# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 02:43:37 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: N-(benzylsulfonyl)-L-leucyl-N-(4-carbamimidamidobutyl)-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCCCCNC(N)=N
#
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
 RA8  RA8  N-(benzylsulfonyl)-L-leucyl-N-(4-carbamimidamidobutyl)-L-prolinamide  peptide  72  34  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_RA8
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
 RA8  C27   C  CH2   0  -0.714    3.1879   1.3121  -0.1966
 RA8  S26   S  S     0   1.361    3.9560   0.2090   1.0050
 RA8  C30   C  CR6   0   0.123    4.1574   2.3848  -0.5811
 RA8  C31   C  CR16  0  -0.279    5.0539   2.1841  -1.6268
 RA8  C32   C  CR16  0  -0.242    5.9575   3.1779  -1.9747
 RA8  C33   C  CR16  0  -0.260    5.9770   4.3777  -1.2753
 RA8  C34   C  CR16  0  -0.243    5.0879   4.5812  -0.2279
 RA8  C35   C  CR16  0  -0.281    4.1856   3.5865   0.1208
 RA8  O15   O  OS    0  -0.663    4.2506   0.9845   2.1992
 RA8  O29   O  OS    0  -0.663    5.0306  -0.5019   0.3277
 RA8  N25   N  NC1   0  -0.714    2.8385  -0.9091   1.4593
 RA8  C19   C  CH1   0  -0.259    2.3361  -1.9009   0.5238
 RA8  C18   C  C     0   0.594    1.0143  -1.4253  -0.0908
 RA8  O24   O  O     0  -0.496    0.4366  -0.4367   0.3468
 RA8  C20   C  CH2   0  -0.397    2.2896  -3.2801   1.2032
 RA8  C21   C  CH1   0  -0.246    1.6216  -3.3685   2.5769
 RA8  C22   C  CH3   0  -0.651    1.8686  -4.7617   3.1510
 RA8  C23   C  CH3   0  -0.667    0.1267  -3.0661   2.5543
 RA8  N16   N  NR5   0  -0.471    0.5354  -2.1013  -1.1421
 RA8  C11   C  CR15  0  -0.172   -0.6699  -1.6206  -1.8045
 RA8  C5    C  C     0   0.568   -1.8680  -1.6333  -0.8628
 RA8  O12   O  O     0  -0.488   -2.1142  -2.6005  -0.1599
 RA8  C13   C  CH2   0  -0.479   -0.8525  -2.6001  -2.9689
 RA8  C14   C  CH2   0  -0.468    0.5684  -3.0675  -3.2601
 RA8  C17   C  CH2   0  -0.290    1.1623  -3.2023  -1.8665
 RA8  N10   N  NH1   0  -0.642   -2.6501  -0.5498  -0.9411
 RA8  C9    C  CH2   0  -0.239   -3.8456  -0.3722  -0.1462
 RA8  C8    C  CH2   0  -0.468   -4.7404   0.6965  -0.7530
 RA8  C7    C  CH2   0  -0.460   -5.9960   0.9213   0.0775
 RA8  C6    C  CH2   0  -0.265   -6.8635   2.0261  -0.5035
 RA8  N4    N  NH1   0  -0.649   -8.0478   2.2220   0.3014
 RA8  C2    C  C     0   0.543   -9.0041   3.1381  -0.0568
 RA8  N1    N  N     0  -0.723   -9.0813   3.7799  -1.1634
 RA8  N3    N  NH2   0  -0.829   -9.9456   3.3516   0.9285
 RA8  H271  H  HCH2  0   0.314    2.8926   0.7023  -1.0518
 RA8  H272  H  HCH2  0   0.323    2.2889   1.7099   0.2743
 RA8  H31   H  HCR6  0   0.256    5.0375   1.2539  -2.1810
 RA8  H32   H  HCR6  0   0.260    6.6460   3.0176  -2.7941
