# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 03:43:38 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: N-methyl-9-[(5E)-3,5,6,7-tetradeoxy-3-fluoro-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-xylo-hept-5-enofuranosyl]-9H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1ncnc2n(cnc12)[C@@H]3O[C@H](\C=C\CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@H](F)[C@H]3O
#
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
 659  659  N-methyl-9-[(5E)-3,5,6,7-tetradeoxy-3-fluoro-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-xylo-hept-5-enofuranosyl]-9H-purin-6-amine  ligand  63  39  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_659
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
 659  C1    C  CR15  0  -0.041  -1.9825  -3.9717  -1.3601
 659  C2    C  CR15  0   0.127  -2.5083  -2.9991  -2.4090
 659  C3    C  CR15  0  -0.074  -3.8272  -2.5438  -1.7940
 659  C4    C  CR15  0   0.173  -3.4685  -2.5215  -0.3050
 659  O5    O  O     0  -0.494  -2.5178  -3.5193  -0.1150
 659  F6    F  F     0  -0.361  -1.6602  -1.9047  -2.5236
 659  O7    O  OH1   0  -0.660  -4.8105  -3.5274  -1.9499
 659  C8    C  C1    0  -0.232  -0.4939  -4.0672  -1.3313
 659  C9    C  CR6   0   0.328   4.6835   0.8619   2.3027
 659  C10   C  CR16  0  -0.408   4.0589   1.8509   1.5725
 659  C11   C  CR6   0   0.103   3.0458   1.5450   0.6565
 659  C12   C  CR16  0  -0.399   2.6898   0.2186   0.4788
 659  C13   C  CR6   0  -0.145   3.3185  -0.8047   1.1954
 659  C14   C  CR6   0   0.241   4.3026  -0.4806   2.1355
 659  C15   C  CR6   0   0.082   2.3682   2.6217  -0.0932
 659  C16   C  CR16  0  -0.293   3.0805   3.7230  -0.5697
 659  C17   C  CR16  0  -0.399   2.4507   4.7380  -1.2742
 659  C18   C  CR6   0   0.520   1.0918   4.6416  -1.5019
 659  C19   C  CR16  0  -0.411   0.3501   3.5689  -1.0473
 659  C20   C  CR16  0  -0.327   0.9955   2.5644  -0.3413
 659  O21   O  OH1   0  -0.643   4.9282  -1.3799   2.9012
 659  F23   F  F     0  -0.315   0.4744   5.6212  -2.1816
 659  C24   C  C     0   0.625   2.9738  -2.2410   1.0317
 659  N25   N  NH1   0  -0.647   2.2868  -2.5982  -0.0556
 659  O26   O  O     0  -0.534   3.3325  -3.0655   1.8849
 659  C27   C  CH2   0  -0.359   1.7706  -3.9317  -0.3121
 659  C28   C  C1    0  -0.236   0.2737  -3.9044  -0.2618
 659  N29   N  NR5   0  -0.536  -2.9232  -1.2296   0.0963
 659  N30   N  N     0  -0.467  -1.4795   0.3694   0.6645
 659  C31   C  CR15  0   0.133  -1.6237  -0.8807   0.3317
 659  C32   C  CR56  0   0.026  -2.7495   0.8796   0.6406
 659  C33   C  CR56  0   0.476  -3.6631  -0.0989   0.2899
 659  N34   N  N     0  -0.459  -4.9813   0.0541   0.1643
 659  C35   C  CR16  0   0.038  -5.3526   1.2966   0.4174
 659  N36   N  N     0  -0.486  -4.5927   2.3349   0.7618
 659  C37   C  CR6   0   0.500  -3.2730   2.1639   0.8865
 659  N38   N  NH1   0  -0.648  -2.4992   3.1980   1.2241
 659  C39   C  CH3   0  -0.514  -3.0082   4.5163   1.5145
 659  H1    H  HCR5  0   0.282  -2.4003  -4.9609  -1.5845
 659  H2    H  HCR5  0   0.270  -2.6122  -3.4551  -3.3947
 659  H3    H  HCR5  0   0.282  -4.1436  -1.5633  -2.1651
 659  H4    H  HCR5  0   0.294  -4.3467  -2.7106   0.3172
 659  HO7   H  HOH1  0   0.468  -5.0670  -3.5690  -2.8771
 659  H8    H  H     0   0.274  -0.0394  -4.3089  -2.2883
 659  H10   H  HCR6  0   0.270   4.3463   2.8810   1.7465
 659  H12   H  HCR6  0   0.239   1.9074  -0.0121  -0.2326
