# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 09:17:53 2022
#   Inital geometry file: a 156 line input string
#   Ligand name: (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(pyrimidin-2-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])=O)c3ncccn3)[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
 XOD  XOD  "(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(pyrimidin-2-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol"
  ligand  68  35  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XOD
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
 XOD  N1   N  NH1    0  -0.649  11.1427  23.5723  13.1258
 XOD  N3   N  N      0  -0.428  23.3077  27.1628  15.3749
 XOD  C4   C  CH1    0   0.015  10.2356  21.3198  13.4684
 XOD  C5   C  CH1    0  -0.114   9.9370  22.7522  13.0178
 XOD  C6   C  CH2    0  -0.478   9.4155  22.7156  11.5819
 XOD  C7   C  CH2    0  -0.155   9.8705  22.0862   9.1878
 XOD  C8   C  CH2    0  -0.269  10.8955  25.0068  13.1589
 XOD  C10  C  CH2    0  -0.415  13.2205  25.5941  12.2817
 XOD  C13  C  CH2    0  -0.284  16.8492  26.8618  11.6112
 XOD  C15  C  CR6    0   0.225  19.4639  25.9502  14.2141
 XOD  C17  C  CR6    0  -0.031  21.3824  27.4059  13.9625
 XOD  C20  C  CR6    0   0.411  22.7326  27.8225  14.3710
 XOD  C21  C  CR16   0  -0.011  24.5235  27.5415  15.7342
 XOD  C22  C  CR16   0  -0.361  25.1916  28.5803  15.1065
 XOD  C1   C  CT     0   0.146  10.4179  22.0727  10.6148
 XOD  C11  C  CH2    0  -0.414  14.4994  26.3877  12.5159
 XOD  C12  C  CH2    0  -0.476  15.5075  26.1826  11.3897
 XOD  C14  C  CR6    0   0.406  18.7645  26.5867  13.1450
 XOD  C16  C  CR16   0  -0.356  20.7395  26.3635  14.5946
 XOD  C18  C  CR16   0  -0.253  20.7019  28.0511  12.9147
 XOD  C19  C  CR16   0  -0.356  19.4511  27.6618  12.5239
 XOD  C2   C  CH1    0   0.074  10.6975  20.6394  11.0947
 XOD  C23  C  CR16   0  -0.011  24.5083  29.2027  14.0761
 XOD  C3   C  CH1    0   0.004  11.2154  20.6215  12.5312
 XOD  C9   C  CH2    0  -0.449  12.1839  25.7851  13.3818
 XOD  N2   N  NH1    0  -0.669  17.5484  26.2384  12.7172
 XOD  N4   N  N      0  -0.428  23.2912  28.8322  13.7076
 XOD  O1   O  OH1    0  -0.716  11.6098  22.8269  10.5575
 XOD  O2   O  OH1    0  -0.669   8.7130  21.2880   9.1106
 XOD  O3   O  OH1    0  -0.677  11.3792  19.2626  12.8835
 XOD  O4   O  OH1    0  -0.668  10.7902  21.2708  14.7660
 XOD  O5   O  OH1    0  -0.676  11.6202  20.0398  10.2190
 XOD  O6   O  O      0  -0.391  19.5211  24.3797  15.8698
 XOD  O7   O  O     -1  -0.423  17.7957  24.4398  14.6276
 XOD  H1   H  HNH1   0   0.358  11.6297  23.3103  13.9766
 XOD  H3   H  HCH1   0   0.223   9.2852  20.7666  13.4343
 XOD  H4   H  HCH1   0   0.230   9.1384  23.1473  13.6674
 XOD  H5   H  HCH2   0   0.252   9.1774  23.7255  11.2367
 XOD  H6   H  HCH2   0   0.247   8.4745  22.1612  11.5710
 XOD  H7   H  HCH2   0   0.206  10.6503  21.7357   8.5012
