# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 29 04:55:58 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: 5'-O-(4-cyanobenzyl)-8-[(3,4-dichlorobenzyl)amino]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc5ccc(Cl)c(Cl)c5)nc12
#
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
 3FD  3FD  5'-O-(4-cyanobenzyl)-8-[(3,4-dichlorobenzyl)amino]adenosine  ligand  61  38  .  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_3FD
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
 3FD  C18   C   CR16  0  -0.308  -3.1431  -2.2342   2.3721
 3FD  C17   C   CR16  0  -0.198  -4.3227  -2.9370   2.1829
 3FD  C16   C   CR6   0  -0.016  -5.2925  -2.4437   1.3255
 3FD  CL20  CL  CL    0  -0.097  -6.7511  -3.3284   1.0875
 3FD  C15   C   CR6   0   0.023  -5.0747  -1.2407   0.6607
 3FD  C14   C   CR16  0  -0.247  -3.8971  -0.5393   0.8577
 3FD  C13   C   CR6   0   0.070  -2.9195  -1.0302   1.7166
 3FD  C12   C   CH2   0  -0.317  -1.6509  -0.2568   1.9469
 3FD  N11   N   NH1   0  -0.713  -1.0718   0.1534   0.6825
 3FD  C6    C   CR5   0   0.728   0.0236   0.9576   0.7209
 3FD  N7    N   N     0  -0.507   0.5371   1.4731   1.8014
 3FD  C8    C   CR56  0   0.038   1.6132   2.1938   1.3491
 3FD  C4    C   CR6   0   0.425   2.5921   2.9331   2.0218
 3FD  N10   N   NH2   0  -0.822   2.5661   3.1235   3.3535
 3FD  N1    N   N     0  -0.464   3.5781   3.4851   1.3055
 3FD  C2    C   CR16  0   0.037   3.5931   3.3018  -0.0079
 3FD  N3    N   N     0  -0.471   2.7267   2.6260  -0.7466
 3FD  C9    C   CR56  0   0.530   1.7508   2.0898  -0.0248
 3FD  N5    N   NR5   0  -0.616   0.6808   1.3236  -0.4381
 3FD  C21   C   CH1   0   0.192   0.2355   0.9755  -1.7678
 3FD  O22   O   O2    0  -0.480   0.7950  -0.2374  -2.1934
 3FD  C24   C   CH1   0  -0.090   0.5598   2.0208  -2.8437
 3FD  O26   O   OH1   0  -0.659  -0.4961   2.9361  -2.9348
 3FD  C25   C   CH1   0  -0.009   0.7482   1.1383  -4.0796
 3FD  O27   O   OH1   0  -0.670  -0.4884   0.7479  -4.6178
 3FD  C23   C   CH1   0  -0.053   1.4200  -0.0809  -3.4662
 3FD  C28   C   CH2   0  -0.158   2.9232   0.0773  -3.3203
 3FD  O29   O   O2    0  -0.484   3.4717  -1.1363  -2.8504
 3FD  C30   C   CH2   0  -0.224   4.5071  -0.9925  -1.9155
 3FD  C31   C   CR6   0   0.063   4.0181  -0.7729  -0.5044
 3FD  C32   C   CR16  0  -0.281   4.7569   0.0104   0.3768
 3FD  C33   C   CR16  0  -0.226   4.3664   0.1563   1.6962
 3FD  C34   C   CR6   0  -0.010   3.2112  -0.4825   2.1417
 3FD  C37   C   CSP   0   0.062   2.7844  -0.3239   3.4927
 3FD  N38   N   NS    0  -0.265   2.4432  -0.1982   4.5867
 3FD  C35   C   CR16  0  -0.239   2.4547  -1.2590   1.2650
 3FD  C36   C   CR16  0  -0.251   2.8611  -1.4000  -0.0481
 3FD  CL21  CL  CL    0  -0.097  -6.2627  -0.6084  -0.4152
