# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 00:31:31 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: N-(4-nitrobenzoyl)-L-leucyl-N-(4-carbamimidamidobutyl)-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)c1ccc(cc1)[N+]([O-])=O)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
 RA4  RA4  N-(4-nitrobenzoyl)-L-leucyl-N-(4-carbamimidamidobutyl)-L-prolinamide  peptide  70  35  .  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_RA4
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
 RA4  C26   C  C      0   0.542    3.9620   0.8541   0.2073
 RA4  O25   O  O      0  -0.474    4.6792   1.8432   0.2340
 RA4  C27   C  CR6    0  -0.013    4.5504  -0.5220   0.2830
 RA4  C28   C  CR16   0  -0.265    5.7294  -0.7011   1.0010
 RA4  C29   C  CR16   0  -0.255    6.3250  -1.9466   1.0751
 RA4  C30   C  CR6    0   0.255    5.7376  -3.0084   0.4028
 RA4  C34   C  CR16   0  -0.251    4.5740  -2.8531  -0.3333
 RA4  C35   C  CR16   0  -0.283    3.9827  -1.6027  -0.3858
 RA4  N31   N  N      1   0.331    6.3656  -4.3222   0.4649
 RA4  O32   O  O     -1  -0.372    7.3969  -4.4279   1.0841
 RA4  O33   O  O      0  -0.373    5.8224  -5.2371  -0.1064
 RA4  N24   N  NH1    0  -0.657    2.6282   0.9030   0.1098
 RA4  C23   C  CH1    0  -0.199    1.8977   2.1377  -0.0340
 RA4  C18   C  C      0   0.581    0.4651   1.8719   0.4224
 RA4  O17   O  O      0  -0.498    0.0602   0.7304   0.6158
 RA4  C22   C  CH2    0  -0.431    2.0104   2.7373  -1.4533
 RA4  C21   C  CH1    0  -0.231    1.9789   1.7613  -2.6303
 RA4  C19   C  CH3    0  -0.652    2.2085   2.5462  -3.9197
 RA4  C20   C  CH3    0  -0.670    0.6867   0.9573  -2.7214
 RA4  N16   N  NT     0  -0.475   -0.3224   2.9332   0.6317
 RA4  C12   C  CH1    0  -0.175   -1.6810   2.7234   1.1052
 RA4  C11   C  C      0   0.568   -2.5162   1.9779   0.0729
 RA4  O10   O  O      0  -0.490   -2.4187   2.2171  -1.1205
 RA4  C13   C  CH2    0  -0.480   -2.2151   4.1467   1.3260
 RA4  C14   C  CH2    0  -0.464   -0.9543   4.9724   1.5549
 RA4  C15   C  CH2    0  -0.290    0.0319   4.3470   0.5810
 RA4  N9    N  NH1    0  -0.645   -3.4059   1.1193   0.5831
 RA4  C8    C  CH2    0  -0.232   -4.3323   0.3681  -0.2381
 RA4  C7    C  CH2    0  -0.478   -5.3178  -0.3988   0.6279
 RA4  C6    C  CH2    0  -0.457   -6.3021  -1.1973  -0.2151
 RA4  C5    C  CH2    0  -0.229   -7.2899  -1.9719   0.6431
 RA4  N4    N  NH1    0  -0.646   -8.1975  -2.7252  -0.1913
 RA4  C2    C  C      0   0.545   -9.2703  -3.3769   0.3572
 RA4  N1    N  N      0  -0.714   -9.5946  -3.1871   1.5828
 RA4  N3    N  NH2    0  -0.839   -9.8967  -4.2341  -0.5253
 RA4  H28   H  HCR6   0   0.281    6.1835   0.1342   1.5156
 RA4  H29   H  HCR6   0   0.304    7.2319  -2.0758   1.6472
