# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 02:33:25 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: (2S,3S)-2-{[(2R,3aS,4R,5S,6S,7R,7aR)-4-(dimethylamino)-5-({(2E)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-enoyl}amino)-6,7-dihydroxyhexahydro-1,3-benzodioxol-2-yl]oxy}-3,4-dihydroxybutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[C@@H]1[C@H](NC(=O)\C(C)=C\c2ccc(cc2)N(C)C)[C@H](O)[C@@H](O)[C@H]3O[C@@H](O[C@@H]13)O[C@@H]([C@@H](O)CO)C(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
 5D6  5D6  '(2S,3S)-2-{[(2R,3aS,4R,5S,6S,7R,7aR)-4-(dimethylamino)-5-({(2E)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-enoyl}amino)-6,7-dihydroxyhexahydro-1,3-benzodioxol-2-yl]oxy}-3,4-dihydroxybutanoic acid'  ligand  74  38  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_5D6
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
 5D6  O3   O  O2     0  -0.502  -3.5948  -1.4401  -1.0017
 5D6  O5   O  O      0  -0.494   2.5131  -2.8381   0.1940
 5D6  C9   C  C      0   0.553   2.1901  -1.6663   0.0536
 5D6  C10  C  C      0  -0.071   3.1865  -0.5627  -0.1224
 5D6  C20  C  CH3    0  -0.804   2.7066   0.7815  -0.5914
 5D6  C11  C  C1     0  -0.277   4.4703  -0.8774   0.1255
 5D6  C12  C  CR6    0   0.089   5.6545  -0.0318   0.1031
 5D6  C17  C  CR16   0  -0.287   6.8960  -0.6188  -0.1712
 5D6  C16  C  CR16   0  -0.348   8.0652   0.1110  -0.2210
 5D6  C15  C  CR6    0   0.391   8.0642   1.4989   0.0318
 5D6  N2   N  NT     0  -0.500   9.2079   2.2338  -0.0226
 5D6  C19  C  CH3    0  -0.537   9.1796   3.6425   0.2945
 5D6  C18  C  CH3    0  -0.538  10.4679   1.5900  -0.3104
 5D6  C14  C  CR16   0  -0.343   6.8242   2.0855   0.3593
 5D6  C13  C  CR16   0  -0.301   5.6634   1.3388   0.3877
 5D6  N1   N  NH1    0  -0.665   0.8968  -1.2646   0.0612
 5D6  C8   C  CH1    0  -0.176  -0.2188  -2.1531   0.2985
 5D6  C21  C  CH1    0   0.083  -0.8278  -2.6894  -0.9972
 5D6  O6   O  OH1    0  -0.665   0.1447  -3.4359  -1.6775
 5D6  C22  C  CH1    0  -0.018  -1.3307  -1.5402  -1.8529
 5D6  O7   O  OH1    0  -0.670  -1.8378  -2.0689  -3.0553
 5D6  C3   C  CH1    0  -0.067  -2.3739  -0.7233  -1.1201
 5D6  C5   C  CH1    0  -0.058  -1.2984  -1.4515   1.1453
 5D6  N    N  NT     0  -0.417  -0.6976  -0.8625   2.3361
 5D6  C7   C  CH3    0  -0.519  -1.6303  -0.1292   3.1758
 5D6  C6   C  CH3    0  -0.536   0.0131  -1.8403   3.1408
 5D6  C4   C  CH1    0  -0.001  -2.0763  -0.3849   0.3437
 5D6  O4   O  O2     0  -0.522  -3.3889  -0.2499   0.8726
 5D6  C2   C  CH1    0   0.520  -4.3167  -0.7805  -0.0328
 5D6  O2   O  O2     0  -0.505  -5.0338   0.2262  -0.6519
 5D6  C1   C  CH1    0  -0.159  -5.9090   0.9685   0.1724
 5D6  C    C  C      0   0.451  -7.3297   0.3556   0.1678
