# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 18:01:41 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)quinoline-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1onc(c1COc2ccc(cc2)c3ccc4nc(ccc4c3)C(O)=O)c5c(Cl)cccc5Cl
#
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
 89P  89P  '6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)quinoline-2-carboxylic acid'  ligand  59  37  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_89P
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
 89P  C1    C   CH3   0  -0.650  -6.1117   3.9268  -1.9973
 89P  C2    C   CH1   0  -0.376  -5.2739   3.6944  -0.7381
 89P  C3    C   CH3   0  -0.650  -5.8491   4.4409   0.4672
 89P  C4    C   CR5   0   0.487  -5.1251   2.2402  -0.4524
 89P  O5    O   O     0  -0.348  -6.2279   1.5460  -0.1517
 89P  N6    N   N     0  -0.140  -5.9193   0.2414   0.0837
 89P  C7    C   CR5   0   0.229  -4.6359   0.1487  -0.0835
 89P  C8    C   CR5   0  -0.183  -4.0617   1.3992  -0.4325
 89P  C9    C   CH2   0  -0.310  -2.6228   1.6440  -0.6869
 89P  O10   O   O2    0  -0.463  -1.9346   1.2891   0.5020
 89P  C11   C   CR6   0   0.387  -0.6122   1.0477   0.4480
 89P  C12   C   CR16  0  -0.323  -0.0572   0.4082   1.5571
 89P  C13   C   CR16  0  -0.295   1.2948   0.1328   1.5955
 89P  C14   C   CR6   0   0.071   2.1381   0.4737   0.5329
 89P  C15   C   CR16  0  -0.297   1.5669   1.1131  -0.5647
 89P  C16   C   CR16  0  -0.360   0.2107   1.4025  -0.6173
 89P  C17   C   CR6   0   0.109   3.5770   0.1595   0.5726
 89P  C18   C   CR16  0  -0.308   4.2831   0.1957   1.8057
 89P  C19   C   CR16  0  -0.279   5.6140  -0.0958   1.8755
 89P  C20   C   CR66  0   0.183   6.3325  -0.4426   0.7076
 89P  N21   N   N     0  -0.426   7.6453  -0.7272   0.8087
 89P  C22   C   CR6   0   0.074   8.3008  -1.0482  -0.2760
 89P  C23   C   CR16  0  -0.289   7.7126  -1.1158  -1.5574
 89P  C24   C   CR16  0  -0.186   6.3829  -0.8303  -1.6777
 89P  C25   C   CR66  0   0.127   5.6419  -0.4774  -0.5302
 89P  C26   C   CR16  0  -0.399   4.2658  -0.1761  -0.5698
 89P  C27   C   C     0   0.520   9.7580  -1.3569  -0.1459
 89P  O28   O   O     0  -0.427  10.4509  -1.6440  -1.0914
 89P  O29   O   OH1   0  -0.580  10.1952  -1.2808   1.0964
 89P  C30   C   CR6   0   0.218  -3.9171  -1.1241   0.0829
 89P  C31   C   CR6   0  -0.105  -3.4694  -1.5514   1.3301
 89P  CL32  CL  CL    0  -0.102  -3.7948  -0.5808   2.7201
 89P  C33   C   CR16  0  -0.187  -2.7563  -2.7284   1.4841
 89P  C34   C   CR16  0  -0.277  -2.4787  -3.4998   0.3666
 89P  C35   C   CR16  0  -0.188  -2.9018  -3.1029  -0.8917
 89P  C36   C   CR6   0  -0.121  -3.6110  -1.9201  -1.0174
 89P  CL37  CL  CL    0  -0.102  -4.1229  -1.4085  -2.5876
 89P  H1    H   HCH3  0   0.243  -6.1357   4.9908  -2.2323
