# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 23:20:19 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: (5R)-1,3-dioxepan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3CCOCOC3
#
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
 G55  G55  '(5R)-1,3-dioxepan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate'  ligand  76  38  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G55
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
 G55  C2    C  CR6   0   0.404   3.0647  -3.7853  -0.1709
 G55  O39   O  O2    0  -0.459   2.6759  -5.0288   0.1284
 G55  C40   C  CH3   0  -0.442   3.4223  -5.7690   1.0787
 G55  C3    C  CR16  0  -0.332   2.2989  -3.1115  -1.1286
 G55  C4    C  CR16  0  -0.235   2.6228  -1.8243  -1.5001
 G55  C5    C  CR6   0  -0.215   3.7158  -1.1875  -0.9166
 G55  C6    C  CR16  0  -0.222   4.4909  -1.8560   0.0203
 G55  C7    C  CR16  0  -0.374   4.1674  -3.1489   0.4000
 G55  S8    S  S     0   1.378   4.1099   0.4780  -1.3577
 G55  O9    O  OS    0  -0.650   5.5577   0.6029  -1.2848
 G55  O10   O  OS    0  -0.654   3.4203   0.7675  -2.6066
 G55  N11   N  N     0  -0.583   3.4852   1.4741  -0.2124
 G55  C12   C  CH2   0  -0.280   4.2342   1.6891   1.0279
 G55  C13   C  CH1   0  -0.231   5.2374   2.8403   0.9791
 G55  C14   C  CH3   0  -0.663   4.5923   4.1472   0.5363
 G55  C15   C  CH3   0  -0.660   5.8764   2.9844   2.3565
 G55  C16   C  CH2   0  -0.350   2.0908   1.8883  -0.2901
 G55  C17   C  CH1   0   0.024   1.0822   0.9066   0.3088
 G55  O18   O  OH1   0  -0.653   1.2408   0.7331   1.6988
 G55  C19   C  CH1   0  -0.100  -0.3563   1.2892  -0.0656
 G55  N20   N  NH1   0  -0.659  -1.2551   0.2897   0.4636
 G55  C21   C  C     0   0.765  -2.3628  -0.1053  -0.1974
 G55  O22   O  O     0  -0.502  -2.5845   0.0762  -1.3743
 G55  O23   O  O2    0  -0.500  -3.1848  -0.7665   0.6313
 G55  C24   C  CH1   0   0.030  -4.4789  -1.1397   0.1501
 G55  C25   C  CH2   0  -0.197  -4.3686  -2.5549  -0.4213
 G55  O26   O  O2    0  -0.482  -5.5598  -3.0219  -1.0060
 G55  C27   C  CH2   0   0.045  -6.6633  -3.1170  -0.1543
 G55  O28   O  O2    0  -0.490  -7.3316  -1.9054  -0.0235
 G55  C29   C  CH2   0  -0.160  -6.8928  -0.9970   0.9741
 G55  C30   C  CH2   0  -0.562  -5.4185  -1.0627   1.3454
 G55  C32   C  CH2   0  -0.552  -0.7602   2.6990   0.4093
 G55  C33   C  CR16  0  -0.311  -3.2021   2.7127   1.0202
 G55  C34   C  CR16  0  -0.236  -4.5394   2.9117   0.7026
 G55  C35   C  CR16  0  -0.269  -4.8912   3.4064  -0.5458
 G55  C36   C  CR16  0  -0.242  -3.8978   3.7077  -1.4689
 G55  C37   C  CR16  0  -0.290  -2.5640   3.5016  -1.1487
 G55  C38   C  CR6   0   0.140  -2.1993   2.9969   0.0967
 G55  H40   H  HCH3  0   0.235   3.4199  -5.2877   2.0593
 G55  H40A  H  HCH3  0   0.266   2.9376  -6.7380   1.1616
