File: 343.cif

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global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
343      343 '"(2S)-(3-{[AMINO(IMINO)METHYL]AMINO}' non-polymer        80  45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_343
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 343           O13    O    OC       -0.500      0.000    0.000    0.000
 343           C2     C    C         0.000     -1.078    0.307   -0.556
 343           O14    O    OC       -0.500     -1.103    1.219   -1.412
 343           C1     C    CH1       0.000     -2.347   -0.422   -0.194
 343           H1     H    H         0.000     -2.553   -0.288    0.877
 343           C3     C    CR6       0.000     -2.187   -1.890   -0.496
 343           C4     C    CR16      0.000     -2.333   -2.348   -1.793
 343           H4     H    H         0.000     -2.562   -1.651   -2.590
 343           C5     C    CR16      0.000     -2.187   -3.694   -2.074
 343           H5     H    H         0.000     -2.303   -4.050   -3.091
 343           C6     C    CR16      0.000     -1.894   -4.585   -1.060
 343           H6     H    H         0.000     -1.776   -5.639   -1.282
 343           C7     C    CR6       0.000     -1.751   -4.128    0.243
 343           N9     N    NH1       0.000     -1.459   -5.029    1.273
 343           HN9    H    H         0.000     -1.886   -4.913    2.181
 343           C10    C    C         0.000     -0.589   -6.072    1.049
 343           N11    N    NH2       0.000      0.083   -6.162   -0.148
 343           H112   H    H         0.000      0.729   -6.929   -0.327
 343           H111   H    H         0.000     -0.054   -5.465   -0.877
 343           N12    N    N         0.000     -0.401   -6.974    1.971
 343           HN12   H    H         0.000     -0.864   -6.923    2.812
 343           C8     C    CR16      0.000     -1.898   -2.776    0.522
 343           H8     H    H         0.000     -1.787   -2.417    1.538
 343           O23    O    O2        0.000     -3.433    0.106   -0.958
 343           P24    P    P         0.000     -4.732    0.779   -0.285
 343           O25    O    O         0.000     -5.338   -0.170    0.676
 343           O26    O    OH1       0.000     -4.300    2.123    0.489
 343           HO26   H    H         0.000     -3.886    2.849    0.002
 343           C27    C    CH1       0.000     -5.945    1.188   -1.582
 343           H27    H    H         0.000     -6.171    0.287   -2.170
 343           C28    C    CH1       0.000     -5.365    2.265   -2.502
 343           H28    H    H         0.000     -5.131    3.162   -1.913
 343           C29    C    CH3       0.000     -6.389    2.617   -3.583
 343           H293   H    H         0.000     -5.989    3.362   -4.221
 343           H292   H    H         0.000     -6.615    1.752   -4.152
 343           H291   H    H         0.000     -7.274    2.980   -3.128
 343           C30    C    CH3       0.000     -4.088    1.740   -3.160
 343           H303   H    H         0.000     -3.734    2.449   -3.863
 343           H302   H    H         0.000     -3.348    1.579   -2.419
 343           H301   H    H         0.000     -4.294    0.826   -3.655
 343           N31    N    NH1       0.000     -7.175    1.686   -0.961
 343           HN31   H    H         0.000     -7.204    2.619   -0.577
 343           C32    C    C         0.000     -8.268    0.900   -0.903
 343           O33    O    O         0.000     -8.233   -0.222   -1.365
 343           C34    C    CH1       0.000     -9.533    1.412   -0.265
 343           H34    H    H         0.000     -9.878    2.307   -0.802
 343           C35    C    CH2       0.000     -9.257    1.770    1.197
 343           H351   H    H         0.000     -8.425    2.475    1.248
 343           H352   H    H         0.000     -8.999    0.864    1.750
 343           C36    C    CR6       0.000    -10.487    2.396    1.801
 343           C39    C    CR16      0.000    -10.662    3.767    1.745
 343           H39    H    H         0.000     -9.913    4.389    1.271
 343           C40    C    CR16      0.000    -11.791    4.344    2.293
 343           H40    H    H         0.000    -11.932    5.416    2.242
 343           C41    C    CR6       0.000    -12.745    3.547    2.910
 343           O42    O    OH1       0.000    -13.854    4.112    3.455
 343           HO42   H    H         0.000    -13.679    4.338    4.379
 343           C38    C    CR16      0.000    -12.565    2.173    2.970
 343           H38    H    H         0.000    -13.309    1.549    3.450
 343           C37    C    CR16      0.000    -11.436    1.600    2.416
 343           H37    H    H         0.000    -11.294    0.528    2.462
 343           N43    N    NH1       0.000    -10.566    0.376   -0.328
 343           HN43   H    H         0.000    -10.302   -0.597   -0.391
 343           C44    C    C         0.000    -11.869    0.720   -0.301
 343           O45    O    O         0.000    -12.186    1.891   -0.225
 343           O46    O    O2        0.000    -12.818   -0.232   -0.358
 343           C47    C    CH2       0.000    -14.201    0.212   -0.325
 343           H471   H    H         0.000    -14.392    0.871   -1.175
 343           H472   H    H         0.000    -14.386    0.756    0.604
 343           C48    C    CR6       0.000    -15.115   -0.983   -0.399
 343           C49    C    CR16      0.000    -15.529   -1.608    0.763
 343           H49    H    H         0.000    -15.197   -1.239    1.725
 343           C53    C    CR16      0.000    -15.539   -1.455   -1.627
 343           H53    H    H         0.000    -15.215   -0.965   -2.537
 343           C52    C    CR16      0.000    -16.378   -2.552   -1.693
 343           H52    H    H         0.000    -16.711   -2.921   -2.655
 343           C51    C    CR16      0.000    -16.792   -3.177   -0.532
 343           H51    H    H         0.000    -17.448   -4.037   -0.585
 343           C50    C    CR16      0.000    -16.369   -2.705    0.696
 343           H50    H    H         0.000    -16.695   -3.193    1.605
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 343      O13    n/a    C2     START
