# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 03:53:26 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: 5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-benzimidazol-1-yl}-3-{[2-(trifluoromethyl)benzyl]oxy}thiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC(CC1)Oc2ccc3ncn(c4sc(C(N)=O)c(OCc5ccccc5C(F)(F)F)c4)c3c2
#
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
 ED8  ED8  5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-benzimidazol-1-yl}-3-{[2-(trifluoromethyl)benzyl]oxy}thiophene-2-carboxamide  ligand  62  37  .  2022-07-24  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_ED8
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
 ED8  C01   C  CH3   0  -0.517   5.6846  -4.2621   2.5035
 ED8  N02   N  NT    0  -0.409   5.7410  -2.8425   2.2400
 ED8  C03   C  CH2   0  -0.287   6.5590  -2.5535   1.0783
 ED8  C04   C  CH2   0  -0.453   6.6932  -1.0545   0.8500
 ED8  C05   C  CH1   0   0.025   5.3206  -0.4215   0.7136
 ED8  O06   O  O2    0  -0.492   5.5168   0.9811   0.5641
 ED8  C07   C  CR6   0   0.396   4.5341   1.7669   0.0846
 ED8  C08   C  CR16  0  -0.364   4.8613   3.1374  -0.0024
 ED8  C09   C  CR16  0  -0.297   3.9628   4.0689  -0.4740
 ED8  C10   C  CR56  0   0.098   2.7014   3.6292  -0.8731
 ED8  N11   N  N     0  -0.443   1.6164   4.3338  -1.3524
 ED8  C12   C  CR15  0   0.106   0.6949   3.4499  -1.5471
 ED8  N13   N  NR5   0  -0.617   1.0935   2.1726  -1.2251
 ED8  C14   C  CR5   0   0.062   0.3043   1.0345  -1.3113
 ED8  C15   C  CR15  0  -0.289  -0.9499   0.8861  -0.8054
 ED8  C16   C  CR5   0   0.487  -1.5002  -0.3849  -1.1324
 ED8  O17   O  O2    0  -0.453  -2.7009  -0.8230  -0.7613
 ED8  C18   C  CH2   0  -0.240  -3.5304   0.0449  -0.0158
 ED8  C19   C  CR6   0   0.065  -4.8645  -0.6324   0.1852
 ED8  C20   C  CR16  0  -0.312  -5.2040  -1.7365  -0.5894
 ED8  C21   C  CR16  0  -0.226  -6.4370  -2.3586  -0.4499
 ED8  C22   C  CR16  0  -0.248  -7.3579  -1.8848   0.4671
 ED8  C23   C  CR16  0  -0.287  -7.0373  -0.7849   1.2475
 ED8  C24   C  CR6   0  -0.230  -5.8046  -0.1578   1.1127
 ED8  C25   C  CT    0   1.061  -5.4943   1.0109   2.0014
 ED8  F26   F  F     0  -0.316  -4.5468   0.7121   2.9058
 ED8  F27   F  F     0  -0.317  -5.0421   2.0698   1.3114
 ED8  F28   F  F     0  -0.297  -6.5576   1.4314   2.6889
 ED8  C29   C  CR5   0  -0.439  -0.6364  -1.1796  -1.8529
 ED8  C30   C  C     0   0.510  -0.8813  -2.5485  -2.3419
 ED8  N31   N  NH2   0  -0.820   0.2226  -3.2676  -2.6340
 ED8  O32   O  O     0  -0.463  -2.0145  -2.9754  -2.5044
 ED8  S33   S  S2    0   0.277   0.8388  -0.3414  -2.1845
 ED8  C34   C  CR56  0   0.364   2.3989   2.2680  -0.7866
 ED8  C35   C  CR16  0  -0.432   3.2848   1.3071  -0.3112