 G55  H40B  H  HCH3  0   0.236   4.4554  -5.9161   0.7557
 G55  H3    H  HCR6  0   0.279   1.4525  -3.6108  -1.5822
 G55  H4    H  HCR6  0   0.291   2.0230  -1.3254  -2.2497
 G55  H6    H  HCR6  0   0.283   5.3619  -1.3888   0.4594
 G55  H7    H  HCR6  0   0.294   4.7903  -3.6430   1.1325
 G55  H12   H  HCH2  0   0.248   3.5020   1.8834   1.8117
 G55  H12A  H  HCH2  0   0.256   4.7383   0.7700   1.3370
 G55  H13   H  HCH1  0   0.233   6.0198   2.5846   0.2610
 G55  H14   H  HCH3  0   0.232   4.1683   4.0719  -0.4659
 G55  H14A  H  HCH3  0   0.212   3.7935   4.4494   1.2189
 G55  H14B  H  HCH3  0   0.234   5.3281   4.9525   0.5176
 G55  H15   H  HCH3  0   0.228   6.3674   2.0618   2.6724
 G55  H15A  H  HCH3  0   0.233   6.6275   3.7749   2.3589
 G55  H15B  H  HCH3  0   0.216   5.1268   3.2367   3.1107
 G55  H16   H  HCH2  0   0.271   2.0266   2.8554   0.2147
 G55  H16A  H  HCH2  0   0.280   1.8306   2.0846  -1.3306
 G55  H17   H  HCH1  0   0.255   1.2554  -0.0845  -0.1170
 G55  HO18  H  HOH1  0   0.449   1.1583   1.5849   2.1409
 G55  H19   H  HCH1  0   0.273  -0.4290   1.2567  -1.1541
 G55  HN20  H  HNH1  0   0.391  -1.2278   0.1404   1.4613
 G55  H24   H  HCH1  0   0.249  -4.8009  -0.4428  -0.6296
 G55  H25   H  HCH2  0   0.245  -3.6149  -2.5776  -1.2100
 G55  H25A  H  HCH2  0   0.213  -4.0356  -3.2287   0.3812
 G55  H27   H  HCH2  0   0.239  -7.3607  -3.8042  -0.6342
 G55  H27A  H  HCH2  0   0.197  -6.3708  -3.5366   0.8194
 G55  H29   H  HCH2  0   0.225  -7.1198  -0.0011   0.5869
 G55  H29A  H  HCH2  0   0.226  -7.4857  -1.1285   1.8857
 G55  H30   H  HCH2  0   0.252  -5.2201  -1.8936   2.0286
 G55  H30A  H  HCH2  0   0.271  -5.2078  -0.1502   1.9090
 G55  H32   H  HCH2  0   0.247  -0.5993   2.7897   1.4878
 G55  H32A  H  HCH2  0   0.269  -0.1172   3.4389  -0.0720
 G55  H34   H  HCR6  0   0.249  -5.3065   2.6839   1.4320
 G55  H35   H  HCR6  0   0.252  -5.9325   3.5623  -0.7967
 G55  H36   H  HCR6  0   0.251  -4.1646   4.1023  -2.4411
 G55  H37   H  HCR6  0   0.243  -1.7957   3.7306  -1.8789
 G55  H33   H  HCR6  0   0.249  -2.9346   2.3323   1.9991

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
 G55  C2   O39   single    1.337  0.020  1.337
 G55  C2   C3    aromatic  1.399  0.020  1.399
 G55  C2   C7    aromatic  1.395  0.020  1.395
 G55  O39  C40   single    1.417  0.020  1.417
 G55  C3   C4    aromatic  1.378  0.020  1.378
 G55  C4   C5    aromatic  1.393  0.020  1.393
 G55  C5   C6    aromatic  1.388  0.020  1.388
 G55  C5   S8    single    1.767  0.020  1.767
 G55  C6   C7    aromatic  1.386  0.020  1.386
 G55  S8   O9    double    1.455  0.020  1.455
 G55  S8   O10   double    1.456  0.020  1.456
 G55  S8   N11   single    1.641  0.020  1.641
 G55  N11  C12   single    1.465  0.020  1.465
 G55  N11  C16   single    1.457  0.020  1.457
 G55  C12  C13   single    1.528  0.020  1.528
