# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 22:50:08 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: N-ethyl-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: CCNc1ncnc2n(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
 619  619  N-ethyl-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  67  40  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_619
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
 619  F30   F  F     0  -0.315   0.5319  -4.5465   5.0897
 619  C29   C  CR6   0   0.516   0.9223  -4.0451   3.9069
 619  C26   C  CR16  0  -0.397   2.1432  -4.4258   3.3861
 619  C25   C  CR16  0  -0.298   2.5383  -3.8992   2.1658
 619  C28   C  CR16  0  -0.404   0.0936  -3.1599   3.2464
 619  C27   C  CR16  0  -0.321   0.5030  -2.6463   2.0255
 619  C24   C  CR6   0   0.092   1.7291  -3.0050   1.4617
 619  C22   C  CR6   0   0.095   2.1632  -2.4551   0.1604
 619  C21   C  CR16  0  -0.429   1.8132  -1.1723  -0.2310
 619  C23   C  CR16  0  -0.407   2.9574  -3.2231  -0.7011
 619  C33   C  CR6   0   0.328   3.4027  -2.7182  -1.9029
 619  O34   O  OH1   0  -0.630   4.1684  -3.4869  -2.6984
 619  C31   C  CR6   0   0.242   3.0508  -1.4132  -2.2928
 619  O32   O  OH1   0  -0.643   3.5268  -0.9944  -3.4672
 619  C20   C  CR6   0  -0.156   2.2342  -0.6434  -1.4574
 619  C18   C  C     0   0.632   1.9034   0.7339  -1.9086
 619  O19   O  O     0  -0.545   2.4467   1.2005  -2.9234
 619  N17   N  NH1   0  -0.665   1.0248   1.4499  -1.2091
 619  C16   C  CH2   0  -0.313   0.7280   2.8436  -1.5100
 619  C15   C  C1    0  -0.270  -0.5837   3.2282  -0.9024
 619  C14   C  C1    0  -0.238  -0.6875   4.0780   0.1116
 619  C6    C  CR15  0  -0.004  -1.9468   4.4815   0.8149
 619  C4    C  CR15  0  -0.059  -1.8896   4.1082   2.3167
 619  O5    O  OH1   0  -0.657  -1.7869   5.2639   3.1026
 619  C2    C  CR15  0  -0.007  -3.2166   3.3505   2.5485
 619  O3    O  OH1   0  -0.666  -4.2306   4.2343   2.9281
 619  O13   O  O     0  -0.472  -3.1009   3.8536   0.2820
 619  C1    C  CR15  0   0.120  -3.5506   2.8522   1.1470
 619  N10   N  NR5   0  -0.526  -2.9213   1.5814   0.8243
 619  C9    C  CR15  0   0.121  -1.7982   1.0087   1.3543
 619  C11   C  CR56  0   0.486  -3.1879   0.8878  -0.3274
 619  N40   N  N     0  -0.457  -4.1767   1.0892  -1.1953
 619  C39   C  CR16  0   0.041  -4.1247   0.2316  -2.1991
 619  N38   N  N     0  -0.487  -3.2347  -0.7337  -2.4201
 619  C35   C  CR6   0   0.520  -2.2388  -0.9158  -1.5471
 619  C12   C  CR56  0   0.022  -2.1997  -0.0739  -0.4171
 619  N8    N  N     0  -0.481  -1.3421   0.0153   0.6488
 619  N7    N  NH1   0  -0.656  -1.3303  -1.8659  -1.7688
 619  C36   C  CH2   0  -0.260  -1.3488  -2.7475  -2.9196
 619  C37   C  CH3   0  -0.707  -0.1928  -3.7245  -2.8474
 619  H26   H  HCR6  0   0.282   2.7814  -5.1140   3.9244
 619  H25   H  HCR6  0   0.265   3.5064  -4.1822   1.7730
