# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 20 13:52:40 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: 3-(alpha-D-galactopyranosyloxy)-N-[2-morpholin-4-yl-1-(morpholin-4-ylmethyl)ethyl]-5-nitrobenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NC(CN3CCOCC3)CN4CCOCC4)[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
 1DM  1DM  3-(alpha-D-galactopyranosyloxy)-N-[2-morpholin-4-yl-1-(morpholin-4-ylmethyl)ethyl]-5-nitrobenzamide  ligand  75  39  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1DM
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
 1DM  C21   C  CH2    0  -0.300   5.8806   2.6918   2.0632
 1DM  C22   C  CH2    0  -0.189   7.2704   3.1585   1.6763
 1DM  O22   O  O2     0  -0.484   7.2275   4.0872   0.6152
 1DM  C23   C  CH2    0  -0.186   6.5788   3.5300  -0.5058
 1DM  C24   C  CH2    0  -0.312   5.1746   3.0635  -0.1713
 1DM  N20   N  NT     0  -0.428   5.2169   2.0999   0.9150
 1DM  C20   C  CH2    0  -0.264   3.9084   1.5893   1.2660
 1DM  C19   C  CH1    0  -0.119   3.3321   0.6635   0.1910
 1DM  C30   C  CH2    0  -0.275   4.3312  -0.4468  -0.1461
 1DM  N19   N  NT     0  -0.444   3.7052  -1.5584  -0.8325
 1DM  C25   C  CH2    0  -0.298   4.5773  -2.7193  -0.8841
 1DM  C26   C  CH2    0  -0.190   3.8669  -3.8752  -1.5604
 1DM  O23   O  O2     0  -0.484   3.4344  -3.5288  -2.8577
 1DM  C27   C  CH2    0  -0.184   2.5806  -2.4077  -2.8154
 1DM  C28   C  CH2    0  -0.312   3.2556  -1.2126  -2.1711
 1DM  N18   N  NH1    0  -0.661   2.1116   0.0328   0.6613
 1DM  C13   C  C      0   0.558   0.9358   0.6718   0.7419
 1DM  O17   O  O      0  -0.480   0.7930   1.8637   0.5119
 1DM  C11   C  CR6    0  -0.009  -0.2385  -0.1732   1.1431
 1DM  C12   C  CR16   0  -0.373  -1.5026   0.2741   0.7693
 1DM  C10   C  CR16   0  -0.361  -0.0880  -1.3388   1.8788
 1DM  C9    C  CR6    0   0.303  -1.2311  -2.0455   2.2165
 1DM  N14   N  N      1   0.328  -1.0952  -3.2747   2.9911
 1DM  O15   O  O     -1  -0.370   0.0138  -3.6041   3.3368
 1DM  O16   O  O      0  -0.370  -2.0967  -3.8999   3.2433
 1DM  C8    C  CR16   0  -0.380  -2.4973  -1.6293   1.8561
 1DM  C7    C  CR6    0   0.445  -2.6343  -0.4497   1.1289
 1DM  O1    O  O2     0  -0.491  -3.8990  -0.1001   0.8343
 1DM  C1    C  CH1    0   0.200  -4.1596   1.1254   0.1807
 1DM  O5    O  O2     0  -0.488  -3.7382   1.1074  -1.1374
 1DM  C5    C  CH1    0  -0.020  -4.4085   0.1780  -1.9837
 1DM  C6    C  CH2    0  -0.158  -3.7874   0.2856  -3.3597
 1DM  O6    O  OH1    0  -0.666  -2.4611  -0.1810  -3.2894
 1DM  C4    C  CH1    0  -0.009  -5.9095   0.4239  -1.9994
 1DM  O4    O  OH1    0  -0.671  -6.1641   1.6585  -2.6221
 1DM  C3    C  CH1    0   0.006  -6.4391   0.3913  -0.5665
 1DM  O3    O  OH1    0  -0.674  -7.8099   0.7027  -0.6124
 1DM  C2    C  CH1    0  -0.013  -5.6642   1.3847   0.2898