 3FD  H18   H   HCR6  0   0.273  -2.3903  -2.6379   3.0368
 3FD  H17   H   HCR6  0   0.290  -4.4858  -3.8749   2.6955
 3FD  H14   H   HCR6  0   0.284  -3.7419   0.3954   0.3346
 3FD  H12   H   HCH2  0   0.274  -1.8671   0.6386   2.5325
 3FD  H12A  H   HCH2  0   0.251  -0.9532  -0.8576   2.5407
 3FD  HN11  H   HNH1  0   0.406  -1.0493  -0.5785  -0.0135
 3FD  HN10  H   HNH2  0   0.401   1.9654   2.5476   3.9185
 3FD  HN1A  H   HNH2  0   0.395   3.3906   3.4857   3.8020
 3FD  H2    H   HCR6  0   0.248   4.4176   3.7619  -0.5413
 3FD  H21   H   HCH1  0   0.258  -0.8528   0.8692  -1.6985
 3FD  H24   H   HCH1  0   0.282   1.5061   2.5185  -2.6229
 3FD  HO26  H   HOH1  0   0.469  -0.1686   3.7448  -3.3408
 3FD  H25   H   HCH1  0   0.245   1.3816   1.6263  -4.8317
 3FD  HO27  H   HOH1  0   0.448  -1.0554   1.5279  -4.6414
 3FD  H23   H   HCH1  0   0.263   1.2120  -0.9776  -4.0582
 3FD  H28   H   HCH2  0   0.226   3.3538   0.3254  -4.2987
 3FD  H28A  H   HCH2  0   0.229   3.1552   0.9071  -2.6427
 3FD  H30   H   HCH2  0   0.259   5.0832  -1.9223  -1.9417
 3FD  H30A  H   HCH2  0   0.231   5.2011  -0.1902  -2.1950
 3FD  H32   H   HCR6  0   0.261   5.6509   0.5153   0.0317
 3FD  H33   H   HCR6  0   0.277   4.9435   0.7723   2.3723
 3FD  H35   H   HCR6  0   0.275   1.5569  -1.7519   1.6143
 3FD  H36   H   HCR6  0   0.257   2.2706  -2.0054  -0.7196

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
 3FD  C18  C17   aromatic  1.386  0.020  1.386
 3FD  C18  C13   aromatic  1.389  0.020  1.389
 3FD  C17  C16   aromatic  1.385  0.020  1.385
 3FD  C16  CL20  single    1.722  0.020  1.722
 3FD  C16  C15   aromatic  1.392  0.020  1.392
 3FD  C15  C14   aromatic  1.385  0.020  1.385
 3FD  C15  CL21  single    1.723  0.020  1.723
 3FD  C14  C13   aromatic  1.391  0.020  1.391
 3FD  C13  C12   single    1.504  0.020  1.504
 3FD  C12  N11   single    1.450  0.020  1.450
 3FD  N11  C6    single    1.359  0.020  1.359
 3FD  C6   N7    aromatic  1.303  0.020  1.303
 3FD  C6   N5    aromatic  1.382  0.020  1.382
 3FD  N7   C8    aromatic  1.372  0.020  1.372
 3FD  C8   C4    aromatic  1.399  0.020  1.399
 3FD  C8   C9    aromatic  1.385  0.020  1.385
 3FD  C4   N10   single    1.345  0.020  1.345
 3FD  C4   N1    aromatic  1.338  0.020  1.338
 3FD  N1   C2    aromatic  1.326  0.020  1.326
 3FD  C2   N3    aromatic  1.324  0.020  1.324
 3FD  N3   C9    aromatic  1.327  0.020  1.327
 3FD  C9   N5    aromatic  1.379  0.020  1.379
 3FD  N5   C21   single    1.445  0.020  1.445
 3FD  C21  O22   single    1.402  0.020  1.402
 3FD  C21  C24   single    1.535  0.020  1.535
 3FD  O22  C23   single    1.427  0.020  1.427
 3FD  C24  O26   single    1.400  0.020  1.400
 3FD  C24  C25   single    1.530  0.020  1.530
