#
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
846      846 '[4R--(1ALPHA,5ALPHA,7BETA)]-3-[(CYCL' non-polymer        79  43 .
#
data_comp_846
#
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
 846           O26    O    O         0.000      0.000    0.000    0.000
 846           C26    C    C         0.000      0.829    0.897    0.004
 846           N26    N    NH1       0.000      2.131    0.661   -0.036
 846           HN6    H    H         0.000      2.811    1.407   -0.060
 846           C27    C    CR5       0.000      2.492   -0.639   -0.043
 846           N27    N    NRD5      0.000      1.459   -1.529   -0.023
 846           C28    C    CR15      0.000      1.948   -2.788   -0.029
 846           H28    H    H         0.000      1.334   -3.680   -0.017
 846           C29    C    CR15      0.000      3.352   -2.798   -0.054
 846           H29    H    H         0.000      3.919   -3.720   -0.062
 846           S29    S    S2        0.000      4.132   -1.230   -0.070
 846           C22    C    CR6       0.000      0.474    2.324    0.013
 846           C23    C    CR16      0.000      1.444    3.293   -0.030
 846           H23    H    H         0.000      2.489    3.009   -0.064
 846           C24    C    CR16      0.000      1.098    4.624   -0.031
 846           H24    H    H         0.000      1.876    5.377   -0.056
 846           C25    C    CR16      0.000     -0.219    5.012    0.000
 846           H25    H    H         0.000     -0.475    6.064   -0.012
 846           C21    C    CR16      0.000     -0.843    2.717    0.065
 846           H21    H    H         0.000     -1.615    1.960    0.123
 846           C20    C    CR6       0.000     -1.215    4.060    0.046
 846           C2     C    CH2       0.000     -2.656    4.495    0.046
 846           H2_1   H    H         0.000     -2.749    5.418    0.622
 846           H2_2   H    H         0.000     -3.263    3.715    0.511
 846           N2     N    N         0.000     -3.121    4.724   -1.327
 846           C3     C    CH1       0.000     -3.711    3.546   -1.901
 846           H3     H    H         0.000     -4.574    3.871   -2.499
 846           C31    C    CH2       0.000     -4.243    2.692   -0.775
 846           H311   H    H         0.000     -4.850    3.321   -0.120
 846           H312   H    H         0.000     -3.397    2.293   -0.212
 846           C32    C    CR6       0.000     -5.073    1.566   -1.295
 846           C33    C    CR16      0.000     -4.488    0.327   -1.541
 846           H33    H    H         0.000     -3.433    0.178   -1.351
 846           C34    C    CR16      0.000     -5.261   -0.714   -2.031
 846           H34    H    H         0.000     -4.801   -1.671   -2.246
 846           C35    C    CR16      0.000     -6.613   -0.537   -2.244
 846           H35    H    H         0.000     -7.216   -1.354   -2.619
 846           C36    C    CR16      0.000     -7.192    0.690   -1.977
 846           H36    H    H         0.000     -8.252    0.830   -2.150
 846           C37    C    CR16      0.000     -6.434    1.741   -1.490
 846           H37    H    H         0.000     -6.900    2.692   -1.263
 846           C4     C    CH1       0.000     -2.713    2.922   -2.855
 846           H4     H    H         0.000     -3.207    2.149   -3.461
 846           O4     O    OH1       0.000     -1.631    2.354   -2.135
 846           HO4    H    H         0.000     -1.021    1.934   -2.756
 846           C5     C    CH1       0.000     -2.078    3.952   -3.754
 846           H5     H    H         0.000     -1.233    4.418   -3.228
 846           O5     O    OH1       0.000     -1.597    3.313   -4.950
 846           HO5    H    H         0.000     -0.955    2.628   -4.716
 846           C6     C    CH1       0.000     -3.075    5.032   -4.157
 846           H6     H    H         0.000     -2.857    5.367   -5.180
 846           N7     N    N         0.000     -2.897    6.130   -3.245
 846           C7     C    CH2       0.000     -2.637    7.400   -3.926
 846           H7_1   H    H         0.000     -2.974    8.246   -3.323
 846           H7_2   H    H         0.000     -3.128    7.431   -4.901
 846           C70    C    CH1       0.000     -1.131    7.478   -4.113
 846           H70    H    H         0.000     -0.619    6.506   -4.083
 846           C72    C    CH2       0.000     -0.518    8.535   -3.227
 846           H721   H    H         0.000      0.457    8.460   -2.741
 846           H722   H    H         0.000     -1.024    9.441   -2.887
 846           C71    C    CH2       0.000     -0.328    8.593   -4.761
