# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 22 05:24:07 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: 5-{[(2-{[(1S)-1-(4-methoxyphenyl)butyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@H](NC(=O)c1ccccc1CN(CC=C)Cc2ccc3OCOc3c2C(O)=O)c4ccc(OC)cc4
#
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
 O4N  O4N  '5-{[(2-{[(1S)-1-(4-methoxyphenyl)butyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid'  ligand  73  39  .  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_O4N
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
 O4N  C1    C  CR16  0  -0.255  -1.6663  -4.2603   2.2496
 O4N  C2    C  CR16  0  -0.244  -2.9739  -4.2804   1.7949
 O4N  C3    C  CR16  0  -0.286  -0.9159  -3.1033   2.1078
 O4N  C4    C  CR16  0  -0.298  -3.5096  -3.1405   1.2139
 O4N  C5    C  CR16  0  -0.330  -3.5739   2.7075   0.2151
 O4N  C6    C  CR16  0  -0.306   3.1865   0.6799  -0.7335
 O4N  C7    C  CR16  0  -0.305   3.4549  -1.5018   0.1803
 O4N  C8    C  CR16  0  -0.339  -2.8897   3.6851   0.9512
 O4N  C9    C  CR16  0  -0.330   4.1625   0.4130  -1.6764
 O4N  C10   C  CR16  0  -0.370   4.4299  -1.7949  -0.7659
 O4N  C11   C  CR6   0  -0.080  -1.4446  -1.9558   1.5134
 O4N  C12   C  CR6   0  -0.120  -1.5531   2.0288  -0.9247
 O4N  C13   C  CR6   0   0.140   2.8086  -0.2723   0.2109
 O4N  C14   C  CR6   0   0.106  -2.7748  -1.9662   1.0659
 O4N  C15   C  CR6   0   0.090  -2.9378   1.8912  -0.7023
 O4N  C16   C  CR56  0   0.301  -1.5410   3.7773   0.7390
 O4N  C17   C  CR56  0   0.347  -0.8884   2.9653  -0.1771
 O4N  C18   C  CR6   0   0.367   4.7907  -0.8331  -1.7060
 O4N  C20   C  C1    0  -0.150  -2.8711  -1.5322  -3.1889
 O4N  C21   C  C     0   0.537  -0.5831  -0.7220   1.4964
 O4N  C23   C  CH2   0   0.061   0.6334   4.1561   0.9007
 O4N  C24   C  CH3   0  -0.661   2.3102   0.7256   5.0863
 O4N  C25   C  CH3   0  -0.436   6.3644  -2.2699  -2.7475
 O4N  C26   C  CH2   0  -0.367  -3.4675  -0.7800   0.4425
 O4N  C27   C  CH2   0  -0.401  -3.6695   0.7536  -1.3617
 O4N  C28   C  CH2   0  -0.335  -3.4649  -1.6211  -1.8157
 O4N  C30   C  CH2   0  -0.384   2.4380   0.1370   2.6393
 O4N  C31   C  CH1   0  -0.170   1.7681   0.0411   1.2613
 O4N  N32   N  NH1   0  -0.649   0.7149  -0.9617   1.2260
 O4N  N33   N  NT    0  -0.397  -3.0889  -0.5168  -0.9405
 O4N  O34   O  OH1   0  -0.556   0.1660   0.5523  -1.4990
 O4N  O35   O  O     0  -0.465  -1.0201   0.3804   1.7834
 O4N  O36   O  O     0  -0.439  -1.1742   1.2576  -3.1355
 O4N  O37   O  O     0  -0.484  -0.6434   4.6282   1.2987
 O4N  O38   O  O     0  -0.484   0.4229   3.3037  -0.2167
 O4N  O39   O  O2    0  -0.472   5.7220  -1.0138  -2.6631
 O4N  H1    H  HCR6  0   0.261  -1.2320  -5.1314   2.7219
 O4N  H2    H  HCR6  0   0.260  -3.5794  -5.1717   1.8958
 O4N  H3    H  HCR6  0   0.259   0.0932  -3.0914   2.5000
 O4N  H4    H  HCR6  0   0.257  -4.5355  -3.1576   0.8648
 O4N  H5    H  HCR6  0   0.256  -4.6332   2.5692   0.3917
 O4N  H8    H  HCR6  0   0.273  -3.4041   4.3182   1.6612