 ED8  C36   C  CH2   0  -0.477   4.4777  -0.7624   1.9345
 ED8  C37   C  CH2   0  -0.281   4.4143  -2.2733   2.1097
 ED8  H01   H  HCH3  0   0.233   6.6904  -4.6536   2.6642
 ED8  H01A  H  HCH3  0   0.232   5.1034  -4.4529   3.4070
 ED8  H01B  H  HCH3  0   0.191   5.2278  -4.8395   1.6841
 ED8  H03   H  HCH2  0   0.242   7.5516  -2.9830   1.2328
 ED8  H03A  H  HCH2  0   0.190   6.1513  -3.0273   0.1666
 ED8  H04   H  HCH2  0   0.232   7.2219  -0.6017   1.6936
 ED8  H04A  H  HCH2  0   0.247   7.2876  -0.8784  -0.0489
 ED8  H05   H  HCH1  0   0.221   4.8421  -0.8234  -0.1908
 ED8  H08   H  HCR6  0   0.265   5.8469   3.4501   0.3180
 ED8  H09   H  HCR6  0   0.265   4.2299   5.1162  -0.5264
 ED8  H12   H  HCR5  0   0.301  -0.2971   3.6365  -1.9317
 ED8  H15   H  HCR5  0   0.314  -1.4383   1.6500  -0.2183
 ED8  H18   H  HCH2  0   0.253  -3.0528   0.2763   0.9402
 ED8  H18A  H  HCH2  0   0.266  -3.6734   0.9842  -0.5599
 ED8  H20   H  HCR6  0   0.277  -4.5001  -2.1289  -1.3093
 ED8  H21   H  HCR6  0   0.269  -6.6717  -3.2176  -1.0646
 ED8  H22   H  HCR6  0   0.269  -8.3216  -2.3619   0.5805
 ED8  H23   H  HCR6  0   0.275  -7.7624  -0.4240   1.9628
 ED8  HN31  H  HNH2  0   0.408   1.1259  -3.0425  -2.2509
 ED8  HN3A  H  HNH2  0   0.407   0.1055  -4.2172  -2.9505
 ED8  H35   H  HCR6  0   0.278   2.9943   0.2678  -0.2498
 ED8  H36   H  HCH2  0   0.236   4.9276  -0.3063   2.8208
 ED8  H36A  H  HCH2  0   0.250   3.4620  -0.3722   1.8477
 ED8  H37   H  HCH2  0   0.192   3.8615  -2.7175   1.2611
 ED8  H37A  H  HCH2  0   0.242   3.8412  -2.5089   3.0091

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
 ED8  N02  C01   single    1.445  0.020  1.445
 ED8  C01  H01   single    0.970  0.020  1.090
 ED8  C01  H01A  single    0.970  0.020  1.090
 ED8  C01  H01B  single    0.970  0.020  1.090
 ED8  C37  N02   single    1.450  0.020  1.450
 ED8  N02  C03   single    1.450  0.020  1.450
 ED8  C04  C03   single    1.522  0.020  1.522
 ED8  C03  H03   single    0.970  0.020  1.090
 ED8  C03  H03A  single    0.970  0.020  1.090
 ED8  C05  C04   single    1.518  0.020  1.518
 ED8  C04  H04   single    0.970  0.020  1.090
 ED8  C04  H04A  single    0.970  0.020  1.090
 ED8  O06  C05   single    1.424  0.020  1.424
 ED8  C05  C36   single    1.522  0.020  1.522
 ED8  C05  H05   single    0.970  0.020  1.090
 ED8  O06  C07   single    1.347  0.020  1.347
 ED8  C35  C07   aromatic  1.389  0.020  1.389
 ED8  C07  C08   aromatic  1.412  0.020  1.412
 ED8  C08  C09   aromatic  1.377  0.020  1.377
 ED8  C08  H08   single    0.930  0.020  1.080
 ED8  C10  C09   aromatic  1.394  0.020  1.394
 ED8  C09  H09   single    0.930  0.020  1.080
 ED8  C34  C10   aromatic  1.397  0.020  1.397
 ED8  N11  C10   aromatic  1.380  0.020  1.380
