH2   0   0.241   0.2663   0.9955  -0.8537
 O3N  H302  H  HCH2   0   0.275  -0.3978   0.7807   0.7525
 O3N  H311  H  HCH2   0   0.220   5.3583   0.0141  -0.5260
 O3N  H312  H  HCH2   0   0.228   6.1548  -1.0342   0.6262
 O3N  C13   C  C2     0  -0.549  -4.1854   1.4239   2.0168
 O3N  C29   C  CH2    0  -0.585   6.1095  -1.8310  -1.3687
 O3N  C16   C  C      0   0.359  -0.2915  -1.6506   2.5176

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  1.386  0.020  1.386
 O3N  C1   C3    aromatic  1.389  0.020  1.389
 O3N  C2   C4    aromatic  1.389  0.020  1.389
 O3N  C3   C7    aromatic  1.389  0.020  1.389
 O3N  C4   C9    aromatic  1.390  0.020  1.390
 O3N  C5   C6    aromatic  1.382  0.020  1.382
 O3N  C5   C10   aromatic  1.394  0.020  1.394
 O3N  C6   C11   aromatic  1.388  0.020  1.388
 O3N  C7   C9    aromatic  1.398  0.020  1.398
 O3N  C7   C15   single    1.502  0.020  1.502
 O3N  C8   C10   aromatic  1.397  0.020  1.397
 O3N  C8   C12   aromatic  1.393  0.020  1.393
 O3N  C8   C16   single    1.523  0.020  1.523
 O3N  C9   C26   single    1.508  0.020  1.508
 O3N  C10  C27   single    1.512  0.020  1.512
 O3N  C11  C12   aromatic  1.393  0.020  1.393
 O3N  C11  O40   single    1.356  0.020  1.356
 O3N  C12  O39   single    1.361  0.020  1.361
 O3N  C13  C14   double    1.329  0.020  1.329
 O3N  C14  C28   single    1.500  0.020  1.500
 O3N  C15  N32   single    1.339  0.020  1.339
 O3N  C15  O36   double    1.223  0.020  1.223
 O3N  C16  O34   deloc     1.244  0.020  1.244
 O3N  C16  O37   deloc     1.246  0.020  1.246
 O3N  C17  C29   single    1.540  0.020  1.540
 O3N  C17  O35   deloc     1.249  0.020  1.249
 O3N  C17  O38   deloc     1.247  0.020  1.247
 O3N  C18  C19   single    1.525  0.020  1.525
 O3N  C18  C20   single    1.525  0.020  1.525
 O3N  C19  C21   single    1.524  0.020  1.524
 O3N  C20  C22   single    1.526  0.020  1.526
 O3N  C21  C24   single    1.528  0.020  1.528
 O3N  C22  C24   single    1.529  0.020  1.529
 O3N  C23  C25   single    1.516  0.020  1.516
 O3N  C23  O39   single    1.415  0.020  1.415
 O3N  C24  C30   single    1.524  0.020  1.524
 O3N  C25  C31   single    1.515  0.020  1.515
 O3N  C25  O40   single    1.425  0.020  1.425
 O3N  C26  N33   single    1.450  0.020  1.450
 O3N  C27  N33   single    1.462  0.020  1.462
 O3N  C28  N33   single    1.459  0.020  1.459
 O3N  C29  C31   single    1.521  0.020  1.521
 O3N  C30  N32   single    1.448  0.020  1.448
 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    0.890  0.020  1.040
 O3N  C29  H291  single    0.970  0.020  1.090
 O3N  C29  H292  single    0.970  0.020  1.090
 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    119.98  3.000
 O3N  H1    C1   C2    120.49  3.000
 O3N  C3    C1   C2    119.53  3.000
 O3N  H2    C2   C4    119.88  3.000
 O3N  H2    C2   C1    120.36  3.000
 O3N  C4    C2   C1    119.76  3.000
 O3N  H3    C3   C7    119.65  3.000
 O3N  H3    C3   C1    119.72  3.000
 O3N  C7    C3   C1    120.63  3.000
 O3N  H4    C4   C9    119.15  3.000