 1DM  O2    O  OH1    0  -0.664  -6.1246   1.2900   1.6124
 1DM  H211  H  HCH2   0   0.197   5.3074   3.5413   2.4726
 1DM  H212  H  HCH2   0   0.242   5.9668   1.9461   2.8571
 1DM  H221  H  HCH2   0   0.237   7.7526   3.6492   2.5230
 1DM  H222  H  HCH2   0   0.200   7.8794   2.2866   1.3979
 1DM  H231  H  HCH2   0   0.237   6.5431   4.2978  -1.2796
 1DM  H232  H  HCH2   0   0.200   7.1537   2.6790  -0.8982
 1DM  H241  H  HCH2   0   0.244   4.7542   2.6089  -1.0698
 1DM  H242  H  HCH2   0   0.203   4.5405   3.9304   0.0833
 1DM  H201  H  HCH2   0   0.223   3.1944   2.4010   1.4733
 1DM  H202  H  HCH2   0   0.237   4.0057   1.0038   2.1847
 1DM  H19   H  HCH1   0   0.254   3.0973   1.2440  -0.7075
 1DM  H301  H  HCH2   0   0.231   5.1636  -0.0167  -0.7197
 1DM  H302  H  HCH2   0   0.243   4.7574  -0.8285   0.7869
 1DM  H251  H  HCH2   0   0.202   5.5155  -2.4970  -1.4190
 1DM  H252  H  HCH2   0   0.246   4.8472  -3.0138   0.1325
 1DM  H261  H  HCH2   0   0.238   4.5431  -4.7259  -1.6558
 1DM  H262  H  HCH2   0   0.202   3.0137  -4.1890  -0.9422
 1DM  H271  H  HCH2   0   0.239   2.2994  -2.1696  -3.8420
 1DM  H272  H  HCH2   0   0.199   1.6621  -2.6455  -2.2598
 1DM  H281  H  HCH2   0   0.248   2.5317  -0.3968  -2.1226
 1DM  H282  H  HCH2   0   0.208   4.0938  -0.8675  -2.7996
 1DM  H18   H  HNH1   0   0.396   2.1213  -0.9770   0.5877
 1DM  H12   H  HCR6   0   0.301  -1.5720   1.1834   0.1903
 1DM  H10   H  HCR6   0   0.296   0.8839  -1.6785   2.2050
 1DM  H8    H  HCR6   0   0.312  -3.3791  -2.1901   2.1329
 1DM  H1    H  HCH1   0   0.268  -3.6048   1.9335   0.6717
 1DM  H5    H  HCH1   0   0.243  -4.2526  -0.8471  -1.6226
 1DM  H61   H  HCH2   0   0.207  -3.8364   1.3231  -3.7092
 1DM  H62   H  HCH2   0   0.204  -4.3931  -0.3168  -4.0490
 1DM  HO6   H  HOH1   0   0.456  -2.0730  -0.0975  -4.1649
 1DM  H4    H  HCH1   0   0.240  -6.3722  -0.4044  -2.5567
 1DM  HO4   H  HOH1   0   0.454  -7.1048   1.8484  -2.5368
 1DM  H3    H  HCH1   0   0.223  -6.2837  -0.6240  -0.1733
 1DM  HO3   H  HOH1   0   0.456  -8.1266   0.8266   0.2888
 1DM  H2    H  HCH1   0   0.243  -5.8307   2.3908  -0.1146
 1DM  HO2   H  HOH1   0   0.463  -5.9339   2.1155   2.0676

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
 1DM  C21  C22   single    1.516  0.020  1.516
 1DM  C21  N20   single    1.452  0.020  1.452
 1DM  C21  H211  single    0.970  0.020  1.090
 1DM  C21  H212  single    0.970  0.020  1.090
 1DM  C22  O22   single    1.411  0.020  1.411
 1DM  C22  H221  single    0.970  0.020  1.090
 1DM  C22  H222  single    0.970  0.020  1.090
 1DM  O22  C23   single    1.410  0.020  1.410
 1DM  C23  C24   single    1.517  0.020  1.517
 1DM  C23  H231  single    0.970  0.020  1.090
 1DM  C23  H232  single    0.970  0.020  1.090
 1DM  C24  N20   single    1.453  0.020  1.453
 1DM  C24  H241  single    0.970  0.020  1.090