 89P  H1A   H   HCH3  0   0.241  -5.6948   3.4034  -2.8576
 89P  H1B   H   HCH3  0   0.232  -7.1406   3.5925  -1.8598
 89P  H2    H   HCH1  0   0.267  -4.2661   4.0741  -0.9275
 89P  H3    H   HCH3  0   0.232  -6.8700   4.1241   0.6828
 89P  H3A   H   HCH3  0   0.241  -5.2447   4.2834   1.3607
 89P  H3B   H   HCH3  0   0.243  -5.8696   5.5113   0.2622
 89P  H9    H   HCH2  0   0.245  -2.2795   1.0275  -1.5254
 89P  H9A   H   HCH2  0   0.253  -2.4401   2.6890  -0.9558
 89P  H12   H   HCR6  0   0.257  -0.6971   0.1213   2.3819
 89P  H13   H   HCR6  0   0.259   1.6905  -0.3827   2.4614
 89P  H15   H   HCR6  0   0.260   2.1882   1.4208  -1.3965
 89P  H16   H   HCR6  0   0.286  -0.1771   1.9180  -1.4857
 89P  H18   H   HCR6  0   0.264   3.7590   0.4801   2.7091
 89P  H19   H   HCR6  0   0.268   6.1424  -0.0583   2.8193
 89P  H23   H   HCR6  0   0.279   8.3037  -1.3862  -2.4202
 89P  H24   H   HCR6  0   0.275   5.8939  -0.8693  -2.6431
 89P  H26   H   HCR6  0   0.263   3.7530  -0.2347  -1.5225
 89P  HO29  H   HOH1  0   0.489  11.1425  -1.4841   1.1211
 89P  H33   H   HCR6  0   0.291  -2.4204  -3.0382   2.4636
 89P  H34   H   HCR6  0   0.284  -1.9229  -4.4207   0.4780
 89P  H35   H   HCR6  0   0.291  -2.6828  -3.7041  -1.7630

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
 89P  C1    C2    single    1.530  0.020  1.530
 89P  C1    H1    single    0.970  0.020  1.090
 89P  C1    H1A   single    0.970  0.020  1.090
 89P  C1    H1B   single    0.970  0.020  1.090
 89P  C2    C3    single    1.530  0.020  1.530
 89P  C2    C4    single    1.489  0.020  1.489
 89P  C2    H2    single    0.970  0.020  1.090
 89P  C3    H3    single    0.970  0.020  1.090
 89P  C3    H3A   single    0.970  0.020  1.090
 89P  C3    H3B   single    0.970  0.020  1.090
 89P  C4    C8    aromatic  1.356  0.020  1.356
 89P  C4    O5    aromatic  1.337  0.020  1.337
 89P  O5    N6    aromatic  1.361  0.020  1.361
 89P  C7    N6    aromatic  1.298  0.020  1.298
 89P  C8    C7    aromatic  1.420  0.020  1.420
 89P  C7    C30   single    1.471  0.020  1.471
 89P  C9    C8    single    1.482  0.020  1.482
 89P  C9    O10   single    1.419  0.020  1.419
 89P  C9    H9    single    0.970  0.020  1.090
 89P  C9    H9A   single    0.970  0.020  1.090
 89P  C11   O10   single    1.345  0.020  1.345
 89P  C12   C11   aromatic  1.395  0.020  1.395
 89P  C16   C11   aromatic  1.392  0.020  1.392
 89P  C13   C12   aromatic  1.380  0.020  1.380
 89P  C12   H12   single    0.930  0.020  1.080
 89P  C14   C13   aromatic  1.399  0.020  1.399
 89P  C13   H13   single    0.930  0.020  1.080
 89P  C17   C14   single    1.473  0.020  1.473
 89P  C14   C15   aromatic  1.393  0.020  1.393
 89P  C15   C16   aromatic  1.388  0.020  1.388
 89P  C15   H15   single    0.930  0.020  1.080
 89P  C16   H16   single    0.930  0.020  1.080