 ED8  C12  N11   aromatic  1.292  0.020  1.292
 ED8  N13  C12   aromatic  1.376  0.020  1.376
 ED8  C12  H12   single    0.930  0.020  1.080
 ED8  C14  N13   single    1.388  0.020  1.388
 ED8  N13  C34   aromatic  1.380  0.020  1.380
 ED8  C15  C14   aromatic  1.360  0.020  1.360
 ED8  S33  C14   aromatic  1.715  0.020  1.715
 ED8  C16  C15   aromatic  1.423  0.020  1.423
 ED8  C15  H15   single    0.930  0.020  1.080
 ED8  O17  C16   single    1.331  0.020  1.331
 ED8  C16  C29   aromatic  1.377  0.020  1.377
 ED8  O17  C18   single    1.413  0.020  1.413
 ED8  C18  C19   single    1.510  0.020  1.510
 ED8  C18  H18   single    0.970  0.020  1.090
 ED8  C18  H18A  single    0.970  0.020  1.090
 ED8  C19  C20   aromatic  1.391  0.020  1.391
 ED8  C19  C24   aromatic  1.403  0.020  1.403
 ED8  C20  C21   aromatic  1.388  0.020  1.388
 ED8  C20  H20   single    0.930  0.020  1.080
 ED8  C21  C22   aromatic  1.383  0.020  1.383
 ED8  C21  H21   single    0.930  0.020  1.080
 ED8  C23  C22   aromatic  1.386  0.020  1.386
 ED8  C22  H22   single    0.930  0.020  1.080
 ED8  C24  C23   aromatic  1.390  0.020  1.390
 ED8  C23  H23   single    0.930  0.020  1.080
 ED8  C25  C24   single    1.501  0.020  1.501
 ED8  F27  C25   single    1.342  0.020  1.342
 ED8  C25  F28   single    1.334  0.020  1.334
 ED8  C25  F26   single    1.344  0.020  1.344
 ED8  C30  C29   single    1.474  0.020  1.474
 ED8  C29  S33   aromatic  1.729  0.020  1.729
 ED8  N31  C30   single    1.349  0.020  1.349
 ED8  C30  O32   double    1.222  0.020  1.222
 ED8  N31  HN31  single    0.890  0.020  1.040
 ED8  N31  HN3A  single    0.890  0.020  1.040
 ED8  C35  C34   aromatic  1.391  0.020  1.391
 ED8  C35  H35   single    0.930  0.020  1.080
 ED8  C37  C36   single    1.522  0.020  1.522
 ED8  C36  H36   single    0.970  0.020  1.090
 ED8  C36  H36A  single    0.970  0.020  1.090
 ED8  C37  H37   single    0.970  0.020  1.090
 ED8  C37  H37A  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
 ED8  H01B  C01  H01A  107.66  3.000
 ED8  H01B  C01  H01   107.68  3.000
 ED8  H01A  C01  H01   107.83  3.000
 ED8  H01B  C01  N02   113.30  3.000
 ED8  H01A  C01  N02   110.10  3.000
 ED8  H01   C01  N02   110.08  3.000
 ED8  C37   N02  C03   111.47  3.000
 ED8  C03   N02  C01   111.35  3.000
 ED8  C37   N02  C01   111.50  3.000
 ED8  H03A  C03  H03   106.45  3.000
 ED8  H03A  C03  C04   109.33  3.000
 ED8  H03   C03  C04   109.16  3.000
 ED8  H03A  C03  N02   111.55  3.000
 ED8  H03   C03  N02   108.71  3.000
 ED8  C04   C03  N02   111.48  3.000
 ED8  H04A  C04  H04   107.76  3.000
 ED8  H04A  C04  C05   110.55  3.000
 ED8  H04   C04  C05   109.50  3.000
 ED8  H04A  C04  C03   109.29  3.000
 ED8  H04   C04  C03   109.55  3.000
 ED8  C05   C04  C03   110.15  3.000