 RA8  H33   H  HCR6  0   0.260    6.6790   5.1543  -1.5498
 RA8  H34   H  HCR6  0   0.260    5.0959   5.5156   0.3180
 RA8  H35   H  HCR6  0   0.258    3.4904   3.7490   0.9351
 RA8  H25   H  HNC1  0   0.410    2.1286  -0.5058   2.0623
 RA8  H19   H  HCH1  0   0.297    3.0642  -1.9880  -0.2879
 RA8  H201  H  HCH2  0   0.244    1.8226  -4.0034   0.5303
 RA8  H202  H  HCH2  0   0.248    3.3299  -3.5976   1.3104
 RA8  H21   H  HCH1  0   0.223    2.1125  -2.6499   3.2422
 RA8  H221  H  HCH3  0   0.225    2.9339  -4.9963   3.1883
 RA8  H222  H  HCH3  0   0.229    1.4760  -4.8419   4.1657
 RA8  H223  H  HCH3  0   0.215    1.3796  -5.5296   2.5466
 RA8  H231  H  HCH3  0   0.221   -0.3928  -3.6913   1.8259
 RA8  H232  H  HCH3  0   0.226   -0.3117  -3.2605   3.5348
 RA8  H233  H  HCH3  0   0.230   -0.0914  -2.0297   2.3042
 RA8  H11   H  HCR5  0   0.273   -0.4954  -0.6092  -2.1877
 RA8  H131  H  HCH2  0   0.251   -1.4638  -3.4488  -2.6556
 RA8  H132  H  HCH2  0   0.267   -1.3397  -2.1268  -3.8194
 RA8  H141  H  HCH2  0   0.246    1.1138  -2.3138  -3.8314
 RA8  H142  H  HCH2  0   0.260    0.6026  -4.0036  -3.8157
 RA8  H171  H  HCH2  0   0.265    2.2486  -3.1222  -1.8625
 RA8  H172  H  HCH2  0   0.252    0.8885  -4.1631  -1.4229
 RA8  H10   H  HNH1  0   0.398   -2.3060   0.2503  -1.4482
 RA8  H91   H  HCH2  0   0.230   -3.5844  -0.0987   0.8820
 RA8  H92   H  HCH2  0   0.238   -4.3805  -1.3218  -0.0959
 RA8  H81   H  HCH2  0   0.236   -5.0143   0.4045  -1.7708
 RA8  H82   H  HCH2  0   0.232   -4.1836   1.6360  -0.8335
 RA8  H71   H  HCH2  0   0.231   -5.7128   1.1835   1.1022
 RA8  H72   H  HCH2  0   0.235   -6.5766  -0.0035   0.1368
 RA8  H61   H  HCH2  0   0.233   -7.1645   1.7510  -1.5181
 RA8  H62   H  HCH2  0   0.221   -6.2697   2.9462  -0.5866
 RA8  HN4   H  HNH1  0   0.382   -7.9098   2.1133   1.2950
 RA8  HN1   H  H     0   0.330   -8.2744   3.6173  -1.7528
 RA8  HN31  H  HNH2  0   0.376  -10.7570   3.8525   0.6031
 RA8  HN32  H  HNH2  0   0.379  -10.1967   2.5458   1.4805

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
 RA8  N1   C2    double    1.282  0.020  1.282
 RA8  N1   HN1   single    0.890  0.020  1.040
 RA8  C2   N3    single    1.379  0.020  1.379
 RA8  C2   N4    single    1.372  0.020  1.372
 RA8  N3   HN31  single    0.890  0.020  1.040
 RA8  N3   HN32  single    0.890  0.020  1.040
 RA8  N4   C6    single    1.445  0.020  1.445
 RA8  N4   HN4   single    0.890  0.020  1.040
 RA8  C6   C7    single    1.520  0.020  1.520
 RA8  C6   H61   single    0.970  0.020  1.090
 RA8  C6   H62   single    0.970  0.020  1.090
 RA8  C7   C8    single    1.522  0.020  1.522
 RA8  C7   H71   single    0.970  0.020  1.090
