# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  9 07:27:44 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: N-(2-hydroxyethyl)-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: OCCNc1ncnc2n(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
 719  719  N-(2-hydroxyethyl)-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  68  41  .  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_719
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
 719  N1    N  NR5   0  -0.532   2.4950  -1.9384  -0.4091
 719  C2    C  CR15  0   0.157   2.7727  -3.3691  -0.3795
 719  C3    C  CR56  0   0.471   3.4092  -0.9703  -0.7080
 719  C4    C  CR56  0   0.024   2.7281   0.2285  -0.5826
 719  N5    N  N     0  -0.461   1.4275   0.0090  -0.2147
 719  C6    C  CR15  0  -0.037   3.3068  -3.8114   0.9806
 719  C7    C  CR6   0  -0.141  -3.5872  -0.2627  -0.8683
 719  C8    C  CR15  0   0.120   1.3291  -1.2854  -0.1190
 719  O9    O  O     0  -0.490   1.5920  -4.0813  -0.5979
 719  C10   C  CR15  0  -0.028   2.0038  -4.1177   1.7210
 719  C11   C  CR6   0   0.239  -4.4679   0.3377  -1.7738
 719  C12   C  CR16  0  -0.406  -2.8029   0.5404  -0.0354
 719  C13   C  CR15  0   0.010   1.1463  -4.7186   0.5935
 719  C14   C  C     0   0.623  -3.5025  -1.7452  -0.8691
 719  N15   N  N     0  -0.459   4.6872  -1.1264  -1.0517
 719  C16   C  CR6   0   0.107  -2.9045   1.9212  -0.0634
 719  C17   C  CR6   0   0.328  -4.5944   1.7371  -1.7874
 719  C18   C  CR16  0  -0.410  -3.8194   2.5071  -0.9452
 719  C19   C  CR6   0   0.514   3.4685   1.3977  -0.8514
 719  N20   N  N     0  -0.490   4.7521   1.2570  -1.1979
 719  C21   C  CR16  0   0.043   5.2742   0.0346  -1.2801
 719  C22   C  CR6   0   0.083  -2.0617   2.7621   0.8088
 719  C23   C  C1    0  -0.258  -0.3171  -4.5300   0.8100
 719  O24   O  O     0  -0.535  -3.9702  -2.3913  -1.8176
 719  O25   O  OH1   0  -0.662   4.0570  -4.9754   0.7704
 719  N26   N  NH1   0  -0.648  -2.9244  -2.3401   0.1766
 719  C27   C  C1    0  -0.230  -1.1690  -3.9870  -0.0514
 719  C28   C  CR16  0  -0.295  -2.5631   3.9328   1.3775
 719  C29   C  CR16  0  -0.329  -0.7398   2.4054   1.0848
 719  O30   O  OH1   0  -0.663   2.1851  -5.0182   2.7746
 719  O31   O  OH1   0  -0.643  -5.2219  -0.3418  -2.6442
 719  O32   O  OH1   0  -0.632  -5.4459   2.3450  -2.6346
 719  C33   C  CR6   0   0.515  -0.4763   4.3399   2.4483
 719  C34   C  CR16  0  -0.400  -1.7765   4.7296   2.1964
 719  C35   C  CR16  0  -0.398   0.0574   3.1870   1.9062
 719  F36   F  F     0  -0.316   0.2909   5.1038   3.2425
 719  C37   C  CH2   0  -0.361  -2.6204  -3.7585   0.2424
 719  N38   N  NH1   0  -0.656   2.9299   2.6168  -0.7830
 719  C39   C  CH2   0  -0.285   3.6763   3.8393  -0.9849
 719  CA    C  CH2   0  -0.193   2.7316   5.0128  -1.1106
 719  OB    O  OH1   0  -0.663   2.0023   5.1365   0.0908
 719  H2    H  HCR5  0   0.288   3.4934  -3.5645  -1.1776
