# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  2 17:50:59 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: N-methyl-9-[(5E)-5,6,7-trideoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-ribo-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](O)[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
 542  542  N-methyl-9-[(5E)-5,6,7-trideoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine  ligand  64  39  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_542
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
 542  F30   F  F     0  -0.315   0.5907  -5.4563   2.8117
 542  C29   C  CR6   0   0.520   1.2016  -4.5310   2.0547
 542  C26   C  CR16  0  -0.399   2.5601  -4.6379   1.8306
 542  C25   C  CR16  0  -0.294   3.1832  -3.6755   1.0505
 542  C28   C  CR16  0  -0.414   0.4535  -3.4998   1.5208
 542  C27   C  CR16  0  -0.331   1.0917  -2.5486   0.7386
 542  C24   C  CR6   0   0.083   2.4648  -2.6164   0.4935
 542  C22   C  CR6   0   0.107   3.1368  -1.5925  -0.3306
 542  C21   C  CR16  0  -0.402   2.7575  -0.2638  -0.2706
 542  C23   C  CR16  0  -0.445   4.1763  -1.9495  -1.1997
 542  C33   C  CR6   0   0.314   4.7988  -1.0138  -1.9979
 542  O34   O  OH1   0  -0.625   5.7888  -1.3065  -2.8620
 542  C31   C  CR6   0   0.270   4.3890   0.3319  -1.9580
 542  O32   O  OH1   0  -0.625   4.9999   1.1809  -2.7834
 542  C20   C  CR6   0  -0.150   3.3831   0.7081  -1.0592
 542  C18   C  C     0   0.619   3.0076   2.1451  -1.0084
 542  O19   O  O     0  -0.534   3.3410   2.9083  -1.9262
 542  N17   N  NH1   0  -0.648   2.3239   2.5758   0.0548
 542  C16   C  CH2   0  -0.362   1.7832   3.9168   0.1930
 542  C15   C  C1    0  -0.234   0.3067   3.9039  -0.0589
 542  C14   C  C1    0  -0.250  -0.5990   4.1901   0.8684
 542  C6    C  CR15  0   0.016  -2.0795   4.1067   0.7037
 542  C4    C  CR15  0  -0.044  -2.7537   3.2673   1.7973
 542  O5    O  OH1   0  -0.655  -3.0300   4.0689   2.9087
 542  C2    C  CR15  0  -0.035  -3.9989   2.7519   1.0699
 542  O3    O  OH1   0  -0.663  -4.9771   3.7484   0.9720
 542  O13   O  O     0  -0.492  -2.4461   3.4860  -0.5240
 542  C1    C  CR15  0   0.161  -3.4334   2.5206  -0.3284
 542  N10   N  NR5   0  -0.537  -2.8493   1.1870  -0.4496
 542  C9    C  CR15  0   0.123  -1.5340   0.8180  -0.4033
 542  C11   C  CR56  0   0.475  -3.5613   0.0357  -0.6253
 542  N40   N  N     0  -0.458  -4.8830  -0.1076  -0.7200
 542  C39   C  CR16  0   0.038  -5.2245  -1.3740  -0.8763
 542  N38   N  N     0  -0.485  -4.4331  -2.4432  -0.9456
 542  C35   C  CR6   0   0.500  -3.1098  -2.2833  -0.8504
 542  C12   C  CR56  0   0.029  -2.6163  -0.9747  -0.6780
 542  N8    N  N     0  -0.463  -1.3543  -0.4643  -0.5381
 542  N7    N  NH1   0  -0.649  -2.3076  -3.3492  -0.9071
 542  C36   C  CH3   0  -0.514  -2.7819  -4.6944  -1.1244
 542  H26   H  HCR6  0   0.281   3.1268  -5.4512   2.2647
 542  H25   H  HCR6  0   0.265   4.2518  -3.7498   0.8934
 542  H28   H  HCR6  0   0.273  -0.6117  -3.4422   1.7054
 542  H27   H  HCR6  0   0.301   0.4965  -1.7572   0.2961
 542  H21   H  HCR6  0   0.246   1.9564   0.0138   0.4021
 542  H23   H  HCR6  0   0.277   4.4803  -2.9878  -1.2760
 542  HO34  H  HOH1  0   0.478   6.0129  -2.2423  -2.8074
 542  HO32  H  HOH1  0   0.477   4.5167   2.0389  -2.6999
 542  HN17  H  HNH1  0   0.418   2.1516   1.9447   0.8197
 542  H16   H  HCH2  0   0.273   2.0047   4.2778   1.1979