 RA8  C7   H72   single    0.970  0.020  1.090
 RA8  C8   C9    single    1.520  0.020  1.520
 RA8  C8   H81   single    0.970  0.020  1.090
 RA8  C8   H82   single    0.970  0.020  1.090
 RA8  C9   N10   single    1.447  0.020  1.447
 RA8  C9   H91   single    0.970  0.020  1.090
 RA8  C9   H92   single    0.970  0.020  1.090
 RA8  N10  C5    single    1.339  0.020  1.339
 RA8  N10  H10   single    0.860  0.020  1.020
 RA8  C5   O12   double    1.221  0.020  1.221
 RA8  C5   C11   single    1.524  0.020  1.524
 RA8  C11  N16   single    1.457  0.020  1.457
 RA8  C11  C13   single    1.533  0.020  1.533
 RA8  C11  H11   single    0.970  0.020  1.090
 RA8  N16  C18   single    1.339  0.020  1.339
 RA8  N16  C17   single    1.459  0.020  1.459
 RA8  C18  O24   double    1.226  0.020  1.226
 RA8  C18  C19   single    1.533  0.020  1.533
 RA8  C19  N25   single    1.453  0.020  1.453
 RA8  C19  C20   single    1.538  0.020  1.538
 RA8  C19  H19   single    0.970  0.020  1.090
 RA8  N25  S26   single    1.645  0.020  1.645
 RA8  N25  H25   single    0.890  0.020  1.040
 RA8  S26  O15   double    1.454  0.020  1.454
 RA8  S26  O29   double    1.456  0.020  1.456
 RA8  S26  C27   single    1.803  0.020  1.803
 RA8  C27  C30   single    1.496  0.020  1.496
 RA8  C27  H271  single    0.970  0.020  1.090
 RA8  C27  H272  single    0.970  0.020  1.090
 RA8  C20  C21   single    1.530  0.020  1.530
 RA8  C20  H201  single    0.970  0.020  1.090
 RA8  C20  H202  single    0.970  0.020  1.090
 RA8  C21  C23   single    1.525  0.020  1.525
 RA8  C21  C22   single    1.527  0.020  1.527
 RA8  C21  H21   single    0.970  0.020  1.090
 RA8  C23  H231  single    0.970  0.020  1.090
 RA8  C23  H232  single    0.970  0.020  1.090
 RA8  C23  H233  single    0.970  0.020  1.090
 RA8  C22  H221  single    0.970  0.020  1.090
 RA8  C22  H222  single    0.970  0.020  1.090
 RA8  C22  H223  single    0.970  0.020  1.090
 RA8  C17  C14   single    1.521  0.020  1.521
 RA8  C17  H171  single    0.970  0.020  1.090
 RA8  C17  H172  single    0.970  0.020  1.090
 RA8  C13  C14   single    1.524  0.020  1.524
 RA8  C13  H131  single    0.970  0.020  1.090
 RA8  C13  H132  single    0.970  0.020  1.090
 RA8  C14  H141  single    0.970  0.020  1.090
 RA8  C14  H142  single    0.970  0.020  1.090
 RA8  C30  C31   aromatic  1.392  0.020  1.392
 RA8  C30  C35   aromatic  1.392  0.020  1.392
 RA8  C31  C32   aromatic  1.387  0.020  1.387
 RA8  C31  H31   single    0.930  0.020  1.080
 RA8  C32  C33   aromatic  1.389  0.020  1.389
 RA8  C32  H32   single    0.930  0.020  1.080
 RA8  C33  C34   aromatic  1.389  0.020  1.389
 RA8  C33  H33   single    0.930  0.020  1.080
 RA8  C34  C35   aromatic  1.387  0.020  1.387