 719  H6    H  HCR5  0   0.264   3.8944  -3.0231   1.4672
 719  H8    H  HCR5  0   0.283   0.4259  -1.8136   0.1446
 719  H10   H  HCR5  0   0.256   1.5589  -3.1790   2.0698
 719  H12   H  HCR6  0   0.245  -2.0985   0.0900   0.6515
 719  H13   H  HCR5  0   0.261   1.3650  -5.7934   0.5314
 719  H18   H  HCR6  0   0.269  -3.9114   3.5854  -1.0022
 719  H21   H  HCR6  0   0.251   6.3193  -0.0064  -1.5685
 719  H23   H  H     0   0.268  -0.6740  -4.8836   1.7743
 719  HO25  H  HOH1  0   0.457   4.1514  -5.4282   1.6165
 719  HN26  H  HNH1  0   0.418  -2.6160  -1.7814   0.9557
 719  H27   H  H     0   0.265  -0.8304  -3.6484  -1.0259
 719  H28   H  HCR6  0   0.264  -3.5894   4.2283   1.1994
 719  H29   H  HCR6  0   0.297  -0.3051   1.5199   0.6351
 719  HO30  H  HOH1  0   0.471   1.8453  -4.6353   3.5871
 719  HO31  H  HOH1  0   0.483  -4.9313  -1.2859  -2.5912
 719  HO32  H  HOH1  0   0.476  -5.9030   1.6931  -3.1801
 719  H34   H  HCR6  0   0.280  -2.1760   5.6331   2.6378
 719  H35   H  HCR6  0   0.271   1.0822   2.9079   2.1130
 719  H37   H  HCH2  0   0.273  -2.8828  -4.1261   1.2349
 719  H37A  H  HCH2  0   0.271  -3.2513  -4.2785  -0.4777
 719  HN38  H  HNH1  0   0.401   1.9912   2.6959  -0.4239
 719  H39   H  HCH2  0   0.239   4.3820   4.0067  -0.1642
 719  H39A  H  HCH2  0   0.248   4.2642   3.7669  -1.9007
 719  HA    H  HCH2  0   0.216   3.3268   5.9091  -1.3221
 719  HAA   H  HCH2  0   0.215   2.0695   4.8519  -1.9690
 719  HOB   H  HOH1  0   0.458   1.2184   5.6655  -0.0781

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
 719  N1   C2    single    1.458  0.020  1.458
 719  N1   C3    aromatic  1.365  0.020  1.365
 719  N1   C8    aromatic  1.367  0.020  1.367
 719  C2   C6    single    1.527  0.020  1.527
 719  C2   O9    single    1.396  0.020  1.396
 719  C3   C4    aromatic  1.384  0.020  1.384
 719  C3   N15   aromatic  1.333  0.020  1.333
 719  C4   N5    aromatic  1.369  0.020  1.369
 719  C4   C19   aromatic  1.410  0.020  1.410
 719  N5   C8    aromatic  1.302  0.020  1.302
 719  C6   C10   single    1.530  0.020  1.530
 719  C6   O25   single    1.401  0.020  1.401
 719  C7   C11   aromatic  1.399  0.020  1.399
 719  C7   C12   aromatic  1.398  0.020  1.398
 719  C7   C14   single    1.485  0.020  1.485
 719  O9   C13   single    1.423  0.020  1.423
 719  C10  C13   single    1.539  0.020  1.539
 719  C10  O30   single    1.398  0.020  1.398
 719  C11  C17   aromatic  1.405  0.020  1.405
 719  C11  O31   single    1.337  0.020  1.337
 719  C12  C16   aromatic  1.385  0.020  1.385
 719  C13  C23   single    1.491  0.020  1.491
 719  C14  O24   double    1.239  0.020  1.239
 719  C14  N26   single    1.335  0.020  1.335
 719  N15  C21   aromatic  1.321  0.020  1.321
 719  C16  C18   aromatic  1.399  0.020  1.399
 719  C16  C22   single    1.476  0.020  1.476
 719  C17  C18   aromatic  1.379  0.020  1.379
 719  C17  O32   single    1.346  0.020  1.346
