File: 2CA.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
2CA      2CA '"BENZOFURAN-2-CARBOXYLIC ACID {(S)-3' non-polymer        67  37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2CA
#
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
 2CA           O08    O    O         0.000      0.000    0.000    0.000
 2CA           C07    C    C         0.000     -0.935    0.083   -0.759
 2CA           C06    C    CH2       0.000     -1.264   -1.080   -1.678
 2CA           H061   H    H         0.000     -2.091   -1.648   -1.246
 2CA           H062   H    H         0.000     -0.386   -1.724   -1.761
 2CA           N05    N    N         0.000     -1.647   -0.592   -3.018
 2CA           C04    C    CH2       0.000     -0.939    0.518   -3.614
 2CA           H041   H    H         0.000     -0.959    0.405   -4.700
 2CA           H042   H    H         0.000      0.096    0.503   -3.267
 2CA           C03    C    CH2       0.000     -1.590    1.847   -3.228
 2CA           H031   H    H         0.000     -2.671    1.720   -3.304
 2CA           H032   H    H         0.000     -1.261    2.597   -3.950
 2CA           C02    C    CH2       0.000     -1.239    2.290   -1.860
 2CA           H022   H    H         0.000     -1.674    3.280   -1.703
 2CA           H021   H    H         0.000     -0.151    2.358   -1.796
 2CA           S1     S    ST        0.000     -2.890   -1.315   -3.837
 2CA           O2     O    OS        0.000     -3.689   -1.949   -2.846
 2CA           C23    C    CR6       0.000     -2.199   -2.617   -4.802
 2CA           C24    C    CR16      0.000     -2.091   -3.884   -4.260
 2CA           H24    H    H         0.000     -2.428   -4.079   -3.250
 2CA           C25    C    CR16      0.000     -1.545   -4.902   -5.028
 2CA           H25    H    H         0.000     -1.447   -5.905   -4.630
 2CA           C26    C    CR16      0.000     -1.128   -4.605   -6.317
 2CA           H26    H    H         0.000     -0.697   -5.375   -6.944
 2CA           C27    C    CR16      0.000     -1.268   -3.315   -6.789
 2CA           H27    H    H         0.000     -0.941   -3.074   -7.793
 2CA           N4     N    NRD6      0.000     -1.797   -2.372   -6.033
 2CA           O1     O    OS        0.000     -3.353   -0.347   -4.770
 2CA           C01    C    CH1       0.000     -1.757    1.325   -0.784
 2CA           H01    H    H         0.000     -2.802    1.065   -1.004
 2CA           N2     N    NH1       0.000     -1.686    1.978    0.525
 2CA           HN2    H    H         0.000     -1.018    2.718    0.686
 2CA           C8     C    C         0.000     -2.514    1.591    1.516
 2CA           O4     O    O         0.000     -3.317    0.703    1.324
 2CA           C9     C    CH1       0.000     -2.442    2.262    2.863
 2CA           HC9    H    H         0.000     -2.648    3.335    2.749
 2CA           C10    C    CH2       0.000     -1.043    2.071    3.454
 2CA           H101   H    H         0.000     -0.297    2.434    2.745
 2CA           H102   H    H         0.000     -0.873    1.010    3.649
 2CA           C11    C    CH1       0.000     -0.930    2.856    4.762
 2CA           H11    H    H         0.000     -1.739    2.552    5.442
 2CA           C13    C    CH3       0.000     -1.045    4.354    4.471
 2CA           H133   H    H         0.000     -1.982    4.556    4.019
 2CA           H132   H    H         0.000     -0.967    4.898    5.376
 2CA           H131   H    H         0.000     -0.267    4.648    3.814
 2CA           C12    C    CH3       0.000      0.422    2.566    5.416
 2CA           H123   H    H         0.000      0.503    1.529    5.619