 ED8  H05   C05  C36   109.69  3.000
 ED8  H05   C05  O06   109.49  3.000
 ED8  C36   C05  O06   112.40  3.000
 ED8  H05   C05  C04   108.36  3.000
 ED8  C36   C05  C04   109.59  3.000
 ED8  O06   C05  C04   107.19  3.000
 ED8  C07   O06  C05   120.77  3.000
 ED8  C35   C07  C08   120.82  3.000
 ED8  C08   C07  O06   114.79  3.000
 ED8  C35   C07  O06   124.39  3.000
 ED8  H08   C08  C09   119.99  3.000
 ED8  H08   C08  C07   118.24  3.000
 ED8  C09   C08  C07   121.76  3.000
 ED8  H09   C09  C10   120.97  3.000
 ED8  H09   C09  C08   120.67  3.000
 ED8  C10   C09  C08   118.35  3.000
 ED8  C34   C10  N11   110.42  3.000
 ED8  N11   C10  C09   130.53  3.000
 ED8  C34   C10  C09   119.04  3.000
 ED8  C12   N11  C10   105.30  3.000
 ED8  H12   C12  N13   120.64  3.000
 ED8  H12   C12  N11   126.20  3.000
 ED8  N13   C12  N11   113.16  3.000
 ED8  C34   N13  C14   127.90  3.000
 ED8  C34   N13  C12   106.50  3.000
 ED8  C14   N13  C12   125.59  3.000
 ED8  S33   C14  C15   112.90  3.000
 ED8  S33   C14  N13   120.82  3.000
 ED8  C15   C14  N13   126.21  3.000
 ED8  H15   C15  C16   125.57  3.000
 ED8  H15   C15  C14   122.80  3.000
 ED8  C16   C15  C14   111.62  3.000
 ED8  C29   C16  O17   121.45  3.000
 ED8  C29   C16  C15   113.14  3.000
 ED8  O17   C16  C15   125.36  3.000
 ED8  C18   O17  C16   118.32  3.000
 ED8  H18A  C18  H18   108.06  3.000
 ED8  H18A  C18  C19   109.61  3.000
 ED8  H18   C18  C19   111.39  3.000
 ED8  H18A  C18  O17   109.96  3.000
 ED8  H18   C18  O17   109.56  3.000
 ED8  C19   C18  O17   108.26  3.000
 ED8  C24   C19  C20   118.24  3.000
 ED8  C24   C19  C18   121.88  3.000
 ED8  C20   C19  C18   119.85  3.000
 ED8  H20   C20  C21   118.87  3.000
 ED8  H20   C20  C19   120.02  3.000
 ED8  C21   C20  C19   121.11  3.000
 ED8  H21   C21  C22   120.28  3.000
 ED8  H21   C21  C20   119.43  3.000
 ED8  C22   C21  C20   120.29  3.000
 ED8  H22   C22  C23   119.82  3.000
 ED8  H22   C22  C21   120.77  3.000
 ED8  C23   C22  C21   119.41  3.000
 ED8  H23   C23  C24   120.58  3.000
 ED8  H23   C23  C22   118.85  3.000
 ED8  C24   C23  C22   120.58  3.000
 ED8  C25   C24  C23   118.52  3.000
 ED8  C25   C24  C19   121.09  3.000
 ED8  C23   C24  C19   120.37  3.000
 ED8  F28   C25  F27   106.54  3.000
 ED8  F28   C25  F26   106.57  3.000
 ED8  F27   C25  F26   106.49  3.000
 ED8  F26   C25  C24   111.79  3.000
 ED8  F28   C25  C24   112.70  3.000
 ED8  F27   C25  C24   112.31  3.000
 ED8  S33   C29  C30   121.89  3.000
 ED8  S33   C29  C16   110.84  3.000
 ED8  C30   C29  C16   127.24  3.000
 ED8  O32   C30  N31   122.94  3.000
 ED8  O32   C30  C29   121.51  3.000
 ED8  N31   C30  C29   115.51  3.000
 ED8  HN3A  N31  HN31  115.75  3.000
 ED8  HN3A  N31  C30   118.37  3.000