 659  H16   H  HCR6  0   0.265   4.1489   3.7908  -0.4080
 659  H17   H  HCR6  0   0.281   3.0119   5.5847  -1.6472
 659  H19   H  HCR6  0   0.272  -0.7157   3.5211  -1.2310
 659  H20   H  HCR6  0   0.296   0.4065   1.7376   0.0400
 659  HO21  H  HOH1  0   0.484   4.4688  -2.2437   2.7475
 659  HO22  H  HOH1  0   0.476   5.9618   0.4180   3.6509
 659  HN25  H  HNH1  0   0.415   2.1112  -1.9132  -0.7724
 659  H27   H  HCH2  0   0.271   2.1231  -4.2676  -1.2885
 659  H27A  H  HCH2  0   0.274   2.1773  -4.6089   0.4365
 659  H28   H  H     0   0.266  -0.1601  -3.6896   0.7098
 659  H31   H  HCR5  0   0.280  -0.8159  -1.5881   0.2489
 659  H35   H  HCR6  0   0.251  -6.4142   1.5039   0.3361
 659  HN38  H  HNH1  0   0.406  -1.5252   3.0136   1.3955
 659  H39   H  HCH3  0   0.252  -2.1643   5.1636   1.7351
 659  H39A  H  HCH3  0   0.241  -3.5469   4.9316   0.6633
 659  H39B  H  HCH3  0   0.238  -3.6781   4.5170   2.3759
 659  O22   O  OH1   0  -0.632   5.6383   1.2012   3.1889

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
 659  C1   C2    single    1.524  0.020  1.524
 659  C1   O5    single    1.429  0.020  1.429
 659  C1   C8    single    1.492  0.020  1.492
 659  C2   C3    single    1.525  0.020  1.525
 659  C2   F6    single    1.389  0.020  1.389
 659  C3   C4    single    1.532  0.020  1.532
 659  C3   O7    single    1.400  0.020  1.400
 659  C4   O5    single    1.391  0.020  1.391
 659  C4   N29   single    1.459  0.020  1.459
 659  C8   C28   double    1.327  0.020  1.327
 659  C9   C10   aromatic  1.379  0.020  1.379
 659  C9   C14   aromatic  1.405  0.020  1.405
 659  C9   O22   single    1.346  0.020  1.346
 659  C10  C11   aromatic  1.400  0.020  1.400
 659  C11  C12   aromatic  1.385  0.020  1.385
 659  C11  C15   single    1.477  0.020  1.477
 659  C12  C13   aromatic  1.399  0.020  1.399
 659  C13  C14   aromatic  1.399  0.020  1.399
 659  C13  C24   single    1.486  0.020  1.486
 659  C14  O21   single    1.337  0.020  1.337
 659  C15  C16   aromatic  1.396  0.020  1.396
 659  C15  C20   aromatic  1.396  0.020  1.396
 659  C16  C17   aromatic  1.387  0.020  1.387
 659  C17  C18   aromatic  1.381  0.020  1.381
 659  C18  C19   aromatic  1.381  0.020  1.381
 659  C18  F23   single    1.343  0.020  1.343
 659  C19  C20   aromatic  1.387  0.020  1.387
 659  C24  N25   single    1.335  0.020  1.335
 659  C24  O26   double    1.240  0.020  1.240
 659  N25  C27   single    1.453  0.020  1.453
 659  C27  C28   single    1.498  0.020  1.498
 659  N29  C31   aromatic  1.366  0.020  1.366
 659  N29  C33   aromatic  1.365  0.020  1.365
 659  N30  C31   aromatic  1.302  0.020  1.302
 659  N30  C32   aromatic  1.369  0.020  1.369
 659  C32  C33   aromatic  1.384  0.020  1.384
 659  C32  C37   aromatic  1.409  0.020  1.409
 659  C33  N34   aromatic  1.333  0.020  1.333
 659  N34  C35   aromatic  1.321  0.020  1.321
 659  C35  N36   aromatic  1.332  0.020  1.332
 659  N36  C37   aromatic  1.337  0.020  1.337
 659  C37  N38   single    1.335  0.020  1.335
 659  N38  C39   single    1.443  0.020  1.443
 659  C1   H1    single    0.970  0.020  1.090
 659  C2   H2    single    0.970  0.020  1.090
 659  C3   H3    single    0.970  0.020  1.090
 659  C4   H4    single    0.970  0.020  1.090
 659  O7   HO7   single    0.850  0.020  0.980
 659  C8   H8    single    0.930  0.020  1.080
 659  C10  H10   single    0.930  0.020  1.080