 XOD  H8   H  HCH2   0   0.199   9.6560  23.1315   8.9254
 XOD  H9   H  HCH2   0   0.223  10.4507  25.3110  12.2073
 XOD  H10  H  HCH2   0   0.215  10.1680  25.2685  13.9405
 XOD  H11  H  HCH2   0   0.212  12.7832  25.8789  11.3183
 XOD  H12  H  HCH2   0   0.216  13.4815  24.5358  12.1986
 XOD  H13  H  HCH2   0   0.251  17.4503  26.7889  10.6995
 XOD  H14  H  HCH2   0   0.241  16.6995  27.9277  11.8112
 XOD  H15  H  HCR6   0   0.275  24.9820  26.9969  16.5522
 XOD  H16  H  HCR6   0   0.284  26.1840  28.8856  15.4030
 XOD  H17  H  HCH2   0   0.217  14.9296  26.0881  13.4772
 XOD  H18  H  HCH2   0   0.219  14.2711  27.4546  12.6051
 XOD  H19  H  HCH2   0   0.246  15.0885  26.5692  10.4576
 XOD  H20  H  HCH2   0   0.232  15.6722  25.1124  11.2258
 XOD  H21  H  HCR6   0   0.287  21.2395  25.8526  15.4040
 XOD  H22  H  HCR6   0   0.266  21.1753  28.8753  12.3986
 XOD  H23  H  HCR6   0   0.291  18.9748  28.1916  11.7118
 XOD  H24  H  HCH1   0   0.199   9.7444  20.0879  11.0881
 XOD  H25  H  HCR6   0   0.275  24.9534  30.0261  13.5286
 XOD  H26  H  HCH1   0   0.208  12.1853  21.1372  12.5661
 XOD  H27  H  HCH2   0   0.227  11.9309  26.8458  13.4652
 XOD  H28  H  HCH2   0   0.218  12.6160  25.5004  14.3480
 XOD  H29  H  HNH1   0   0.418  17.1199  25.4418  13.1600
 XOD  H30  H  HOH1   0   0.467  11.7553  23.1695  11.4666
 XOD  H31  H  HOH1   0   0.456   8.4074  21.2890   8.1998
 XOD  H32  H  HOH1   0   0.450  11.8466  19.2205  13.7234
 XOD  H33  H  HOH1   0   0.455  10.1053  21.5009  15.4023
 XOD  H34  H  HOH1   0   0.443  11.8035  19.1540  10.5479
 XOD  N5   N  N      1   0.344  18.8967  24.8586  14.9486

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
 XOD  O2   C7   single    1.408  0.020  1.408
 XOD  C7   C1   single    1.528  0.020  1.528
 XOD  O5   C2   single    1.406  0.020  1.406
 XOD  C1   C2   single    1.537  0.020  1.537
 XOD  C1   O1   single    1.412  0.020  1.412
 XOD  C1   C6   single    1.534  0.020  1.534
 XOD  C2   C3   single    1.527  0.020  1.527
 XOD  C6   C5   single    1.528  0.020  1.528
 XOD  C3   O3   single    1.413  0.020  1.413
 XOD  C3   C4   single    1.525  0.020  1.525
 XOD  C19  C18  aromatic  1.367  0.020  1.367
 XOD  C19  C14  aromatic  1.419  0.020  1.419
 XOD  C18  C17  aromatic  1.406  0.020  1.406
 XOD  C12  C13  single    1.520  0.020  1.520
 XOD  C12  C11  single    1.525  0.020  1.525
 XOD  N4   C23  aromatic  1.325  0.020  1.325
 XOD  N4   C20  aromatic  1.331  0.020  1.331
 XOD  C5   C4   single    1.531  0.020  1.531
 XOD  C5   N1   single    1.462  0.020  1.462
 XOD  C23  C22  aromatic  1.384  0.020  1.384
 XOD  C4   O4   single    1.412  0.020  1.412
 XOD  C13  N2   single    1.449  0.020  1.449
 XOD  C8   N1   single    1.456  0.020  1.456
 XOD  C8   C9   single    1.522  0.020  1.522
 XOD  C10  C11  single    1.523  0.020  1.523
 XOD  C10  C9   single    1.524  0.020  1.524
 XOD  N2   C14  single    1.335  0.020  1.335