 5D6  O1   O  O      0  -0.562  -7.4597  -0.8119  -0.2096
 5D6  O    O  OC    -1  -0.614  -8.2449   1.1144   0.5865
 5D6  C23  C  CH1    0   0.009  -5.8885   2.4286  -0.3138
 5D6  O8   O  OH1    0  -0.711  -6.7544   3.2124   0.4660
 5D6  C24  C  CH2    0  -0.150  -4.4904   3.0117  -0.2203
 5D6  O9   O  OH1    0  -0.676  -4.5247   4.3384  -0.6994
 5D6  H1   H  HCH3   0   0.252   2.3115   1.3994   0.2202
 5D6  H2   H  HCH3   0   0.268   3.5094   1.3469  -1.0601
 5D6  H3   H  HCH3   0   0.255   1.9159   0.6787  -1.3364
 5D6  H4   H  H      0   0.250   4.6694  -1.9181   0.3622
 5D6  H5   H  HCR6   0   0.250   6.9464  -1.6849  -0.3612
 5D6  H6   H  HCR6   0   0.268   8.9856  -0.4072  -0.4508
 5D6  H7   H  HCH3   0   0.234   8.8644   3.8307   1.3250
 5D6  H8   H  HCH3   0   0.258  10.1754   4.0583   0.1714
 5D6  H9   H  HCH3   0   0.237   8.5079   4.1952  -0.3672
 5D6  H10  H  HCH3   0   0.237  10.4581   1.0942  -1.2845
 5D6  H11  H  HCH3   0   0.258  11.2564   2.3363  -0.3303
 5D6  H12  H  HCH3   0   0.234  10.7361   0.8428   0.4425
 5D6  H13  H  HCR6   0   0.268   6.7602   3.1358   0.6061
 5D6  H14  H  HCR6   0   0.262   4.7510   1.8394   0.6815
 5D6  H15  H  HNH1   0   0.397   0.7265  -0.2831   0.2077
 5D6  H16  H  HCH1   0   0.284   0.1404  -3.0225   0.8526
 5D6  H17  H  HCH1   0   0.212  -1.6812  -3.3259  -0.7151
 5D6  H18  H  HOH1   0   0.447  -0.2206  -3.6646  -2.5395
 5D6  H19  H  HCH1   0   0.233  -0.4821  -0.8721  -2.0516
 5D6  H20  H  HOH1   0   0.461  -1.7639  -1.4031  -3.7455
 5D6  H21  H  HCH1   0   0.262  -2.5405   0.2094  -1.6758
 5D6  H22  H  HCH1   0   0.232  -2.0216  -2.2432   1.4106
 5D6  H24  H  HCH3   0   0.196  -2.4620  -0.7433   3.5494
 5D6  H25  H  HCH3   0   0.233  -1.0883   0.2557   4.0395
 5D6  H26  H  HCH3   0   0.241  -2.0514   0.7299   2.6589
 5D6  H27  H  HCH3   0   0.243   0.8862  -2.2349   2.6241
 5D6  H28  H  HCH3   0   0.240   0.3769  -1.3586   4.0477
 5D6  H29  H  HCH3   0   0.201  -0.6144  -2.6913   3.4463
 5D6  H30  H  HCH1   0   0.260  -1.5595   0.5771   0.4144
 5D6  H31  H  HCH1   0   0.231  -4.9788  -1.4813   0.4867
 5D6  H32  H  HCH1   0   0.236  -5.5607   0.9782   1.2162
 5D6  H34  H  HCH1   0   0.186  -6.1933   2.4375  -1.3753
 5D6  H35  H  HOH1   0   0.438  -7.5224   2.6151   0.6333
 5D6  H36  H  HCH2   0   0.181  -4.1576   2.9667   0.8276
 5D6  H37  H  HCH2   0   0.202  -3.7987   2.3975  -0.8051
 5D6  H38  H  HOH1   0   0.453  -3.6203   4.6598  -0.7421

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
 5D6  C19  N2   single    1.444  0.020  1.444
 5D6  C20  C10  single    1.502  0.020  1.502
 5D6  O5   C9   double    1.224  0.020  1.224
 5D6  C16  C17  aromatic  1.379  0.020  1.379
 5D6  C16  C15  aromatic  1.411  0.020  1.411