 2CA           H122   H    H         0.000      1.202    2.858    4.761
 2CA           H121   H    H         0.000      0.502    3.109    6.322
 2CA           N3     N    NH1       0.000     -3.436    1.666    3.760
 2CA           HN3    H    H         0.000     -3.759    0.722    3.600
 2CA           C14    C    C         0.000     -3.919    2.377    4.799
 2CA           O5     O    O         0.000     -3.528    3.513    4.992
 2CA           C15    C    CR5       0.000     -4.915    1.779    5.697
 2CA           C16    C    CR15      0.000     -5.466    2.396    6.775
 2CA           H16    H    H         0.000     -5.256    3.398    7.128
 2CA           C22    C    CR56      0.000     -6.398    1.434    7.361
 2CA           C17    C    CR16      0.000     -7.259    1.457    8.461
 2CA           H17    H    H         0.000     -7.326    2.343    9.080
 2CA           C21    C    CR56      0.000     -6.312    0.281    6.557
 2CA           O6     O    O2        0.000     -5.418    0.533    5.580
 2CA           C20    C    CR16      0.000     -7.091   -0.825    6.873
 2CA           H20    H    H         0.000     -7.036   -1.720    6.265
 2CA           C19    C    CR16      0.000     -7.934   -0.781    7.963
 2CA           H19    H    H         0.000     -8.540   -1.645    8.206
 2CA           C18    C    CR16      0.000     -8.015    0.357    8.752
 2CA           H18    H    H         0.000     -8.682    0.374    9.605
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
 2CA      O08    n/a    C07    START
 2CA      C07    O08    C01    .
 2CA      C06    C07    N05    .
 2CA      H061   C06    .      .
 2CA      H062   C06    .      .
 2CA      N05    C06    S1     .
 2CA      C04    N05    C03    .
 2CA      H041   C04    .      .
 2CA      H042   C04    .      .
 2CA      C03    C04    C02    .
 2CA      H031   C03    .      .
 2CA      H032   C03    .      .
 2CA      C02    C03    H021   .
 2CA      H022   C02    .      .
 2CA      H021   C02    .      .
 2CA      S1     N05    O1     .
 2CA      O2     S1     .      .
 2CA      C23    S1     C24    .
 2CA      C24    C23    C25    .
 2CA      H24    C24    .      .
 2CA      C25    C24    C26    .
 2CA      H25    C25    .      .
 2CA      C26    C25    C27    .
 2CA      H26    C26    .      .
 2CA      C27    C26    N4     .
 2CA      H27    C27    .      .
 2CA      N4     C27    .      .
 2CA      O1     S1     .      .
 2CA      C01    C07    N2     .
 2CA      H01    C01    .      .
 2CA      N2     C01    C8     .
 2CA      HN2    N2     .      .
 2CA      C8     N2     C9     .
 2CA      O4     C8     .      .
 2CA      C9     C8     N3     .
 2CA      HC9    C9     .      .
 2CA      C10    C9     C11    .
 2CA      H101   C10    .      .
 2CA      H102   C10    .      .
 2CA      C11    C10    C12    .
 2CA      H11    C11    .      .
 2CA      C13    C11    H131   .
 2CA      H133   C13    .      .
 2CA      H132   C13    .      .
 2CA      H131   C13    .      .
 2CA      C12    C11    H121   .
 2CA      H123   C12    .      .
 2CA      H122   C12    .      .
 2CA      H121   C12    .      .
 2CA      N3     C9     C14    .
 2CA      HN3    N3     .      .
 2CA      C14    N3     C15    .
 2CA      O5     C14    .      .
 2CA      C15    C14    C16    .
 2CA      C16    C15    C22    .
 2CA      H16    C16    .      .
 2CA      C22    C16    C21    .
 2CA      C17    C22    H17    .
 2CA      H17    C17    .      .
 2CA      C21    C22    C20    .
 2CA      O6     C21    .      .
 2CA      C20    C21    C19    .
 2CA      H20    C20    .      .
 2CA      C19    C20    C18    .
 2CA      H19    C19    .      .
 2CA      C18    C19    H18    .