 RA4  H34   H  HCR6   0   0.306    4.1298  -3.6792  -0.8681
 RA4  H35   H  HCR6   0   0.275    3.0887  -1.4821  -0.9836
 RA4  H24   H  HNH1   0   0.406    2.0744   0.0664   0.2261
 RA4  H23   H  HCH1   0   0.291    2.3282   2.8696   0.6576
 RA4  H221  H  HCH2   0   0.246    1.2220   3.4814  -1.5922
 RA4  H222  H  HCH2   0   0.248    2.9498   3.2928  -1.4928
 RA4  H21   H  HCH1   0   0.220    2.8110   1.0580  -2.5193
 RA4  H191  H  HCH3   0   0.225    3.1470   3.1030  -3.8896
 RA4  H192  H  HCH3   0   0.228    2.2465   1.8806  -4.7833
 RA4  H193  H  HCH3   0   0.215    1.4026   3.2646  -4.0903
 RA4  H201  H  HCH3   0   0.225    0.6586   0.3897  -3.6535
 RA4  H202  H  HCH3   0   0.224    0.5799   0.2414  -1.9077
 RA4  H203  H  HCH3   0   0.225   -0.1904   1.6073  -2.7006
 RA4  H12   H  HCH1   0   0.277   -1.6591   2.1725   2.0508
 RA4  H131  H  HCH2   0   0.267   -2.9179   4.1854   2.1561
 RA4  H132  H  HCH2   0   0.252   -2.7303   4.5025   0.4311
 RA4  H141  H  HCH2   0   0.246   -0.5971   4.8589   2.5801
 RA4  H142  H  HCH2   0   0.259   -1.1032   6.0339   1.3623
 RA4  H151  H  HCH2   0   0.264    1.0700   4.5133   0.8643
 RA4  H152  H  HCH2   0   0.251   -0.1139   4.7471  -0.4259
 RA4  HN9   H  HNH1   0   0.401   -3.3741   0.9137   1.5689
 RA4  H81   H  HCH2   0   0.234   -4.8718   1.0539  -0.8960
 RA4  H82   H  HCH2   0   0.231   -3.7860  -0.3273  -0.8834
 RA4  H71   H  HCH2   0   0.234   -4.7706  -1.0750   1.2925
 RA4  H72   H  HCH2   0   0.235   -5.8632   0.3019   1.2677
 RA4  H61   H  HCH2   0   0.230   -6.8520  -0.5247  -0.8798
 RA4  H62   H  HCH2   0   0.226   -5.7491  -1.8917  -0.8569
 RA4  H51   H  HCH2   0   0.208   -6.7463  -2.6215   1.3417
 RA4  H52   H  HCH2   0   0.228   -7.8712  -1.2787   1.2526
 RA4  HN4   H  HNH1   0   0.377   -7.7642  -3.1917  -0.9738
 RA4  HN1   H  H      0   0.315  -10.4537  -3.6768   1.8047
 RA4  HN31  H  HNH2   0   0.382   -9.8690  -3.9672  -1.4978
 RA4  HN32  H  HNH2   0   0.384  -10.8185  -4.5325  -0.2496

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
 RA4  C27  C26   single    1.499  0.020  1.499
 RA4  C27  C28   aromatic  1.392  0.020  1.392
 RA4  C27  C35   aromatic  1.392  0.020  1.392
 RA4  C26  O25   double    1.222  0.020  1.222
 RA4  C26  N24   single    1.338  0.020  1.338
 RA4  N24  C23   single    1.442  0.020  1.442
 RA4  N24  H24   single    0.860  0.020  1.020
 RA4  C23  C22   single    1.545  0.020  1.545
 RA4  C23  C18   single    1.527  0.020  1.527
 RA4  C23  H23   single    0.970  0.020  1.090
 RA4  C22  C21   single    1.529  0.020  1.529
 RA4  C22  H221  single    0.970  0.020  1.090
 RA4  C22  H222  single    0.970  0.020  1.090
 RA4  C21  C20   single    1.525  0.020  1.525
 RA4  C21  C19   single    1.527  0.020  1.527