 5D6  C10  C9   single    1.497  0.020  1.497
 5D6  C10  C11  double    1.345  0.020  1.345
 5D6  C9   N1   single    1.354  0.020  1.354
 5D6  C17  C12  aromatic  1.400  0.020  1.400
 5D6  N2   C15  single    1.360  0.020  1.360
 5D6  N2   C18  single    1.444  0.020  1.444
 5D6  C15  C14  aromatic  1.410  0.020  1.410
 5D6  O6   C21  single    1.402  0.020  1.402
 5D6  C12  C11  single    1.455  0.020  1.455
 5D6  C12  C13  aromatic  1.400  0.020  1.400
 5D6  C14  C13  aromatic  1.380  0.020  1.380
 5D6  N1   C8   single    1.446  0.020  1.446
 5D6  C8   C21  single    1.529  0.020  1.529
 5D6  C8   C5   single    1.541  0.020  1.541
 5D6  C21  C22  single    1.518  0.020  1.518
 5D6  C5   N    single    1.458  0.020  1.458
 5D6  C5   C4   single    1.544  0.020  1.544
 5D6  N    C7   single    1.453  0.020  1.453
 5D6  N    C6   single    1.452  0.020  1.452
 5D6  C22  O7   single    1.408  0.020  1.408
 5D6  C22  C3   single    1.514  0.020  1.514
 5D6  C4   C3   single    1.532  0.020  1.532
 5D6  C4   O4   single    1.422  0.020  1.422
 5D6  C3   O3   single    1.421  0.020  1.421
 5D6  O3   C2   single    1.377  0.020  1.377
 5D6  C2   O4   single    1.401  0.020  1.401
 5D6  C2   O2   single    1.382  0.020  1.382
 5D6  O1   C    deloc     1.234  0.020  1.234
 5D6  O    C    deloc     1.260  0.020  1.260
 5D6  C    C1   single    1.547  0.020  1.547
 5D6  C1   O2   single    1.413  0.020  1.413
 5D6  C1   C23  single    1.539  0.020  1.539
 5D6  C23  O8   single    1.404  0.020  1.404
 5D6  C23  C24  single    1.518  0.020  1.518
 5D6  C24  O9   single    1.411  0.020  1.411
 5D6  C20  H1   single    0.970  0.020  1.090
 5D6  C20  H2   single    0.970  0.020  1.090
 5D6  C20  H3   single    0.970  0.020  1.090
 5D6  C11  H4   single    0.930  0.020  1.080
 5D6  C17  H5   single    0.930  0.020  1.080
 5D6  C16  H6   single    0.930  0.020  1.080
 5D6  C19  H7   single    0.970  0.020  1.090
 5D6  C19  H8   single    0.970  0.020  1.090
 5D6  C19  H9   single    0.970  0.020  1.090
 5D6  C18  H10  single    0.970  0.020  1.090
 5D6  C18  H11  single    0.970  0.020  1.090
 5D6  C18  H12  single    0.970  0.020  1.090
 5D6  C14  H13  single    0.930  0.020  1.080
 5D6  C13  H14  single    0.930  0.020  1.080
 5D6  N1   H15  single    0.890  0.020  1.040
 5D6  C8   H16  single    0.970  0.020  1.090
 5D6  C21  H17  single    0.970  0.020  1.090
 5D6  O6   H18  single    0.850  0.020  0.980
 5D6  C22  H19  single    0.970  0.020  1.090
 5D6  O7   H20  single    0.850  0.020  0.980
 5D6  C3   H21  single    0.970  0.020  1.090
 5D6  C5   H22  single    0.970  0.020  1.090
 5D6  C7   H24  single    0.970  0.020  1.090
 5D6  C7   H25  single    0.970  0.020  1.090