 O4N  H6    H  HCR6  0   0.251   2.7036   1.6490  -0.7369
 O4N  H9    H  HCR6  0   0.260   4.4395   1.1680  -2.4019
 O4N  H7    H  HCR6  0   0.252   3.2138  -2.2685   0.9090
 O4N  H10   H  HCR6  0   0.278   4.8948  -2.7710  -0.7471
 O4N  H31   H  HCH1  0   0.271   1.3156   1.0040   1.0198
 O4N  H261  H  HCH2  0   0.211  -4.5556  -0.9466   0.5217
 O4N  H262  H  HCH2  0   0.279  -3.2469   0.1121   1.0242
 O4N  H271  H  HCH2  0   0.229  -4.7430   0.8176  -1.1204
 O4N  H272  H  HCH2  0   0.267  -3.5950   0.8374  -2.4452
 O4N  H191  H  H     0   0.234  -1.5691  -2.3111  -4.6513
 O4N  H192  H  H     0   0.230  -1.5917  -3.2014  -3.0366
 O4N  H20   H  H     0   0.241  -3.2212  -0.7401  -3.8427
 O4N  H281  H  HCH2  0   0.200  -4.5631  -1.7110  -1.8946
 O4N  H282  H  HCH2  0   0.249  -3.1118  -2.5475  -1.3606
 O4N  H32   H  HNH1  0   0.399   0.9604  -1.8732   0.8758
 O4N  H34   H  HOH1  0   0.477   0.6112   0.0767  -2.2161
 O4N  H231  H  HCH2  0   0.253   1.2678   4.9926   0.6116
 O4N  H232  H  HCH2  0   0.225   1.0933   3.5873   1.7181
 O4N  H241  H  HCH3  0   0.227   1.6570   1.0228   5.9074
 O4N  H242  H  HCH3  0   0.216   2.8092  -0.1997   5.3809
 O4N  H243  H  HCH3  0   0.216   3.0786   1.4932   4.9789
 O4N  H291  H  HCH2  0   0.217   0.7535  -0.2101   3.9404
 O4N  H292  H  HCH2  0   0.214   1.0095   1.4731   3.5405
 O4N  H251  H  HCH3  0   0.227   6.9310  -2.5020  -1.8417
 O4N  H252  H  HCH3  0   0.227   5.6542  -3.0797  -2.9349
 O4N  H253  H  HCH3  0   0.259   7.0543  -2.2097  -3.5854
 O4N  H301  H  HCH2  0   0.222   3.2536   0.8630   2.5548
 O4N  H302  H  HCH2  0   0.215   2.9100  -0.8232   2.8746
 O4N  C22   C  C     0   0.497  -0.8574   1.2347  -1.9717
 O4N  C19   C  C2    0  -0.528  -1.9678  -2.3889  -3.6481
 O4N  C29   C  CH2   0  -0.426   1.5288   0.5446   3.7915

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
 O4N  C1   C2    aromatic  1.385  0.020  1.385
 O4N  C1   C3    aromatic  1.386  0.020  1.386
 O4N  C2   C4    aromatic  1.387  0.020  1.387
 O4N  C3   C11   aromatic  1.396  0.020  1.396
 O4N  C4   C14   aromatic  1.393  0.020  1.393
 O4N  C5   C8    aromatic  1.402  0.020  1.402
 O4N  C5   C15   aromatic  1.383  0.020  1.383
 O4N  C6   C9    aromatic  1.383  0.020  1.383
 O4N  C6   C13   aromatic  1.393  0.020  1.393
 O4N  C7   C10   aromatic  1.390  0.020  1.390
 O4N  C7   C13   aromatic  1.389  0.020  1.389
 O4N  C8   C16   aromatic  1.368  0.020  1.368
 O4N  C9   C18   aromatic  1.396  0.020  1.396
 O4N  C10  C18   aromatic  1.393  0.020  1.393
 O4N  C11  C14   aromatic  1.404  0.020  1.404
 O4N  C11  C21   single    1.505  0.020  1.505
 O4N  C12  C15   aromatic  1.409  0.020  1.409
 O4N  C12  C17   aromatic  1.370  0.020  1.370
 O4N  C12  C22   single    1.487  0.020  1.487
 O4N  C13  C31   single    1.511  0.020  1.511
 O4N  C14  C26   single    1.508  0.020  1.508
 O4N  C15  C27   single    1.505  0.020  1.505
 O4N  C16  C17   aromatic  1.387  0.020  1.387
 O4N  C16  O37   single    1.358  0.020  1.358