 RA4  C21  H21   single    0.970  0.020  1.090
 RA4  C20  H201  single    0.970  0.020  1.090
 RA4  C20  H202  single    0.970  0.020  1.090
 RA4  C20  H203  single    0.970  0.020  1.090
 RA4  C19  H191  single    0.970  0.020  1.090
 RA4  C19  H192  single    0.970  0.020  1.090
 RA4  C19  H193  single    0.970  0.020  1.090
 RA4  C18  O17   double    1.227  0.020  1.227
 RA4  C18  N16   single    1.338  0.020  1.338
 RA4  N16  C15   single    1.458  0.020  1.458
 RA4  N16  C12   single    1.454  0.020  1.454
 RA4  C15  C14   single    1.521  0.020  1.521
 RA4  C15  H151  single    0.970  0.020  1.090
 RA4  C15  H152  single    0.970  0.020  1.090
 RA4  C14  C13   single    1.524  0.020  1.524
 RA4  C14  H141  single    0.970  0.020  1.090
 RA4  C14  H142  single    0.970  0.020  1.090
 RA4  C13  C12   single    1.536  0.020  1.536
 RA4  C13  H131  single    0.970  0.020  1.090
 RA4  C13  H132  single    0.970  0.020  1.090
 RA4  C12  C11   single    1.523  0.020  1.523
 RA4  C12  H12   single    0.970  0.020  1.090
 RA4  C11  O10   double    1.221  0.020  1.221
 RA4  C11  N9    single    1.338  0.020  1.338
 RA4  N9   C8    single    1.448  0.020  1.448
 RA4  N9   HN9   single    0.860  0.020  1.020
 RA4  C8   C7    single    1.520  0.020  1.520
 RA4  C8   H81   single    0.970  0.020  1.090
 RA4  C8   H82   single    0.970  0.020  1.090
 RA4  C7   C6    single    1.522  0.020  1.522
 RA4  C7   H71   single    0.970  0.020  1.090
 RA4  C7   H72   single    0.970  0.020  1.090
 RA4  C6   C5    single    1.521  0.020  1.521
 RA4  C6   H61   single    0.970  0.020  1.090
 RA4  C6   H62   single    0.970  0.020  1.090
 RA4  C5   N4    single    1.445  0.020  1.445
 RA4  C5   H51   single    0.970  0.020  1.090
 RA4  C5   H52   single    0.970  0.020  1.090
 RA4  N4   C2    single    1.370  0.020  1.370
 RA4  N4   HN4   single    0.890  0.020  1.040
 RA4  C2   N1    double    1.282  0.020  1.282
 RA4  C2   N3    single    1.381  0.020  1.381
 RA4  N1   HN1   single    0.890  0.020  1.040
 RA4  N3   HN31  single    0.890  0.020  1.040
 RA4  N3   HN32  single    0.890  0.020  1.040
 RA4  C28  C29   aromatic  1.383  0.020  1.383
 RA4  C28  H28   single    0.930  0.020  1.080
 RA4  C29  C30   aromatic  1.387  0.020  1.387
 RA4  C29  H29   single    0.930  0.020  1.080
 RA4  C30  N31   single    1.458  0.020  1.458
 RA4  C30  C34   aromatic  1.386  0.020  1.386
 RA4  N31  O32   single    1.208  0.020  1.208
 RA4  N31  O33   double    1.208  0.020  1.208
 RA4  C34  C35   aromatic  1.384  0.020  1.384
 RA4  C34  H34   single    0.930  0.020  1.080
 RA4  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
 RA4  N24   C26  C27   115.38  3.000
 RA4  N24   C26  O25   123.85  3.000
 RA4  C27   C26  O25   120.78  3.000