 542  H16A  H  HCH2  0   0.271   2.2955   4.5708  -0.5108
 542  H15   H  H     0   0.266   0.0021   3.5995  -1.0556
 542  H14   H  H     0   0.270  -0.2780   4.5139   1.8553
 542  H6    H  HCR5  0   0.265  -2.4999   5.1211   0.7338
 542  H4    H  HCR5  0   0.254  -2.1148   2.4170   2.0672
 542  HO5   H  HOH1  0   0.470  -3.1596   3.5030   3.6767
 542  H2    H  HCR5  0   0.263  -4.3941   1.8288   1.5108
 542  HO3   H  HOH1  0   0.453  -4.9881   4.2353   1.8055
 542  H1    H  HCR5  0   0.291  -4.2038   2.6052  -1.0984
 542  H9    H  HCR5  0   0.284  -0.7425   1.5376  -0.2701
 542  H39   H  HCR6  0   0.252  -6.2870  -1.5758  -0.9604
 542  HN7   H  HNH1  0   0.407  -1.3155  -3.1839  -0.9400
 542  H36   H  HCH3  0   0.251  -1.9375  -5.3709  -1.0296
 542  H36A  H  HCH3  0   0.243  -3.5305  -4.9728  -0.3841
 542  H36B  H  HCH3  0   0.238  -3.2189  -4.8227  -2.1163

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
 542  F30  C29   single    1.343  0.020  1.343
 542  C29  C26   aromatic  1.381  0.020  1.381
 542  C29  C28   aromatic  1.381  0.020  1.381
 542  C26  C25   aromatic  1.387  0.020  1.387
 542  C25  C24   aromatic  1.396  0.020  1.396
 542  C28  C27   aromatic  1.387  0.020  1.387
 542  C27  C24   aromatic  1.396  0.020  1.396
 542  C24  C22   single    1.476  0.020  1.476
 542  C22  C21   aromatic  1.383  0.020  1.383
 542  C22  C23   aromatic  1.401  0.020  1.401
 542  C21  C20   aromatic  1.399  0.020  1.399
 542  C23  C33   aromatic  1.378  0.020  1.378
 542  C33  O34   single    1.346  0.020  1.346
 542  C33  C31   aromatic  1.407  0.020  1.407
 542  C31  O32   single    1.332  0.020  1.332
 542  C31  C20   aromatic  1.400  0.020  1.400
 542  C20  C18   single    1.486  0.020  1.486
 542  C18  O19   double    1.239  0.020  1.239
 542  C18  N17   single    1.335  0.020  1.335
 542  N17  C16   single    1.452  0.020  1.452
 542  C16  C15   single    1.498  0.020  1.498
 542  C15  C14   double    1.327  0.020  1.327
 542  C14  C6    single    1.492  0.020  1.492
 542  C6   C4    single    1.535  0.020  1.535
 542  C6   O13   single    1.424  0.020  1.424
 542  C4   O5    single    1.398  0.020  1.398
 542  C4   C2    single    1.531  0.020  1.531
 542  C2   O3    single    1.400  0.020  1.400
 542  C2   C1    single    1.526  0.020  1.526
 542  O13  C1    single    1.395  0.020  1.395
 542  C1   N10   single    1.461  0.020  1.461
 542  N10  C9    aromatic  1.367  0.020  1.367
 542  N10  C11   aromatic  1.365  0.020  1.365
 542  C9   N8    aromatic  1.302  0.020  1.302
 542  C11  N40   aromatic  1.333  0.020  1.333
 542  C11  C12   aromatic  1.384  0.020  1.384
 542  N40  C39   aromatic  1.321  0.020  1.321
 542  C39  N38   aromatic  1.332  0.020  1.332
 542  N38  C35   aromatic  1.336  0.020  1.336
 542  C35  C12   aromatic  1.409  0.020  1.409
 542  C35  N7    single    1.335  0.020  1.335
 542  C12  N8    aromatic  1.368  0.020  1.368
 542  N7   C36   single    1.443  0.020  1.443
 542  C26  H26   single    0.930  0.020  1.080
 542  C25  H25   single    0.930  0.020  1.080
 542  C28  H28   single    0.930  0.020  1.080
 542  C27  H27   single    0.930  0.020  1.080
 542  C21  H21   single    0.930  0.020  1.080
 542  C23  H23   single    0.930  0.020  1.080
 542  O34  HO34  single    0.850  0.020  0.980
 542  O32  HO32  single    0.850  0.020  0.980
 542  N17  HN17  single    0.860  0.020  1.020
 542  C16  H16   single    0.970  0.020  1.090