 G55  C13  C14   single    1.523  0.020  1.523
 G55  C13  C15   single    1.525  0.020  1.525
 G55  C16  C17   single    1.530  0.020  1.530
 G55  C17  O18   single    1.410  0.020  1.410
 G55  C17  C19   single    1.535  0.020  1.535
 G55  C19  N20   single    1.445  0.020  1.445
 G55  C19  C32   single    1.541  0.020  1.541
 G55  N20  C21   single    1.349  0.020  1.349
 G55  C21  O22   double    1.211  0.020  1.211
 G55  C21  O23   single    1.341  0.020  1.341
 G55  O23  C24   single    1.430  0.020  1.430
 G55  C24  C25   single    1.530  0.020  1.530
 G55  C24  C30   single    1.522  0.020  1.522
 G55  C25  O26   single    1.407  0.020  1.407
 G55  O26  C27   single    1.397  0.020  1.397
 G55  C27  O28   single    1.390  0.020  1.390
 G55  O28  C29   single    1.419  0.020  1.419
 G55  C29  C30   single    1.522  0.020  1.522
 G55  C32  C38   single    1.503  0.020  1.503
 G55  C33  C34   aromatic  1.389  0.020  1.389
 G55  C33  C38   aromatic  1.393  0.020  1.393
 G55  C34  C35   aromatic  1.388  0.020  1.388
 G55  C35  C36   aromatic  1.389  0.020  1.389
 G55  C36  C37   aromatic  1.387  0.020  1.387
 G55  C37  C38   aromatic  1.392  0.020  1.392
 G55  C40  H40   single    0.970  0.020  1.090
 G55  C40  H40A  single    0.970  0.020  1.090
 G55  C40  H40B  single    0.970  0.020  1.090
 G55  C3   H3    single    0.930  0.020  1.080
 G55  C4   H4    single    0.930  0.020  1.080
 G55  C6   H6    single    0.930  0.020  1.080
 G55  C7   H7    single    0.930  0.020  1.080
 G55  C12  H12   single    0.970  0.020  1.090
 G55  C12  H12A  single    0.970  0.020  1.090
 G55  C13  H13   single    0.970  0.020  1.090
 G55  C14  H14   single    0.970  0.020  1.090
 G55  C14  H14A  single    0.970  0.020  1.090
 G55  C14  H14B  single    0.970  0.020  1.090
 G55  C15  H15   single    0.970  0.020  1.090
 G55  C15  H15A  single    0.970  0.020  1.090
 G55  C15  H15B  single    0.970  0.020  1.090
 G55  C16  H16   single    0.970  0.020  1.090
 G55  C16  H16A  single    0.970  0.020  1.090
 G55  C17  H17   single    0.970  0.020  1.090
 G55  O18  HO18  single    0.850  0.020  0.980
 G55  C19  H19   single    0.970  0.020  1.090
 G55  N20  HN20  single    0.890  0.020  1.040
 G55  C24  H24   single    0.970  0.020  1.090
 G55  C25  H25   single    0.970  0.020  1.090
 G55  C25  H25A  single    0.970  0.020  1.090
 G55  C27  H27   single    0.970  0.020  1.090
 G55  C27  H27A  single    0.970  0.020  1.090
 G55  C29  H29   single    0.970  0.020  1.090
 G55  C29  H29A  single    0.970  0.020  1.090
 G55  C30  H30   single    0.970  0.020  1.090
 G55  C30  H30A  single    0.970  0.020  1.090
 G55  C32  H32   single    0.970  0.020  1.090
 G55  C32  H32A  single    0.970  0.020  1.090
 G55  C33  H33   single    0.930  0.020  1.080