 1DM  C24  H242  single    0.970  0.020  1.090
 1DM  N20  C20   single    1.448  0.020  1.448
 1DM  C20  C19   single    1.531  0.020  1.531
 1DM  C20  H201  single    0.970  0.020  1.090
 1DM  C20  H202  single    0.970  0.020  1.090
 1DM  C19  C30   single    1.531  0.020  1.531
 1DM  C19  N18   single    1.452  0.020  1.452
 1DM  C19  H19   single    0.970  0.020  1.090
 1DM  C30  N19   single    1.449  0.020  1.449
 1DM  C30  H301  single    0.970  0.020  1.090
 1DM  C30  H302  single    0.970  0.020  1.090
 1DM  N19  C25   single    1.453  0.020  1.453
 1DM  N19  C28   single    1.454  0.020  1.454
 1DM  C25  C26   single    1.516  0.020  1.516
 1DM  C25  H251  single    0.970  0.020  1.090
 1DM  C25  H252  single    0.970  0.020  1.090
 1DM  C26  O23   single    1.411  0.020  1.411
 1DM  C26  H261  single    0.970  0.020  1.090
 1DM  C26  H262  single    0.970  0.020  1.090
 1DM  O23  C27   single    1.410  0.020  1.410
 1DM  C27  C28   single    1.516  0.020  1.516
 1DM  C27  H271  single    0.970  0.020  1.090
 1DM  C27  H272  single    0.970  0.020  1.090
 1DM  C28  H281  single    0.970  0.020  1.090
 1DM  C28  H282  single    0.970  0.020  1.090
 1DM  N18  C13   single    1.341  0.020  1.341
 1DM  N18  H18   single    0.890  0.020  1.040
 1DM  C13  O17   double    1.222  0.020  1.222
 1DM  C13  C11   single    1.501  0.020  1.501
 1DM  C11  C12   aromatic  1.392  0.020  1.392
 1DM  C11  C10   aromatic  1.387  0.020  1.387
 1DM  C12  C7    aromatic  1.391  0.020  1.391
 1DM  C12  H12   single    0.930  0.020  1.080
 1DM  C10  C9    aromatic  1.386  0.020  1.386
 1DM  C10  H10   single    0.930  0.020  1.080
 1DM  C9   N14   single    1.459  0.020  1.459
 1DM  C9   C8    aromatic  1.381  0.020  1.381
 1DM  N14  O15   single    1.207  0.020  1.207
 1DM  N14  O16   double    1.207  0.020  1.207
 1DM  C8   C7    aromatic  1.392  0.020  1.392
 1DM  C8   H8    single    0.930  0.020  1.080
 1DM  C7   O1    single    1.345  0.020  1.345
 1DM  O1   C1    single    1.413  0.020  1.413
 1DM  C1   O5    single    1.384  0.020  1.384
 1DM  C1   C2    single    1.531  0.020  1.531
 1DM  C1   H1    single    0.970  0.020  1.090
 1DM  O5   C5    single    1.424  0.020  1.424
 1DM  C5   C6    single    1.513  0.020  1.513
 1DM  C5   C4    single    1.521  0.020  1.521
 1DM  C5   H5    single    0.970  0.020  1.090
 1DM  C6   O6    single    1.408  0.020  1.408
 1DM  C6   H61   single    0.970  0.020  1.090
 1DM  C6   H62   single    0.970  0.020  1.090
 1DM  O6   HO6   single    0.850  0.020  0.980
 1DM  C4   O4    single    1.406  0.020  1.406
 1DM  C4   C3    single    1.528  0.020  1.528
 1DM  C4   H4    single    0.970  0.020  1.090
 1DM  O4   HO4   single    0.850  0.020  0.980
 1DM  C3   O3    single    1.406  0.020  1.406
 1DM  C3   C2    single    1.523  0.020  1.523