 O4N  C17  O38   single    1.355  0.020  1.355
 O4N  C18  O39   single    1.348  0.020  1.348
 O4N  C19  C20   double    1.327  0.020  1.327
 O4N  C20  C28   single    1.499  0.020  1.499
 O4N  C21  N32   single    1.347  0.020  1.347
 O4N  C21  O35   double    1.220  0.020  1.220
 O4N  C22  O34   single    1.318  0.020  1.318
 O4N  C22  O36   double    1.206  0.020  1.206
 O4N  C23  O37   single    1.418  0.020  1.418
 O4N  C23  O38   single    1.421  0.020  1.421
 O4N  C24  C29   single    1.523  0.020  1.523
 O4N  C25  O39   single    1.413  0.020  1.413
 O4N  C26  N33   single    1.458  0.020  1.458
 O4N  C27  N33   single    1.459  0.020  1.459
 O4N  C28  N33   single    1.458  0.020  1.458
 O4N  C29  C30   single    1.523  0.020  1.523
 O4N  C30  C31   single    1.535  0.020  1.535
 O4N  C31  N32   single    1.455  0.020  1.455
 O4N  C1   H1    single    0.930  0.020  1.080
 O4N  C2   H2    single    0.930  0.020  1.080
 O4N  C3   H3    single    0.930  0.020  1.080
 O4N  C4   H4    single    0.930  0.020  1.080
 O4N  C5   H5    single    0.930  0.020  1.080
 O4N  C8   H8    single    0.930  0.020  1.080
 O4N  C6   H6    single    0.930  0.020  1.080
 O4N  C9   H9    single    0.930  0.020  1.080
 O4N  C7   H7    single    0.930  0.020  1.080
 O4N  C10  H10   single    0.930  0.020  1.080
 O4N  C31  H31   single    0.970  0.020  1.090
 O4N  C26  H261  single    0.970  0.020  1.090
 O4N  C26  H262  single    0.970  0.020  1.090
 O4N  C27  H271  single    0.970  0.020  1.090
 O4N  C27  H272  single    0.970  0.020  1.090
 O4N  C19  H191  single    0.930  0.020  1.080
 O4N  C19  H192  single    0.930  0.020  1.080
 O4N  C20  H20   single    0.930  0.020  1.080
 O4N  C28  H281  single    0.970  0.020  1.090
 O4N  C28  H282  single    0.970  0.020  1.090
 O4N  N32  H32   single    0.860  0.020  1.020
 O4N  O34  H34   single    0.850  0.020  0.980
 O4N  C23  H231  single    0.970  0.020  1.090
 O4N  C23  H232  single    0.970  0.020  1.090
 O4N  C24  H241  single    0.970  0.020  1.090
 O4N  C24  H242  single    0.970  0.020  1.090
 O4N  C24  H243  single    0.970  0.020  1.090
 O4N  C29  H291  single    0.970  0.020  1.090
 O4N  C29  H292  single    0.970  0.020  1.090
 O4N  C25  H251  single    0.970  0.020  1.090
 O4N  C25  H252  single    0.970  0.020  1.090
 O4N  C25  H253  single    0.970  0.020  1.090
 O4N  C30  H301  single    0.970  0.020  1.090
 O4N  C30  H302  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
 O4N  H1    C1   C3    119.96  3.000
 O4N  H1    C1   C2    120.72  3.000
 O4N  C3    C1   C2    119.32  3.000
 O4N  H2    C2   C4    119.99  3.000
 O4N  H2    C2   C1    120.65  3.000
 O4N  C4    C2   C1    119.36  3.000
 O4N  H3    C3   C11   119.87  3.000
 O4N  H3    C3   C1    118.46  3.000
 O4N  C11   C3   C1    121.64  3.000
 O4N  H4    C4   C14   118.58  3.000
 O4N  H4    C4   C2    119.18  3.000
 O4N  C14   C4   C2    122.25  3.000
 O4N  H5    C5   C15   118.86  3.000
 O4N  H5    C5   C8    118.75  3.000