 RA4  C35   C27  C28   119.57  3.000
 RA4  C35   C27  C26   121.91  3.000
 RA4  C28   C27  C26   118.47  3.000
 RA4  H28   C28  C29   119.31  3.000
 RA4  H28   C28  C27   120.13  3.000
 RA4  C29   C28  C27   120.56  3.000
 RA4  H29   C29  C30   121.38  3.000
 RA4  H29   C29  C28   119.86  3.000
 RA4  C30   C29  C28   118.76  3.000
 RA4  N31   C30  C34   119.05  3.000
 RA4  C34   C30  C29   121.82  3.000
 RA4  N31   C30  C29   119.13  3.000
 RA4  H34   C34  C35   119.78  3.000
 RA4  H34   C34  C30   121.52  3.000
 RA4  C35   C34  C30   118.70  3.000
 RA4  H35   C35  C34   118.33  3.000
 RA4  H35   C35  C27   121.05  3.000
 RA4  C34   C35  C27   120.59  3.000
 RA4  O33   N31  O32   124.08  3.000
 RA4  O33   N31  C30   117.96  3.000
 RA4  O32   N31  C30   117.95  3.000
 RA4  H24   N24  C23   116.29  3.000
 RA4  H24   N24  C26   120.52  3.000
 RA4  C23   N24  C26   122.93  3.000
 RA4  H23   C23  C22   106.99  3.000
 RA4  H23   C23  C18   107.24  3.000
 RA4  C22   C23  C18   114.24  3.000
 RA4  H23   C23  N24   108.07  3.000
 RA4  C18   C23  N24   107.25  3.000
 RA4  C22   C23  N24   112.77  3.000
 RA4  N16   C18  O17   121.28  3.000
 RA4  N16   C18  C23   117.45  3.000
 RA4  O17   C18  C23   121.26  3.000
 RA4  H222  C22  H221  105.63  3.000
 RA4  H222  C22  C21   108.33  3.000
 RA4  H221  C22  C21   108.78  3.000
 RA4  H222  C22  C23   107.06  3.000
 RA4  H221  C22  C23   109.17  3.000
 RA4  C21   C22  C23   117.25  3.000
 RA4  H21   C21  C20   108.14  3.000
 RA4  H21   C21  C19   107.55  3.000
 RA4  C20   C21  C19   110.37  3.000
 RA4  H21   C21  C22   108.43  3.000
 RA4  C19   C21  C22   108.59  3.000
 RA4  C20   C21  C22   113.58  3.000
 RA4  H193  C19  H192  107.64  3.000
 RA4  H193  C19  H191  107.63  3.000
 RA4  H192  C19  H191  107.65  3.000
 RA4  H193  C19  C21   111.02  3.000
 RA4  H192  C19  C21   111.10  3.000
 RA4  H191  C19  C21   111.60  3.000
 RA4  H203  C20  H202  107.36  3.000
 RA4  H203  C20  H201  107.77  3.000
 RA4  H202  C20  H201  107.08  3.000
 RA4  H203  C20  C21   111.45  3.000
 RA4  H202  C20  C21   112.65  3.000
 RA4  H201  C20  C21   110.31  3.000
 RA4  C15   N16  C12   112.22  3.000
 RA4  C12   N16  C18   119.11  3.000
 RA4  C15   N16  C18   128.36  3.000
 RA4  H12   C12  C13   110.44  3.000
 RA4  H12   C12  C11   110.50  3.000
 RA4  C13   C12  C11   111.12  3.000
 RA4  H12   C12  N16   109.59  3.000
 RA4  C11   C12  N16   111.24  3.000
 RA4  C13   C12  N16   103.77  3.000
 RA4  N9    C11  O10   123.48  3.000
 RA4  N9    C11  C12   114.87  3.000
 RA4  O10   C11  C12   121.52  3.000
 RA4  H132  C13  H131  107.98  3.000
 RA4  H132  C13  C14   109.68  3.000
 RA4  H131  C13  C14   113.59  3.000
 RA4  H132  C13  C12   110.37  3.000
 RA4  H131  C13  C12   111.54  3.000
 RA4  C14   C13  C12   103.64  3.000