 XOD  C14  C15  aromatic  1.427  0.020  1.427
 XOD  C17  C20  single    1.471  0.020  1.471
 XOD  C17  C16  aromatic  1.378  0.020  1.378
 XOD  C20  N3   aromatic  1.332  0.020  1.332
 XOD  C22  C21  aromatic  1.385  0.020  1.385
 XOD  C15  C16  aromatic  1.394  0.020  1.394
 XOD  C15  N5   single    1.433  0.020  1.433
 XOD  N3   C21  aromatic  1.323  0.020  1.323
 XOD  O7   N5   single    1.221  0.020  1.221
 XOD  N5   O6   double    1.212  0.020  1.212
 XOD  N1   H1   single    0.890  0.020  1.040
 XOD  C4   H3   single    0.970  0.020  1.090
 XOD  C5   H4   single    0.970  0.020  1.090
 XOD  C6   H5   single    0.970  0.020  1.090
 XOD  C6   H6   single    0.970  0.020  1.090
 XOD  C7   H7   single    0.970  0.020  1.090
 XOD  C7   H8   single    0.970  0.020  1.090
 XOD  C8   H9   single    0.970  0.020  1.090
 XOD  C8   H10  single    0.970  0.020  1.090
 XOD  C10  H11  single    0.970  0.020  1.090
 XOD  C10  H12  single    0.970  0.020  1.090
 XOD  C13  H13  single    0.970  0.020  1.090
 XOD  C13  H14  single    0.970  0.020  1.090
 XOD  C21  H15  single    0.930  0.020  1.080
 XOD  C22  H16  single    0.930  0.020  1.080
 XOD  C11  H17  single    0.970  0.020  1.090
 XOD  C11  H18  single    0.970  0.020  1.090
 XOD  C12  H19  single    0.970  0.020  1.090
 XOD  C12  H20  single    0.970  0.020  1.090
 XOD  C16  H21  single    0.930  0.020  1.080
 XOD  C18  H22  single    0.930  0.020  1.080
 XOD  C19  H23  single    0.930  0.020  1.080
 XOD  C2   H24  single    0.970  0.020  1.090
 XOD  C23  H25  single    0.930  0.020  1.080
 XOD  C3   H26  single    0.970  0.020  1.090
 XOD  C9   H27  single    0.970  0.020  1.090
 XOD  C9   H28  single    0.970  0.020  1.090
 XOD  N2   H29  single    0.860  0.020  1.020
 XOD  O1   H30  single    0.850  0.020  0.980
 XOD  O2   H31  single    0.850  0.020  0.980
 XOD  O3   H32  single    0.850  0.020  0.980
 XOD  O4   H33  single    0.850  0.020  0.980
 XOD  O5   H34  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
 XOD  H1   N1   C8   108.47  3.000
 XOD  H1   N1   C5   108.23  3.000
 XOD  C8   N1   C5   114.47  3.000
 XOD  C21  N3   C20  117.37  3.000
 XOD  H3   C4   O4   110.51  3.000
 XOD  H3   C4   C3   107.80  3.000
 XOD  O4   C4   C3   107.25  3.000
 XOD  H3   C4   C5   107.03  3.000
 XOD  O4   C4   C5   112.30  3.000
 XOD  C3   C4   C5   111.89  3.000
 XOD  H4   C5   C6   108.36  3.000
 XOD  H4   C5   C4   107.65  3.000
 XOD  C6   C5   C4   108.70  3.000
 XOD  H4   C5   N1   110.66  3.000
 XOD  C4   C5   N1   110.01  3.000
 XOD  C6   C5   N1   111.36  3.000
 XOD  H6   C6   H5   106.14  3.000
 XOD  H6   C6   C1   110.12  3.000
 XOD  H5   C6   C1   109.29  3.000
 XOD  H6   C6   C5   108.39  3.000
 XOD  H5   C6   C5   110.41  3.000
 XOD  C1   C6   C5   112.30  3.000
 XOD  H8   C7   H7   107.06  3.000
 XOD  H8   C7   O2   111.45  3.000
 XOD  H7   C7   O2   111.66  3.000
 XOD  H8   C7   C1   107.54  3.000