 659  C12  H12   single    0.930  0.020  1.080
 659  C16  H16   single    0.930  0.020  1.080
 659  C17  H17   single    0.930  0.020  1.080
 659  C19  H19   single    0.930  0.020  1.080
 659  C20  H20   single    0.930  0.020  1.080
 659  O21  HO21  single    0.850  0.020  0.980
 659  O22  HO22  single    0.850  0.020  0.980
 659  N25  HN25  single    0.860  0.020  1.020
 659  C27  H27   single    0.970  0.020  1.090
 659  C27  H27A  single    0.970  0.020  1.090
 659  C28  H28   single    0.930  0.020  1.080
 659  C31  H31   single    0.930  0.020  1.080
 659  C35  H35   single    0.930  0.020  1.080
 659  N38  HN38  single    0.860  0.020  1.020
 659  C39  H39   single    0.970  0.020  1.090
 659  C39  H39A  single    0.970  0.020  1.090
 659  C39  H39B  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
 659  H1    C1   C8    109.04  3.000
 659  H1    C1   O5    108.73  3.000
 659  C8    C1   O5    112.16  3.000
 659  H1    C1   C2    107.65  3.000
 659  C8    C1   C2    113.47  3.000
 659  O5    C1   C2    105.58  3.000
 659  H2    C2   F6    108.23  3.000
 659  H2    C2   C3    114.00  3.000
 659  F6    C2   C3    109.03  3.000
 659  H2    C2   C1    112.82  3.000
 659  F6    C2   C1    110.42  3.000
 659  C3    C2   C1    102.20  3.000
 659  H3    C3   O7    112.86  3.000
 659  H3    C3   C4    112.59  3.000
 659  O7    C3   C4    106.44  3.000
 659  H3    C3   C2    112.37  3.000
 659  O7    C3   C2    110.67  3.000
 659  C4    C3   C2    101.18  3.000
 659  H4    C4   N29   107.28  3.000
 659  H4    C4   O5    110.32  3.000
 659  N29   C4   O5    110.01  3.000
 659  H4    C4   C3    111.27  3.000
 659  N29   C4   C3    111.59  3.000
 659  O5    C4   C3    106.40  3.000
 659  C4    O5   C1    111.35  3.000
 659  HO7   O7   C3    108.95  3.000
 659  H8    C8   C28   119.69  3.000
 659  H8    C8   C1    114.49  3.000
 659  C28   C8   C1    125.81  3.000
 659  O22   C9   C14   120.75  3.000
 659  O22   C9   C10   119.28  3.000
 659  C14   C9   C10   119.96  3.000
 659  H10   C10  C11   120.32  3.000
 659  H10   C10  C9    118.47  3.000
 659  C11   C10  C9    121.18  3.000
 659  C15   C11  C12   121.01  3.000
 659  C15   C11  C10   120.34  3.000
 659  C12   C11  C10   118.65  3.000
 659  H12   C12  C13   120.38  3.000
 659  H12   C12  C11   118.32  3.000
 659  C13   C12  C11   121.30  3.000
 659  C24   C13  C14   117.46  3.000
 659  C24   C13  C12   123.12  3.000
 659  C14   C13  C12   119.41  3.000
 659  O21   C14  C13   123.94  3.000
 659  O21   C14  C9    116.60  3.000
 659  C13   C14  C9    119.46  3.000
 659  C20   C15  C16   118.27  3.000
 659  C20   C15  C11   120.77  3.000
 659  C16   C15  C11   120.97  3.000
 659  H16   C16  C17   118.57  3.000
 659  H16   C16  C15   120.14  3.000
 659  C17   C16  C15   121.28  3.000
 659  H17   C17  C18   120.53  3.000
 659  H17   C17  C16   120.81  3.000
 659  C18   C17  C16   118.65  3.000
 659  F23   C18  C19   119.10  3.000
 659  F23   C18  C17   119.01  3.000
 659  C19   C18  C17   121.89  3.000
 659  H19   C19  C20   120.83  3.000
 659  H19   C19  C18   120.48  3.000
 659  C20   C19  C18   118.69  3.000
 659  H20   C20  C19   118.58  3.000
 659  H20   C20  C15   120.19  3.000
 659  C19   C20  C15   121.22  3.000
 659  HO21  O21  C14   106.31  3.000
 659  O26   C24  N25   122.11  3.000
 659  O26   C24  C13   120.00  3.000
 659  N25   C24  C13   117.89  3.000
 659  HN25  N25  C27   115.90  3.000