 RA8  C34  H34   single    0.930  0.020  1.080
 RA8  C35  H35   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
 RA8  H272  C27  H271  108.63  3.000
 RA8  H272  C27  C30   112.57  3.000
 RA8  H271  C27  C30   112.00  3.000
 RA8  H272  C27  S26   106.66  3.000
 RA8  H271  C27  S26   107.20  3.000
 RA8  C30   C27  S26   109.50  3.000
 RA8  N25   S26  O29   107.35  3.000
 RA8  O29   S26  O15   119.54  3.000
 RA8  N25   S26  O15   105.86  3.000
 RA8  O29   S26  C27   107.65  3.000
 RA8  O15   S26  C27   107.90  3.000
 RA8  N25   S26  C27   108.09  3.000
 RA8  C35   C30  C31   119.36  3.000
 RA8  C35   C30  C27   120.17  3.000
 RA8  C31   C30  C27   120.47  3.000
 RA8  H31   C31  C32   119.79  3.000
 RA8  H31   C31  C30   119.90  3.000
 RA8  C32   C31  C30   120.30  3.000
 RA8  H32   C32  C33   120.02  3.000
 RA8  H32   C32  C31   119.88  3.000
 RA8  C33   C32  C31   120.11  3.000
 RA8  H33   C33  C34   120.09  3.000
 RA8  H33   C33  C32   120.08  3.000
 RA8  C34   C33  C32   119.82  3.000
 RA8  H34   C34  C35   119.80  3.000
 RA8  H34   C34  C33   120.14  3.000
 RA8  C35   C34  C33   120.05  3.000
 RA8  H35   C35  C34   119.93  3.000
 RA8  H35   C35  C30   119.71  3.000
 RA8  C34   C35  C30   120.36  3.000
 RA8  H25   N25  C19   114.33  3.000
 RA8  H25   N25  S26   111.67  3.000
 RA8  C19   N25  S26   121.40  3.000
 RA8  H19   C19  C20   106.05  3.000
 RA8  H19   C19  C18   107.52  3.000
 RA8  C20   C19  C18   115.41  3.000
 RA8  H19   C19  N25   107.58  3.000
 RA8  C20   C19  N25   109.76  3.000
 RA8  C18   C19  N25   110.14  3.000
 RA8  N16   C18  O24   121.27  3.000
 RA8  O24   C18  C19   120.89  3.000
 RA8  N16   C18  C19   117.81  3.000
 RA8  H202  C20  H201  105.96  3.000
 RA8  H202  C20  C21   108.10  3.000
 RA8  H201  C20  C21   109.15  3.000
 RA8  H202  C20  C19   105.96  3.000
 RA8  H201  C20  C19   109.54  3.000
 RA8  C21   C20  C19   117.49  3.000
 RA8  H21   C21  C23   108.55  3.000
 RA8  H21   C21  C22   107.32  3.000
 RA8  C23   C21  C22   110.18  3.000
 RA8  H21   C21  C20   108.16  3.000
 RA8  C22   C21  C20   108.64  3.000
 RA8  C23   C21  C20   113.78  3.000
 RA8  H223  C22  H222  107.56  3.000
 RA8  H223  C22  H221  107.73  3.000
 RA8  H222  C22  H221  107.67  3.000
 RA8  H223  C22  C21   111.15  3.000
 RA8  H222  C22  C21   111.02  3.000
 RA8  H221  C22  C21   111.52  3.000
 RA8  H233  C23  H232  107.20  3.000
 RA8  H233  C23  H231  107.27  3.000
 RA8  H232  C23  H231  107.83  3.000
 RA8  H233  C23  C21   112.87  3.000
 RA8  H232  C23  C21   110.18  3.000
 RA8  H231  C23  C21   111.27  3.000
 RA8  C17   N16  C11   112.25  3.000
 RA8  C17   N16  C18   128.11  3.000
 RA8  C11   N16  C18   119.11  3.000
 RA8  H11   C11  C13   110.08  3.000
 RA8  H11   C11  C5    110.43  3.000