 3FD  C25  O27   single    1.404  0.020  1.404
 3FD  C25  C23   single    1.521  0.020  1.521
 3FD  C23  C28   single    1.519  0.020  1.519
 3FD  C28  O29   single    1.412  0.020  1.412
 3FD  O29  C30   single    1.402  0.020  1.402
 3FD  C30  C31   single    1.509  0.020  1.509
 3FD  C31  C32   aromatic  1.391  0.020  1.391
 3FD  C31  C36   aromatic  1.393  0.020  1.393
 3FD  C32  C33   aromatic  1.384  0.020  1.384
 3FD  C33  C34   aromatic  1.393  0.020  1.393
 3FD  C34  C37   single    1.426  0.020  1.426
 3FD  C34  C35   aromatic  1.394  0.020  1.394
 3FD  C37  N38   triple    1.153  0.020  1.153
 3FD  C35  C36   aromatic  1.382  0.020  1.382
 3FD  C18  H18   single    0.930  0.020  1.080
 3FD  C17  H17   single    0.930  0.020  1.080
 3FD  C14  H14   single    0.930  0.020  1.080
 3FD  C12  H12   single    0.970  0.020  1.090
 3FD  C12  H12A  single    0.970  0.020  1.090
 3FD  N11  HN11  single    0.890  0.020  1.040
 3FD  N10  HN10  single    0.890  0.020  1.040
 3FD  N10  HN1A  single    0.890  0.020  1.040
 3FD  C2   H2    single    0.930  0.020  1.080
 3FD  C21  H21   single    0.970  0.020  1.090
 3FD  C24  H24   single    0.970  0.020  1.090
 3FD  O26  HO26  single    0.850  0.020  0.980
 3FD  C25  H25   single    0.970  0.020  1.090
 3FD  O27  HO27  single    0.850  0.020  0.980
 3FD  C23  H23   single    0.970  0.020  1.090
 3FD  C28  H28   single    0.970  0.020  1.090
 3FD  C28  H28A  single    0.970  0.020  1.090
 3FD  C30  H30   single    0.970  0.020  1.090
 3FD  C30  H30A  single    0.970  0.020  1.090
 3FD  C32  H32   single    0.930  0.020  1.080
 3FD  C33  H33   single    0.930  0.020  1.080
 3FD  C35  H35   single    0.930  0.020  1.080
 3FD  C36  H36   single    0.930  0.020  1.080

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
 3FD  H18   C18  C13   120.08  3.000
 3FD  H18   C18  C17   119.12  3.000
 3FD  C13   C18  C17   120.80  3.000
 3FD  H17   C17  C16   119.78  3.000
 3FD  H17   C17  C18   120.23  3.000
 3FD  C16   C17  C18   119.98  3.000
 3FD  C15   C16  CL20  120.70  3.000
 3FD  C15   C16  C17   119.60  3.000
 3FD  CL20  C16  C17   119.70  3.000
 3FD  CL21  C15  C14   119.30  3.000
 3FD  CL21  C15  C16   120.50  3.000
 3FD  C14   C15  C16   120.20  3.000
 3FD  H14   C14  C13   120.17  3.000
 3FD  H14   C14  C15   119.38  3.000
 3FD  C13   C14  C15   120.45  3.000
 3FD  C12   C13  C14   120.41  3.000
 3FD  C12   C13  C18   120.62  3.000
 3FD  C14   C13  C18   118.97  3.000
 3FD  H12A  C12  H12   106.57  3.000
 3FD  H12A  C12  N11   111.93  3.000
 3FD  H12   C12  N11   108.35  3.000
 3FD  H12A  C12  C13   109.77  3.000
 3FD  H12   C12  C13   109.69  3.000
 3FD  N11   C12  C13   110.42  3.000
 3FD  HN11  N11  C6    115.47  3.000