 1DM  C3   H3    single    0.970  0.020  1.090
 1DM  O3   HO3   single    0.850  0.020  0.980
 1DM  C2   O2    single    1.404  0.020  1.404
 1DM  C2   H2    single    0.970  0.020  1.090
 1DM  O2   HO2   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
 1DM  H212  C21  H211  107.27  3.000
 1DM  H212  C21  N20   109.41  3.000
 1DM  H211  C21  N20   111.70  3.000
 1DM  H212  C21  C22   108.86  3.000
 1DM  H211  C21  C22   109.50  3.000
 1DM  N20   C21  C22   110.03  3.000
 1DM  H222  C22  H221  107.96  3.000
 1DM  H222  C22  O22   110.39  3.000
 1DM  H221  C22  O22   107.52  3.000
 1DM  H222  C22  C21   109.16  3.000
 1DM  H221  C22  C21   110.21  3.000
 1DM  O22   C22  C21   111.51  3.000
 1DM  C23   O22  C22   110.60  3.000
 1DM  H232  C23  H231  107.99  3.000
 1DM  H232  C23  C24   108.94  3.000
 1DM  H231  C23  C24   110.04  3.000
 1DM  H232  C23  O22   110.43  3.000
 1DM  H231  C23  O22   107.52  3.000
 1DM  C24   C23  O22   111.84  3.000
 1DM  H242  C24  H241  107.20  3.000
 1DM  H242  C24  N20   111.42  3.000
 1DM  H241  C24  N20   110.53  3.000
 1DM  H242  C24  C23   109.94  3.000
 1DM  H241  C24  C23   107.65  3.000
 1DM  N20   C24  C23   109.99  3.000
 1DM  C20   N20  C24   112.88  3.000
 1DM  C20   N20  C21   111.41  3.000
 1DM  C24   N20  C21   109.52  3.000
 1DM  H202  C20  H201  107.11  3.000
 1DM  H202  C20  C19   107.42  3.000
 1DM  H201  C20  C19   109.51  3.000
 1DM  H202  C20  N20   108.18  3.000
 1DM  H201  C20  N20   111.83  3.000
 1DM  C19   C20  N20   112.53  3.000
 1DM  H19   C19  N18   108.40  3.000
 1DM  H19   C19  C30   110.09  3.000
 1DM  N18   C19  C30   107.74  3.000
 1DM  H19   C19  C20   109.65  3.000
 1DM  N18   C19  C20   110.58  3.000
 1DM  C30   C19  C20   110.33  3.000
 1DM  H302  C30  H301  106.65  3.000
 1DM  H302  C30  N19   107.73  3.000
 1DM  H301  C30  N19   112.36  3.000
 1DM  H302  C30  C19   108.61  3.000
 1DM  H301  C30  C19   108.99  3.000
 1DM  N19   C30  C19   112.26  3.000
 1DM  C28   N19  C25   110.06  3.000
 1DM  C28   N19  C30   112.79  3.000
 1DM  C25   N19  C30   111.75  3.000
 1DM  H252  C25  H251  107.19  3.000
 1DM  H252  C25  C26   108.99  3.000
 1DM  H251  C25  C26   109.64  3.000
 1DM  H252  C25  N19   109.31  3.000
 1DM  H251  C25  N19   111.52  3.000
 1DM  C26   C25  N19   110.11  3.000
 1DM  H262  C26  H261  107.92  3.000
 1DM  H262  C26  O23   110.44  3.000
 1DM  H261  C26  O23   107.53  3.000
 1DM  H262  C26  C25   109.30  3.000
 1DM  H261  C26  C25   110.07  3.000
 1DM  O23   C26  C25   111.51  3.000
 1DM  C27   O23  C26   110.70  3.000
 1DM  H272  C27  H271  107.90  3.000
 1DM  H272  C27  C28   109.12  3.000
 1DM  H271  C27  C28   110.04  3.000
 1DM  H272  C27  O23   110.43  3.000
 1DM  H271  C27  O23   107.55  3.000
 1DM  C28   C27  O23   111.71  3.000
 1DM  H282  C28  H281  107.18  3.000