 G55  C34  H34   single    0.930  0.020  1.080
 G55  C35  H35   single    0.930  0.020  1.080
 G55  C36  H36   single    0.930  0.020  1.080
 G55  C37  H37   single    0.930  0.020  1.080

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
 G55  C7    C2   C3    119.53  3.000
 G55  C7    C2   O39   124.23  3.000
 G55  C3    C2   O39   116.24  3.000
 G55  C40   O39  C2    118.87  3.000
 G55  H40B  C40  H40A  108.92  3.000
 G55  H40B  C40  H40   109.07  3.000
 G55  H40A  C40  H40   108.87  3.000
 G55  H40B  C40  O39   111.73  3.000
 G55  H40A  C40  O39   106.39  3.000
 G55  H40   C40  O39   111.76  3.000
 G55  H3    C3   C4    120.11  3.000
 G55  H3    C3   C2    119.52  3.000
 G55  C4    C3   C2    120.37  3.000
 G55  H4    C4   C5    120.95  3.000
 G55  H4    C4   C3    119.15  3.000
 G55  C5    C4   C3    119.89  3.000
 G55  S8    C5   C6    119.87  3.000
 G55  S8    C5   C4    120.08  3.000
 G55  C6    C5   C4    120.05  3.000
 G55  H6    C6   C7    118.67  3.000
 G55  H6    C6   C5    121.05  3.000
 G55  C7    C6   C5    120.28  3.000
 G55  H7    C7   C6    118.53  3.000
 G55  H7    C7   C2    121.61  3.000
 G55  C6    C7   C2    119.86  3.000
 G55  N11   S8   O10   107.31  3.000
 G55  N11   S8   O9    106.96  3.000
 G55  O10   S8   O9    119.83  3.000
 G55  N11   S8   C5    108.23  3.000
 G55  O10   S8   C5    107.21  3.000
 G55  O9    S8   C5    106.87  3.000
 G55  C16   N11  C12   119.53  3.000
 G55  C16   N11  S8    119.98  3.000
 G55  C12   N11  S8    119.03  3.000
 G55  H12A  C12  H12   104.85  3.000
 G55  H12A  C12  C13   109.86  3.000
 G55  H12   C12  C13   109.26  3.000
 G55  H12A  C12  N11   110.60  3.000
 G55  H12   C12  N11   106.95  3.000
 G55  C13   C12  N11   114.79  3.000
 G55  H13   C13  C15   108.40  3.000
 G55  H13   C13  C14   108.25  3.000
 G55  C15   C13  C14   111.03  3.000
 G55  H13   C13  C12   108.36  3.000
 G55  C15   C13  C12   108.51  3.000
 G55  C14   C13  C12   112.19  3.000
 G55  H14B  C14  H14A  107.42  3.000
 G55  H14B  C14  H14   107.29  3.000
 G55  H14A  C14  H14   107.98  3.000
 G55  H14B  C14  C13   110.65  3.000
 G55  H14A  C14  C13   111.42  3.000
 G55  H14   C14  C13   111.87  3.000
 G55  H15B  C15  H15A  107.67  3.000
 G55  H15B  C15  H15   107.69  3.000
 G55  H15A  C15  H15   107.59  3.000
 G55  H15B  C15  C13   110.95  3.000
 G55  H15A  C15  C13   111.05  3.000
 G55  H15   C15  C13   111.71  3.000
 G55  H16A  C16  H16   105.51  3.000
 G55  H16A  C16  C17   109.38  3.000
 G55  H16   C16  C17   110.39  3.000
 G55  H16A  C16  N11   109.30  3.000
 G55  H16   C16  N11   106.45  3.000
 G55  C17   C16  N11   115.33  3.000
 G55  H17   C17  C19   106.24  3.000
 G55  H17   C17  O18   104.76  3.000
 G55  C19   C17  O18   112.12  3.000
 G55  H17   C17  C16   108.97  3.000
 G55  C19   C17  C16   111.25  3.000
 G55  O18   C17  C16   113.01  3.000