 542  C16  H16A  single    0.970  0.020  1.090
 542  C15  H15   single    0.930  0.020  1.080
 542  C14  H14   single    0.930  0.020  1.080
 542  C6   H6    single    0.970  0.020  1.090
 542  C4   H4    single    0.970  0.020  1.090
 542  O5   HO5   single    0.850  0.020  0.980
 542  C2   H2    single    0.970  0.020  1.090
 542  O3   HO3   single    0.850  0.020  0.980
 542  C1   H1    single    0.970  0.020  1.090
 542  C9   H9    single    0.930  0.020  1.080
 542  C39  H39   single    0.930  0.020  1.080
 542  N7   HN7   single    0.860  0.020  1.020
 542  C36  H36   single    0.970  0.020  1.090
 542  C36  H36A  single    0.970  0.020  1.090
 542  C36  H36B  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
 542  C28   C29  C26   121.86  3.000
 542  C28   C29  F30   119.08  3.000
 542  C26   C29  F30   119.06  3.000
 542  H26   C26  C25   120.80  3.000
 542  H26   C26  C29   120.55  3.000
 542  C25   C26  C29   118.65  3.000
 542  H25   C25  C24   120.15  3.000
 542  H25   C25  C26   118.52  3.000
 542  C24   C25  C26   121.32  3.000
 542  H28   C28  C27   120.82  3.000
 542  H28   C28  C29   120.44  3.000
 542  C27   C28  C29   118.73  3.000
 542  H27   C27  C24   120.23  3.000
 542  H27   C27  C28   118.55  3.000
 542  C24   C27  C28   121.20  3.000
 542  C22   C24  C27   120.79  3.000
 542  C22   C24  C25   120.98  3.000
 542  C27   C24  C25   118.23  3.000
 542  C23   C22  C21   118.37  3.000
 542  C23   C22  C24   120.49  3.000
 542  C21   C22  C24   121.15  3.000
 542  H21   C21  C20   120.20  3.000
 542  H21   C21  C22   118.46  3.000
 542  C20   C21  C22   121.34  3.000
 542  H23   C23  C33   118.85  3.000
 542  H23   C23  C22   119.70  3.000
 542  C33   C23  C22   121.42  3.000
 542  C31   C33  O34   116.12  3.000
 542  C31   C33  C23   120.08  3.000
 542  O34   C33  C23   123.79  3.000
 542  HO34  O34  C33   110.22  3.000
 542  C20   C31  O32   123.76  3.000
 542  C20   C31  C33   118.96  3.000
 542  O32   C31  C33   117.27  3.000
 542  HO32  O32  C31   106.07  3.000
 542  C18   C20  C31   117.60  3.000
 542  C18   C20  C21   122.64  3.000
 542  C31   C20  C21   119.75  3.000
 542  N17   C18  O19   121.92  3.000
 542  N17   C18  C20   117.93  3.000
 542  O19   C18  C20   120.14  3.000
 542  HN17  N17  C16   116.29  3.000
 542  HN17  N17  C18   119.37  3.000
 542  C16   N17  C18   124.34  3.000
 542  H16A  C16  H16   107.54  3.000
 542  H16A  C16  C15   111.11  3.000
 542  H16   C16  C15   110.98  3.000
 542  H16A  C16  N17   108.54  3.000
 542  H16   C16  N17   108.52  3.000
 542  C15   C16  N17   110.06  3.000
 542  H15   C15  C14   120.68  3.000
 542  H15   C15  C16   115.68  3.000
 542  C14   C15  C16   123.59  3.000
 542  H14   C14  C6    114.19  3.000
 542  H14   C14  C15   119.79  3.000
 542  C6    C14  C15   126.01  3.000
 542  H6    C6   O13   109.13  3.000
 542  H6    C6   C4    108.51  3.000
 542  O13   C6   C4    105.25  3.000
 542  H6    C6   C14   108.97  3.000
 542  O13   C6   C14   112.03  3.000
 542  C4    C6   C14   112.82  3.000
 542  H4    C4   C2    109.24  3.000
 542  H4    C4   O5    111.34  3.000
 542  C2    C4   O5    114.20  3.000
 542  H4    C4   C6    110.08  3.000
 542  C2    C4   C6    101.70  3.000
 542  O5    C4   C6    109.87  3.000
 542  HO5   O5   C4    108.90  3.000
 542  H2    C2   C1    111.99  3.000
 542  H2    C2   O3    112.06  3.000