 XOD  H7   C7   C1   109.09  3.000
 XOD  O2   C7   C1   109.91  3.000
 XOD  H10  C8   H9   106.45  3.000
 XOD  H10  C8   C9   109.54  3.000
 XOD  H9   C8   C9   109.25  3.000
 XOD  H10  C8   N1   111.29  3.000
 XOD  H9   C8   N1   108.86  3.000
 XOD  C9   C8   N1   111.31  3.000
 XOD  H12  C10  H11  106.27  3.000
 XOD  H12  C10  C9   109.80  3.000
 XOD  H11  C10  C9   109.32  3.000
 XOD  H12  C10  C11  108.39  3.000
 XOD  H11  C10  C11  109.57  3.000
 XOD  C9   C10  C11  113.26  3.000
 XOD  H14  C13  H13  106.98  3.000
 XOD  H14  C13  N2   110.20  3.000
 XOD  H13  C13  N2   110.01  3.000
 XOD  H14  C13  C12  109.93  3.000
 XOD  H13  C13  C12  109.49  3.000
 XOD  N2   C13  C12  110.17  3.000
 XOD  N5   C15  C16  116.63  3.000
 XOD  N5   C15  C14  121.99  3.000
 XOD  C16  C15  C14  121.38  3.000
 XOD  C18  C17  C16  117.58  3.000
 XOD  C16  C17  C20  121.00  3.000
 XOD  C18  C17  C20  121.41  3.000
 XOD  N4   C20  C17  117.50  3.000
 XOD  C17  C20  N3   117.74  3.000
 XOD  N4   C20  N3   124.76  3.000
 XOD  H15  C21  C22  120.96  3.000
 XOD  H15  C21  N3   116.71  3.000
 XOD  C22  C21  N3   122.32  3.000
 XOD  H16  C22  C23  122.06  3.000
 XOD  H16  C22  C21  122.06  3.000
 XOD  C23  C22  C21  115.88  3.000
 XOD  O1   C1   C2   110.93  3.000
 XOD  O1   C1   C7   105.06  3.000
 XOD  C2   C1   C7   111.40  3.000
 XOD  O1   C1   C6   110.69  3.000
 XOD  C2   C1   C6   108.23  3.000
 XOD  C7   C1   C6   110.54  3.000
 XOD  H18  C11  H17  106.08  3.000
 XOD  H18  C11  C12  109.21  3.000
 XOD  H17  C11  C12  110.60  3.000
 XOD  H18  C11  C10  110.19  3.000
 XOD  H17  C11  C10  108.80  3.000
 XOD  C12  C11  C10  111.80  3.000
 XOD  H20  C12  H19  106.01  3.000
 XOD  H20  C12  C11  109.95  3.000
 XOD  H19  C12  C11  109.20  3.000
 XOD  H20  C12  C13  109.00  3.000
 XOD  H19  C12  C13  107.74  3.000
 XOD  C11  C12  C13  114.56  3.000
 XOD  N2   C14  C19  119.88  3.000
 XOD  N2   C14  C15  124.74  3.000
 XOD  C19  C14  C15  115.38  3.000
 XOD  H21  C16  C17  119.05  3.000
 XOD  H21  C16  C15  119.21  3.000
 XOD  C17  C16  C15  121.74  3.000
 XOD  H22  C18  C19  118.75  3.000
 XOD  H22  C18  C17  119.57  3.000
 XOD  C19  C18  C17  121.68  3.000
 XOD  H23  C19  C18  118.60  3.000
 XOD  H23  C19  C14  119.16  3.000
 XOD  C18  C19  C14  122.24  3.000
 XOD  H24  C2   O5   110.52  3.000
 XOD  H24  C2   C3   107.05  3.000
 XOD  O5   C2   C3   110.99  3.000
 XOD  H24  C2   C1   107.92  3.000
 XOD  C3   C2   C1   111.49  3.000
 XOD  O5   C2   C1   108.81  3.000
 XOD  H25  C23  N4   116.69  3.000
 XOD  H25  C23  C22  120.98  3.000
 XOD  N4   C23  C22  122.33  3.000
 XOD  H26  C3   O3   109.93  3.000
 XOD  H26  C3   C2   108.88  3.000
 XOD  O3   C3   C2   106.56  3.000
 XOD  H26  C3   C4   109.43  3.000
 XOD  O3   C3   C4   111.19  3.000
 XOD  C2   C3   C4   110.78  3.000
 XOD  H28  C9   H27  106.01  3.000
 XOD  H28  C9   C10  109.62  3.000
 XOD  H27  C9   C10  109.51  3.000