 719  C19  N20   aromatic  1.337  0.020  1.337
 719  C19  N38   single    1.335  0.020  1.335
 719  N20  C21   aromatic  1.332  0.020  1.332
 719  C22  C28   aromatic  1.395  0.020  1.395
 719  C22  C29   aromatic  1.397  0.020  1.397
 719  C23  C27   double    1.328  0.020  1.328
 719  N26  C37   single    1.452  0.020  1.452
 719  C27  C37   single    1.498  0.020  1.498
 719  C28  C34   aromatic  1.387  0.020  1.387
 719  C29  C35   aromatic  1.386  0.020  1.386
 719  C33  C34   aromatic  1.381  0.020  1.381
 719  C33  C35   aromatic  1.381  0.020  1.381
 719  C33  F36   single    1.343  0.020  1.343
 719  N38  C39   single    1.446  0.020  1.446
 719  C39  CA    single    1.512  0.020  1.512
 719  CA   OB    single    1.411  0.020  1.411
 719  C2   H2    single    0.970  0.020  1.090
 719  C6   H6    single    0.970  0.020  1.090
 719  C8   H8    single    0.930  0.020  1.080
 719  C10  H10   single    0.970  0.020  1.090
 719  C12  H12   single    0.930  0.020  1.080
 719  C13  H13   single    0.970  0.020  1.090
 719  C18  H18   single    0.930  0.020  1.080
 719  C21  H21   single    0.930  0.020  1.080
 719  C23  H23   single    0.930  0.020  1.080
 719  O25  HO25  single    0.850  0.020  0.980
 719  N26  HN26  single    0.860  0.020  1.020
 719  C27  H27   single    0.930  0.020  1.080
 719  C28  H28   single    0.930  0.020  1.080
 719  C29  H29   single    0.930  0.020  1.080
 719  O30  HO30  single    0.850  0.020  0.980
 719  O31  HO31  single    0.850  0.020  0.980
 719  O32  HO32  single    0.850  0.020  0.980
 719  C34  H34   single    0.930  0.020  1.080
 719  C35  H35   single    0.930  0.020  1.080
 719  C37  H37   single    0.970  0.020  1.090
 719  C37  H37A  single    0.970  0.020  1.090
 719  N38  HN38  single    0.860  0.020  1.020
 719  C39  H39   single    0.970  0.020  1.090
 719  C39  H39A  single    0.970  0.020  1.090
 719  CA   HA    single    0.970  0.020  1.090
 719  CA   HAA   single    0.970  0.020  1.090
 719  OB   HOB   single    0.850  0.020  0.980

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
 719  C8    N1   C3   106.19  3.000
 719  C8    N1   C2   128.82  3.000
 719  C3    N1   C2   124.97  3.000
 719  H2    C2   O9   110.63  3.000
 719  H2    C2   C6   111.60  3.000
 719  O9    C2   C6   106.71  3.000
 719  H2    C2   N1   106.63  3.000
 719  O9    C2   N1   109.66  3.000
 719  C6    C2   N1   111.66  3.000
 719  N15   C3   C4   126.63  3.000
 719  N15   C3   N1   128.02  3.000
 719  C4    C3   N1   105.36  3.000
 719  C19   C4   N5   133.08  3.000
 719  C19   C4   C3   116.26  3.000
 719  N5    C4   C3   110.66  3.000
 719  C8    N5   C4   104.53  3.000
 719  H6    C6   O25  112.13  3.000
 719  H6    C6   C10  112.67  3.000
 719  O25   C6   C10  111.25  3.000
 719  H6    C6   C2   111.99  3.000
 719  O25   C6   C2   107.12  3.000
 719  C10   C6   C2   101.03  3.000
 719  C14   C7   C12  122.81  3.000
 719  C14   C7   C11  117.66  3.000