 1DM  H282  C28  C27   110.05  3.000
 1DM  H281  C28  C27   108.22  3.000
 1DM  H282  C28  N19   111.35  3.000
 1DM  H281  C28  N19   109.99  3.000
 1DM  C27   C28  N19   109.96  3.000
 1DM  H18   N18  C13   119.21  3.000
 1DM  H18   N18  C19   113.68  3.000
 1DM  C13   N18  C19   123.34  3.000
 1DM  C11   C13  O17   120.52  3.000
 1DM  C11   C13  N18   115.70  3.000
 1DM  O17   C13  N18   123.78  3.000
 1DM  C10   C11  C12   120.74  3.000
 1DM  C10   C11  C13   122.01  3.000
 1DM  C12   C11  C13   117.24  3.000
 1DM  H12   C12  C7    121.63  3.000
 1DM  H12   C12  C11   118.21  3.000
 1DM  C7    C12  C11   120.15  3.000
 1DM  H10   C10  C9    120.56  3.000
 1DM  H10   C10  C11   121.49  3.000
 1DM  C9    C10  C11   117.93  3.000
 1DM  C8    C9   N14   118.55  3.000
 1DM  C8    C9   C10   122.63  3.000
 1DM  N14   C9   C10   118.82  3.000
 1DM  O16   N14  O15   124.11  3.000
 1DM  O16   N14  C9    118.03  3.000
 1DM  O15   N14  C9    117.86  3.000
 1DM  H8    C8   C7    119.53  3.000
 1DM  H8    C8   C9    121.66  3.000
 1DM  C7    C8   C9    118.81  3.000
 1DM  O1    C7   C8    115.29  3.000
 1DM  O1    C7   C12   124.98  3.000
 1DM  C8    C7   C12   119.73  3.000
 1DM  C1    O1   C7    120.01  3.000
 1DM  H1    C1   C2    109.91  3.000
 1DM  H1    C1   O5    106.39  3.000
 1DM  C2    C1   O5    111.68  3.000
 1DM  H1    C1   O1    109.80  3.000
 1DM  C2    C1   O1    107.17  3.000
 1DM  O5    C1   O1    111.91  3.000
 1DM  C5    O5   C1    115.54  3.000
 1DM  H5    C5   C4    107.12  3.000
 1DM  H5    C5   C6    107.89  3.000
 1DM  C4    C5   C6    112.59  3.000
 1DM  H5    C5   O5    110.30  3.000
 1DM  C4    C5   O5    111.40  3.000
 1DM  C6    C5   O5    107.49  3.000
 1DM  H62   C6   H61   107.13  3.000
 1DM  H62   C6   O6    111.67  3.000
 1DM  H61   C6   O6    111.83  3.000
 1DM  H62   C6   C5    107.78  3.000
 1DM  H61   C6   C5    109.81  3.000
 1DM  O6    C6   C5    108.53  3.000
 1DM  HO6   O6   C6    107.82  3.000
 1DM  H4    C4   C3    108.25  3.000
 1DM  H4    C4   O4    111.13  3.000
 1DM  C3    C4   O4    111.80  3.000
 1DM  H4    C4   C5    107.36  3.000
 1DM  C3    C4   C5    109.20  3.000
 1DM  O4    C4   C5    108.98  3.000
 1DM  HO4   O4   C4    108.10  3.000
 1DM  H3    C3   C2    109.22  3.000
 1DM  H3    C3   O3    110.72  3.000
 1DM  C2    C3   O3    111.71  3.000
 1DM  H3    C3   C4    107.81  3.000
 1DM  C2    C3   C4    109.69  3.000
 1DM  O3    C3   C4    107.60  3.000
 1DM  HO3   O3   C3    108.56  3.000
 1DM  H2    C2   O2    111.07  3.000
 1DM  H2    C2   C3    108.28  3.000
 1DM  O2    C2   C3    108.59  3.000
 1DM  H2    C2   C1    106.16  3.000
 1DM  O2    C2   C1    112.23  3.000
 1DM  C3    C2   C1    110.46  3.000
 1DM  HO2   O2   C2    108.85  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
 1DM  CONST_01  C8    C7   C12  C11     0.00   0.0  0