 G55  HO18  O18  C17   109.52  3.000
 G55  H19   C19  C32   108.49  3.000
 G55  H19   C19  N20   107.65  3.000
 G55  C32   C19  N20   110.91  3.000
 G55  H19   C19  C17   107.35  3.000
 G55  C32   C19  C17   113.48  3.000
 G55  N20   C19  C17   108.74  3.000
 G55  HN20  N20  C21   117.59  3.000
 G55  HN20  N20  C19   116.60  3.000
 G55  C21   N20  C19   122.28  3.000
 G55  O23   C21  O22   124.19  3.000
 G55  O23   C21  N20   110.17  3.000
 G55  O22   C21  N20   125.62  3.000
 G55  C24   O23  C21   118.37  3.000
 G55  H24   C24  C30   110.22  3.000
 G55  H24   C24  C25   110.13  3.000
 G55  C30   C24  C25   112.61  3.000
 G55  H24   C24  O23   109.87  3.000
 G55  C30   C24  O23   106.33  3.000
 G55  C25   C24  O23   107.56  3.000
 G55  H25A  C25  H25   107.80  3.000
 G55  H25A  C25  O26   110.87  3.000
 G55  H25   C25  O26   106.11  3.000
 G55  H25A  C25  C24   108.43  3.000
 G55  H25   C25  C24   109.82  3.000
 G55  O26   C25  C24   113.65  3.000
 G55  C27   O26  C25   115.98  3.000
 G55  H27A  C27  H27   108.62  3.000
 G55  H27A  C27  O28   112.16  3.000
 G55  H27   C27  O28   106.46  3.000
 G55  H27A  C27  O26   110.83  3.000
 G55  H27   C27  O26   106.24  3.000
 G55  O28   C27  O26   112.20  3.000
 G55  C29   O28  C27   118.40  3.000
 G55  H29A  C29  H29   106.98  3.000
 G55  H29A  C29  C30   108.43  3.000
 G55  H29   C29  C30   109.10  3.000
 G55  H29A  C29  O28   109.93  3.000
 G55  H29   C29  O28   105.68  3.000
 G55  C30   C29  O28   116.33  3.000
 G55  H30A  C30  H30   106.09  3.000
 G55  H30A  C30  C29   106.05  3.000
 G55  H30   C30  C29   111.16  3.000
 G55  H30A  C30  C24   109.16  3.000
 G55  H30   C30  C24   109.88  3.000
 G55  C29   C30  C24   114.12  3.000
 G55  H32A  C32  H32   106.96  3.000
 G55  H32A  C32  C38   109.75  3.000
 G55  H32   C32  C38   109.24  3.000
 G55  H32A  C32  C19   109.24  3.000
 G55  H32   C32  C19   109.93  3.000
 G55  C38   C32  C19   111.60  3.000
 G55  H33   C33  C38   119.53  3.000
 G55  H33   C33  C34   119.64  3.000
 G55  C38   C33  C34   120.83  3.000
 G55  H34   C34  C35   120.08  3.000
 G55  H34   C34  C33   119.86  3.000
 G55  C35   C34  C33   120.05  3.000
 G55  H35   C35  C36   120.18  3.000
 G55  H35   C35  C34   120.24  3.000
 G55  C36   C35  C34   119.58  3.000
 G55  H36   C36  C37   119.89  3.000
 G55  H36   C36  C35   119.97  3.000
 G55  C37   C36  C35   120.13  3.000
 G55  H37   C37  C38   119.56  3.000
 G55  H37   C37  C36   119.63  3.000
 G55  C38   C37  C36   120.81  3.000
 G55  C37   C38  C33   118.59  3.000
 G55  C37   C38  C32   120.58  3.000
 G55  C33   C38  C32   120.75  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