 542  C1    C2   O3    107.63  3.000
 542  H2    C2   C4    112.67  3.000
 542  C1    C2   C4    100.65  3.000
 542  O3    C2   C4    111.21  3.000
 542  HO3   O3   C2    107.86  3.000
 542  C1    O13  C6    111.29  3.000
 542  H1    C1   N10   107.11  3.000
 542  H1    C1   O13   110.29  3.000
 542  N10   C1   O13   109.71  3.000
 542  H1    C1   C2    111.88  3.000
 542  N10   C1   C2    111.26  3.000
 542  O13   C1   C2    106.62  3.000
 542  C11   N10  C9    106.17  3.000
 542  C11   N10  C1    124.90  3.000
 542  C9    N10  C1    128.93  3.000
 542  H9    C9   N8    124.67  3.000
 542  H9    C9   N10   122.04  3.000
 542  N8    C9   N10   113.28  3.000
 542  C12   C11  N40   126.57  3.000
 542  C12   C11  N10   105.33  3.000
 542  N40   C11  N10   128.10  3.000
 542  C39   N40  C11   111.58  3.000
 542  H39   C39  N38   115.38  3.000
 542  H39   C39  N40   116.15  3.000
 542  N38   C39  N40   128.47  3.000
 542  C35   N38  C39   119.25  3.000
 542  N7    C35  C12   122.41  3.000
 542  N7    C35  N38   119.77  3.000
 542  C12   C35  N38   117.82  3.000
 542  N8    C12  C35   132.99  3.000
 542  N8    C12  C11   110.69  3.000
 542  C35   C12  C11   116.31  3.000
 542  C12   N8   C9    104.52  3.000
 542  HN7   N7   C36   118.18  3.000
 542  HN7   N7   C35   117.56  3.000
 542  C36   N7   C35   123.58  3.000
 542  H36B  C36  H36A  108.21  3.000
 542  H36B  C36  H36   108.51  3.000
 542  H36A  C36  H36   108.41  3.000
 542  H36B  C36  N7    112.22  3.000
 542  H36A  C36  N7    111.22  3.000
 542  H36   C36  N7    108.18  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
 542  CONST_01  C24   C25  C26  C29     0.00   0.0  0
 542  CONST_02  C24   C27  C28  C29     0.00   0.0  0
 542  CONST_03  C27   C28  C29  C26     0.00   0.0  0
 542  CONST_04  C27   C24  C25  C26     0.00   0.0  0
 542  CONST_05  C22   C24  C25  C26   180.00   0.0  0
 542  CONST_06  C28   C29  C26  C25     0.00   0.0  0
 542  CONST_07  C28   C27  C24  C25     0.00   0.0  0
 542  CONST_10  C22   C24  C27  C28   180.00   0.0  0
 542  CONST_13  C20   C21  C22  C24   180.00   0.0  0
 542  CONST_14  C33   C23  C22  C24   180.00   0.0  0
 542  CONST_15  C31   C20  C21  C22     0.00   0.0  0
 542  CONST_16  C31   C33  C23  C22     0.00   0.0  0
 542  CONST_17  C33   C23  C22  C21     0.00   0.0  0
 542  CONST_18  C33   C31  C20  C21     0.00   0.0  0
 542  CONST_19  C20   C21  C22  C23     0.00   0.0  0
 542  CONST_20  C20   C31  C33  C23     0.00   0.0  0
 542  CONST_21  C12   N8   C9   N10     0.00   0.0  0
 542  CONST_22  C39   N40  C11  N10   180.00   0.0  0
 542  CONST_23  C35   C12  C11  N10   180.00   0.0  0
 542  CONST_24  N8    C12  C11  N10     0.00   0.0  0
 542  CONST_25  N40   C11  N10  C9    180.00   0.0  0
 542  CONST_26  C12   C11  N10  C9      0.00   0.0  0
 542  CONST_27  C11   C12  N8   C9      0.00   0.0  0
 542  CONST_28  C35   C12  N8   C9    180.00   0.0  0
 542  CONST_29  N8    C9   N10  C11     0.00   0.0  0
 542  CONST_30  N38   C39  N40  C11     0.00   0.0  0
 542  CONST_31  N38   C35  C12  C11     0.00   0.0  0
 542  CONST_32  C35   C12  C11  N40     0.00   0.0  0
 542  CONST_33  N8    C12  C11  N40   180.00   0.0  0
 542  CONST_34  C35   N38  C39  N40     0.00   0.0  0
 542  CONST_35  C12   C11  N40  C39     0.00   0.0  0
 542  CONST_36  C12   C35  N38  C39     0.00   0.0  0
 542  CONST_37  N8    C12  C35  N38   180.00   0.0  0
 542  CONST_38  N8    C9   N10  C1    180.00   0.0  0