 1DM  CONST_02  C8    C9   C10  C11     0.00   0.0  0
 1DM  CONST_03  C9    C10  C11  C12     0.00   0.0  0
 1DM  CONST_04  C9    C8   C7   C12     0.00   0.0  0
 1DM  CONST_05  C7    C12  C11  C10     0.00   0.0  0
 1DM  CONST_06  C7    C8   C9   C10     0.00   0.0  0
 1DM  CONST_07  C7    C12  C11  C13   180.00   0.0  0
 1DM  CONST_08  C9    C10  C11  C13   180.00   0.0  0
 1DM  CONST_09  O1    C7   C12  C11   180.00   0.0  0
 1DM  CONST_10  N14   C9   C10  C11   180.00   0.0  0
 1DM  CONST_11  O1    C7   C8   C9    180.00   0.0  0
 1DM  CONST_12  C7    C8   C9   N14   180.00   0.0  0
 1DM  CONST_13  H10   C10  C11  C12   180.00   0.0  0
 1DM  CONST_14  H8    C8   C7   C12   180.00   0.0  0
 1DM  CONST_15  H12   C12  C11  C10   180.00   0.0  0
 1DM  CONST_16  O15   N14  C9   C10     0.00   0.0  0
 1DM  CONST_17  O16   N14  C9   C10   180.00   0.0  0
 1DM  CONST_18  C8    C9   N14  O15   180.00   0.0  0
 1DM  CONST_19  C8    C9   N14  O16     0.00   0.0  0
 1DM  CONST_20  C11   C13  N18  C19   180.00   0.0  0
 1DM  CONST_22  O17   C13  N18  C19     0.00   0.0  0
 1DM  Var_01    C23   C24  N20  C21    56.55  30.0  1
 1DM  Var_02    C24   N20  C21  C22   -56.96  30.0  1
 1DM  Var_03    C24   C23  O22  C22    57.16  30.0  1
 1DM  Var_04    N20   C21  C22  O22    57.79  30.0  1
 1DM  Var_05    N20   C24  C23  O22   -57.16  30.0  1
 1DM  Var_06    O23   C26  C25  N19    57.17  30.0  1
 1DM  Var_07    O23   C27  C28  N19   -57.03  30.0  1
 1DM  Var_08    C27   C28  N19  C25    55.91  30.0  1
 1DM  Var_09    C28   N19  C25  C26   -56.08  30.0  1
 1DM  Var_10    C28   C27  O23  C26    57.70  30.0  1
 1DM  Var_11    H221  C22  O22  C23  -178.30  30.0  1
 1DM  Var_12    C19   C20  N20  C21  -165.77  30.0  3
 1DM  Var_13    C25   N19  C30  C19  -167.28  30.0  3
 1DM  Var_14    C12   C11  C13  N18  -156.55  30.0  2
 1DM  Var_15    C30   C19  C20  N20    53.06  30.0  3
 1DM  Var_16    N19   C30  C19  C20   162.48  30.0  3
 1DM  Var_17    C13   N18  C19  C20    75.68  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
 1DM  chir_01  C1  O1  O5  C2  negativ
 1DM  chir_02  C5  O5  C6  C4  positiv
 1DM  chir_03  C4  O4  C5  C3  negativ
 1DM  chir_04  C3  O3  C2  C4  positiv
 1DM  chir_05  C2  O2  C1  C3  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
 1DM  plan-1  C19  0.020
 1DM  plan-1  N18  0.020
 1DM  plan-1  C13  0.020
 1DM  plan-1  O17  0.020
 1DM  plan-1  C11  0.020
 1DM  plan-1  H18  0.020
 1DM  plan-2  C13  0.020
 1DM  plan-2  C11  0.020
 1DM  plan-2  C12  0.020
 1DM  plan-2  C10  0.020
 1DM  plan-2  C9   0.020
 1DM  plan-2  N14  0.020
 1DM  plan-2  C8   0.020
 1DM  plan-2  C7   0.020
 1DM  plan-2  O1   0.020
 1DM  plan-2  H12  0.020
 1DM  plan-2  H10  0.020
 1DM  plan-2  H8   0.020
 1DM  plan-3  C9   0.020
 1DM  plan-3  N14  0.020
 1DM  plan-3  O15  0.020
 1DM  plan-3  O16  0.020