 XOD  H28  C9   C8   109.27  3.000
 XOD  H27  C9   C8   108.14  3.000
 XOD  C10  C9   C8   113.97  3.000
 XOD  H29  N2   C14  116.93  3.000
 XOD  H29  N2   C13  118.06  3.000
 XOD  C14  N2   C13  124.86  3.000
 XOD  C23  N4   C20  117.33  3.000
 XOD  H30  O1   C1   105.89  3.000
 XOD  H31  O2   C7   108.23  3.000
 XOD  H32  O3   C3   108.42  3.000
 XOD  H33  O4   C4   108.65  3.000
 XOD  H34  O5   C2   107.73  3.000
 XOD  O7   N5   O6   121.94  3.000
 XOD  O6   N5   C15  119.14  3.000
 XOD  O7   N5   C15  118.92  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
 XOD  CONST_01  C23  N4   C20  N3      0.00   0.0  0
 XOD  CONST_02  C18  C17  C20  N3    180.00   0.0  0
 XOD  CONST_03  C16  C17  C20  N3      0.00   0.0  0
 XOD  CONST_04  C23  C22  C21  N3      0.00   0.0  0
 XOD  CONST_05  C18  C19  C14  C15     0.00   0.0  0
 XOD  CONST_06  C18  C17  C16  C15     0.00   0.0  0
 XOD  CONST_07  C20  C17  C16  C15   180.00   0.0  0
 XOD  CONST_08  C14  C19  C18  C17     0.00   0.0  0
 XOD  CONST_09  C23  N4   C20  C17   180.00   0.0  0
 XOD  CONST_10  C21  N3   C20  C17   180.00   0.0  0
 XOD  CONST_11  C14  C15  C16  C17     0.00   0.0  0
 XOD  CONST_12  C22  C23  N4   C20     0.00   0.0  0
 XOD  CONST_13  C19  C18  C17  C20   180.00   0.0  0
 XOD  CONST_14  C22  C21  N3   C20     0.00   0.0  0
 XOD  CONST_15  N4   C23  C22  C21     0.00   0.0  0
 XOD  CONST_16  N4   C20  N3   C21     0.00   0.0  0
 XOD  CONST_17  C19  C18  C17  C16     0.00   0.0  0
 XOD  CONST_18  N4   C20  C17  C16   180.00   0.0  0
 XOD  CONST_19  C19  C14  C15  C16     0.00   0.0  0
 XOD  CONST_20  N4   C20  C17  C18     0.00   0.0  0
 XOD  CONST_21  N5   C15  C16  C17   180.00   0.0  0
 XOD  CONST_22  N2   C14  C15  C16   180.00   0.0  0
 XOD  CONST_23  N2   C14  C19  C18   180.00   0.0  0
 XOD  CONST_24  N5   C15  C14  C19   180.00   0.0  0
 XOD  CONST_25  H16  C22  C21  N3    180.00   0.0  0
 XOD  CONST_26  H23  C19  C14  C15   180.00   0.0  0
 XOD  CONST_27  H23  C19  C18  C17   180.00   0.0  0
 XOD  CONST_28  H25  C23  N4   C20   180.00   0.0  0
 XOD  CONST_29  H22  C18  C17  C20     0.00   0.0  0
 XOD  CONST_30  H21  C16  C17  C20     0.00   0.0  0
 XOD  CONST_31  H15  C21  N3   C20   180.00   0.0  0
 XOD  CONST_32  H25  C23  C22  C21   180.00   0.0  0
 XOD  CONST_33  H22  C18  C19  C14   180.00   0.0  0
 XOD  CONST_34  H21  C16  C15  C14   180.00   0.0  0
 XOD  CONST_35  H22  C18  C17  C16   180.00   0.0  0
 XOD  CONST_36  H21  C16  C17  C18   180.00   0.0  0
 XOD  CONST_37  H15  C21  C22  C23   180.00   0.0  0
 XOD  CONST_38  H16  C22  C23  N4    180.00   0.0  0
 XOD  CONST_39  C19  C14  N2   C13     0.00   0.0  0
 XOD  CONST_40  C15  C14  N2   C13   180.00   0.0  0
 XOD  CONST_41  O7   N5   C15  C14     0.00   0.0  0
 XOD  CONST_42  O6   N5   C15  C14   180.00   0.0  0
 XOD  CONST_43  O7   N5   C15  C16   180.00   0.0  0
 XOD  CONST_44  O6   N5   C15  C16     0.00   0.0  0