 89P  C26   C17   aromatic  1.376  0.020  1.376
 89P  C18   C17   aromatic  1.421  0.020  1.421
 89P  C19   C18   aromatic  1.364  0.020  1.364
 89P  C18   H18   single    0.930  0.020  1.080
 89P  C20   C19   aromatic  1.414  0.020  1.414
 89P  C19   H19   single    0.930  0.020  1.080
 89P  N21   C20   aromatic  1.347  0.020  1.347
 89P  C20   C25   aromatic  1.418  0.020  1.418
 89P  C22   N21   aromatic  1.307  0.020  1.307
 89P  C27   C22   single    1.495  0.020  1.495
 89P  C22   C23   aromatic  1.412  0.020  1.412
 89P  C23   C24   aromatic  1.365  0.020  1.365
 89P  C23   H23   single    0.930  0.020  1.080
 89P  C24   C25   aromatic  1.411  0.020  1.411
 89P  C24   H24   single    0.930  0.020  1.080
 89P  C25   C26   aromatic  1.409  0.020  1.409
 89P  C26   H26   single    0.930  0.020  1.080
 89P  O28   C27   double    1.207  0.020  1.207
 89P  O29   C27   single    1.319  0.020  1.319
 89P  O29   HO29  single    0.850  0.020  0.980
 89P  C30   C31   aromatic  1.392  0.020  1.392
 89P  C30   C36   aromatic  1.392  0.020  1.392
 89P  CL32  C31   single    1.726  0.020  1.726
 89P  C31   C33   aromatic  1.385  0.020  1.385
 89P  C33   C34   aromatic  1.386  0.020  1.386
 89P  C33   H33   single    0.930  0.020  1.080
 89P  C35   C34   aromatic  1.386  0.020  1.386
 89P  C34   H34   single    0.930  0.020  1.080
 89P  C36   C35   aromatic  1.385  0.020  1.385
 89P  C35   H35   single    0.930  0.020  1.080
 89P  CL37  C36   single    1.729  0.020  1.729

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
 89P  H1B   C1   H1A   108.26  3.000
 89P  H1B   C1   H1    107.79  3.000
 89P  H1A   C1   H1    107.89  3.000
 89P  H1B   C1   C2    111.48  3.000
 89P  H1A   C1   C2    111.54  3.000
 89P  H1    C1   C2    109.74  3.000
 89P  H2    C2   C4    106.27  3.000
 89P  H2    C2   C3    108.27  3.000
 89P  C4    C2   C3    111.27  3.000
 89P  H2    C2   C1    108.02  3.000
 89P  C4    C2   C1    111.15  3.000
 89P  C3    C2   C1    111.61  3.000
 89P  H3B   C3   H3A   107.85  3.000
 89P  H3B   C3   H3    107.75  3.000
 89P  H3A   C3   H3    108.36  3.000
 89P  H3B   C3   C2    109.75  3.000
 89P  H3A   C3   C2    111.51  3.000
 89P  H3    C3   C2    111.47  3.000
 89P  C8    C4   O5    108.75  3.000
 89P  O5    C4   C2    117.88  3.000
 89P  C8    C4   C2    133.37  3.000
 89P  N6    O5   C4    110.45  3.000
 89P  C7    N6   O5    105.69  3.000
 89P  C30   C7   C8    126.32  3.000
 89P  C30   C7   N6    122.04  3.000
 89P  C8    C7   N6    111.65  3.000
 89P  C9    C8   C7    125.50  3.000
 89P  C9    C8   C4    131.04  3.000
 89P  C7    C8   C4    103.46  3.000
 89P  H9A   C9   H9    107.27  3.000
 89P  H9A   C9   O10   111.33  3.000
 89P  H9    C9   O10   110.39  3.000
 89P  H9A   C9   C8    111.23  3.000