 RA4  H142  C14  H141  108.19  3.000
 RA4  H142  C14  C15   112.10  3.000
 RA4  H141  C14  C15   110.28  3.000
 RA4  H142  C14  C13   112.85  3.000
 RA4  H141  C14  C13   110.82  3.000
 RA4  C15   C14  C13   102.56  3.000
 RA4  H152  C15  H151  108.11  3.000
 RA4  H152  C15  C14   110.67  3.000
 RA4  H151  C15  C14   112.88  3.000
 RA4  H152  C15  N16   110.75  3.000
 RA4  H151  C15  N16   111.75  3.000
 RA4  C14   C15  N16   102.65  3.000
 RA4  HN9   N9   C8    117.98  3.000
 RA4  HN9   N9   C11   118.89  3.000
 RA4  C8    N9   C11   122.84  3.000
 RA4  H82   C8   H81   106.87  3.000
 RA4  H82   C8   C7    109.82  3.000
 RA4  H81   C8   C7    109.85  3.000
 RA4  H82   C8   N9    110.15  3.000
 RA4  H81   C8   N9    109.37  3.000
 RA4  C7    C8   N9    110.70  3.000
 RA4  H72   C7   H71   106.84  3.000
 RA4  H72   C7   C6    109.72  3.000
 RA4  H71   C7   C6    109.59  3.000
 RA4  H72   C7   C8    109.47  3.000
 RA4  H71   C7   C8    109.48  3.000
 RA4  C6    C7   C8    111.62  3.000
 RA4  H62   C6   H61   106.71  3.000
 RA4  H62   C6   C5    109.62  3.000
 RA4  H61   C6   C5    109.25  3.000
 RA4  H62   C6   C7    109.30  3.000
 RA4  H61   C6   C7    109.81  3.000
 RA4  C5    C6   C7    112.01  3.000
 RA4  H52   C5   H51   106.52  3.000
 RA4  H52   C5   N4    108.62  3.000
 RA4  H51   C5   N4    111.72  3.000
 RA4  H52   C5   C6    109.74  3.000
 RA4  H51   C5   C6    109.81  3.000
 RA4  N4    C5   C6    110.35  3.000
 RA4  HN4   N4   C2    115.28  3.000
 RA4  HN4   N4   C5    114.79  3.000
 RA4  C2    N4   C5    120.58  3.000
 RA4  N3    C2   N1    126.04  3.000
 RA4  N3    C2   N4    113.25  3.000
 RA4  N1    C2   N4    120.70  3.000
 RA4  HN1   N1   C2    110.62  3.000
 RA4  HN32  N3   HN31  111.55  3.000
 RA4  HN32  N3   C2    115.09  3.000
 RA4  HN31  N3   C2    116.08  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
 RA4  CONST_01  C30   C29  C28  C27     0.00   0.0  0
 RA4  CONST_02  C30   C34  C35  C27     0.00   0.0  0
 RA4  CONST_03  C34   C35  C27  C28     0.00   0.0  0
 RA4  CONST_04  C34   C30  C29  C28     0.00   0.0  0
 RA4  CONST_05  C35   C27  C28  C29     0.00   0.0  0
 RA4  CONST_06  C35   C34  C30  C29     0.00   0.0  0
 RA4  CONST_07  C29   C28  C27  C26   180.00   0.0  0
 RA4  CONST_08  C34   C35  C27  C26   180.00   0.0  0
 RA4  CONST_09  N31   C30  C29  C28   180.00   0.0  0
 RA4  CONST_10  N31   C30  C34  C35   180.00   0.0  0
 RA4  CONST_11  H29   C29  C28  C27   180.00   0.0  0
 RA4  CONST_12  H34   C34  C35  C27   180.00   0.0  0
 RA4  CONST_13  H35   C35  C27  C28   180.00   0.0  0
 RA4  CONST_14  H28   C28  C29  C30   180.00   0.0  0
 RA4  CONST_15  C15   N16  C18  C23     0.00   0.0  0
 RA4  CONST_16  C12   N16  C18  C23   180.00   0.0  0