 619  H28   H  HCR6  0   0.279  -0.8616  -2.8798   3.6708
 619  H27   H  HCR6  0   0.283  -0.1575  -1.9565   1.5145
 619  H21   H  HCR6  0   0.272   1.2260  -0.5675   0.4469
 619  H23   H  HCR6  0   0.269   3.2281  -4.2390  -0.4399
 619  HO34  H  HOH1  0   0.476   4.4083  -3.0061  -3.5003
 619  HO32  H  HOH1  0   0.485   3.2457  -0.0440  -3.5552
 619  HN17  H  HNH1  0   0.418   0.5811   1.0533  -0.3948
 619  H16   H  HCH2  0   0.257   1.5287   3.4879  -1.1361
 619  H16A  H  HCH2  0   0.263   0.6877   2.9677  -2.5929
 619  H15   H  H     0   0.267  -1.4639   2.7653  -1.3355
 619  H14   H  H     0   0.271   0.2104   4.5405   0.5148
 619  H6    H  HCR5  0   0.278  -2.0797   5.5652   0.7204
 619  H4    H  HCR5  0   0.260  -1.0424   3.4423   2.5076
 619  HO5   H  HOH1  0   0.472  -1.4044   5.0278   3.9546
 619  H2    H  HCR5  0   0.255  -3.1080   2.5347   3.2735
 619  HO3   H  HOH1  0   0.452  -3.8044   4.9973   3.3425
 619  H1    H  HCR5  0   0.294  -4.6229   2.7239   0.9999
 619  H9    H  HCR5  0   0.305  -1.3561   1.3417   2.2803
 619  H39   H  HCR6  0   0.254  -4.9045   0.3241  -2.9472
 619  HN7   H  HNH1  0   0.404  -0.5601  -1.9435  -1.1227
 619  H36   H  HCH2  0   0.239  -2.2973  -3.2880  -2.9501
 619  H36A  H  HCH2  0   0.237  -1.2890  -2.1612  -3.8398
 619  H37   H  HCH3  0   0.234   0.7660  -3.2060  -2.8590
 619  H37A  H  HCH3  0   0.235  -0.2380  -4.3340  -1.9441
 619  H37B  H  HCH3  0   0.252  -0.2179  -4.3930  -3.7061

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
 619  F30  C29   single    1.343  0.020  1.343
 619  C29  C26   aromatic  1.381  0.020  1.381
 619  C29  C28   aromatic  1.381  0.020  1.381
 619  C26  C25   aromatic  1.387  0.020  1.387
 619  C25  C24   aromatic  1.397  0.020  1.397
 619  C28  C27   aromatic  1.386  0.020  1.386
 619  C27  C24   aromatic  1.396  0.020  1.396
 619  C24  C22   single    1.478  0.020  1.478
 619  C22  C21   aromatic  1.386  0.020  1.386
 619  C22  C23   aromatic  1.401  0.020  1.401
 619  C21  C20   aromatic  1.400  0.020  1.400
 619  C23  C33   aromatic  1.378  0.020  1.378
 619  C33  O34   single    1.345  0.020  1.345
 619  C33  C31   aromatic  1.407  0.020  1.407
 619  C31  O32   single    1.335  0.020  1.335
 619  C31  C20   aromatic  1.399  0.020  1.399
 619  C20  C18   single    1.487  0.020  1.487
 619  C18  O19   double    1.242  0.020  1.242
 619  C18  N17   single    1.332  0.020  1.332
 619  N17  C16   single    1.456  0.020  1.456
 619  C16  C15   single    1.496  0.020  1.496
 619  C15  C14   double    1.327  0.020  1.327
 619  C14  C6    single    1.498  0.020  1.498
 619  C6   C4    single    1.549  0.020  1.549
 619  C6   O13   single    1.418  0.020  1.418
 619  C4   O5    single    1.401  0.020  1.401
 619  C4   C2    single    1.546  0.020  1.546
 619  C2   O3    single    1.398  0.020  1.398
 619  C2   C1    single    1.525  0.020  1.525
 619  O13  C1    single    1.398  0.020  1.398