 5D6  C7   H26  single    0.970  0.020  1.090
 5D6  C6   H27  single    0.970  0.020  1.090
 5D6  C6   H28  single    0.970  0.020  1.090
 5D6  C6   H29  single    0.970  0.020  1.090
 5D6  C4   H30  single    0.970  0.020  1.090
 5D6  C2   H31  single    0.970  0.020  1.090
 5D6  C1   H32  single    0.970  0.020  1.090
 5D6  C23  H34  single    0.970  0.020  1.090
 5D6  O8   H35  single    0.850  0.020  0.980
 5D6  C24  H36  single    0.970  0.020  1.090
 5D6  C24  H37  single    0.970  0.020  1.090
 5D6  O9   H38  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
 5D6  C2   O3   C3   105.52  3.000
 5D6  N1   C9   C10  114.68  3.000
 5D6  N1   C9   O5   122.37  3.000
 5D6  C10  C9   O5   122.94  3.000
 5D6  C11  C10  C20  124.88  3.000
 5D6  C11  C10  C9   116.18  3.000
 5D6  C20  C10  C9   118.92  3.000
 5D6  H3   C20  H2   106.83  3.000
 5D6  H3   C20  H1   107.34  3.000
 5D6  H2   C20  H1   107.01  3.000
 5D6  H3   C20  C10  111.12  3.000
 5D6  H2   C20  C10  111.33  3.000
 5D6  H1   C20  C10  112.90  3.000
 5D6  H4   C11  C12  114.27  3.000
 5D6  H4   C11  C10  116.07  3.000
 5D6  C12  C11  C10  129.65  3.000
 5D6  C13  C12  C17  116.39  3.000
 5D6  C13  C12  C11  124.82  3.000
 5D6  C17  C12  C11  118.74  3.000
 5D6  H5   C17  C16  118.33  3.000
 5D6  H5   C17  C12  119.20  3.000
 5D6  C16  C17  C12  122.47  3.000
 5D6  H6   C16  C15  120.68  3.000
 5D6  H6   C16  C17  118.42  3.000
 5D6  C15  C16  C17  120.90  3.000
 5D6  C14  C15  N2   121.58  3.000
 5D6  C14  C15  C16  116.83  3.000
 5D6  N2   C15  C16  121.58  3.000
 5D6  C18  N2   C19  119.72  3.000
 5D6  C18  N2   C15  120.04  3.000
 5D6  C19  N2   C15  120.11  3.000
 5D6  H9   C19  H8   107.53  3.000
 5D6  H9   C19  H7   107.83  3.000
 5D6  H8   C19  H7   107.76  3.000
 5D6  H9   C19  N2   111.86  3.000
 5D6  H8   C19  N2   109.30  3.000
 5D6  H7   C19  N2   112.35  3.000
 5D6  H12  C18  H11  107.69  3.000
 5D6  H12  C18  H10  107.80  3.000
 5D6  H11  C18  H10  107.58  3.000
 5D6  H12  C18  N2   112.41  3.000
 5D6  H11  C18  N2   109.32  3.000
 5D6  H10  C18  N2   111.84  3.000
 5D6  H13  C14  C13  118.10  3.000
 5D6  H13  C14  C15  120.62  3.000
 5D6  C13  C14  C15  121.28  3.000
 5D6  H14  C13  C14  117.69  3.000
 5D6  H14  C13  C12  120.20  3.000
 5D6  C14  C13  C12  122.06  3.000
 5D6  H15  N1   C8   116.40  3.000
 5D6  H15  N1   C9   116.84  3.000
 5D6  C8   N1   C9   123.75  3.000
 5D6  H16  C8   C5   108.31  3.000
 5D6  H16  C8   C21  106.37  3.000
 5D6  C5   C8   C21  110.27  3.000
 5D6  H16  C8   N1   108.59  3.000
 5D6  C5   C8   N1   110.55  3.000
 5D6  C21  C8   N1   112.57  3.000
 5D6  H17  C21  C22  108.97  3.000
 5D6  H17  C21  O6   110.73  3.000
 5D6  C22  C21  O6   111.05  3.000