 2CA      H18    C18    .      END
 2CA      O6     C15    .    ADD
 2CA      N4     C23    .    ADD
 2CA      C17    C18    .    ADD
 2CA      C01    C02    .    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
 2CA      O1     S1        double      1.436    0.020
 2CA      O2     S1        double      1.436    0.020
 2CA      C23    S1        single      1.595    0.020
 2CA      S1     N05       single      1.520    0.020
 2CA      O4     C8        double      1.220    0.020
 2CA      O5     C14       double      1.220    0.020
 2CA      O6     C15       single      1.370    0.020
 2CA      O6     C21       single      1.329    0.020
 2CA      C8     N2        single      1.330    0.020
 2CA      N2     C01       single      1.450    0.020
 2CA      HN2    N2        single      1.010    0.020
 2CA      N3     C9        single      1.450    0.020
 2CA      C14    N3        single      1.330    0.020
 2CA      HN3    N3        single      1.010    0.020
 2CA      N4     C23       double      1.350    0.020
 2CA      N4     C27       single      1.337    0.020
 2CA      C9     C8        single      1.500    0.020
 2CA      C10    C9        single      1.524    0.020
 2CA      HC9    C9        single      1.099    0.020
 2CA      C11    C10       single      1.524    0.020
 2CA      H101   C10       single      1.092    0.020
 2CA      H102   C10       single      1.092    0.020
 2CA      C12    C11       single      1.524    0.020
 2CA      C13    C11       single      1.524    0.020
 2CA      H11    C11       single      1.099    0.020
 2CA      H121   C12       single      1.059    0.020
 2CA      H122   C12       single      1.059    0.020
 2CA      H123   C12       single      1.059    0.020
 2CA      H131   C13       single      1.059    0.020
 2CA      H132   C13       single      1.059    0.020
 2CA      H133   C13       single      1.059    0.020
 2CA      C15    C14       single      1.490    0.020
 2CA      C16    C15       double      1.387    0.020
 2CA      C22    C16       single      1.440    0.020
 2CA      H16    C16       single      1.083    0.020
 2CA      C17    C18       double      1.390    0.020
 2CA      C17    C22       single      1.390    0.020
 2CA      H17    C17       single      1.083    0.020
 2CA      C18    C19       single      1.390    0.020
 2CA      H18    C18       single      1.083    0.020
 2CA      C19    C20       double      1.390    0.020
 2CA      H19    C19       single      1.083    0.020
 2CA      C20    C21       single      1.390    0.020
 2CA      H20    C20       single      1.083    0.020
 2CA      C21    C22       double      1.490    0.020
 2CA      C24    C23       single      1.390    0.020
 2CA      C25    C24       double      1.390    0.020
 2CA      H24    C24       single      1.083    0.020
 2CA      C26    C25       single      1.390    0.020
 2CA      H25    C25       single      1.083    0.020
 2CA      C27    C26       double      1.390    0.020
 2CA      H26    C26       single      1.083    0.020
 2CA      H27    C27       single      1.083    0.020
 2CA      C01    C02       single      1.524    0.020
 2CA      C01    C07       single      1.500    0.020
 2CA      H01    C01       single      1.099    0.020
 2CA      C02    C03       single      1.524    0.020
 2CA      H021   C02       single      1.092    0.020
 2CA      H022   C02       single      1.092    0.020
 2CA      C03    C04       single      1.524    0.020
 2CA      H031   C03       single      1.092    0.020
 2CA      H032   C03       single      1.092    0.020
 2CA      C04    N05       single      1.455    0.020
 2CA      H041   C04       single      1.092    0.020
 2CA      H042   C04       single      1.092    0.020