 O4N  C15   C5   C8    122.36  3.000
 O4N  H6    C6   C13   119.52  3.000
 O4N  H6    C6   C9    119.03  3.000
 O4N  C13   C6   C9    121.44  3.000
 O4N  H7    C7   C13   120.48  3.000
 O4N  H7    C7   C10   117.65  3.000
 O4N  C13   C7   C10   121.86  3.000
 O4N  H8    C8   C16   122.09  3.000
 O4N  H8    C8   C5    121.37  3.000
 O4N  C16   C8   C5    116.52  3.000
 O4N  H9    C9   C18   119.54  3.000
 O4N  H9    C9   C6    120.17  3.000
 O4N  C18   C9   C6    120.29  3.000
 O4N  H10   C10  C18   121.59  3.000
 O4N  H10   C10  C7    118.69  3.000
 O4N  C18   C10  C7    119.72  3.000
 O4N  C21   C11  C14   123.03  3.000
 O4N  C21   C11  C3    117.50  3.000
 O4N  C14   C11  C3    119.24  3.000
 O4N  C22   C12  C17   121.48  3.000
 O4N  C22   C12  C15   121.24  3.000
 O4N  C17   C12  C15   117.22  3.000
 O4N  C31   C13  C7    121.27  3.000
 O4N  C31   C13  C6    121.07  3.000
 O4N  C7    C13  C6    117.62  3.000
 O4N  C26   C14  C11   124.13  3.000
 O4N  C26   C14  C4    117.68  3.000
 O4N  C11   C14  C4    118.18  3.000
 O4N  C27   C15  C12   118.85  3.000
 O4N  C27   C15  C5    120.88  3.000
 O4N  C12   C15  C5    119.93  3.000
 O4N  O37   C16  C17   109.15  3.000
 O4N  O37   C16  C8    129.05  3.000
 O4N  C17   C16  C8    121.78  3.000
 O4N  O38   C17  C16   109.17  3.000
 O4N  O38   C17  C12   128.63  3.000
 O4N  C16   C17  C12   122.15  3.000
 O4N  O39   C18  C10   124.47  3.000
 O4N  O39   C18  C9    116.48  3.000
 O4N  C10   C18  C9    119.06  3.000
 O4N  H20   C20  C28   117.87  3.000
 O4N  H20   C20  C19   118.85  3.000
 O4N  C28   C20  C19   123.26  3.000
 O4N  O35   C21  N32   123.57  3.000
 O4N  O35   C21  C11   122.21  3.000
 O4N  N32   C21  C11   114.08  3.000
 O4N  H232  C23  H231  110.60  3.000
 O4N  H232  C23  O38   109.69  3.000
 O4N  H231  C23  O38   109.78  3.000
 O4N  H232  C23  O37   109.93  3.000
 O4N  H231  C23  O37   110.08  3.000
 O4N  O38   C23  O37   106.68  3.000
 O4N  H243  C24  H242  107.51  3.000
 O4N  H243  C24  H241  107.70  3.000
 O4N  H242  C24  H241  107.55  3.000
 O4N  H243  C24  C29   111.17  3.000
 O4N  H242  C24  C29   111.30  3.000
 O4N  H241  C24  C29   111.42  3.000
 O4N  H253  C25  H252  108.73  3.000
 O4N  H253  C25  H251  108.75  3.000
 O4N  H252  C25  H251  108.74  3.000
 O4N  H253  C25  O39   106.58  3.000
 O4N  H252  C25  O39   111.92  3.000
 O4N  H251  C25  O39   112.01  3.000
 O4N  H262  C26  H261  106.59  3.000
 O4N  H262  C26  N33   107.86  3.000
 O4N  H261  C26  N33   110.57  3.000
 O4N  H262  C26  C14   109.32  3.000
 O4N  H261  C26  C14   107.72  3.000
 O4N  N33   C26  C14   114.50  3.000
 O4N  H272  C27  H271  106.26  3.000
 O4N  H272  C27  N33   109.09  3.000
 O4N  H271  C27  N33   112.02  3.000
 O4N  H272  C27  C15   110.15  3.000
 O4N  H271  C27  C15   109.50  3.000
 O4N  N33   C27  C15   109.77  3.000
 O4N  H282  C28  H281  106.41  3.000
 O4N  H282  C28  N33   108.01  3.000
 O4N  H281  C28  N33   111.15  3.000
 O4N  H282  C28  C20   107.72  3.000
 O4N  H281  C28  C20   109.46  3.000