 719  C12   C7   C11  119.50  3.000
 719  H8    C8   N5   124.61  3.000
 719  H8    C8   N1   122.12  3.000
 719  N5    C8   N1   113.26  3.000
 719  C13   O9   C2   111.25  3.000
 719  H10   C10  O30  111.39  3.000
 719  H10   C10  C13  109.96  3.000
 719  O30   C10  C13  111.90  3.000
 719  H10   C10  C6   109.17  3.000
 719  O30   C10  C6   112.55  3.000
 719  C13   C10  C6   101.43  3.000
 719  O31   C11  C17  116.68  3.000
 719  O31   C11  C7   123.94  3.000
 719  C17   C11  C7   119.37  3.000
 719  H12   C12  C16  118.40  3.000
 719  H12   C12  C7   120.29  3.000
 719  C16   C12  C7   121.31  3.000
 719  H13   C13  C23  109.11  3.000
 719  H13   C13  C10  108.21  3.000
 719  C23   C13  C10  113.02  3.000
 719  H13   C13  O9   109.18  3.000
 719  C23   C13  O9   111.86  3.000
 719  C10   C13  O9   105.31  3.000
 719  N26   C14  O24  122.05  3.000
 719  N26   C14  C7   117.98  3.000
 719  O24   C14  C7   119.96  3.000
 719  C21   N15  C3   111.58  3.000
 719  C22   C16  C18  120.48  3.000
 719  C22   C16  C12  120.95  3.000
 719  C18   C16  C12  118.57  3.000
 719  O32   C17  C18  119.18  3.000
 719  O32   C17  C11  120.85  3.000
 719  C18   C17  C11  119.96  3.000
 719  H18   C18  C17  118.40  3.000
 719  H18   C18  C16  120.35  3.000
 719  C17   C18  C16  121.22  3.000
 719  N38   C19  N20  119.79  3.000
 719  N38   C19  C4   122.40  3.000
 719  N20   C19  C4   117.80  3.000
 719  C21   N20  C19  119.27  3.000
 719  H21   C21  N20  115.39  3.000
 719  H21   C21  N15  116.16  3.000
 719  N20   C21  N15  128.46  3.000
 719  C29   C22  C28  118.29  3.000
 719  C29   C22  C16  120.78  3.000
 719  C28   C22  C16  120.93  3.000
 719  H23   C23  C27  119.86  3.000
 719  H23   C23  C13  114.18  3.000
 719  C27   C23  C13  125.96  3.000
 719  HO25  O25  C6   108.12  3.000
 719  HN26  N26  C37  116.28  3.000
 719  HN26  N26  C14  119.43  3.000
 719  C37   N26  C14  124.16  3.000
 719  H27   C27  C37  115.50  3.000
 719  H27   C27  C23  120.65  3.000
 719  C37   C27  C23  123.83  3.000
 719  H28   C28  C34  118.54  3.000
 719  H28   C28  C22  120.18  3.000
 719  C34   C28  C22  121.27  3.000
 719  H29   C29  C35  118.41  3.000
 719  H29   C29  C22  120.41  3.000
 719  C35   C29  C22  121.16  3.000
 719  HO30  O30  C10  109.57  3.000
 719  HO31  O31  C11  106.53  3.000
 719  HO32  O32  C17  110.50  3.000
 719  F36   C33  C35  119.09  3.000
 719  F36   C33  C34  119.04  3.000
 719  C35   C33  C34  121.87  3.000
 719  H34   C34  C33  120.61  3.000
 719  H34   C34  C28  120.74  3.000
 719  C33   C34  C28  118.66  3.000
 719  H35   C35  C33  120.41  3.000
 719  H35   C35  C29  120.84  3.000
 719  C33   C35  C29  118.75  3.000
 719  H37A  C37  H37  107.54  3.000
 719  H37A  C37  C27  111.01  3.000
 719  H37   C37  C27  111.10  3.000
 719  H37A  C37  N26  108.37  3.000
 719  H37   C37  N26  108.67  3.000
 719  C27   C37  N26  110.05  3.000
 719  HN38  N38  C39  117.64  3.000