 2CA      N05    C06       single      1.455    0.020
 2CA      C06    C07       single      1.510    0.020
 2CA      H061   C06       single      1.092    0.020
 2CA      H062   C06       single      1.092    0.020
 2CA      C07    O08       double      1.220    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
 2CA      O08    C07    C06     120.500    3.000
 2CA      O08    C07    C01     120.500    3.000
 2CA      C06    C07    C01     120.000    3.000
 2CA      C07    C06    H061    109.470    3.000
 2CA      C07    C06    H062    109.470    3.000
 2CA      C07    C06    N05     109.500    3.000
 2CA      H061   C06    H062    107.900    3.000
 2CA      H061   C06    N05     109.470    3.000
 2CA      H062   C06    N05     109.470    3.000
 2CA      C06    N05    C04     120.000    3.000
 2CA      C06    N05    S1      120.000    3.000
 2CA      C04    N05    S1      120.000    3.000
 2CA      N05    C04    H041    109.470    3.000
 2CA      N05    C04    H042    109.470    3.000
 2CA      N05    C04    C03     105.000    3.000
 2CA      H041   C04    H042    107.900    3.000
 2CA      H041   C04    C03     109.470    3.000
 2CA      H042   C04    C03     109.470    3.000
 2CA      C04    C03    H031    109.470    3.000
 2CA      C04    C03    H032    109.470    3.000
 2CA      C04    C03    C02     111.000    3.000
 2CA      H031   C03    H032    107.900    3.000
 2CA      H031   C03    C02     109.470    3.000
 2CA      H032   C03    C02     109.470    3.000
 2CA      C03    C02    H022    109.470    3.000
 2CA      C03    C02    H021    109.470    3.000
 2CA      C03    C02    C01     111.000    3.000
 2CA      H022   C02    H021    107.900    3.000
 2CA      H022   C02    C01     109.470    3.000
 2CA      H021   C02    C01     109.470    3.000
 2CA      N05    S1     C23     109.500    3.000
 2CA      N05    S1     O2      109.500    3.000
 2CA      N05    S1     O1      109.500    3.000
 2CA      C23    S1     O2      109.500    3.000
 2CA      C23    S1     O1      109.500    3.000
 2CA      O2     S1     O1      109.500    3.000
 2CA      S1     C23    C24     120.000    3.000
 2CA      S1     C23    N4      120.000    3.000
 2CA      C24    C23    N4      120.000    3.000
 2CA      C23    C24    H24     120.000    3.000
 2CA      C23    C24    C25     120.000    3.000
 2CA      H24    C24    C25     120.000    3.000
 2CA      C24    C25    H25     120.000    3.000
 2CA      C24    C25    C26     120.000    3.000
 2CA      H25    C25    C26     120.000    3.000
 2CA      C25    C26    H26     120.000    3.000
 2CA      C25    C26    C27     120.000    3.000
 2CA      H26    C26    C27     120.000    3.000
 2CA      C26    C27    H27     120.000    3.000
 2CA      C26    C27    N4      120.000    3.000
 2CA      H27    C27    N4      120.000    3.000
 2CA      C27    N4     C23     120.000    3.000
 2CA      C07    C01    H01     108.810    3.000
 2CA      C07    C01    N2      111.600    3.000
 2CA      C07    C01    C02     109.470    3.000
 2CA      H01    C01    N2      108.550    3.000
 2CA      H01    C01    C02     108.340    3.000
 2CA      N2     C01    C02     110.000    3.000
 2CA      C01    N2     HN2     118.500    3.000
 2CA      C01    N2     C8      121.500    3.000
 2CA      HN2    N2     C8      120.000    3.000
 2CA      N2     C8     O4      123.000    3.000
 2CA      N2     C8     C9      116.500    3.000
 2CA      O4     C8     C9      120.500    3.000
 2CA      C8     C9     HC9     108.810    3.000
 2CA      C8     C9     C10     109.470    3.000
 2CA      C8     C9     N3      111.600    3.000
 2CA      HC9    C9     C10     108.340    3.000
 2CA      HC9    C9     N3      108.550    3.000