 89P  H9    C9   C8    110.04  3.000
 89P  O10   C9   C8    106.61  3.000
 89P  C11   O10  C9    119.21  3.000
 89P  C16   C11  C12   119.33  3.000
 89P  C16   C11  O10   124.48  3.000
 89P  C12   C11  O10   116.19  3.000
 89P  H12   C12  C13   120.33  3.000
 89P  H12   C12  C11   119.46  3.000
 89P  C13   C12  C11   120.21  3.000
 89P  H13   C13  C14   120.22  3.000
 89P  H13   C13  C12   118.37  3.000
 89P  C14   C13  C12   121.39  3.000
 89P  C17   C14  C15   121.31  3.000
 89P  C15   C14  C13   117.60  3.000
 89P  C17   C14  C13   121.09  3.000
 89P  H15   C15  C16   118.19  3.000
 89P  H15   C15  C14   120.03  3.000
 89P  C16   C15  C14   121.76  3.000
 89P  H16   C16  C15   118.70  3.000
 89P  H16   C16  C11   121.59  3.000
 89P  C15   C16  C11   119.71  3.000
 89P  C26   C17  C18   118.55  3.000
 89P  C18   C17  C14   120.20  3.000
 89P  C26   C17  C14   121.25  3.000
 89P  H18   C18  C19   119.06  3.000
 89P  H18   C18  C17   119.35  3.000
 89P  C19   C18  C17   121.57  3.000
 89P  H19   C19  C20   118.72  3.000
 89P  H19   C19  C18   120.90  3.000
 89P  C20   C19  C18   120.38  3.000
 89P  C25   C20  N21   122.34  3.000
 89P  C25   C20  C19   118.65  3.000
 89P  N21   C20  C19   119.01  3.000
 89P  C22   N21  C20   118.57  3.000
 89P  C27   C22  C23   118.37  3.000
 89P  C23   C22  N21   123.78  3.000
 89P  C27   C22  N21   117.85  3.000
 89P  H23   C23  C24   120.99  3.000
 89P  H23   C23  C22   120.60  3.000
 89P  C24   C23  C22   118.41  3.000
 89P  H24   C24  C25   119.80  3.000
 89P  H24   C24  C23   120.72  3.000
 89P  C25   C24  C23   119.48  3.000
 89P  C26   C25  C24   122.92  3.000
 89P  C26   C25  C20   119.67  3.000
 89P  C24   C25  C20   117.41  3.000
 89P  H26   C26  C25   118.38  3.000
 89P  H26   C26  C17   120.42  3.000
 89P  C25   C26  C17   121.18  3.000
 89P  O29   C27  O28   124.14  3.000
 89P  O29   C27  C22   113.14  3.000
 89P  O28   C27  C22   122.72  3.000
 89P  HO29  O29  C27   109.62  3.000
 89P  C36   C30  C31   117.50  3.000
 89P  C36   C30  C7    120.84  3.000
 89P  C31   C30  C7    121.60  3.000
 89P  C33   C31  CL32  119.04  3.000
 89P  C33   C31  C30   121.74  3.000
 89P  CL32  C31  C30   119.21  3.000
 89P  H33   C33  C34   120.60  3.000
 89P  H33   C33  C31   120.29  3.000
 89P  C34   C33  C31   119.11  3.000
 89P  H34   C34  C35   119.63  3.000
 89P  H34   C34  C33   119.59  3.000
 89P  C35   C34  C33   120.78  3.000
 89P  H35   C35  C36   120.37  3.000
 89P  H35   C35  C34   120.72  3.000
 89P  C36   C35  C34   118.91  3.000
 89P  CL37  C36  C35   119.13  3.000
 89P  CL37  C36  C30   118.91  3.000
 89P  C35   C36  C30   121.95  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
 89P  CONST_01  N6    C7   C8   C4       0.00   0.0  0
 89P  CONST_02  C30   C7   C8   C4     180.00   0.0  0