 5D6  H17  C21  C8   107.12  3.000
 5D6  C22  C21  C8   110.12  3.000
 5D6  O6   C21  C8   108.77  3.000
 5D6  H18  O6   C21  107.31  3.000
 5D6  H19  C22  C3   106.96  3.000
 5D6  H19  C22  O7   110.62  3.000
 5D6  C3   C22  O7   111.57  3.000
 5D6  H19  C22  C21  107.85  3.000
 5D6  C3   C22  C21  111.33  3.000
 5D6  O7   C22  C21  108.45  3.000
 5D6  H20  O7   C22  108.98  3.000
 5D6  H21  C3   C4   108.99  3.000
 5D6  H21  C3   C22  108.53  3.000
 5D6  C4   C3   C22  116.61  3.000
 5D6  H21  C3   O3   109.89  3.000
 5D6  C4   C3   O3   101.47  3.000
 5D6  C22  C3   O3   111.11  3.000
 5D6  H22  C5   C4   106.85  3.000
 5D6  H22  C5   N    111.30  3.000
 5D6  C4   C5   N    110.64  3.000
 5D6  H22  C5   C8   105.33  3.000
 5D6  C4   C5   C8   112.46  3.000
 5D6  N    C5   C8   110.12  3.000
 5D6  C6   N    C7   109.49  3.000
 5D6  C6   N    C5   112.47  3.000
 5D6  C7   N    C5   114.28  3.000
 5D6  H26  C7   H25  106.87  3.000
 5D6  H26  C7   H24  108.05  3.000
 5D6  H25  C7   H24  107.71  3.000
 5D6  H26  C7   N    111.86  3.000
 5D6  H25  C7   N    108.48  3.000
 5D6  H24  C7   N    113.58  3.000
 5D6  H29  C6   H28  107.53  3.000
 5D6  H29  C6   H27  107.99  3.000
 5D6  H28  C6   H27  106.71  3.000
 5D6  H29  C6   N    113.29  3.000
 5D6  H28  C6   N    109.08  3.000
 5D6  H27  C6   N    111.94  3.000
 5D6  H30  C4   O4   109.18  3.000
 5D6  H30  C4   C5   109.61  3.000
 5D6  O4   C4   C5   109.73  3.000
 5D6  H30  C4   C3   110.35  3.000
 5D6  O4   C4   C3   101.37  3.000
 5D6  C5   C4   C3   116.19  3.000
 5D6  C2   O4   C4   109.58  3.000
 5D6  H31  C2   O2   111.40  3.000
 5D6  H31  C2   O4   109.64  3.000
 5D6  O2   C2   O4   110.93  3.000
 5D6  H31  C2   O3   110.14  3.000
 5D6  O2   C2   O3   107.80  3.000
 5D6  O4   C2   O3   106.80  3.000
 5D6  C1   O2   C2   116.27  3.000
 5D6  H32  C1   C23  106.69  3.000
 5D6  H32  C1   C    107.28  3.000
 5D6  C23  C1   C    112.77  3.000
 5D6  H32  C1   O2   111.22  3.000
 5D6  C23  C1   O2   107.81  3.000
 5D6  C    C1   O2   111.03  3.000
 5D6  O    C    O1   126.49  3.000
 5D6  O    C    C1   115.29  3.000
 5D6  O1   C    C1   118.20  3.000
 5D6  H34  C23  C24  108.08  3.000
 5D6  H34  C23  O8   111.04  3.000
 5D6  C24  C23  O8   108.63  3.000
 5D6  H34  C23  C1   107.91  3.000
 5D6  C24  C23  C1   110.93  3.000
 5D6  O8   C23  C1   110.23  3.000
 5D6  H35  O8   C23  103.65  3.000
 5D6  H37  C24  H36  107.15  3.000
 5D6  H37  C24  O9   111.20  3.000
 5D6  H36  C24  O9   111.66  3.000
 5D6  H37  C24  C23  109.49  3.000
 5D6  H36  C24  C23  108.76  3.000
 5D6  O9   C24  C23  108.54  3.000
 5D6  H38  O9   C24  107.86  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
 5D6  CONST_01  C15  C16  C17  C12     0.00   0.0  0