 O4N  N33   C28  C20   113.75  3.000
 O4N  H302  C30  H301  106.06  3.000
 O4N  H302  C30  C31   109.03  3.000
 O4N  H301  C30  C31   107.29  3.000
 O4N  H302  C30  C29   109.22  3.000
 O4N  H301  C30  C29   108.99  3.000
 O4N  C31   C30  C29   115.80  3.000
 O4N  H31   C31  N32   107.62  3.000
 O4N  H31   C31  C30   108.93  3.000
 O4N  N32   C31  C30   112.39  3.000
 O4N  H31   C31  C13   108.34  3.000
 O4N  N32   C31  C13   109.80  3.000
 O4N  C30   C31  C13   109.65  3.000
 O4N  H32   N32  C31   117.13  3.000
 O4N  H32   N32  C21   117.76  3.000
 O4N  C31   N32  C21   124.75  3.000
 O4N  C28   N33  C27   112.55  3.000
 O4N  C28   N33  C26   111.45  3.000
 O4N  C27   N33  C26   109.14  3.000
 O4N  H34   O34  C22   110.22  3.000
 O4N  C23   O37  C16   105.72  3.000
 O4N  C23   O38  C17   105.68  3.000
 O4N  C25   O39  C18   118.41  3.000
 O4N  O36   C22  O34   124.04  3.000
 O4N  O36   C22  C12   123.12  3.000
 O4N  O34   C22  C12   112.79  3.000
 O4N  H192  C19  H191  116.67  3.000
 O4N  H192  C19  C20   121.66  3.000
 O4N  H191  C19  C20   121.67  3.000
 O4N  H292  C29  H291  106.32  3.000
 O4N  H292  C29  C30   109.70  3.000
 O4N  H291  C29  C30   110.00  3.000
 O4N  H292  C29  C24   109.76  3.000
 O4N  H291  C29  C24   109.29  3.000
 O4N  C30   C29  C24   111.63  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
 O4N  CONST_01  C14   C4   C2   C1      0.00   0.0  0
 O4N  CONST_02  C14   C11  C3   C1      0.00   0.0  0
 O4N  CONST_03  C11   C3   C1   C2      0.00   0.0  0
 O4N  CONST_04  C11   C14  C4   C2      0.00   0.0  0
 O4N  CONST_05  C4    C2   C1   C3      0.00   0.0  0
 O4N  CONST_06  C4    C14  C11  C3      0.00   0.0  0
 O4N  CONST_07  C17   C16  C8   C5      0.00   0.0  0
 O4N  CONST_08  C17   C12  C15  C5      0.00   0.0  0
 O4N  CONST_09  C10   C18  C9   C6      0.00   0.0  0
 O4N  CONST_10  C10   C7   C13  C6      0.00   0.0  0
 O4N  CONST_11  C9    C18  C10  C7      0.00   0.0  0
 O4N  CONST_12  C9    C6   C13  C7      0.00   0.0  0
 O4N  CONST_13  C12   C15  C5   C8      0.00   0.0  0
 O4N  CONST_14  C12   C17  C16  C8      0.00   0.0  0
 O4N  CONST_15  C18   C9   C6   C13     0.00   0.0  0
 O4N  CONST_16  C18   C10  C7   C13     0.00   0.0  0
 O4N  CONST_17  C16   C8   C5   C15     0.00   0.0  0
 O4N  CONST_18  C16   C17  C12  C15     0.00   0.0  0
 O4N  CONST_19  C21   C11  C3   C1    180.00   0.0  0
 O4N  CONST_20  C26   C14  C4   C2    180.00   0.0  0
 O4N  CONST_21  C26   C14  C11  C3    180.00   0.0  0
 O4N  CONST_22  C21   C11  C14  C4    180.00   0.0  0
 O4N  CONST_23  C22   C12  C15  C5    180.00   0.0  0
 O4N  CONST_24  O39   C18  C9   C6    180.00   0.0  0
 O4N  CONST_25  O39   C18  C10  C7    180.00   0.0  0
 O4N  CONST_26  C27   C15  C5   C8    180.00   0.0  0
 O4N  CONST_27  C31   C13  C6   C9    180.00   0.0  0
 O4N  CONST_28  C31   C13  C7   C10   180.00   0.0  0
 O4N  CONST_29  C22   C12  C17  C16   180.00   0.0  0
 O4N  CONST_30  C27   C15  C12  C17   180.00   0.0  0
 O4N  CONST_31  O38   C17  C12  C22     0.00   0.0  0