 89P  CONST_03  C7    N6   O5   C4       0.00   0.0  0
 89P  CONST_04  C7    C8   C4   O5       0.00   0.0  0
 89P  CONST_05  C8    C7   N6   O5       0.00   0.0  0
 89P  CONST_06  C30   C7   N6   O5     180.00   0.0  0
 89P  CONST_07  C8    C4   O5   N6       0.00   0.0  0
 89P  CONST_10  C33   C31  C30  C7     180.00   0.0  0
 89P  CONST_11  C35   C36  C30  C7     180.00   0.0  0
 89P  CONST_14  C14   C13  C12  C11      0.00   0.0  0
 89P  CONST_15  C14   C15  C16  C11      0.00   0.0  0
 89P  CONST_16  C15   C16  C11  C12      0.00   0.0  0
 89P  CONST_17  C17   C14  C13  C12    180.00   0.0  0
 89P  CONST_18  C15   C14  C13  C12      0.00   0.0  0
 89P  CONST_19  C16   C11  C12  C13      0.00   0.0  0
 89P  CONST_22  C16   C15  C14  C13      0.00   0.0  0
 89P  CONST_23  C25   C26  C17  C14    180.00   0.0  0
 89P  CONST_24  C19   C18  C17  C14    180.00   0.0  0
 89P  CONST_27  C17   C14  C15  C16    180.00   0.0  0
 89P  CONST_28  C20   C25  C26  C17      0.00   0.0  0
 89P  CONST_29  C24   C25  C26  C17    180.00   0.0  0
 89P  CONST_30  C20   C19  C18  C17      0.00   0.0  0
 89P  CONST_31  C25   C26  C17  C18      0.00   0.0  0
 89P  CONST_32  N21   C20  C19  C18    180.00   0.0  0
 89P  CONST_33  C25   C20  C19  C18      0.00   0.0  0
 89P  CONST_34  C26   C17  C18  C19      0.00   0.0  0
 89P  CONST_35  C22   N21  C20  C19    180.00   0.0  0
 89P  CONST_36  C24   C25  C20  C19    180.00   0.0  0
 89P  CONST_37  C26   C25  C20  C19      0.00   0.0  0
 89P  CONST_38  C23   C22  N21  C20      0.00   0.0  0
 89P  CONST_39  C23   C24  C25  C20      0.00   0.0  0
 89P  CONST_40  C24   C25  C20  N21      0.00   0.0  0
 89P  CONST_41  C26   C25  C20  N21    180.00   0.0  0
 89P  CONST_42  C24   C23  C22  N21      0.00   0.0  0
 89P  CONST_43  C25   C20  N21  C22      0.00   0.0  0
 89P  CONST_44  C25   C24  C23  C22      0.00   0.0  0
 89P  CONST_45  C26   C25  C24  C23    180.00   0.0  0
 89P  CONST_46  C34   C33  C31  C30      0.00   0.0  0
 89P  CONST_47  C34   C35  C36  C30      0.00   0.0  0
 89P  CONST_48  C35   C36  C30  C31      0.00   0.0  0
 89P  CONST_49  C35   C34  C33  C31      0.00   0.0  0
 89P  CONST_50  C36   C30  C31  C33      0.00   0.0  0
 89P  CONST_51  C36   C35  C34  C33      0.00   0.0  0
 89P  CONST_52  C7    C8   C4   C2     180.00   0.0  0
 89P  CONST_53  N6    O5   C4   C2     180.00   0.0  0
 89P  CONST_54  C9    C8   C4   O5     180.00   0.0  0
 89P  CONST_55  C9    C8   C7   N6     180.00   0.0  0
 89P  CONST_56  CL32  C31  C30  C7       0.00   0.0  0
 89P  CONST_57  CL37  C36  C30  C7       0.00   0.0  0
 89P  CONST_58  C30   C7   C8   C9       0.00   0.0  0
 89P  CONST_59  C13   C12  C11  O10    180.00   0.0  0
 89P  CONST_60  C15   C16  C11  O10    180.00   0.0  0
 89P  CONST_61  C27   C22  N21  C20    180.00   0.0  0