 ED8  HN31  N31  C30   122.18  3.000
 ED8  C29   S33  C14    91.45  3.000
 ED8  C35   C34  N13   131.55  3.000
 ED8  C35   C34  C10   123.81  3.000
 ED8  N13   C34  C10   104.62  3.000
 ED8  H35   C35  C34   120.83  3.000
 ED8  H35   C35  C07   122.95  3.000
 ED8  C34   C35  C07   116.21  3.000
 ED8  H36A  C36  H36   107.34  3.000
 ED8  H36A  C36  C37   108.98  3.000
 ED8  H36   C36  C37   109.74  3.000
 ED8  H36A  C36  C05   111.80  3.000
 ED8  H36   C36  C05   109.19  3.000
 ED8  C37   C36  C05   109.74  3.000
 ED8  H37A  C37  H37   106.43  3.000
 ED8  H37A  C37  C36   109.32  3.000
 ED8  H37   C37  C36   109.33  3.000
 ED8  H37A  C37  N02   108.76  3.000
 ED8  H37   C37  N02   111.64  3.000
 ED8  C36   C37  N02   111.22  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
 ED8  CONST_01  C10   C34  C35  C07     0.00   0.0  0
 ED8  CONST_02  N13   C34  C35  C07   180.00   0.0  0
 ED8  CONST_03  C10   C09  C08  C07     0.00   0.0  0
 ED8  CONST_04  C34   C35  C07  C08     0.00   0.0  0
 ED8  CONST_05  C34   C10  C09  C08     0.00   0.0  0
 ED8  CONST_06  N11   C10  C09  C08   180.00   0.0  0
 ED8  CONST_07  C35   C07  C08  C09     0.00   0.0  0
 ED8  CONST_08  N13   C34  C10  C09   180.00   0.0  0
 ED8  CONST_09  C35   C34  C10  C09     0.00   0.0  0
 ED8  CONST_10  C12   N11  C10  C09   180.00   0.0  0
 ED8  CONST_11  C12   N13  C34  C10     0.00   0.0  0
 ED8  CONST_12  C14   N13  C34  C10   180.00   0.0  0
 ED8  CONST_13  N13   C12  N11  C10     0.00   0.0  0
 ED8  CONST_14  N13   C34  C10  N11     0.00   0.0  0
 ED8  CONST_15  C35   C34  C10  N11   180.00   0.0  0
 ED8  CONST_16  C14   N13  C12  N11   180.00   0.0  0
 ED8  CONST_17  C34   N13  C12  N11     0.00   0.0  0
 ED8  CONST_18  C34   C10  N11  C12     0.00   0.0  0
 ED8  CONST_21  C35   C34  N13  C12   180.00   0.0  0
 ED8  CONST_22  C16   C15  C14  N13   180.00   0.0  0
 ED8  CONST_23  C29   S33  C14  N13   180.00   0.0  0
 ED8  CONST_24  C35   C34  N13  C14     0.00   0.0  0
 ED8  CONST_25  C29   C16  C15  C14     0.00   0.0  0
 ED8  CONST_26  C16   C29  S33  C14     0.00   0.0  0
 ED8  CONST_28  C29   S33  C14  C15     0.00   0.0  0
 ED8  CONST_29  S33   C29  C16  C15     0.00   0.0  0
 ED8  CONST_30  S33   C14  C15  C16     0.00   0.0  0
 ED8  CONST_31  C22   C21  C20  C19     0.00   0.0  0
 ED8  CONST_32  C22   C23  C24  C19     0.00   0.0  0
 ED8  CONST_33  C23   C24  C19  C20     0.00   0.0  0
 ED8  CONST_34  C23   C22  C21  C20     0.00   0.0  0
 ED8  CONST_35  C24   C19  C20  C21     0.00   0.0  0
 ED8  CONST_36  C24   C23  C22  C21     0.00   0.0  0
 ED8  CONST_38  C34   C35  C07  O06   180.00   0.0  0
 ED8  CONST_39  C09   C08  C07  O06   180.00   0.0  0
 ED8  CONST_40  O17   C16  C15  C14   180.00   0.0  0