 RA8  C13   C11  C5    111.74  3.000
 RA8  H11   C11  N16   109.38  3.000
 RA8  C13   C11  N16   103.48  3.000
 RA8  C5    C11  N16   111.51  3.000
 RA8  N10   C5   O12   123.86  3.000
 RA8  O12   C5   C11   121.40  3.000
 RA8  N10   C5   C11   114.61  3.000
 RA8  H132  C13  H131  108.16  3.000
 RA8  H132  C13  C14   113.67  3.000
 RA8  H131  C13  C14   109.78  3.000
 RA8  H132  C13  C11   111.65  3.000
 RA8  H131  C13  C11   110.21  3.000
 RA8  C14   C13  C11   103.31  3.000
 RA8  H142  C14  H141  108.10  3.000
 RA8  H142  C14  C17   112.27  3.000
 RA8  H141  C14  C17   110.22  3.000
 RA8  H142  C14  C13   112.98  3.000
 RA8  H141  C14  C13   110.74  3.000
 RA8  C17   C14  C13   102.49  3.000
 RA8  H172  C17  H171  108.23  3.000
 RA8  H172  C17  C14   110.61  3.000
 RA8  H171  C17  C14   112.73  3.000
 RA8  H172  C17  N16   110.74  3.000
 RA8  H171  C17  N16   111.78  3.000
 RA8  C14   C17  N16   102.72  3.000
 RA8  H10   N10  C9    117.46  3.000
 RA8  H10   N10  C5    118.20  3.000
 RA8  C9    N10  C5    123.37  3.000
 RA8  H92   C9   H91   106.91  3.000
 RA8  H92   C9   C8    109.98  3.000
 RA8  H91   C9   C8    109.85  3.000
 RA8  H92   C9   N10   108.88  3.000
 RA8  H91   C9   N10   110.45  3.000
 RA8  C8    C9   N10   110.69  3.000
 RA8  H82   C8   H81   106.74  3.000
 RA8  H82   C8   C7    109.44  3.000
 RA8  H81   C8   C7    109.91  3.000
 RA8  H82   C8   C9    109.46  3.000
 RA8  H81   C8   C9    109.34  3.000
 RA8  C7    C8   C9    111.81  3.000
 RA8  H72   C7   H71   106.80  3.000
 RA8  H72   C7   C6    109.41  3.000
 RA8  H71   C7   C6    109.35  3.000
 RA8  H72   C7   C8    110.04  3.000
 RA8  H71   C7   C8    109.43  3.000
 RA8  C6    C7   C8    111.69  3.000
 RA8  H62   C6   H61   106.82  3.000
 RA8  H62   C6   N4    111.82  3.000
 RA8  H61   C6   N4    108.98  3.000
 RA8  H62   C6   C7    109.22  3.000
 RA8  H61   C6   C7    109.20  3.000
 RA8  N4    C6   C7    110.69  3.000
 RA8  HN4   N4   C2    115.11  3.000
 RA8  HN4   N4   C6    114.94  3.000
 RA8  C2    N4   C6    121.09  3.000
 RA8  N3    C2   N1    119.88  3.000
 RA8  N3    C2   N4    113.12  3.000
 RA8  N1    C2   N4    127.00  3.000
 RA8  HN1   N1   C2    111.98  3.000
 RA8  HN32  N3   HN31  111.94  3.000
 RA8  HN32  N3   C2    115.93  3.000
 RA8  HN31  N3   C2    113.32  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
 RA8  CONST_01  C33   C32  C31  C30     0.00   0.0  0
 RA8  CONST_02  C33   C34  C35  C30     0.00   0.0  0
 RA8  CONST_03  C34   C35  C30  C31     0.00   0.0  0
 RA8  CONST_04  C34   C33  C32  C31     0.00   0.0  0
 RA8  CONST_05  C35   C30  C31  C32     0.00   0.0  0
 RA8  CONST_06  C35   C34  C33  C32     0.00   0.0  0
 RA8  CONST_07  C32   C31  C30  C27   180.00   0.0  0