 3FD  HN11  N11  C12   113.87  3.000
 3FD  C6    N11  C12   117.68  3.000
 3FD  N5    C6   N7    113.79  3.000
 3FD  N5    C6   N11   121.08  3.000
 3FD  N7    C6   N11   125.11  3.000
 3FD  C8    N7   C6    104.11  3.000
 3FD  C9    C8   C4    116.57  3.000
 3FD  C9    C8   N7    111.44  3.000
 3FD  C4    C8   N7    131.91  3.000
 3FD  N1    C4   N10   119.07  3.000
 3FD  N1    C4   C8    118.44  3.000
 3FD  N10   C4   C8    122.49  3.000
 3FD  HN1A  N10  HN10  116.43  3.000
 3FD  HN1A  N10  C4    118.44  3.000
 3FD  HN10  N10  C4    119.11  3.000
 3FD  C2    N1   C4    118.79  3.000
 3FD  H2    C2   N3    116.08  3.000
 3FD  H2    C2   N1    115.92  3.000
 3FD  N3    C2   N1    128.00  3.000
 3FD  C9    N3   C2    112.58  3.000
 3FD  N5    C9   N3    129.19  3.000
 3FD  N5    C9   C8    105.19  3.000
 3FD  N3    C9   C8    125.62  3.000
 3FD  C21   N5   C9    130.44  3.000
 3FD  C21   N5   C6    124.16  3.000
 3FD  C9    N5   C6    105.35  3.000
 3FD  H21   C21  C24   108.68  3.000
 3FD  H21   C21  O22   109.37  3.000
 3FD  C24   C21  O22   106.98  3.000
 3FD  H21   C21  N5    105.75  3.000
 3FD  C24   C21  N5    114.58  3.000
 3FD  O22   C21  N5    111.40  3.000
 3FD  C23   O22  C21   110.54  3.000
 3FD  H24   C24  C25   108.63  3.000
 3FD  H24   C24  O26   111.64  3.000
 3FD  C25   C24  O26   114.66  3.000
 3FD  H24   C24  C21   110.60  3.000
 3FD  C25   C24  C21   101.50  3.000
 3FD  O26   C24  C21   109.36  3.000
 3FD  HO26  O26  C24   108.68  3.000
 3FD  H25   C25  C23   112.20  3.000
 3FD  H25   C25  O27   111.67  3.000
 3FD  C23   C25  O27   108.70  3.000
 3FD  H25   C25  C24   111.59  3.000
 3FD  C23   C25  C24   101.00  3.000
 3FD  O27   C25  C24   111.19  3.000
 3FD  HO27  O27  C25   107.59  3.000
 3FD  H23   C23  C28   108.99  3.000
 3FD  H23   C23  C25   110.77  3.000
 3FD  C28   C23  C25   113.10  3.000
 3FD  H23   C23  O22   108.03  3.000
 3FD  C28   C23  O22   111.07  3.000
 3FD  C25   C23  O22   104.73  3.000
 3FD  H28A  C28  H28   107.28  3.000
 3FD  H28A  C28  O29   111.26  3.000
 3FD  H28   C28  O29   109.79  3.000
 3FD  H28A  C28  C23   110.35  3.000
 3FD  H28   C28  C23   109.05  3.000
 3FD  O29   C28  C23   109.08  3.000
 3FD  C30   O29  C28   114.86  3.000
 3FD  H30A  C30  H30   106.40  3.000
 3FD  H30A  C30  C31   109.68  3.000
 3FD  H30   C30  C31   108.46  3.000
 3FD  H30A  C30  O29   111.85  3.000
 3FD  H30   C30  O29   106.60  3.000
 3FD  C31   C30  O29   113.51  3.000
 3FD  C36   C31  C32   119.15  3.000
 3FD  C36   C31  C30   120.65  3.000
 3FD  C32   C31  C30   120.13  3.000
 3FD  H32   C32  C33   119.18  3.000
 3FD  H32   C32  C31   119.93  3.000
 3FD  C33   C32  C31   120.89  3.000
 3FD  H33   C33  C34   120.25  3.000
 3FD  H33   C33  C32   120.37  3.000