 719  HN38  N38  C19  117.76  3.000
 719  C39   N38  C19  123.82  3.000
 719  H39A  C39  H39  106.98  3.000
 719  H39A  C39  CA   108.57  3.000
 719  H39   C39  CA   110.26  3.000
 719  H39A  C39  N38  109.83  3.000
 719  H39   C39  N38  110.92  3.000
 719  CA    C39  N38  110.19  3.000
 719  HAA   CA   HA   107.27  3.000
 719  HAA   CA   OB   111.56  3.000
 719  HA    CA   OB   111.91  3.000
 719  HAA   CA   C39  109.19  3.000
 719  HA    CA   C39  108.14  3.000
 719  OB    CA   C39  108.68  3.000
 719  HOB   OB   CA   108.69  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
 719  CONST_01  N5    C4   C3   N1      0.00   0.0  0
 719  CONST_02  C19   C4   C3   N1    180.00   0.0  0
 719  CONST_03  C21   N15  C3   N1    180.00   0.0  0
 719  CONST_04  C4    N5   C8   N1      0.00   0.0  0
 719  CONST_05  N5    C8   N1   C3      0.00   0.0  0
 719  CONST_06  C8    N5   C4   C3      0.00   0.0  0
 719  CONST_07  N20   C19  C4   C3      0.00   0.0  0
 719  CONST_08  N20   C21  N15  C3      0.00   0.0  0
 719  CONST_09  C8    N1   C3   C4      0.00   0.0  0
 719  CONST_10  C21   N15  C3   C4      0.00   0.0  0
 719  CONST_11  C21   N20  C19  C4      0.00   0.0  0
 719  CONST_12  N15   C3   C4   N5    180.00   0.0  0
 719  CONST_13  N20   C19  C4   N5    180.00   0.0  0
 719  CONST_14  C18   C17  C11  C7      0.00   0.0  0
 719  CONST_15  C18   C16  C12  C7      0.00   0.0  0
 719  CONST_16  C22   C16  C12  C7    180.00   0.0  0
 719  CONST_17  N15   C3   N1   C8    180.00   0.0  0
 719  CONST_18  C19   C4   N5   C8    180.00   0.0  0
 719  CONST_19  C16   C12  C7   C11     0.00   0.0  0
 719  CONST_20  C16   C18  C17  C11     0.00   0.0  0
 719  CONST_21  C17   C11  C7   C12     0.00   0.0  0
 719  CONST_22  C17   C18  C16  C12     0.00   0.0  0
 719  CONST_25  C19   C4   C3   N15     0.00   0.0  0
 719  CONST_26  C19   N20  C21  N15     0.00   0.0  0
 719  CONST_27  C34   C28  C22  C16   180.00   0.0  0
 719  CONST_28  C35   C29  C22  C16   180.00   0.0  0
 719  CONST_29  C22   C16  C18  C17   180.00   0.0  0
 719  CONST_32  C33   C34  C28  C22     0.00   0.0  0
 719  CONST_33  C33   C35  C29  C22     0.00   0.0  0
 719  CONST_34  C35   C29  C22  C28     0.00   0.0  0
 719  CONST_35  C35   C33  C34  C28     0.00   0.0  0
 719  CONST_36  C34   C28  C22  C29     0.00   0.0  0
 719  CONST_37  C34   C33  C35  C29     0.00   0.0  0
 719  CONST_38  C4    C3   N1   C2    180.00   0.0  0
 719  CONST_39  N15   C3   N1   C2      0.00   0.0  0
 719  CONST_40  N5    C8   N1   C2    180.00   0.0  0
 719  CONST_41  N38   C19  C4   C3    180.00   0.0  0
 719  CONST_42  N38   C19  C4   N5      0.00   0.0  0
 719  CONST_43  O32   C17  C11  C7    180.00   0.0  0
 719  CONST_44  O31   C11  C7   C12   180.00   0.0  0
 719  CONST_45  C17   C11  C7   C14   180.00   0.0  0
 719  CONST_46  C16   C12  C7   C14   180.00   0.0  0
 719  CONST_47  O32   C17  C18  C16   180.00   0.0  0