 G55  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 G55  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 G55  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 G55  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 G55  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 G55  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 G55  CONST_07  C36  C35  C34  C33     0.00   0.0  0
 G55  CONST_08  C36  C37  C38  C33     0.00   0.0  0
 G55  CONST_09  C37  C38  C33  C34     0.00   0.0  0
 G55  CONST_10  C37  C36  C35  C34     0.00   0.0  0
 G55  CONST_11  C38  C33  C34  C35     0.00   0.0  0
 G55  CONST_12  C38  C37  C36  C35     0.00   0.0  0
 G55  CONST_13  C4   C3   C2   O39   180.00   0.0  0
 G55  CONST_14  C6   C7   C2   O39   180.00   0.0  0
 G55  CONST_15  S8   C5   C4   C3    180.00   0.0  0
 G55  CONST_16  S8   C5   C6   C7    180.00   0.0  0
 G55  CONST_17  C34  C33  C38  C32   180.00   0.0  0
 G55  CONST_18  C36  C37  C38  C32   180.00   0.0  0
 G55  CONST_19  H4   C4   C3   C2    180.00   0.0  0
 G55  CONST_20  H6   C6   C7   C2    180.00   0.0  0
 G55  CONST_21  H7   C7   C2   C3    180.00   0.0  0
 G55  CONST_22  H3   C3   C4   C5    180.00   0.0  0
 G55  CONST_23  H35  C35  C34  C33   180.00   0.0  0
 G55  CONST_24  H37  C37  C38  C33   180.00   0.0  0
 G55  CONST_25  H36  C36  C35  C34   180.00   0.0  0
 G55  CONST_26  H33  C33  C34  C35   180.00   0.0  0
 G55  CONST_27  H34  C34  C35  C36   180.00   0.0  0
 G55  Var_01    C3   C2   O39  C40   179.18  30.0  2
 G55  Var_02    O9   S8   C5   C4   -147.13  30.0  2
 G55  Var_03    C33  C38  C32  C19    91.30  30.0  2
 G55  Var_04    C12  N11  S8   C5     82.33  30.0  3
 G55  Var_05    H40  C40  O39  C2     61.56  30.0  3
 G55  Var_06    C13  C12  N11  S8     88.67  30.0  3
 G55  Var_07    C17  C16  N11  S8     84.20  30.0  3
 G55  Var_08    C14  C13  C12  N11    53.92  30.0  3
 G55  Var_09    O22  C21  N20  C19    17.15  30.0  2
 G55  Var_10    H14  C14  C13  C12   -60.85  30.0  3
 G55  Var_11    H15  C15  C13  C12    57.90  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
 G55  chir_01  C17  C16  O18  C19  negativ
 G55  chir_02  C19  N20  C32  C17  negativ
 G55  chir_03  C24  O23  C30  C25  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
 G55  plan-1  C2   0.020
 G55  plan-1  O39  0.020
 G55  plan-1  C3   0.020
 G55  plan-1  C4   0.020
 G55  plan-1  C5   0.020
 G55  plan-1  C6   0.020
 G55  plan-1  C7   0.020
 G55  plan-1  S8   0.020
 G55  plan-1  H3   0.020
 G55  plan-1  H4   0.020
 G55  plan-1  H6   0.020
 G55  plan-1  H7   0.020
 G55  plan-2  C32  0.020
 G55  plan-2  C33  0.020
 G55  plan-2  C34  0.020
 G55  plan-2  C35  0.020
 G55  plan-2  C36  0.020
 G55  plan-2  C37  0.020
 G55  plan-2  C38  0.020
 G55  plan-2  H34  0.020
 G55  plan-2  H35  0.020
 G55  plan-2  H36  0.020
 G55  plan-2  H37  0.020
 G55  plan-2  H33  0.020
 G55  plan-3  N20  0.020
 G55  plan-3  C21  0.020
 G55  plan-3  O22  0.020
 G55  plan-3  O23  0.020