 659  HN25  N25  C24   119.18  3.000
 659  C27   N25  C24   124.91  3.000
 659  H27A  C27  H27   107.66  3.000
 659  H27A  C27  C28   111.20  3.000
 659  H27   C27  C28   111.01  3.000
 659  H27A  C27  N25   108.48  3.000
 659  H27   C27  N25   109.01  3.000
 659  C28   C27  N25   109.41  3.000
 659  H28   C28  C27   115.66  3.000
 659  H28   C28  C8    120.98  3.000
 659  C27   C28  C8    123.29  3.000
 659  C33   N29  C31   106.24  3.000
 659  C33   N29  C4    124.75  3.000
 659  C31   N29  C4    129.00  3.000
 659  C32   N30  C31   104.52  3.000
 659  H31   C31  N30   124.57  3.000
 659  H31   C31  N29   122.18  3.000
 659  N30   C31  N29   113.25  3.000
 659  C37   C32  C33   116.33  3.000
 659  C37   C32  N30   132.98  3.000
 659  C33   C32  N30   110.69  3.000
 659  N34   C33  C32   126.55  3.000
 659  N34   C33  N29   128.15  3.000
 659  C32   C33  N29   105.30  3.000
 659  C35   N34  C33   111.58  3.000
 659  H35   C35  N36   115.39  3.000
 659  H35   C35  N34   116.13  3.000
 659  N36   C35  N34   128.48  3.000
 659  C37   N36  C35   119.19  3.000
 659  N38   C37  N36   119.79  3.000
 659  N38   C37  C32   122.34  3.000
 659  N36   C37  C32   117.86  3.000
 659  HN38  N38  C39   118.34  3.000
 659  HN38  N38  C37   117.54  3.000
 659  C39   N38  C37   123.66  3.000
 659  H39B  C39  H39A  108.23  3.000
 659  H39B  C39  H39   108.44  3.000
 659  H39A  C39  H39   108.41  3.000
 659  H39B  C39  N38   112.09  3.000
 659  H39A  C39  N38   111.43  3.000
 659  H39   C39  N38   108.14  3.000
 659  HO22  O22  C9    110.39  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
 659  CONST_01  C12   C11  C10  C9      0.00   0.0  0
 659  CONST_02  C15   C11  C10  C9    180.00   0.0  0
 659  CONST_03  C12   C13  C14  C9      0.00   0.0  0
 659  CONST_04  C13   C14  C9   C10     0.00   0.0  0
 659  CONST_05  C13   C12  C11  C10     0.00   0.0  0
 659  CONST_08  C14   C9   C10  C11     0.00   0.0  0
 659  CONST_09  C14   C13  C12  C11     0.00   0.0  0
 659  CONST_10  C17   C16  C15  C11   180.00   0.0  0
 659  CONST_11  C19   C20  C15  C11   180.00   0.0  0
 659  CONST_14  C15   C11  C12  C13   180.00   0.0  0
 659  CONST_15  C18   C17  C16  C15     0.00   0.0  0
 659  CONST_16  C18   C19  C20  C15     0.00   0.0  0
 659  CONST_17  C19   C20  C15  C16     0.00   0.0  0
 659  CONST_18  C19   C18  C17  C16     0.00   0.0  0
 659  CONST_19  C20   C15  C16  C17     0.00   0.0  0
 659  CONST_20  C20   C19  C18  C17     0.00   0.0  0
 659  CONST_21  C32   N30  C31  N29     0.00   0.0  0
 659  CONST_22  N30   C32  C33  N29     0.00   0.0  0
 659  CONST_23  C37   C32  C33  N29   180.00   0.0  0
 659  CONST_24  C35   N34  C33  N29   180.00   0.0  0
 659  CONST_25  C33   N29  C31  N30     0.00   0.0  0
 659  CONST_26  N34   C33  C32  N30   180.00   0.0  0
 659  CONST_27  N36   C37  C32  N30   180.00   0.0  0
 659  CONST_28  C32   C33  N29  C31     0.00   0.0  0
 659  CONST_29  N34   C33  N29  C31   180.00   0.0  0
 659  CONST_30  C33   C32  N30  C31     0.00   0.0  0
 659  CONST_31  C37   C32  N30  C31   180.00   0.0  0
 659  CONST_32  C35   N34  C33  C32     0.00   0.0  0
 659  CONST_33  C35   N36  C37  C32     0.00   0.0  0
 659  CONST_34  N36   C37  C32  C33     0.00   0.0  0
 659  CONST_35  N36   C35  N34  C33     0.00   0.0  0
 659  CONST_36  C37   C32  C33  N34     0.00   0.0  0
 659  CONST_37  C37   N36  C35  N34     0.00   0.0  0