 619  C1   N10   single    1.454  0.020  1.454
 619  N10  C9    aromatic  1.368  0.020  1.368
 619  N10  C11   aromatic  1.371  0.020  1.371
 619  C9   N8    aromatic  1.301  0.020  1.301
 619  C11  N40   aromatic  1.331  0.020  1.331
 619  C11  C12   aromatic  1.382  0.020  1.382
 619  N40  C39   aromatic  1.321  0.020  1.321
 619  C39  N38   aromatic  1.331  0.020  1.331
 619  N38  C35   aromatic  1.337  0.020  1.337
 619  C35  C12   aromatic  1.410  0.020  1.410
 619  C35  N7    single    1.333  0.020  1.333
 619  C12  N8    aromatic  1.371  0.020  1.371
 619  N7   C36   single    1.450  0.020  1.450
 619  C36  C37   single    1.515  0.020  1.515
 619  C26  H26   single    0.930  0.020  1.080
 619  C25  H25   single    0.930  0.020  1.080
 619  C28  H28   single    0.930  0.020  1.080
 619  C27  H27   single    0.930  0.020  1.080
 619  C21  H21   single    0.930  0.020  1.080
 619  C23  H23   single    0.930  0.020  1.080
 619  O34  HO34  single    0.850  0.020  0.980
 619  O32  HO32  single    0.850  0.020  0.980
 619  N17  HN17  single    0.860  0.020  1.020
 619  C16  H16   single    0.970  0.020  1.090
 619  C16  H16A  single    0.970  0.020  1.090
 619  C15  H15   single    0.930  0.020  1.080
 619  C14  H14   single    0.930  0.020  1.080
 619  C6   H6    single    0.970  0.020  1.090
 619  C4   H4    single    0.970  0.020  1.090
 619  O5   HO5   single    0.850  0.020  0.980
 619  C2   H2    single    0.970  0.020  1.090
 619  O3   HO3   single    0.850  0.020  0.980
 619  C1   H1    single    0.970  0.020  1.090
 619  C9   H9    single    0.930  0.020  1.080
 619  C39  H39   single    0.930  0.020  1.080
 619  N7   HN7   single    0.860  0.020  1.020
 619  C36  H36   single    0.970  0.020  1.090
 619  C36  H36A  single    0.970  0.020  1.090
 619  C37  H37   single    0.970  0.020  1.090
 619  C37  H37A  single    0.970  0.020  1.090
 619  C37  H37B  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
 619  C28   C29  C26   121.80  3.000
 619  C28   C29  F30   119.09  3.000
 619  C26   C29  F30   119.10  3.000
 619  H26   C26  C25   120.75  3.000
 619  H26   C26  C29   120.61  3.000
 619  C25   C26  C29   118.63  3.000
 619  H25   C25  C24   120.18  3.000
 619  H25   C25  C26   118.35  3.000
 619  C24   C25  C26   121.46  3.000
 619  H28   C28  C27   120.68  3.000
 619  H28   C28  C29   120.53  3.000
 619  C27   C28  C29   118.78  3.000
 619  H27   C27  C24   120.56  3.000
 619  H27   C27  C28   118.12  3.000
 619  C24   C27  C28   121.32  3.000
 619  C22   C24  C27   121.20  3.000
 619  C22   C24  C25   120.80  3.000
 619  C27   C24  C25   118.01  3.000
 619  C23   C22  C21   118.48  3.000
 619  C23   C22  C24   120.27  3.000
 619  C21   C22  C24   121.25  3.000
 619  H21   C21  C20   120.06  3.000
 619  H21   C21  C22   118.52  3.000
 619  C20   C21  C22   121.40  3.000
 619  H23   C23  C33   118.25  3.000