 O3N  H4    C4   C2    119.46  3.000
 O3N  C9    C4   C2    121.39  3.000
 O3N  H5    C5   C10   119.92  3.000
 O3N  H5    C5   C6    118.44  3.000
 O3N  C10   C5   C6    121.64  3.000
 O3N  H6    C6   C11   119.36  3.000
 O3N  H6    C6   C5    120.82  3.000
 O3N  C11   C6   C5    119.81  3.000
 O3N  C15   C7   C9    121.05  3.000
 O3N  C15   C7   C3    118.56  3.000
 O3N  C9    C7   C3    120.25  3.000
 O3N  C16   C8   C12   117.30  3.000
 O3N  C16   C8   C10   123.01  3.000
 O3N  C12   C8   C10   119.69  3.000
 O3N  C26   C9   C7    121.28  3.000
 O3N  C26   C9   C4    120.25  3.000
 O3N  C7    C9   C4    118.44  3.000
 O3N  C27   C10  C8    121.60  3.000
 O3N  C27   C10  C5    119.78  3.000
 O3N  C8    C10  C5    118.62  3.000
 O3N  O40   C11  C12   122.16  3.000
 O3N  O40   C11  C6    118.67  3.000
 O3N  C12   C11  C6    119.17  3.000
 O3N  O39   C12  C11   121.02  3.000
 O3N  O39   C12  C8    117.90  3.000
 O3N  C11   C12  C8    121.07  3.000
 O3N  H14   C14  C28   116.30  3.000
 O3N  H14   C14  C13   119.66  3.000
 O3N  C28   C14  C13   124.03  3.000
 O3N  O36   C15  N32   125.23  3.000
 O3N  O36   C15  C7    120.09  3.000
 O3N  N32   C15  C7    114.59  3.000
 O3N  O38   C17  O35   126.28  3.000
 O3N  O38   C17  C29   117.83  3.000
 O3N  O35   C17  C29   115.88  3.000
 O3N  H182  C18  H181  106.53  3.000
 O3N  H182  C18  C20   110.37  3.000
 O3N  H181  C18  C20   109.26  3.000
 O3N  H182  C18  C19   110.28  3.000
 O3N  H181  C18  C19   109.29  3.000
 O3N  C20   C18  C19   111.00  3.000
 O3N  H192  C19  H191  106.53  3.000
 O3N  H192  C19  C21   110.16  3.000
 O3N  H191  C19  C21   109.26  3.000
 O3N  H192  C19  C18   110.35  3.000
 O3N  H191  C19  C18   109.18  3.000
 O3N  C21   C19  C18   111.23  3.000
 O3N  H202  C20  H201  106.45  3.000
 O3N  H202  C20  C22   109.25  3.000
 O3N  H201  C20  C22   110.09  3.000
 O3N  H202  C20  C18   109.15  3.000
 O3N  H201  C20  C18   110.42  3.000
 O3N  C22   C20  C18   111.35  3.000
 O3N  H212  C21  H211  106.28  3.000
 O3N  H212  C21  C24   108.32  3.000
 O3N  H211  C21  C24   109.83  3.000
 O3N  H212  C21  C19   109.65  3.000
 O3N  H211  C21  C19   110.31  3.000
 O3N  C24   C21  C19   112.26  3.000
 O3N  H222  C22  H221  106.56  3.000
 O3N  H222  C22  C24   110.35  3.000
 O3N  H221  C22  C24   108.50  3.000
 O3N  H222  C22  C20   109.71  3.000
 O3N  H221  C22  C20   109.57  3.000
 O3N  C24   C22  C20   112.00  3.000
 O3N  H232  C23  H231  108.15  3.000
 O3N  H232  C23  O39   110.21  3.000
 O3N  H231  C23  O39   107.06  3.000
 O3N  H232  C23  C25   109.94  3.000
 O3N  H231  C23  C25   110.32  3.000
 O3N  O39   C23  C25   111.08  3.000
 O3N  H24   C24  C30   108.89  3.000
 O3N  H24   C24  C22   108.32  3.000
 O3N  C30   C24  C22   111.99  3.000
 O3N  H24   C24  C21   108.62  3.000
 O3N  C30   C24  C21   108.87  3.000
 O3N  C22   C24  C21   110.09  3.000
 O3N  H25   C25  O40   108.82  3.000
 O3N  H25   C25  C31   109.63  3.000
 O3N  O40   C25  C31   108.48  3.000
 O3N  H25   C25  C23   108.71  3.000
 O3N  O40   C25  C23   108.95  3.000