 343      C2     O13    C1     .
 343      O14    C2     .      .
 343      C1     C2     O23    .
 343      H1     C1     .      .
 343      C3     C1     C4     .
 343      C4     C3     C5     .
 343      H4     C4     .      .
 343      C5     C4     C6     .
 343      H5     C5     .      .
 343      C6     C5     C7     .
 343      H6     C6     .      .
 343      C7     C6     C8     .
 343      N9     C7     C10    .
 343      HN9    N9     .      .
 343      C10    N9     N12    .
 343      N11    C10    H111   .
 343      H112   N11    .      .
 343      H111   N11    .      .
 343      N12    C10    HN12   .
 343      HN12   N12    .      .
 343      C8     C7     H8     .
 343      H8     C8     .      .
 343      O23    C1     P24    .
 343      P24    O23    C27    .
 343      O25    P24    .      .
 343      O26    P24    HO26   .
 343      HO26   O26    .      .
 343      C27    P24    N31    .
 343      H27    C27    .      .
 343      C28    C27    C30    .
 343      H28    C28    .      .
 343      C29    C28    H291   .
 343      H293   C29    .      .
 343      H292   C29    .      .
 343      H291   C29    .      .
 343      C30    C28    H301   .
 343      H303   C30    .      .
 343      H302   C30    .      .
 343      H301   C30    .      .
 343      N31    C27    C32    .
 343      HN31   N31    .      .
 343      C32    N31    C34    .
 343      O33    C32    .      .
 343      C34    C32    N43    .
 343      H34    C34    .      .
 343      C35    C34    C36    .
 343      H351   C35    .      .
 343      H352   C35    .      .
 343      C36    C35    C39    .
 343      C39    C36    C40    .
 343      H39    C39    .      .
 343      C40    C39    C41    .
 343      H40    C40    .      .
 343      C41    C40    C38    .
 343      O42    C41    HO42   .
 343      HO42   O42    .      .
 343      C38    C41    C37    .
 343      H38    C38    .      .
 343      C37    C38    H37    .
 343      H37    C37    .      .
 343      N43    C34    C44    .
 343      HN43   N43    .      .
 343      C44    N43    O46    .
 343      O45    C44    .      .
 343      O46    C44    C47    .
 343      C47    O46    C48    .
 343      H471   C47    .      .
 343      H472   C47    .      .
 343      C48    C47    C53    .
 343      C49    C48    H49    .
 343      H49    C49    .      .
 343      C53    C48    C52    .
 343      H53    C53    .      .
 343      C52    C53    C51    .
 343      H52    C52    .      .
 343      C51    C52    C50    .
 343      H51    C51    .      .
 343      C50    C51    H50    .
 343      H50    C50    .      END
 343      C49    C50    .    ADD
 343      C36    C37    .    ADD
 343      C3     C8     .    ADD
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
 343      C49    C50       double      1.390    0.020
 343      C49    C48       single      1.390    0.020
 343      H49    C49       single      1.083    0.020
 343      C50    C51       single      1.390    0.020
 343      H50    C50       single      1.083    0.020
 343      C51    C52       double      1.390    0.020
 343      H51    C51       single      1.083    0.020
 343      C52    C53       single      1.390    0.020
 343      H52    C52       single      1.083    0.020
 343      C53    C48       double      1.390    0.020
 343      H53    C53       single      1.083    0.020
 343      C48    C47       single      1.511    0.020
 343      C47    O46       single      1.426    0.020
 343      H471   C47       single      1.092    0.020
 343      H472   C47       single      1.092    0.020
 343      O46    C44       single      1.454    0.020
 343      C44    N43       single      1.330    0.020
 343      O45    C44       double      1.220    0.020
 343      N43    C34       single      1.450    0.020
 343      HN43   N43       single      1.010    0.020
 343      C34    C32       single      1.500    0.020
 343      C35    C34       single      1.524    0.020
 343      H34    C34       single      1.099    0.020