 619  H23   C23  C22   120.50  3.000
 619  C33   C23  C22   121.25  3.000
 619  C31   C33  O34   120.56  3.000
 619  C31   C33  C23   120.07  3.000
 619  O34   C33  C23   119.37  3.000
 619  HO34  O34  C33   110.36  3.000
 619  C20   C31  O32   124.13  3.000
 619  C20   C31  C33   119.40  3.000
 619  O32   C31  C33   116.47  3.000
 619  HO32  O32  C31   106.07  3.000
 619  C18   C20  C31   117.28  3.000
 619  C18   C20  C21   123.29  3.000
 619  C31   C20  C21   119.38  3.000
 619  N17   C18  O19   121.04  3.000
 619  N17   C18  C20   119.04  3.000
 619  O19   C18  C20   119.91  3.000
 619  HN17  N17  C16   116.97  3.000
 619  HN17  N17  C18   120.19  3.000
 619  C16   N17  C18   122.71  3.000
 619  H16A  C16  H16   107.43  3.000
 619  H16A  C16  C15   109.98  3.000
 619  H16   C16  C15   110.59  3.000
 619  H16A  C16  N17   108.76  3.000
 619  H16   C16  N17   110.11  3.000
 619  C15   C16  N17   109.92  3.000
 619  H15   C15  C14   120.99  3.000
 619  H15   C15  C16   116.08  3.000
 619  C14   C15  C16   122.93  3.000
 619  H14   C14  C6    113.93  3.000
 619  H14   C14  C15   119.41  3.000
 619  C6    C14  C15   126.66  3.000
 619  H6    C6   O13   107.87  3.000
 619  H6    C6   C4    109.06  3.000
 619  O13   C6   C4    106.73  3.000
 619  H6    C6   C14   109.14  3.000
 619  O13   C6   C14   112.87  3.000
 619  C4    C6   C14   111.06  3.000
 619  H4    C4   C2    109.89  3.000
 619  H4    C4   O5    110.32  3.000
 619  C2    C4   O5    112.52  3.000
 619  H4    C4   C6    110.15  3.000
 619  C2    C4   C6    103.41  3.000
 619  O5    C4   C6    110.35  3.000
 619  HO5   O5   C4    108.84  3.000
 619  H2    C2   C1    112.72  3.000
 619  H2    C2   O3    111.27  3.000
 619  C1    C2   O3    107.30  3.000
 619  H2    C2   C4    112.25  3.000
 619  C1    C2   C4    102.15  3.000
 619  O3    C2   C4    110.71  3.000
 619  HO3   O3   C2    107.19  3.000
 619  C1    O13  C6    110.28  3.000
 619  H1    C1   N10   107.03  3.000
 619  H1    C1   O13   108.50  3.000
 619  N10   C1   O13   110.46  3.000
 619  H1    C1   C2    112.22  3.000
 619  N10   C1   C2    113.26  3.000
 619  O13   C1   C2    105.32  3.000
 619  C11   N10  C9    105.87  3.000
 619  C11   N10  C1    122.99  3.000
 619  C9    N10  C1    129.44  3.000
 619  H9    C9   N8    123.88  3.000
 619  H9    C9   N10   122.68  3.000
 619  N8    C9   N10   113.42  3.000
 619  C12   C11  N40   126.46  3.000
 619  C12   C11  N10   105.53  3.000
 619  N40   C11  N10   128.01  3.000
 619  C39   N40  C11   111.59  3.000
 619  H39   C39  N38   115.34  3.000
 619  H39   C39  N40   116.13  3.000
 619  N38   C39  N40   128.53  3.000
 619  C35   N38  C39   119.23  3.000
 619  N7    C35  C12   122.68  3.000
 619  N7    C35  N38   119.75  3.000
 619  C12   C35  N38   117.57  3.000
 619  N8    C12  C35   132.80  3.000
 619  N8    C12  C11   110.58  3.000
 619  C35   C12  C11   116.61  3.000
 619  C12   N8   C9    104.59  3.000