 O3N  C31   C25  C23   112.19  3.000
 O3N  H262  C26  H261  106.05  3.000
 O3N  H262  C26  N33   108.16  3.000
 O3N  H261  C26  N33   112.73  3.000
 O3N  H262  C26  C9    108.83  3.000
 O3N  H261  C26  C9    108.79  3.000
 O3N  N33   C26  C9    112.04  3.000
 O3N  H272  C27  H271  105.11  3.000
 O3N  H272  C27  N33   108.59  3.000
 O3N  H271  C27  N33   110.09  3.000
 O3N  H272  C27  C10   108.84  3.000
 O3N  H271  C27  C10   109.00  3.000
 O3N  N33   C27  C10   114.76  3.000
 O3N  H282  C28  H281  105.58  3.000
 O3N  H282  C28  N33   110.23  3.000
 O3N  H281  C28  N33   111.21  3.000
 O3N  H282  C28  C14   108.77  3.000
 O3N  H281  C28  C14   109.91  3.000
 O3N  N33   C28  C14   110.98  3.000
 O3N  H302  C30  H301  106.65  3.000
 O3N  H302  C30  N32   108.43  3.000
 O3N  H301  C30  N32   108.30  3.000
 O3N  H302  C30  C24   109.11  3.000
 O3N  H301  C30  C24   110.34  3.000
 O3N  N32   C30  C24   113.75  3.000
 O3N  H312  C31  H311  106.30  3.000
 O3N  H312  C31  C29   109.51  3.000
 O3N  H311  C31  C29   110.52  3.000
 O3N  H312  C31  C25   107.65  3.000
 O3N  H311  C31  C25   109.11  3.000
 O3N  C29   C31  C25   113.47  3.000
 O3N  H32   N32  C30   115.66  3.000
 O3N  H32   N32  C15   115.02  3.000
 O3N  C30   N32  C15   123.59  3.000
 O3N  C28   N33  C27   113.73  3.000
 O3N  C28   N33  C26   113.75  3.000
 O3N  C27   N33  C26   113.56  3.000
 O3N  C23   O39  C12   114.47  3.000
 O3N  C25   O40  C11   115.50  3.000
 O3N  H132  C13  H131  116.70  3.000
 O3N  H132  C13  C14   121.65  3.000
 O3N  H131  C13  C14   121.65  3.000
 O3N  H292  C29  H291  105.23  3.000
 O3N  H292  C29  C31   109.24  3.000
 O3N  H291  C29  C31   110.53  3.000
 O3N  H292  C29  C17   107.67  3.000
 O3N  H291  C29  C17   108.59  3.000
 O3N  C31   C29  C17   115.09  3.000
 O3N  O37   C16  O34   127.36  3.000
 O3N  O37   C16  C8    116.12  3.000
 O3N  O34   C16  C8    116.52  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
 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  Var_01    C25   C23  O39  C12   -46.06  30.0  1
 O3N  Var_02    C24   C21  C19  C18    55.53  30.0  1
 O3N  Var_03    C24   C22  C20  C18   -55.64  30.0  1
 O3N  Var_04    C22   C20  C18  C19    55.18  30.0  1
 O3N  Var_05    C21   C19  C18  C20   -55.02  30.0  1
 O3N  Var_06    N32   C15  C7   C3     80.15  30.0  2
 O3N  Var_07    N33   C26  C9   C4   -120.53  30.0  2
 O3N  Var_08    N33   C27  C10  C5    -74.86  30.0  2
 O3N  Var_09    O34   C16  C8   C10  -105.17  30.0  2
 O3N  Var_10    C27   N33  C26  C9   -166.68  30.0  3
 O3N  Var_11    C26   N33  C27  C10    94.26  30.0  3
 O3N  Var_12    C24   C30  N32  C15   129.69  30.0  1
 O3N  Var_13    C25   C31  C29  C17  -177.60  30.0  3
 O3N  Var_14    N33   C28  C14  C13   125.96  30.0  3
 O3N  Var_15    O35   C17  C29  C31  -168.72  30.0  3
 O3N  Var_16    H131  C13  C14  C28  -179.79   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  C29   0.020
 O3N  plan-5  C8    0.020
 O3N  plan-5  O34   0.020
 O3N  plan-5  O37   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