 3FD  C34   C33  C32   119.38  3.000
 3FD  C35   C34  C37   119.70  3.000
 3FD  C35   C34  C33   120.28  3.000
 3FD  C37   C34  C33   120.01  3.000
 3FD  N38   C37  C34   180.00  3.000
 3FD  H35   C35  C36   120.29  3.000
 3FD  H35   C35  C34   120.06  3.000
 3FD  C36   C35  C34   119.66  3.000
 3FD  H36   C36  C35   119.16  3.000
 3FD  H36   C36  C31   120.20  3.000
 3FD  C35   C36  C31   120.64  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
 3FD  CONST_01  C15   C16  C17  C18      0.00   0.0  0
 3FD  CONST_02  C15   C14  C13  C18      0.00   0.0  0
 3FD  CONST_03  C14   C13  C18  C17      0.00   0.0  0
 3FD  CONST_04  C14   C15  C16  C17      0.00   0.0  0
 3FD  CONST_05  C13   C18  C17  C16      0.00   0.0  0
 3FD  CONST_06  C13   C14  C15  C16      0.00   0.0  0
 3FD  CONST_07  C4    C8   N7   C6     180.00   0.0  0
 3FD  CONST_08  C9    C8   N7   C6       0.00   0.0  0
 3FD  CONST_09  C8    C9   N5   C6       0.00   0.0  0
 3FD  CONST_10  N3    C9   N5   C6     180.00   0.0  0
 3FD  CONST_11  C9    N5   C6   N7       0.00   0.0  0
 3FD  CONST_12  N1    C4   C8   N7     180.00   0.0  0
 3FD  CONST_13  N3    C9   C8   N7     180.00   0.0  0
 3FD  CONST_14  N5    C9   C8   N7       0.00   0.0  0
 3FD  CONST_15  N5    C6   N7   C8       0.00   0.0  0
 3FD  CONST_16  C2    N1   C4   C8       0.00   0.0  0
 3FD  CONST_17  C2    N3   C9   C8       0.00   0.0  0
 3FD  CONST_18  N3    C9   C8   C4       0.00   0.0  0
 3FD  CONST_19  N5    C9   C8   C4     180.00   0.0  0
 3FD  CONST_20  N3    C2   N1   C4       0.00   0.0  0
 3FD  CONST_21  C9    C8   C4   N1       0.00   0.0  0
 3FD  CONST_22  C9    N3   C2   N1       0.00   0.0  0
 3FD  CONST_23  N5    C9   N3   C2     180.00   0.0  0
 3FD  CONST_24  C34   C33  C32  C31      0.00   0.0  0
 3FD  CONST_25  C34   C35  C36  C31      0.00   0.0  0
 3FD  CONST_26  C35   C36  C31  C32      0.00   0.0  0
 3FD  CONST_27  C35   C34  C33  C32      0.00   0.0  0
 3FD  CONST_28  C36   C31  C32  C33      0.00   0.0  0
 3FD  CONST_29  C36   C35  C34  C33      0.00   0.0  0
 3FD  CONST_30  C21   N5   C6   N7     180.00   0.0  0
 3FD  CONST_31  C21   N5   C9   C8     180.00   0.0  0
 3FD  CONST_32  C21   N5   C9   N3       0.00   0.0  0
 3FD  CONST_33  CL20  C16  C17  C18    180.00   0.0  0
 3FD  CONST_34  C12   C13  C18  C17    180.00   0.0  0
 3FD  CONST_35  CL21  C15  C16  C17    180.00   0.0  0
 3FD  CONST_36  C14   C15  C16  CL20   180.00   0.0  0
 3FD  CONST_37  C12   C13  C14  C15    180.00   0.0  0
 3FD  CONST_38  CL21  C15  C14  C13    180.00   0.0  0
 3FD  CONST_39  C8    N7   C6   N11    180.00   0.0  0
 3FD  CONST_40  C9    N5   C6   N11    180.00   0.0  0
 3FD  CONST_41  C21   N5   C6   N11      0.00   0.0  0