 2CA      C10    C9     N3      110.000    3.000
 2CA      C9     C10    H101    109.470    3.000
 2CA      C9     C10    H102    109.470    3.000
 2CA      C9     C10    C11     111.000    3.000
 2CA      H101   C10    H102    107.900    3.000
 2CA      H101   C10    C11     109.470    3.000
 2CA      H102   C10    C11     109.470    3.000
 2CA      C10    C11    H11     108.340    3.000
 2CA      C10    C11    C13     111.000    3.000
 2CA      C10    C11    C12     111.000    3.000
 2CA      H11    C11    C13     108.340    3.000
 2CA      H11    C11    C12     108.340    3.000
 2CA      C13    C11    C12     111.000    3.000
 2CA      C11    C13    H133    109.470    3.000
 2CA      C11    C13    H132    109.470    3.000
 2CA      C11    C13    H131    109.470    3.000
 2CA      H133   C13    H132    109.470    3.000
 2CA      H133   C13    H131    109.470    3.000
 2CA      H132   C13    H131    109.470    3.000
 2CA      C11    C12    H123    109.470    3.000
 2CA      C11    C12    H122    109.470    3.000
 2CA      C11    C12    H121    109.470    3.000
 2CA      H123   C12    H122    109.470    3.000
 2CA      H123   C12    H121    109.470    3.000
 2CA      H122   C12    H121    109.470    3.000
 2CA      C9     N3     HN3     118.500    3.000
 2CA      C9     N3     C14     121.500    3.000
 2CA      HN3    N3     C14     120.000    3.000
 2CA      N3     C14    O5      123.000    3.000
 2CA      N3     C14    C15     120.000    3.000
 2CA      O5     C14    C15     120.500    3.000
 2CA      C14    C15    C16     126.000    3.000
 2CA      C14    C15    O6      108.000    3.000
 2CA      C16    C15    O6      108.000    3.000
 2CA      C15    C16    H16     126.000    3.000
 2CA      C15    C16    C22     108.000    3.000
 2CA      H16    C16    C22     108.000    3.000
 2CA      C16    C22    C17     126.000    3.000
 2CA      C16    C22    C21     120.000    3.000
 2CA      C17    C22    C21     120.000    3.000
 2CA      C22    C17    H17     120.000    3.000
 2CA      C22    C17    C18     120.000    3.000
 2CA      H17    C17    C18     120.000    3.000
 2CA      C22    C21    O6      120.000    3.000
 2CA      C22    C21    C20     120.000    3.000
 2CA      O6     C21    C20     120.000    3.000
 2CA      C21    O6     C15     120.000    3.000
 2CA      C21    C20    H20     120.000    3.000
 2CA      C21    C20    C19     120.000    3.000
 2CA      H20    C20    C19     120.000    3.000
 2CA      C20    C19    H19     120.000    3.000
 2CA      C20    C19    C18     120.000    3.000
 2CA      H19    C19    C18     120.000    3.000
 2CA      C19    C18    H18     120.000    3.000
 2CA      C19    C18    C17     120.000    3.000
 2CA      H18    C18    C17     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
 2CA      var_1    O08    C07    C06    N05     -139.677   20.000   3
 2CA      var_2    C07    C06    N05    S1      -140.011   20.000   1
 2CA      var_3    C06    N05    C04    C03      -89.317   20.000   1
 2CA      var_4    N05    C04    C03    C02       78.252   20.000   3
 2CA      var_5    C04    C03    C02    C01      -63.877   20.000   3
 2CA      var_6    C06    N05    S1     O1       157.311   20.000   1
 2CA      var_7    N05    S1     C23    C24       89.996   20.000   1
 2CA      CONST_1  S1     C23    C24    C25      180.000    0.000   0
 2CA      CONST_2  C23    C24    C25    C26        0.000    0.000   0
 2CA      CONST_3  C24    C25    C26    C27        0.000    0.000   0
 2CA      CONST_4  C25    C26    C27    N4         0.000    0.000   0
 2CA      CONST_5  C26    C27    N4     C23        0.000    0.000   0
 2CA      CONST_6  C27    N4     C23    S1       180.000    0.000   0
 2CA      var_8    O08    C07    C01    N2       -26.773   20.000   3