 343      C36    C35       single      1.511    0.020
 343      H351   C35       single      1.092    0.020
 343      H352   C35       single      1.092    0.020
 343      C36    C37       double      1.390    0.020
 343      C39    C36       single      1.390    0.020
 343      C37    C38       single      1.390    0.020
 343      H37    C37       single      1.083    0.020
 343      C38    C41       double      1.390    0.020
 343      H38    C38       single      1.083    0.020
 343      C41    C40       single      1.390    0.020
 343      O42    C41       single      1.362    0.020
 343      HO42   O42       single      0.967    0.020
 343      C40    C39       double      1.390    0.020
 343      H40    C40       single      1.083    0.020
 343      H39    C39       single      1.083    0.020
 343      C32    N31       single      1.330    0.020
 343      O33    C32       double      1.220    0.020
 343      N31    C27       single      1.450    0.020
 343      HN31   N31       single      1.010    0.020
 343      C28    C27       single      1.524    0.020
 343      C27    P24       single      1.815    0.020
 343      H27    C27       single      1.099    0.020
 343      C30    C28       single      1.524    0.020
 343      C29    C28       single      1.524    0.020
 343      H28    C28       single      1.099    0.020
 343      H301   C30       single      1.059    0.020
 343      H302   C30       single      1.059    0.020
 343      H303   C30       single      1.059    0.020
 343      H291   C29       single      1.059    0.020
 343      H292   C29       single      1.059    0.020
 343      H293   C29       single      1.059    0.020
 343      O25    P24       double      1.480    0.020
 343      P24    O23       single      1.610    0.020
 343      O26    P24       single      1.610    0.020
 343      HO26   O26       single      0.967    0.020
 343      O23    C1        single      1.426    0.020
 343      C3     C1        single      1.480    0.020
 343      C1     C2        single      1.500    0.020
 343      H1     C1        single      1.099    0.020
 343      O14    C2        deloc       1.250    0.020
 343      C2     O13       deloc       1.250    0.020
 343      C4     C3        double      1.390    0.020
 343      C3     C8        single      1.390    0.020
 343      C8     C7        double      1.390    0.020
 343      H8     C8        single      1.083    0.020
 343      C5     C4        single      1.390    0.020
 343      H4     C4        single      1.083    0.020
 343      C6     C5        double      1.390    0.020
 343      H5     C5        single      1.083    0.020
 343      C7     C6        single      1.390    0.020
 343      H6     C6        single      1.083    0.020
 343      N9     C7        single      1.350    0.020
 343      C10    N9        single      1.330    0.020
 343      HN9    N9        single      1.010    0.020
 343      N11    C10       single      1.332    0.020
 343      N12    C10       double      1.260    0.020
 343      HN12   N12       single      0.954    0.020
 343      H111   N11       single      1.010    0.020
 343      H112   N11       single      1.010    0.020
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
 343      O13    C2     O14     123.000    3.000
 343      O13    C2     C1      118.500    3.000
 343      O14    C2     C1      118.500    3.000
 343      C2     C1     H1      108.810    3.000
 343      C2     C1     C3      109.500    3.000
 343      C2     C1     O23     109.470    3.000
 343      H1     C1     C3      109.470    3.000
 343      H1     C1     O23     109.470    3.000
 343      C3     C1     O23     109.470    3.000
 343      C1     C3     C4      120.000    3.000
 343      C1     C3     C8      120.000    3.000
 343      C4     C3     C8      120.000    3.000
 343      C3     C4     H4      120.000    3.000
 343      C3     C4     C5      120.000    3.000
 343      H4     C4     C5      120.000    3.000
 343      C4     C5     H5      120.000    3.000