 XOD  CONST_45  H29  N2   C14  C15     0.00   0.0  0
 XOD  CONST_46  H29  N2   C14  C19   180.00   0.0  0
 XOD  Var_01    C9   C8   N1   C5    175.52  30.0  2
 XOD  Var_02    C14  N2   C13  C12   178.54  30.0  3
 XOD  Var_03    H9   C8   N1   C5    -64.00  30.0  2
 XOD  Var_04    H10  C8   N1   C5     53.02  30.0  2
 XOD  Var_05    H13  C13  N2   C14    57.74  30.0  1
 XOD  Var_06    H14  C13  N2   C14   -59.98  30.0  1
 XOD  Var_07    C10  C9   C8   N1     61.74  30.0  3
 XOD  Var_08    C11  C10  C9   C8    179.59  30.0  2
 XOD  Var_09    C13  C12  C11  C10  -175.55  30.0  1
 XOD  Var_10    N2   C13  C12  C11    67.25  30.0  3
 XOD  Var_11    C9   C10  C11  C12  -179.47  30.0  1
 XOD  Var_12    H27  C9   C8   N1   -176.24  30.0  3
 XOD  Var_13    H28  C9   C8   N1    -61.27  30.0  3
 XOD  Var_14    H11  C10  C9   C8     57.12  30.0  2
 XOD  Var_15    H12  C10  C9   C8    -59.09  30.0  2
 XOD  Var_16    H19  C12  C11  C10    63.52  30.0  1
 XOD  Var_17    H20  C12  C11  C10   -52.40  30.0  1
 XOD  Var_18    H9   C8   C9   C10   -58.51  30.0  2
 XOD  Var_19    H10  C8   C9   C10  -174.76  30.0  2
 XOD  Var_20    H17  C11  C12  C13   -54.14  30.0  3
 XOD  Var_21    H18  C11  C12  C13    62.24  30.0  3
 XOD  Var_22    H13  C13  C12  C11  -171.64  30.0  3
 XOD  Var_23    H14  C13  C12  C11   -54.39  30.0  3
 XOD  Var_24    H27  C9   C10  C11    58.33  30.0  3
 XOD  Var_25    H28  C9   C10  C11   -57.59  30.0  3
 XOD  Var_26    H29  N2   C13  C12     3.03  30.0  3
 XOD  Var_27    H11  C10  C11  C12   -57.13  30.0  1
 XOD  Var_28    H12  C10  C11  C12    58.43  30.0  1
 XOD  Var_29    H1   N1   C8   C9     54.57  30.0  3
 XOD  Var_30    H17  C11  C10  C9     58.09  30.0  3
 XOD  Var_31    H18  C11  C10  C9    -57.82  30.0  3
 XOD  Var_32    H19  C12  C13  N2   -171.02  30.0  2
 XOD  Var_33    H20  C12  C13  N2    -56.41  30.0  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
 XOD  chir_01  C4  C3  C5  O4  positiv
 XOD  chir_02  C5  N1  C6  C4  negativ
 XOD  chir_03  C1  C7  C2  C6  positiv
 XOD  chir_04  C2  O5  C1  C3  positiv
 XOD  chir_05  C3  O3  C2  C4  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
 XOD  plan-1  C15  0.020
 XOD  plan-1  C17  0.020
 XOD  plan-1  C20  0.020
 XOD  plan-1  C14  0.020
 XOD  plan-1  C16  0.020
 XOD  plan-1  C18  0.020
 XOD  plan-1  C19  0.020
 XOD  plan-1  N2   0.020
 XOD  plan-1  H21  0.020
 XOD  plan-1  H22  0.020
 XOD  plan-1  H23  0.020
 XOD  plan-1  N5   0.020
 XOD  plan-2  N3   0.020
 XOD  plan-2  C17  0.020
 XOD  plan-2  C20  0.020
 XOD  plan-2  C21  0.020
 XOD  plan-2  C22  0.020
 XOD  plan-2  C23  0.020
 XOD  plan-2  N4   0.020
 XOD  plan-2  H15  0.020
 XOD  plan-2  H16  0.020
 XOD  plan-2  H25  0.020
 XOD  plan-3  C13  0.020
 XOD  plan-3  C14  0.020
 XOD  plan-3  N2   0.020
 XOD  plan-3  H29  0.020
 XOD  plan-4  C15  0.020
 XOD  plan-4  O6   0.020
 XOD  plan-4  O7   0.020
 XOD  plan-4  N5   0.020