 RA8  CONST_08  C34   C35  C30  C27   180.00   0.0  0
 RA8  CONST_09  H32   C32  C31  C30   180.00   0.0  0
 RA8  CONST_10  H34   C34  C35  C30   180.00   0.0  0
 RA8  CONST_11  H35   C35  C30  C31   180.00   0.0  0
 RA8  CONST_12  H33   C33  C32  C31   180.00   0.0  0
 RA8  CONST_13  H31   C31  C32  C33   180.00   0.0  0
 RA8  CONST_14  C11   N16  C18  C19   180.00   0.0  0
 RA8  CONST_15  C17   N16  C18  C19     0.00   0.0  0
 RA8  CONST_16  C11   N16  C18  O24     0.00   0.0  0
 RA8  CONST_17  C17   N16  C18  O24   180.00   0.0  0
 RA8  CONST_18  C9    N10  C5   C11   180.00   0.0  0
 RA8  CONST_19  H10   N10  C5   C11     0.00   0.0  0
 RA8  CONST_20  C9    N10  C5   O12     0.00   0.0  0
 RA8  CONST_21  N1    C2   N4   C6      0.00   0.0  0
 RA8  CONST_22  N3    C2   N4   C6    180.00   0.0  0
 RA8  CONST_23  HN1   N1   C2   N4      0.00   0.0  0
 RA8  CONST_24  HN31  N3   C2   N4    180.00   0.0  0
 RA8  Var_01    C13   C14  C17  N16   -35.60  30.0  1
 RA8  Var_02    C14   C17  N16  C11    19.26  30.0  1
 RA8  Var_03    C17   C14  C13  C11    39.24  30.0  1
 RA8  Var_04    C31   C30  C27  S26    87.80  30.0  2
 RA8  Var_05    N25   S26  C27  C30   177.20  30.0  2
 RA8  Var_06    C19   N25  S26  C27    66.73  30.0  1
 RA8  Var_07    C23   C21  C20  C19    65.18  30.0  3
 RA8  Var_08    C8    C9   N10  C5   -161.74  30.0  1
 RA8  Var_09    C7    C8   C9   N10  -179.01  30.0  1
 RA8  Var_10    C6    C7   C8   C9    177.89  30.0  1
 RA8  Var_11    N4    C6   C7   C8   -179.95  30.0  1
 RA8  Var_12    C2    N4   C6   C7   -177.70  30.0  1
 RA8  Var_13    H231  C23  C21  C20    53.74  30.0  3
 RA8  Var_14    H221  C22  C21  C20    55.42  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
 RA8  chir_01  C19  C18  N25  C20  negativ
 RA8  chir_02  C11  N16  C13  C5   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
 RA8  plan-1  C27   0.020
 RA8  plan-1  C30   0.020
 RA8  plan-1  C31   0.020
 RA8  plan-1  C32   0.020
 RA8  plan-1  C33   0.020
 RA8  plan-1  C34   0.020
 RA8  plan-1  C35   0.020
 RA8  plan-1  H31   0.020
 RA8  plan-1  H32   0.020
 RA8  plan-1  H33   0.020
 RA8  plan-1  H34   0.020
 RA8  plan-1  H35   0.020
 RA8  plan-2  C11   0.020
 RA8  plan-2  C5    0.020
 RA8  plan-2  O12   0.020
 RA8  plan-2  N10   0.020
 RA8  plan-2  C9    0.020
 RA8  plan-2  H10   0.020
 RA8  plan-3  C19   0.020
 RA8  plan-3  C18   0.020
 RA8  plan-3  O24   0.020
 RA8  plan-3  N16   0.020
 RA8  plan-3  C11   0.020
 RA8  plan-3  C17   0.020
 RA8  plan-4  C6    0.020
 RA8  plan-4  N4    0.020
 RA8  plan-4  C2    0.020
 RA8  plan-4  N1    0.020
 RA8  plan-4  N3    0.020
 RA8  plan-4  HN4   0.020
 RA8  plan-4  HN1   0.020
 RA8  plan-4  HN31  0.020
 RA8  plan-4  HN32  0.020