 619  HN7   N7   C36   118.13  3.000
 619  HN7   N7   C35   117.96  3.000
 619  C36   N7   C35   123.83  3.000
 619  H36A  C36  H36   106.84  3.000
 619  H36A  C36  C37   110.14  3.000
 619  H36   C36  C37   110.17  3.000
 619  H36A  C36  N7    109.97  3.000
 619  H36   C36  N7    109.53  3.000
 619  C37   C36  N7    110.15  3.000
 619  H37B  C37  H37A  108.02  3.000
 619  H37B  C37  H37   107.69  3.000
 619  H37A  C37  H37   108.13  3.000
 619  H37B  C37  C36   109.92  3.000
 619  H37A  C37  C36   111.60  3.000
 619  H37   C37  C36   111.34  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
 619  CONST_01  C24   C25  C26  C29     0.00   0.0  0
 619  CONST_02  C24   C27  C28  C29     0.00   0.0  0
 619  CONST_03  C27   C28  C29  C26     0.00   0.0  0
 619  CONST_04  C27   C24  C25  C26     0.00   0.0  0
 619  CONST_05  C22   C24  C25  C26   180.00   0.0  0
 619  CONST_06  C28   C29  C26  C25     0.00   0.0  0
 619  CONST_07  C28   C27  C24  C25     0.00   0.0  0
 619  CONST_10  C22   C24  C27  C28   180.00   0.0  0
 619  CONST_13  C20   C21  C22  C24   180.00   0.0  0
 619  CONST_14  C33   C23  C22  C24   180.00   0.0  0
 619  CONST_15  C31   C20  C21  C22     0.00   0.0  0
 619  CONST_16  C31   C33  C23  C22     0.00   0.0  0
 619  CONST_17  C33   C23  C22  C21     0.00   0.0  0
 619  CONST_18  C33   C31  C20  C21     0.00   0.0  0
 619  CONST_19  C20   C21  C22  C23     0.00   0.0  0
 619  CONST_20  C20   C31  C33  C23     0.00   0.0  0
 619  CONST_21  C12   N8   C9   N10     0.00   0.0  0
 619  CONST_22  C39   N40  C11  N10   180.00   0.0  0
 619  CONST_23  C35   C12  C11  N10   180.00   0.0  0
 619  CONST_24  N8    C12  C11  N10     0.00   0.0  0
 619  CONST_25  N40   C11  N10  C9    180.00   0.0  0
 619  CONST_26  C12   C11  N10  C9      0.00   0.0  0
 619  CONST_27  C11   C12  N8   C9      0.00   0.0  0
 619  CONST_28  C35   C12  N8   C9    180.00   0.0  0
 619  CONST_29  N8    C9   N10  C11     0.00   0.0  0
 619  CONST_30  N38   C39  N40  C11     0.00   0.0  0
 619  CONST_31  N38   C35  C12  C11     0.00   0.0  0
 619  CONST_32  C35   C12  C11  N40     0.00   0.0  0
 619  CONST_33  N8    C12  C11  N40   180.00   0.0  0
 619  CONST_34  C35   N38  C39  N40     0.00   0.0  0
 619  CONST_35  C12   C11  N40  C39     0.00   0.0  0
 619  CONST_36  C12   C35  N38  C39     0.00   0.0  0
 619  CONST_37  N8    C12  C35  N38   180.00   0.0  0
 619  CONST_38  N8    C9   N10  C1    180.00   0.0  0
 619  CONST_39  N40   C11  N10  C1      0.00   0.0  0
 619  CONST_40  C12   C11  N10  C1    180.00   0.0  0
 619  CONST_41  C25   C26  C29  F30   180.00   0.0  0
 619  CONST_42  C27   C28  C29  F30   180.00   0.0  0
 619  CONST_43  C18   C20  C21  C22   180.00   0.0  0
 619  CONST_44  O34   C33  C23  C22   180.00   0.0  0
 619  CONST_45  O32   C31  C20  C21   180.00   0.0  0
 619  CONST_46  O32   C31  C33  C23   180.00   0.0  0