 RA4  CONST_17  C15   N16  C18  O17   180.00   0.0  0
 RA4  CONST_18  C12   N16  C18  O17     0.00   0.0  0
 RA4  CONST_19  O32   N31  C30  C29     0.00   0.0  0
 RA4  CONST_20  O33   N31  C30  C29   180.00   0.0  0
 RA4  CONST_21  O32   N31  C30  C34   180.00   0.0  0
 RA4  CONST_22  O33   N31  C30  C34     0.00   0.0  0
 RA4  CONST_23  C23   N24  C26  C27   180.00   0.0  0
 RA4  CONST_24  C8    N9   C11  C12   180.00   0.0  0
 RA4  CONST_25  H24   N24  C26  C27     0.00   0.0  0
 RA4  CONST_26  HN9   N9   C11  C12     0.00   0.0  0
 RA4  CONST_27  C23   N24  C26  O25     0.00   0.0  0
 RA4  CONST_28  C8    N9   C11  O10     0.00   0.0  0
 RA4  CONST_29  N1    C2   N4   C5      0.00   0.0  0
 RA4  CONST_30  N3    C2   N4   C5    180.00   0.0  0
 RA4  CONST_31  HN1   N1   C2   N4    180.00   0.0  0
 RA4  Var_01    C13   C14  C15  N16   -36.22  30.0  1
 RA4  Var_02    C14   C15  N16  C12    21.91  30.0  1
 RA4  Var_03    C15   C14  C13  C12    37.76  30.0  1
 RA4  Var_04    C28   C27  C26  O25    30.88  30.0  2
 RA4  Var_05    C20   C21  C22  C23    61.03  30.0  3
 RA4  Var_06    C7    C8   N9   C11  -173.55  30.0  3
 RA4  Var_07    C6    C7   C8   N9   -179.97  30.0  3
 RA4  Var_08    C5    C6   C7   C8    179.82  30.0  3
 RA4  Var_09    N4    C5   C6   C7   -179.47  30.0  3
 RA4  Var_10    C2    N4   C5   C6   -172.44  30.0  3
 RA4  Var_11    H201  C20  C21  C22   171.74  30.0  3
 RA4  Var_12    H191  C19  C21  C22    56.85  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
 RA4  chir_01  C23  N24  C22  C18  negativ
 RA4  chir_02  C12  N16  C13  C11  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
 RA4  plan-1  C26   0.020
 RA4  plan-1  C27   0.020
 RA4  plan-1  C28   0.020
 RA4  plan-1  C29   0.020
 RA4  plan-1  C30   0.020
 RA4  plan-1  C34   0.020
 RA4  plan-1  C35   0.020
 RA4  plan-1  N31   0.020
 RA4  plan-1  H28   0.020
 RA4  plan-1  H29   0.020
 RA4  plan-1  H34   0.020
 RA4  plan-1  H35   0.020
 RA4  plan-2  C23   0.020
 RA4  plan-2  C18   0.020
 RA4  plan-2  O17   0.020
 RA4  plan-2  N16   0.020
 RA4  plan-2  C12   0.020
 RA4  plan-2  C15   0.020
 RA4  plan-3  C12   0.020
 RA4  plan-3  C11   0.020
 RA4  plan-3  O10   0.020
 RA4  plan-3  N9    0.020
 RA4  plan-3  C8    0.020
 RA4  plan-3  HN9   0.020
 RA4  plan-4  C30   0.020
 RA4  plan-4  N31   0.020
 RA4  plan-4  O32   0.020
 RA4  plan-4  O33   0.020
 RA4  plan-5  C26   0.020
 RA4  plan-5  O25   0.020
 RA4  plan-5  C27   0.020
 RA4  plan-5  N24   0.020
 RA4  plan-5  C23   0.020
 RA4  plan-5  H24   0.020
 RA4  plan-6  C5    0.020
 RA4  plan-6  N4    0.020
 RA4  plan-6  C2    0.020
 RA4  plan-6  N1    0.020
 RA4  plan-6  N3    0.020
 RA4  plan-6  HN4   0.020
 RA4  plan-6  HN1   0.020
 RA4  plan-6  HN31  0.020
 RA4  plan-6  HN32  0.020