 343      C4     C5     C6      120.000    3.000
 343      H5     C5     C6      120.000    3.000
 343      C5     C6     H6      120.000    3.000
 343      C5     C6     C7      120.000    3.000
 343      H6     C6     C7      120.000    3.000
 343      C6     C7     N9      120.000    3.000
 343      C6     C7     C8      120.000    3.000
 343      N9     C7     C8      120.000    3.000
 343      C7     N9     HN9     120.000    3.000
 343      C7     N9     C10     120.000    3.000
 343      HN9    N9     C10     120.000    3.000
 343      N9     C10    N11     120.000    3.000
 343      N9     C10    N12     120.000    3.000
 343      N11    C10    N12     120.000    3.000
 343      C10    N11    H112    120.000    3.000
 343      C10    N11    H111    120.000    3.000
 343      H112   N11    H111    120.000    3.000
 343      C10    N12    HN12    120.000    3.000
 343      C7     C8     H8      120.000    3.000
 343      C7     C8     C3      120.000    3.000
 343      H8     C8     C3      120.000    3.000
 343      C1     O23    P24     120.500    3.000
 343      O23    P24    O25     109.500    3.000
 343      O23    P24    O26     109.500    3.000
 343      O23    P24    C27     109.500    3.000
 343      O25    P24    O26     109.500    3.000
 343      O25    P24    C27     109.500    3.000
 343      O26    P24    C27     109.500    3.000
 343      P24    O26    HO26    120.000    3.000
 343      P24    C27    H27     109.500    3.000
 343      P24    C27    C28     109.500    3.000
 343      P24    C27    N31     109.500    3.000
 343      H27    C27    C28     108.340    3.000
 343      H27    C27    N31     108.550    3.000
 343      C28    C27    N31     110.000    3.000
 343      C27    C28    H28     108.340    3.000
 343      C27    C28    C29     111.000    3.000
 343      C27    C28    C30     111.000    3.000
 343      H28    C28    C29     108.340    3.000
 343      H28    C28    C30     108.340    3.000
 343      C29    C28    C30     111.000    3.000
 343      C28    C29    H293    109.470    3.000
 343      C28    C29    H292    109.470    3.000
 343      C28    C29    H291    109.470    3.000
 343      H293   C29    H292    109.470    3.000
 343      H293   C29    H291    109.470    3.000
 343      H292   C29    H291    109.470    3.000
 343      C28    C30    H303    109.470    3.000
 343      C28    C30    H302    109.470    3.000
 343      C28    C30    H301    109.470    3.000
 343      H303   C30    H302    109.470    3.000
 343      H303   C30    H301    109.470    3.000
 343      H302   C30    H301    109.470    3.000
 343      C27    N31    HN31    118.500    3.000
 343      C27    N31    C32     121.500    3.000
 343      HN31   N31    C32     120.000    3.000
 343      N31    C32    O33     123.000    3.000
 343      N31    C32    C34     116.500    3.000
 343      O33    C32    C34     120.500    3.000
 343      C32    C34    H34     108.810    3.000
 343      C32    C34    C35     109.470    3.000
 343      C32    C34    N43     111.600    3.000
 343      H34    C34    C35     108.340    3.000
 343      H34    C34    N43     108.550    3.000
 343      C35    C34    N43     110.000    3.000
 343      C34    C35    H351    109.470    3.000
 343      C34    C35    H352    109.470    3.000
 343      C34    C35    C36     109.470    3.000
 343      H351   C35    H352    107.900    3.000
 343      H351   C35    C36     109.470    3.000
 343      H352   C35    C36     109.470    3.000
 343      C35    C36    C39     120.000    3.000
 343      C35    C36    C37     120.000    3.000
 343      C39    C36    C37     120.000    3.000
 343      C36    C39    H39     120.000    3.000
 343      C36    C39    C40     120.000    3.000
 343      H39    C39    C40     120.000    3.000
 343      C39    C40    H40     120.000    3.000
 343      C39    C40    C41     120.000    3.000
 343      H40    C40    C41     120.000    3.000
 343      C40    C41    O42     120.000    3.000