 2CA      var_9    C07    C01    C02    C03       74.229   20.000   3
 2CA      var_10   C07    C01    N2     C8       -84.527   20.000   3
 2CA      CONST_7  C01    N2     C8     C9       180.000    0.000   0
 2CA      var_11   N2     C8     C9     N3      -179.977   20.000   3
 2CA      var_12   C8     C9     C10    C11      174.995   20.000   3
 2CA      var_13   C9     C10    C11    C12      174.972   20.000   3
 2CA      var_14   C10    C11    C13    H131     -59.963   20.000   3
 2CA      var_15   C10    C11    C12    H121    -179.992   20.000   3
 2CA      var_16   C8     C9     N3     C14     -154.980   20.000   3
 2CA      CONST_8  C9     N3     C14    C15      180.000    0.000   0
 2CA      var_17   N3     C14    C15    C16      179.692   20.000   1
 2CA      CONST_9  C14    C15    C16    C22      180.000    0.000   0
 2CA      CONST_10 C15    C16    C22    C21        0.000    0.000   0
 2CA      CONST_11 C16    C22    C17    C18      180.000    0.000   0
 2CA      CONST_12 C22    C17    C18    C19        0.000    0.000   0
 2CA      CONST_13 C16    C22    C21    C20      180.000    0.000   0
 2CA      CONST_14 C22    C21    O6     C15        0.000    0.000   0
 2CA      CONST_15 C21    O6     C15    C14      180.000    0.000   0
 2CA      CONST_16 C22    C21    C20    C19        0.000    0.000   0
 2CA      CONST_17 C21    C20    C19    C18        0.000    0.000   0
 2CA      CONST_18 C20    C19    C18    C17        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
 2CA      chir_01  S1     O1     O2     C23       negativ
 2CA      chir_02  C9     N3     C8     C10       positiv
 2CA      chir_03  C11    C10    C12    C13       negativ
 2CA      chir_04  C01    N2     C02    C07       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
 2CA      plan-1    N2        0.020
 2CA      plan-1    C8        0.020
 2CA      plan-1    C01       0.020
 2CA      plan-1    HN2       0.020
 2CA      plan-2    N3        0.020
 2CA      plan-2    C9        0.020
 2CA      plan-2    C14       0.020
 2CA      plan-2    HN3       0.020
 2CA      plan-3    N4        0.020
 2CA      plan-3    C23       0.020
 2CA      plan-3    C27       0.020
 2CA      plan-3    C24       0.020
 2CA      plan-3    C25       0.020
 2CA      plan-3    C26       0.020
 2CA      plan-3    S1        0.020
 2CA      plan-3    H24       0.020
 2CA      plan-3    H25       0.020
 2CA      plan-3    H26       0.020
 2CA      plan-3    H27       0.020
 2CA      plan-4    C8        0.020
 2CA      plan-4    O4        0.020
 2CA      plan-4    N2        0.020
 2CA      plan-4    C9        0.020
 2CA      plan-4    HN2       0.020
 2CA      plan-5    C14       0.020
 2CA      plan-5    O5        0.020
 2CA      plan-5    N3        0.020
 2CA      plan-5    C15       0.020
 2CA      plan-5    HN3       0.020
 2CA      plan-6    C15       0.020
 2CA      plan-6    O6        0.020
 2CA      plan-6    C14       0.020
 2CA      plan-6    C16       0.020
 2CA      plan-6    C22       0.020
 2CA      plan-6    H16       0.020
 2CA      plan-6    C17       0.020
 2CA      plan-6    C21       0.020
 2CA      plan-6    C18       0.020
 2CA      plan-6    C19       0.020
 2CA      plan-6    C20       0.020
 2CA      plan-6    H17       0.020
 2CA      plan-6    H18       0.020
 2CA      plan-6    H19       0.020
 2CA      plan-6    H20       0.020
 2CA      plan-7    N05       0.020
 2CA      plan-7    S1        0.020
 2CA      plan-7    C04       0.020
 2CA      plan-7    C06       0.020
 2CA      plan-8    C07       0.020
 2CA      plan-8    C01       0.020
 2CA      plan-8    C06       0.020
 2CA      plan-8    O08       0.020
# ------------------------------------------------------