 89P  CONST_62  C27   C22  C23  C24    180.00   0.0  0
 89P  CONST_63  CL37  C36  C30  C31    180.00   0.0  0
 89P  CONST_64  C36   C30  C31  CL32   180.00   0.0  0
 89P  CONST_65  C34   C33  C31  CL32   180.00   0.0  0
 89P  CONST_66  CL37  C36  C35  C34    180.00   0.0  0
 89P  CONST_67  H13   C13  C12  C11    180.00   0.0  0
 89P  CONST_68  H15   C15  C16  C11    180.00   0.0  0
 89P  CONST_69  H16   C16  C11  C12    180.00   0.0  0
 89P  CONST_70  H12   C12  C13  C14    180.00   0.0  0
 89P  CONST_71  H26   C26  C17  C14      0.00   0.0  0
 89P  CONST_72  H18   C18  C17  C14      0.00   0.0  0
 89P  CONST_73  H19   C19  C18  C17    180.00   0.0  0
 89P  CONST_74  H24   C24  C25  C20    180.00   0.0  0
 89P  CONST_75  H23   C23  C22  N21    180.00   0.0  0
 89P  CONST_76  H33   C33  C31  C30    180.00   0.0  0
 89P  CONST_77  H35   C35  C36  C30    180.00   0.0  0
 89P  CONST_78  H34   C34  C33  C31    180.00   0.0  0
 89P  CONST_79  HO29  O29  C27  C22    180.00   0.0  0
 89P  Var_01    C8    C4   C2   C1     115.13  30.0  2
 89P  Var_02    O10   C9   C8   C4     119.89  30.0  2
 89P  Var_03    C12   C11  O10  C9    -165.48  30.0  3
 89P  Var_04    O28   C27  C22  N21   -178.90  30.0  2
 89P  Var_05    H1    C1   C2   C4    -175.26  30.0  3
 89P  Var_06    H3    C3   C2   C4     -65.42  30.0  3

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
 89P  plan-1  C2    0.020
 89P  plan-1  C4    0.020
 89P  plan-1  O5    0.020
 89P  plan-1  N6    0.020
 89P  plan-1  C7    0.020
 89P  plan-1  C8    0.020
 89P  plan-1  C9    0.020
 89P  plan-1  C30   0.020
 89P  plan-2  O10   0.020
 89P  plan-2  C11   0.020
 89P  plan-2  C12   0.020
 89P  plan-2  C13   0.020
 89P  plan-2  C14   0.020
 89P  plan-2  C15   0.020
 89P  plan-2  C16   0.020
 89P  plan-2  C17   0.020
 89P  plan-2  H12   0.020
 89P  plan-2  H13   0.020
 89P  plan-2  H15   0.020
 89P  plan-2  H16   0.020
 89P  plan-3  C7    0.020
 89P  plan-3  C30   0.020
 89P  plan-3  C31   0.020
 89P  plan-3  CL32  0.020
 89P  plan-3  C33   0.020
 89P  plan-3  C34   0.020
 89P  plan-3  C35   0.020
 89P  plan-3  C36   0.020
 89P  plan-3  CL37  0.020
 89P  plan-3  H33   0.020
 89P  plan-3  H34   0.020
 89P  plan-3  H35   0.020
 89P  plan-4  C14   0.020
 89P  plan-4  C17   0.020
 89P  plan-4  C18   0.020
 89P  plan-4  C19   0.020
 89P  plan-4  C20   0.020
 89P  plan-4  N21   0.020
 89P  plan-4  C22   0.020
 89P  plan-4  C23   0.020
 89P  plan-4  C24   0.020
 89P  plan-4  C25   0.020
 89P  plan-4  C26   0.020
 89P  plan-4  C27   0.020
 89P  plan-4  H18   0.020
 89P  plan-4  H19   0.020
 89P  plan-4  H23   0.020
 89P  plan-4  H24   0.020
 89P  plan-4  H26   0.020
 89P  plan-5  C22   0.020
 89P  plan-5  C27   0.020
 89P  plan-5  O28   0.020
 89P  plan-5  O29   0.020
 89P  plan-5  HO29  0.020