 3FD  CONST_42  N10   C4   C8   N7       0.00   0.0  0
 3FD  CONST_43  C9    C8   C4   N10    180.00   0.0  0
 3FD  CONST_44  C2    N1   C4   N10    180.00   0.0  0
 3FD  CONST_45  C33   C32  C31  C30    180.00   0.0  0
 3FD  CONST_46  C35   C36  C31  C30    180.00   0.0  0
 3FD  CONST_47  C37   C34  C33  C32    180.00   0.0  0
 3FD  CONST_48  C36   C35  C34  C37    180.00   0.0  0
 3FD  CONST_49  H14   C14  C13  C18    180.00   0.0  0
 3FD  CONST_50  H18   C18  C17  C16    180.00   0.0  0
 3FD  CONST_51  H17   C17  C16  C15    180.00   0.0  0
 3FD  CONST_52  H2    C2   N1   C4     180.00   0.0  0
 3FD  CONST_53  H33   C33  C32  C31    180.00   0.0  0
 3FD  CONST_54  H35   C35  C36  C31    180.00   0.0  0
 3FD  CONST_55  H36   C36  C31  C32    180.00   0.0  0
 3FD  CONST_56  H32   C32  C33  C34    180.00   0.0  0
 3FD  CONST_57  N7    C6   N11  C12      0.00   0.0  0
 3FD  CONST_58  N5    C6   N11  C12    180.00   0.0  0
 3FD  CONST_61  HN1A  N10  C4   C8     180.00   0.0  0
 3FD  Var_01    N11   C12  C13  C18    132.36  30.0  2
 3FD  Var_02    C6    N11  C12  C13    174.74  30.0  3
 3FD  Var_03    C32   C31  C30  O29   -147.88  30.0  2
 3FD  Var_04    C31   C30  O29  C28     82.58  30.0  3
 3FD  Var_05    H28   C28  O29  C30     99.38  30.0  2

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
 3FD  chir_01  C21  N5   O22  C24  positiv
 3FD  chir_02  C24  O26  C21  C25  negativ
 3FD  chir_03  C25  O27  C24  C23  negativ
 3FD  chir_04  C23  O22  C25  C28  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
 3FD  plan-1  C18   0.020
 3FD  plan-1  C17   0.020
 3FD  plan-1  C16   0.020
 3FD  plan-1  CL20  0.020
 3FD  plan-1  C15   0.020
 3FD  plan-1  C14   0.020
 3FD  plan-1  C13   0.020
 3FD  plan-1  C12   0.020
 3FD  plan-1  CL21  0.020
 3FD  plan-1  H18   0.020
 3FD  plan-1  H17   0.020
 3FD  plan-1  H14   0.020
 3FD  plan-2  C30   0.020
 3FD  plan-2  C31   0.020
 3FD  plan-2  C32   0.020
 3FD  plan-2  C33   0.020
 3FD  plan-2  C34   0.020
 3FD  plan-2  C37   0.020
 3FD  plan-2  N38   0.020
 3FD  plan-2  C35   0.020
 3FD  plan-2  C36   0.020
 3FD  plan-2  H32   0.020
 3FD  plan-2  H33   0.020
 3FD  plan-2  H35   0.020
 3FD  plan-2  H36   0.020
 3FD  plan-3  N11   0.020
 3FD  plan-3  C6    0.020
 3FD  plan-3  N7    0.020
 3FD  plan-3  C8    0.020
 3FD  plan-3  C4    0.020
 3FD  plan-3  N10   0.020
 3FD  plan-3  N1    0.020
 3FD  plan-3  C2    0.020
 3FD  plan-3  N3    0.020
 3FD  plan-3  C9    0.020
 3FD  plan-3  N5    0.020
 3FD  plan-3  C21   0.020
 3FD  plan-3  H2    0.020
 3FD  plan-4  C12   0.020
 3FD  plan-4  N11   0.020
 3FD  plan-4  C6    0.020
 3FD  plan-4  HN11  0.020
 3FD  plan-5  C4    0.020
 3FD  plan-5  N10   0.020
 3FD  plan-5  HN10  0.020
 3FD  plan-5  HN1A  0.020