 O4N  CONST_32  H4    C4   C2   C1    180.00   0.0  0
 O4N  CONST_33  H3    C3   C1   C2    180.00   0.0  0
 O4N  CONST_34  H2    C2   C1   C3    180.00   0.0  0
 O4N  CONST_35  H1    C1   C2   C4    180.00   0.0  0
 O4N  CONST_36  H7    C7   C13  C6    180.00   0.0  0
 O4N  CONST_37  H6    C6   C13  C7    180.00   0.0  0
 O4N  CONST_38  H10   C10  C18  C9    180.00   0.0  0
 O4N  CONST_39  H9    C9   C18  C10   180.00   0.0  0
 O4N  CONST_40  H5    C5   C15  C12   180.00   0.0  0
 O4N  CONST_41  H8    C8   C5   C15   180.00   0.0  0
 O4N  CONST_42  C31   N32  C21  C11   180.00   0.0  0
 O4N  CONST_43  H32   N32  C21  C11     0.00   0.0  0
 O4N  CONST_44  H34   O34  C22  C12   180.00   0.0  0
 O4N  CONST_45  O35   C21  N32  C31     0.00   0.0  0
 O4N  Var_01    O38   C23  O37  C16    18.22  30.0  1
 O4N  Var_02    O37   C23  O38  C17   -18.64  30.0  1
 O4N  Var_03    N32   C21  C11  C3     40.71  30.0  2
 O4N  Var_04    N33   C26  C14  C4   -104.17  30.0  2
 O4N  Var_05    N33   C27  C15  C5   -114.26  30.0  2
 O4N  Var_06    O34   C22  C12  C15  -125.26  30.0  2
 O4N  Var_07    C27   N33  C26  C14  -171.79  30.0  3
 O4N  Var_08    C26   N33  C27  C15    72.74  30.0  3
 O4N  Var_09    H251  C25  O39  C18   -62.22  30.0  3
 O4N  Var_10    N33   C28  C20  C19   113.09  30.0  3
 O4N  Var_11    C31   C30  C29  C24  -175.14  30.0  3
 O4N  Var_12    H191  C19  C20  C28   178.87   0.0  2
 O4N  Var_13    H241  C24  C29  C30   179.67  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
 O4N  chir_01  C31  C13  C30  N32  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
 O4N  plan-1  C1    0.020
 O4N  plan-1  C2    0.020
 O4N  plan-1  C3    0.020
 O4N  plan-1  C4    0.020
 O4N  plan-1  C11   0.020
 O4N  plan-1  C14   0.020
 O4N  plan-1  C21   0.020
 O4N  plan-1  C26   0.020
 O4N  plan-1  H1    0.020
 O4N  plan-1  H2    0.020
 O4N  plan-1  H3    0.020
 O4N  plan-1  H4    0.020
 O4N  plan-2  C6    0.020
 O4N  plan-2  C7    0.020
 O4N  plan-2  C9    0.020
 O4N  plan-2  C10   0.020
 O4N  plan-2  C13   0.020
 O4N  plan-2  C18   0.020
 O4N  plan-2  C31   0.020
 O4N  plan-2  O39   0.020
 O4N  plan-2  H6    0.020
 O4N  plan-2  H9    0.020
 O4N  plan-2  H7    0.020
 O4N  plan-2  H10   0.020
 O4N  plan-3  C5    0.020
 O4N  plan-3  C8    0.020
 O4N  plan-3  C12   0.020
 O4N  plan-3  C15   0.020
 O4N  plan-3  C16   0.020
 O4N  plan-3  C17   0.020
 O4N  plan-3  C27   0.020
 O4N  plan-3  O37   0.020
 O4N  plan-3  O38   0.020
 O4N  plan-3  H5    0.020
 O4N  plan-3  H8    0.020
 O4N  plan-3  C22   0.020
 O4N  plan-4  C11   0.020
 O4N  plan-4  C21   0.020
 O4N  plan-4  C31   0.020
 O4N  plan-4  N32   0.020
 O4N  plan-4  O35   0.020
 O4N  plan-4  H32   0.020
 O4N  plan-5  C12   0.020
 O4N  plan-5  O34   0.020
 O4N  plan-5  O36   0.020
 O4N  plan-5  H34   0.020
 O4N  plan-5  C22   0.020
 O4N  plan-6  C20   0.020
 O4N  plan-6  C28   0.020
 O4N  plan-6  H191  0.020
 O4N  plan-6  H192  0.020
 O4N  plan-6  H20   0.020
 O4N  plan-6  C19   0.020