 5D6  CONST_02  C15  C14  C13  C12     0.00   0.0  0
 5D6  CONST_03  C14  C15  C16  C17     0.00   0.0  0
 5D6  CONST_04  C14  C13  C12  C17     0.00   0.0  0
 5D6  CONST_05  C13  C12  C17  C16     0.00   0.0  0
 5D6  CONST_06  C13  C14  C15  C16     0.00   0.0  0
 5D6  CONST_07  C16  C17  C12  C11   180.00   0.0  0
 5D6  CONST_08  C14  C13  C12  C11   180.00   0.0  0
 5D6  CONST_09  N2   C15  C16  C17   180.00   0.0  0
 5D6  CONST_10  C13  C14  C15  N2    180.00   0.0  0
 5D6  CONST_11  H6   C16  C17  C12   180.00   0.0  0
 5D6  CONST_12  H13  C14  C13  C12   180.00   0.0  0
 5D6  CONST_13  H14  C13  C12  C17   180.00   0.0  0
 5D6  CONST_14  H5   C17  C16  C15   180.00   0.0  0
 5D6  CONST_15  C19  N2   C15  C16   180.00   0.0  0
 5D6  CONST_16  C18  N2   C15  C16     0.00   0.0  0
 5D6  CONST_17  C14  C15  N2   C19     0.00   0.0  0
 5D6  CONST_18  C14  C15  N2   C18   180.00   0.0  0
 5D6  CONST_19  C8   N1   C9   O5      0.00   0.0  0
 5D6  CONST_20  C8   N1   C9   C10   180.00   0.0  0
 5D6  Var_01    C17  C12  C11  C10  -152.98  30.0  3
 5D6  Var_02    C12  C11  C10  C9   -177.09   0.0  2
 5D6  Var_03    H7   C19  N2   C15    61.83  30.0  3
 5D6  Var_04    H10  C18  N2   C15    59.88  30.0  3
 5D6  Var_05    H24  C7   N    C5     59.47  30.0  3
 5D6  Var_06    H27  C6   N    C5     66.16  30.0  3
 5D6  Var_07    C20  C10  C9   O5    166.42  30.0  2
 5D6  Var_08    H1   C20  C10  C9     82.92  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
 5D6  chir_01  C8   N1  C21  C5   positiv
 5D6  chir_02  C21  O6  C8   C22  negativ
 5D6  chir_03  C22  O7  C21  C3   positiv
 5D6  chir_04  C3   O3  C4   C22  negativ
 5D6  chir_05  C5   N   C4   C8   negativ
 5D6  chir_06  C4   O4  C3   C5   positiv
 5D6  chir_07  C2   O3  O4   O2   negativ
 5D6  chir_08  C1   O2  C23  C    negativ
 5D6  chir_09  C23  O8  C1   C24  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
 5D6  plan-1  C11  0.020
 5D6  plan-1  C12  0.020
 5D6  plan-1  C17  0.020
 5D6  plan-1  C16  0.020
 5D6  plan-1  C15  0.020
 5D6  plan-1  N2   0.020
 5D6  plan-1  C14  0.020
 5D6  plan-1  C13  0.020
 5D6  plan-1  H5   0.020
 5D6  plan-1  H6   0.020
 5D6  plan-1  H13  0.020
 5D6  plan-1  H14  0.020
 5D6  plan-2  O5   0.020
 5D6  plan-2  C9   0.020
 5D6  plan-2  C10  0.020
 5D6  plan-2  N1   0.020
 5D6  plan-2  C8   0.020
 5D6  plan-2  H15  0.020
 5D6  plan-3  C15  0.020
 5D6  plan-3  N2   0.020
 5D6  plan-3  C19  0.020
 5D6  plan-3  C18  0.020
 5D6  plan-4  C1   0.020
 5D6  plan-4  C    0.020
 5D6  plan-4  O1   0.020
 5D6  plan-4  O    0.020
 5D6  plan-5  C9   0.020
 5D6  plan-5  C10  0.020
 5D6  plan-5  C20  0.020
 5D6  plan-5  C11  0.020
 5D6  plan-5  C12  0.020
 5D6  plan-5  H4   0.020