 619  CONST_47  C18   C20  C31  C33   180.00   0.0  0
 619  CONST_48  C20   C31  C33  O34   180.00   0.0  0
 619  CONST_49  N7    C35  C12  C11   180.00   0.0  0
 619  CONST_50  N7    C35  N38  C39   180.00   0.0  0
 619  CONST_51  N7    C35  C12  N8      0.00   0.0  0
 619  CONST_52  H25   C25  C26  C29   180.00   0.0  0
 619  CONST_53  H27   C27  C28  C29   180.00   0.0  0
 619  CONST_54  H28   C28  C29  C26   180.00   0.0  0
 619  CONST_55  H26   C26  C29  C28   180.00   0.0  0
 619  CONST_56  H21   C21  C22  C24     0.00   0.0  0
 619  CONST_57  H23   C23  C22  C24     0.00   0.0  0
 619  CONST_59  H39   C39  N40  C11   180.00   0.0  0
 619  CONST_60  C36   N7   C35  N38     0.00   0.0  0
 619  CONST_61  C36   N7   C35  C12   180.00   0.0  0
 619  CONST_62  HN7   N7   C35  N38   180.00   0.0  0
 619  CONST_63  C16   N17  C18  C20   180.00   0.0  0
 619  CONST_64  HN17  N17  C18  C20     0.00   0.0  0
 619  CONST_65  C16   N17  C18  O19     0.00   0.0  0
 619  Var_01    O19   C18  C20  C21   170.79  30.0  2
 619  Var_02    C6    C14  C15  C16  -177.56   0.0  2
 619  Var_03    C37   C36  N7   C35  -178.83  30.0  3
 619  Var_04    C15   C16  N17  C18   160.53  30.0  3
 619  Var_05    C14   C15  C16  N17   111.22  30.0  3
 619  Var_06    H37   C37  C36  N7    -61.50  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
 619  chir_01  C6  C14  C4   O13  positiv
 619  chir_02  C4  O5   C2   C6   negativ
 619  chir_03  C2  O3   C1   C4   negativ
 619  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
 619  plan-1  F30   0.020
 619  plan-1  C29   0.020
 619  plan-1  C26   0.020
 619  plan-1  C25   0.020
 619  plan-1  C28   0.020
 619  plan-1  C27   0.020
 619  plan-1  C24   0.020
 619  plan-1  C22   0.020
 619  plan-1  H26   0.020
 619  plan-1  H25   0.020
 619  plan-1  H28   0.020
 619  plan-1  H27   0.020
 619  plan-2  C24   0.020
 619  plan-2  C22   0.020
 619  plan-2  C21   0.020
 619  plan-2  C23   0.020
 619  plan-2  C33   0.020
 619  plan-2  O34   0.020
 619  plan-2  C31   0.020
 619  plan-2  O32   0.020
 619  plan-2  C20   0.020
 619  plan-2  C18   0.020
 619  plan-2  H21   0.020
 619  plan-2  H23   0.020
 619  plan-3  C1    0.020
 619  plan-3  N10   0.020
 619  plan-3  C9    0.020
 619  plan-3  C11   0.020
 619  plan-3  N40   0.020
 619  plan-3  C39   0.020
 619  plan-3  N38   0.020
 619  plan-3  C35   0.020
 619  plan-3  C12   0.020
 619  plan-3  N8    0.020
 619  plan-3  N7    0.020
 619  plan-3  H9    0.020
 619  plan-3  H39   0.020
 619  plan-4  C35   0.020
 619  plan-4  N7    0.020
 619  plan-4  C36   0.020
 619  plan-4  HN7   0.020
 619  plan-5  C20   0.020
 619  plan-5  C18   0.020
 619  plan-5  O19   0.020
 619  plan-5  N17   0.020
 619  plan-5  C16   0.020
 619  plan-5  HN17  0.020
 619  plan-6  C16   0.020
 619  plan-6  C15   0.020
 619  plan-6  C14   0.020
 619  plan-6  C6    0.020
 619  plan-6  H15   0.020
 619  plan-6  H14   0.020