 ED8  CONST_41  C30   C29  S33  C14   180.00   0.0  0
 ED8  CONST_42  C30   C29  C16  C15   180.00   0.0  0
 ED8  CONST_43  S33   C29  C16  O17   180.00   0.0  0
 ED8  CONST_44  C21   C20  C19  C18   180.00   0.0  0
 ED8  CONST_45  C23   C24  C19  C18   180.00   0.0  0
 ED8  CONST_46  C25   C24  C19  C20   180.00   0.0  0
 ED8  CONST_47  C25   C24  C23  C22   180.00   0.0  0
 ED8  CONST_48  H09   C09  C08  C07   180.00   0.0  0
 ED8  CONST_49  H35   C35  C07  C08   180.00   0.0  0
 ED8  CONST_50  H08   C08  C09  C10   180.00   0.0  0
 ED8  CONST_51  H12   C12  N11  C10   180.00   0.0  0
 ED8  CONST_52  H15   C15  C14  N13     0.00   0.0  0
 ED8  CONST_53  H21   C21  C20  C19   180.00   0.0  0
 ED8  CONST_54  H23   C23  C24  C19   180.00   0.0  0
 ED8  CONST_55  H22   C22  C21  C20   180.00   0.0  0
 ED8  CONST_56  H20   C20  C21  C22   180.00   0.0  0
 ED8  CONST_58  HN3A  N31  C30  C29   180.00   0.0  0
 ED8  Var_01    C05   C36  C37  N02    57.69  30.0  1
 ED8  Var_02    C05   C04  C03  N02   -56.57  30.0  1
 ED8  Var_03    C36   C37  N02  C03   -59.05  30.0  1
 ED8  Var_04    C37   N02  C03  C04    58.41  30.0  1
 ED8  Var_05    C35   C07  O06  C05    -0.73  30.0  2
 ED8  Var_06    C19   C18  O17  C16   175.52  30.0  3
 ED8  Var_07    N31   C30  C29  C16  -159.53  30.0  2
 ED8  Var_08    C20   C19  C18  O17   -15.40  30.0  2
 ED8  Var_09    C29   C16  O17  C18   179.57  30.0  2
 ED8  Var_10    F27   C25  C24  C19    51.37  30.0  3
 ED8  Var_11    H01   C01  N02  C03    58.62  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
 ED8  chir_01  C05  C04  O06  C36  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
 ED8  plan-1  N13   0.020
 ED8  plan-1  C14   0.020
 ED8  plan-1  C15   0.020
 ED8  plan-1  C16   0.020
 ED8  plan-1  O17   0.020
 ED8  plan-1  C29   0.020
 ED8  plan-1  C30   0.020
 ED8  plan-1  S33   0.020
 ED8  plan-1  H15   0.020
 ED8  plan-2  C18   0.020
 ED8  plan-2  C19   0.020
 ED8  plan-2  C20   0.020
 ED8  plan-2  C21   0.020
 ED8  plan-2  C22   0.020
 ED8  plan-2  C23   0.020
 ED8  plan-2  C24   0.020
 ED8  plan-2  C25   0.020
 ED8  plan-2  H20   0.020
 ED8  plan-2  H21   0.020
 ED8  plan-2  H22   0.020
 ED8  plan-2  H23   0.020
 ED8  plan-3  O06   0.020
 ED8  plan-3  C07   0.020
 ED8  plan-3  C08   0.020
 ED8  plan-3  C09   0.020
 ED8  plan-3  C10   0.020
 ED8  plan-3  N11   0.020
 ED8  plan-3  C12   0.020
 ED8  plan-3  N13   0.020
 ED8  plan-3  C14   0.020
 ED8  plan-3  C34   0.020
 ED8  plan-3  C35   0.020
 ED8  plan-3  H08   0.020
 ED8  plan-3  H09   0.020
 ED8  plan-3  H12   0.020
 ED8  plan-3  H35   0.020
 ED8  plan-4  C29   0.020
 ED8  plan-4  C30   0.020
 ED8  plan-4  N31   0.020
 ED8  plan-4  O32   0.020
 ED8  plan-4  HN31  0.020
 ED8  plan-4  HN3A  0.020