 343      C40    C41    C38     120.000    3.000
 343      O42    C41    C38     120.000    3.000
 343      C41    O42    HO42    109.470    3.000
 343      C41    C38    H38     120.000    3.000
 343      C41    C38    C37     120.000    3.000
 343      H38    C38    C37     120.000    3.000
 343      C38    C37    H37     120.000    3.000
 343      C38    C37    C36     120.000    3.000
 343      H37    C37    C36     120.000    3.000
 343      C34    N43    HN43    118.500    3.000
 343      C34    N43    C44     121.500    3.000
 343      HN43   N43    C44     120.000    3.000
 343      N43    C44    O45     123.000    3.000
 343      N43    C44    O46     118.000    3.000
 343      O45    C44    O46     119.000    3.000
 343      C44    O46    C47     120.000    3.000
 343      O46    C47    H471    109.470    3.000
 343      O46    C47    H472    109.470    3.000
 343      O46    C47    C48     109.470    3.000
 343      H471   C47    H472    107.900    3.000
 343      H471   C47    C48     109.470    3.000
 343      H472   C47    C48     109.470    3.000
 343      C47    C48    C49     120.000    3.000
 343      C47    C48    C53     120.000    3.000
 343      C49    C48    C53     120.000    3.000
 343      C48    C49    H49     120.000    3.000
 343      C48    C49    C50     120.000    3.000
 343      H49    C49    C50     120.000    3.000
 343      C48    C53    H53     120.000    3.000
 343      C48    C53    C52     120.000    3.000
 343      H53    C53    C52     120.000    3.000
 343      C53    C52    H52     120.000    3.000
 343      C53    C52    C51     120.000    3.000
 343      H52    C52    C51     120.000    3.000
 343      C52    C51    H51     120.000    3.000
 343      C52    C51    C50     120.000    3.000
 343      H51    C51    C50     120.000    3.000
 343      C51    C50    H50     120.000    3.000
 343      C51    C50    C49     120.000    3.000
 343      H50    C50    C49     120.000    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
 343      var_1    O13    C2     C1     O23     -179.981   20.000   3
 343      var_2    C2     C1     C3     C4       -79.960   20.000   1
 343      CONST_1  C1     C3     C8     C7       180.000    0.000   0
 343      CONST_2  C1     C3     C4     C5       180.000    0.000   0
 343      CONST_3  C3     C4     C5     C6         0.000    0.000   0
 343      CONST_4  C4     C5     C6     C7         0.000    0.000   0
 343      CONST_5  C5     C6     C7     C8         0.000    0.000   0
 343      var_3    C6     C7     N9     C10       38.434   20.000   1
 343      CONST_6  C7     N9     C10    N12      180.000    0.000   0
 343      CONST_7  N9     C10    N11    H111       0.000    0.000   0
 343      CONST_8  N9     C10    N12    HN12       0.000    0.000   0
 343      CONST_9  C6     C7     C8     C3         0.000    0.000   0
 343      var_4    C2     C1     O23    P24     -120.044   20.000   1
 343      var_5    C1     O23    P24    C27     -174.979   20.000   1
 343      var_6    O23    P24    O26    HO26      59.918   20.000   1
 343      var_7    O23    P24    C27    N31      174.877   20.000   1
 343      var_8    P24    C27    C28    C30       60.493   20.000   3
 343      var_9    C27    C28    C29    H291      59.985   20.000   3
 343      var_10   C27    C28    C30    H301      54.846   20.000   3
 343      var_11   P24    C27    N31    C32     -105.014   20.000   3
 343      CONST_10 C27    N31    C32    C34      180.000    0.000   0
 343      var_12   N31    C32    C34    N43     -179.997   20.000   3
 343      var_13   C32    C34    C35    C36      174.995   20.000   3
 343      var_14   C34    C35    C36    C39      -90.264   20.000   2
 343      CONST_11 C35    C36    C37    C38      180.000    0.000   0
 343      CONST_12 C35    C36    C39    C40      180.000    0.000   0
 343      CONST_13 C36    C39    C40    C41        0.000    0.000   0
 343      CONST_14 C39    C40    C41    C38        0.000    0.000   0
 343      var_15   C40    C41    O42    HO42     -89.963   20.000   1