 542  CONST_39  N40   C11  N10  C1      0.00   0.0  0
 542  CONST_40  C12   C11  N10  C1    180.00   0.0  0
 542  CONST_41  C25   C26  C29  F30   180.00   0.0  0
 542  CONST_42  C27   C28  C29  F30   180.00   0.0  0
 542  CONST_43  C18   C20  C21  C22   180.00   0.0  0
 542  CONST_44  O34   C33  C23  C22   180.00   0.0  0
 542  CONST_45  O32   C31  C20  C21   180.00   0.0  0
 542  CONST_46  O32   C31  C33  C23   180.00   0.0  0
 542  CONST_47  C18   C20  C31  C33   180.00   0.0  0
 542  CONST_48  C20   C31  C33  O34   180.00   0.0  0
 542  CONST_49  N7    C35  C12  C11   180.00   0.0  0
 542  CONST_50  N7    C35  N38  C39   180.00   0.0  0
 542  CONST_51  N7    C35  C12  N8      0.00   0.0  0
 542  CONST_52  H25   C25  C26  C29   180.00   0.0  0
 542  CONST_53  H27   C27  C28  C29   180.00   0.0  0
 542  CONST_54  H28   C28  C29  C26   180.00   0.0  0
 542  CONST_55  H26   C26  C29  C28   180.00   0.0  0
 542  CONST_56  H21   C21  C22  C24     0.00   0.0  0
 542  CONST_57  H23   C23  C22  C24     0.00   0.0  0
 542  CONST_58  H9    C9   N10  C1      0.00   0.0  0
 542  CONST_59  H39   C39  N40  C11   180.00   0.0  0
 542  CONST_60  C36   N7   C35  N38     0.00   0.0  0
 542  CONST_61  C36   N7   C35  C12   180.00   0.0  0
 542  CONST_62  HN7   N7   C35  N38   180.00   0.0  0
 542  CONST_63  C16   N17  C18  C20   180.00   0.0  0
 542  CONST_64  HN17  N17  C18  C20     0.00   0.0  0
 542  CONST_65  C16   N17  C18  O19     0.00   0.0  0
 542  Var_01    O19   C18  C20  C21  -162.51  30.0  2
 542  Var_02    C6    C14  C15  C16  -175.68   0.0  2
 542  Var_03    H36   C36  N7   C35  -174.62  30.0  3
 542  Var_04    C15   C16  N17  C18   103.00  30.0  3
 542  Var_05    C14   C15  C16  N17   114.92  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
 542  chir_01  C6  C14  C4   O13  positiv
 542  chir_02  C4  O5   C2   C6   negativ
 542  chir_03  C2  O3   C1   C4   negativ
 542  chir_04  C1  O13  N10  C2   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
 542  plan-1  F30   0.020
 542  plan-1  C29   0.020
 542  plan-1  C26   0.020
 542  plan-1  C25   0.020
 542  plan-1  C28   0.020
 542  plan-1  C27   0.020
 542  plan-1  C24   0.020
 542  plan-1  C22   0.020
 542  plan-1  H26   0.020
 542  plan-1  H25   0.020
 542  plan-1  H28   0.020
 542  plan-1  H27   0.020
 542  plan-2  C24   0.020
 542  plan-2  C22   0.020
 542  plan-2  C21   0.020
 542  plan-2  C23   0.020
 542  plan-2  C33   0.020
 542  plan-2  O34   0.020
 542  plan-2  C31   0.020
 542  plan-2  O32   0.020
 542  plan-2  C20   0.020
 542  plan-2  C18   0.020
 542  plan-2  H21   0.020
 542  plan-2  H23   0.020
 542  plan-3  C1    0.020
 542  plan-3  N10   0.020
 542  plan-3  C9    0.020
 542  plan-3  C11   0.020
 542  plan-3  N40   0.020
 542  plan-3  C39   0.020
 542  plan-3  N38   0.020
 542  plan-3  C35   0.020
 542  plan-3  C12   0.020
 542  plan-3  N8    0.020
 542  plan-3  N7    0.020
 542  plan-3  H9    0.020
 542  plan-3  H39   0.020
 542  plan-4  C35   0.020
 542  plan-4  N7    0.020
 542  plan-4  C36   0.020
 542  plan-4  HN7   0.020
 542  plan-5  C20   0.020
 542  plan-5  C18   0.020
 542  plan-5  O19   0.020
 542  plan-5  N17   0.020
 542  plan-5  C16   0.020
 542  plan-5  HN17  0.020
 542  plan-6  C16   0.020
 542  plan-6  C15   0.020
 542  plan-6  C14   0.020
 542  plan-6  C6    0.020
 542  plan-6  H15   0.020
 542  plan-6  H14   0.020