 659  CONST_38  N30   C31  N29  C4    180.00   0.0  0
 659  CONST_39  C32   C33  N29  C4    180.00   0.0  0
 659  CONST_40  N34   C33  N29  C4      0.00   0.0  0
 659  CONST_41  C24   C13  C14  C9    180.00   0.0  0
 659  CONST_42  O21   C14  C9   C10   180.00   0.0  0
 659  CONST_43  O22   C9   C10  C11   180.00   0.0  0
 659  CONST_44  C24   C13  C12  C11   180.00   0.0  0
 659  CONST_45  O21   C14  C13  C12   180.00   0.0  0
 659  CONST_46  O22   C9   C14  C13   180.00   0.0  0
 659  CONST_47  F23   C18  C17  C16   180.00   0.0  0
 659  CONST_48  F23   C18  C19  C20   180.00   0.0  0
 659  CONST_49  N38   C37  C32  N30     0.00   0.0  0
 659  CONST_50  N38   C37  C32  C33   180.00   0.0  0
 659  CONST_51  N38   C37  N36  C35   180.00   0.0  0
 659  CONST_52  H31   C31  N29  C4      0.00   0.0  0
 659  CONST_53  H12   C12  C11  C10   180.00   0.0  0
 659  CONST_54  H16   C16  C15  C11     0.00   0.0  0
 659  CONST_55  H20   C20  C15  C11     0.00   0.0  0
 659  CONST_56  H10   C10  C11  C12   180.00   0.0  0
 659  CONST_57  H17   C17  C16  C15   180.00   0.0  0
 659  CONST_58  H19   C19  C20  C15   180.00   0.0  0
 659  CONST_59  H35   C35  N34  C33   180.00   0.0  0
 659  CONST_60  C39   N38  C37  C32   180.00   0.0  0
 659  CONST_61  C39   N38  C37  N36     0.00   0.0  0
 659  CONST_62  HN38  N38  C37  C32     0.00   0.0  0
 659  CONST_63  C27   N25  C24  C13   180.00   0.0  0
 659  CONST_64  HN25  N25  C24  C13     0.00   0.0  0
 659  CONST_65  C27   N25  C24  O26     0.00   0.0  0
 659  Var_01    N25   C24  C13  C12    16.83  30.0  2
 659  Var_02    C27   C28  C8   C1   -176.21   0.0  2
 659  Var_03    H39   C39  N38  C37  -178.69  30.0  3
 659  Var_04    N25   C27  C28  C8    110.66  30.0  1
 659  Var_05    C28   C27  N25  C24   112.17  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
 659  chir_01  C1  C2  O5   C8  positiv
 659  chir_02  C2  F6  C3   C1  positiv
 659  chir_03  C3  O7  C4   C2  negativ
 659  chir_04  C4  O5  N29  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
 659  plan-1  C9    0.020
 659  plan-1  C10   0.020
 659  plan-1  C11   0.020
 659  plan-1  C12   0.020
 659  plan-1  C13   0.020
 659  plan-1  C14   0.020
 659  plan-1  C15   0.020
 659  plan-1  O21   0.020
 659  plan-1  C24   0.020
 659  plan-1  H10   0.020
 659  plan-1  H12   0.020
 659  plan-1  O22   0.020
 659  plan-2  C11   0.020
 659  plan-2  C15   0.020
 659  plan-2  C16   0.020
 659  plan-2  C17   0.020
 659  plan-2  C18   0.020
 659  plan-2  C19   0.020
 659  plan-2  C20   0.020
 659  plan-2  F23   0.020
 659  plan-2  H16   0.020
 659  plan-2  H17   0.020
 659  plan-2  H19   0.020
 659  plan-2  H20   0.020
 659  plan-3  C4    0.020
 659  plan-3  N29   0.020
 659  plan-3  N30   0.020
 659  plan-3  C31   0.020
 659  plan-3  C32   0.020
 659  plan-3  C33   0.020
 659  plan-3  N34   0.020
 659  plan-3  C35   0.020
 659  plan-3  N36   0.020
 659  plan-3  C37   0.020
 659  plan-3  N38   0.020
 659  plan-3  H31   0.020
 659  plan-3  H35   0.020
 659  plan-4  C37   0.020
 659  plan-4  N38   0.020
 659  plan-4  C39   0.020
 659  plan-4  HN38  0.020
 659  plan-5  C13   0.020
 659  plan-5  C24   0.020
 659  plan-5  N25   0.020
 659  plan-5  O26   0.020
 659  plan-5  C27   0.020
 659  plan-5  HN25  0.020
 659  plan-6  C1    0.020
 659  plan-6  C8    0.020
 659  plan-6  C27   0.020
 659  plan-6  C28   0.020
 659  plan-6  H8    0.020
 659  plan-6  H28   0.020