 343      CONST_15 C40    C41    C38    C37        0.000    0.000   0
 343      CONST_16 C41    C38    C37    C36        0.000    0.000   0
 343      var_16   C32    C34    N43    C44     -155.027   20.000   3
 343      CONST_17 C34    N43    C44    O46      180.000    0.000   0
 343      var_17   N43    C44    O46    C47     -179.983   20.000   1
 343      var_18   C44    O46    C47    C48      179.954   20.000   1
 343      var_19   O46    C47    C48    C53      -90.064   20.000   2
 343      CONST_18 C47    C48    C49    C50      180.000    0.000   0
 343      CONST_19 C48    C49    C50    C51        0.000    0.000   0
 343      CONST_20 C47    C48    C53    C52      180.000    0.000   0
 343      CONST_21 C48    C53    C52    C51        0.000    0.000   0
 343      CONST_22 C53    C52    C51    C50        0.000    0.000   0
 343      CONST_23 C52    C51    C50    C49        0.000    0.000   0
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
 343      chir_01  C34    N43    C35    C32       negativ
 343      chir_02  C27    N31    C28    P24       negativ
 343      chir_03  C28    C27    C30    C29       negativ
 343      chir_04  C1     O23    C2     C3        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
 343      plan-1    C49       0.020
 343      plan-1    C50       0.020
 343      plan-1    C48       0.020
 343      plan-1    H49       0.020
 343      plan-1    C51       0.020
 343      plan-1    C52       0.020
 343      plan-1    C53       0.020
 343      plan-1    H50       0.020
 343      plan-1    H51       0.020
 343      plan-1    H52       0.020
 343      plan-1    H53       0.020
 343      plan-1    C47       0.020
 343      plan-2    C44       0.020
 343      plan-2    O46       0.020
 343      plan-2    O45       0.020
 343      plan-2    N43       0.020
 343      plan-2    HN43      0.020
 343      plan-3    N43       0.020
 343      plan-3    C44       0.020
 343      plan-3    C34       0.020
 343      plan-3    HN43      0.020
 343      plan-4    C36       0.020
 343      plan-4    C35       0.020
 343      plan-4    C37       0.020
 343      plan-4    C39       0.020
 343      plan-4    C38       0.020
 343      plan-4    C41       0.020
 343      plan-4    C40       0.020
 343      plan-4    H37       0.020
 343      plan-4    H38       0.020
 343      plan-4    O42       0.020
 343      plan-4    H40       0.020
 343      plan-4    H39       0.020
 343      plan-5    C32       0.020
 343      plan-5    C34       0.020
 343      plan-5    O33       0.020
 343      plan-5    N31       0.020
 343      plan-5    HN31      0.020
 343      plan-6    N31       0.020
 343      plan-6    C32       0.020
 343      plan-6    C27       0.020
 343      plan-6    HN31      0.020
 343      plan-7    C2        0.020
 343      plan-7    C1        0.020
 343      plan-7    O14       0.020
 343      plan-7    O13       0.020
 343      plan-8    C3        0.020
 343      plan-8    C1        0.020
 343      plan-8    C8        0.020
 343      plan-8    C4        0.020
 343      plan-8    C5        0.020
 343      plan-8    C6        0.020
 343      plan-8    C7        0.020
 343      plan-8    H8        0.020
 343      plan-8    H4        0.020
 343      plan-8    H5        0.020
 343      plan-8    H6        0.020
 343      plan-8    N9        0.020
 343      plan-8    HN9       0.020
 343      plan-9    N9        0.020
 343      plan-9    C7        0.020
 343      plan-9    C10       0.020
 343      plan-9    HN9       0.020
 343      plan-10   C10       0.020
 343      plan-10   N9        0.020
 343      plan-10   N12       0.020
 343      plan-10   N11       0.020
 343      plan-10   HN12      0.020
 343      plan-10   HN9       0.020
 343      plan-10   H112      0.020
 343      plan-10   H111      0.020
 343      plan-11   N11       0.020
 343      plan-11   C10       0.020
 343      plan-11   H111      0.020
 343      plan-11   H112      0.020
# ------------------------------------------------------