 719  CONST_48  O31   C11  C17  C18   180.00   0.0  0
 719  CONST_49  N38   C19  N20  C21   180.00   0.0  0
 719  CONST_50  F36   C33  C34  C28   180.00   0.0  0
 719  CONST_51  F36   C33  C35  C29   180.00   0.0  0
 719  CONST_52  H8    C8   N1   C2      0.00   0.0  0
 719  CONST_53  H21   C21  N15  C3    180.00   0.0  0
 719  CONST_54  H12   C12  C7   C11   180.00   0.0  0
 719  CONST_55  H18   C18  C17  C11   180.00   0.0  0
 719  CONST_56  H28   C28  C22  C16     0.00   0.0  0
 719  CONST_57  H29   C29  C22  C16     0.00   0.0  0
 719  CONST_58  H34   C34  C28  C22   180.00   0.0  0
 719  CONST_59  H35   C35  C29  C22   180.00   0.0  0
 719  CONST_60  C39   N38  C19  C4    180.00   0.0  0
 719  CONST_61  C39   N38  C19  N20     0.00   0.0  0
 719  CONST_62  HN38  N38  C19  C4      0.00   0.0  0
 719  CONST_63  C37   N26  C14  C7    180.00   0.0  0
 719  CONST_64  HN26  N26  C14  C7      0.00   0.0  0
 719  CONST_65  C37   N26  C14  O24     0.00   0.0  0
 719  Var_01    O24   C14  C7   C11    15.02  30.0  2
 719  Var_02    C37   C27  C23  C13  -176.84   0.0  2
 719  Var_03    CA    C39  N38  C19   168.82  30.0  3
 719  Var_04    C27   C37  N26  C14   100.48  30.0  3
 719  Var_05    N26   C37  C27  C23   118.49  30.0  3
 719  Var_06    OB    CA   C39  N38    61.66  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
 719  chir_01  C2   N1   C6   O9   negativ
 719  chir_02  C6   O25  C10  C2   positiv
 719  chir_03  C10  O30  C13  C6   positiv
 719  chir_04  C13  O9   C23  C10  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
 719  plan-1  C7    0.020
 719  plan-1  C11   0.020
 719  plan-1  C12   0.020
 719  plan-1  C14   0.020
 719  plan-1  C16   0.020
 719  plan-1  C17   0.020
 719  plan-1  C18   0.020
 719  plan-1  C22   0.020
 719  plan-1  O31   0.020
 719  plan-1  O32   0.020
 719  plan-1  H12   0.020
 719  plan-1  H18   0.020
 719  plan-2  C16   0.020
 719  plan-2  C22   0.020
 719  plan-2  C28   0.020
 719  plan-2  C29   0.020
 719  plan-2  C33   0.020
 719  plan-2  C34   0.020
 719  plan-2  C35   0.020
 719  plan-2  F36   0.020
 719  plan-2  H28   0.020
 719  plan-2  H29   0.020
 719  plan-2  H34   0.020
 719  plan-2  H35   0.020
 719  plan-3  N1    0.020
 719  plan-3  C2    0.020
 719  plan-3  C3    0.020
 719  plan-3  C4    0.020
 719  plan-3  N5    0.020
 719  plan-3  C8    0.020
 719  plan-3  N15   0.020
 719  plan-3  C19   0.020
 719  plan-3  N20   0.020
 719  plan-3  C21   0.020
 719  plan-3  N38   0.020
 719  plan-3  H8    0.020
 719  plan-3  H21   0.020
 719  plan-4  C19   0.020
 719  plan-4  N38   0.020
 719  plan-4  C39   0.020
 719  plan-4  HN38  0.020
 719  plan-5  C7    0.020
 719  plan-5  C14   0.020
 719  plan-5  O24   0.020
 719  plan-5  N26   0.020
 719  plan-5  C37   0.020
 719  plan-5  HN26  0.020
 719  plan-6  C13   0.020
 719  plan-6  C23   0.020
 719  plan-6  C27   0.020
 719  plan-6  C37   0.020
 719  plan-6  H23   0.020
 719  plan-6  H27   0.020