 846           H712   H    H         0.000      0.516    8.166   -5.307
 846           H711   H    H         0.000     -0.965    9.147   -5.454
 846           C1     C    C         0.000     -2.952    5.918   -1.924
 846           O1     O    O         0.000     -2.807    6.898   -1.206
 846           C61    C    CH2       0.000     -4.531    4.571   -4.071
 846           H611   H    H         0.000     -5.075    5.233   -3.394
 846           H612   H    H         0.000     -4.559    3.551   -3.680
 846           C62    C    CR6       0.000     -5.166    4.606   -5.419
 846           C63    C    CR16      0.000     -5.098    3.511   -6.281
 846           H63    H    H         0.000     -4.576    2.609   -5.984
 846           C64    C    CR16      0.000     -5.710    3.595   -7.525
 846           H64    H    H         0.000     -5.641    2.762   -8.214
 846           C65    C    CR16      0.000     -6.406    4.732   -7.893
 846           H65    H    H         0.000     -6.882    4.788   -8.864
 846           C66    C    CR16      0.000     -6.491    5.798   -7.015
 846           H66    H    H         0.000     -7.031    6.691   -7.304
 846           C67    C    CR16      0.000     -5.892    5.730   -5.769
 846           H67    H    H         0.000     -5.990    6.554   -5.073
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
 846      O26    n/a    C26    START
 846      C26    O26    C22    .
 846      N26    C26    C27    .
 846      HN6    N26    .      .
 846      C27    N26    N27    .
 846      N27    C27    C28    .
 846      C28    N27    C29    .
 846      H28    C28    .      .
 846      C29    C28    S29    .
 846      H29    C29    .      .
 846      S29    C29    .      .
 846      C22    C26    C21    .
 846      C23    C22    C24    .
 846      H23    C23    .      .
 846      C24    C23    C25    .
 846      H24    C24    .      .
 846      C25    C24    H25    .
 846      H25    C25    .      .
 846      C21    C22    C20    .
 846      H21    C21    .      .
 846      C20    C21    C2     .
 846      C2     C20    N2     .
 846      H2_1   C2     .      .
 846      H2_2   C2     .      .
 846      N2     C2     C3     .
 846      C3     N2     C4     .
 846      H3     C3     .      .
 846      C31    C3     C32    .
 846      H311   C31    .      .
 846      H312   C31    .      .
 846      C32    C31    C33    .
 846      C33    C32    C34    .
 846      H33    C33    .      .
 846      C34    C33    C35    .
 846      H34    C34    .      .
 846      C35    C34    C36    .
 846      H35    C35    .      .
 846      C36    C35    C37    .
 846      H36    C36    .      .
 846      C37    C36    H37    .
 846      H37    C37    .      .
 846      C4     C3     C5     .
 846      H4     C4     .      .
 846      O4     C4     HO4    .
 846      HO4    O4     .      .
 846      C5     C4     C6     .
 846      H5     C5     .      .
 846      O5     C5     HO5    .
 846      HO5    O5     .      .
 846      C6     C5     C61    .
 846      H6     C6     .      .
 846      N7     C6     C1     .
 846      C7     N7     C70    .
 846      H7_1   C7     .      .
 846      H7_2   C7     .      .
 846      C70    C7     C72    .
 846      H70    C70    .      .
 846      C72    C70    C71    .
 846      H721   C72    .      .
 846      H722   C72    .      .
 846      C71    C72    H711   .
 846      H712   C71    .      .
 846      H711   C71    .      .
 846      C1     N7     O1     .
 846      O1     C1     .      .
 846      C61    C6     C62    .
 846      H611   C61    .      .
 846      H612   C61    .      .
 846      C62    C61    C63    .
 846      C63    C62    C64    .
 846      H63    C63    .      .
 846      C64    C63    C65    .
 846      H64    C64    .      .
 846      C65    C64    C66    .
 846      H65    C65    .      .
 846      C66    C65    C67    .
 846      H66    C66    .      .
 846      C67    C66    H67    .
 846      H67    C67    .      END
 846      C1     N2     .    ADD
 846      C20    C25    .    ADD
 846      C27    S29    .    ADD
 846      C32    C37    .    ADD
 846      C62    C67    .    ADD
 846      C70    C71    .    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
 846      C1     N2        single      1.330    0.020
 846      C1     N7        single      1.330    0.020
 846      O1     C1        double      1.220    0.020
 846      C2     C20       single      1.511    0.020
 846      N2     C2        single      1.455    0.020
 846      H2_1   C2        single      1.092    0.020
 846      H2_2   C2        single      1.092    0.020
 846      C4     C3        single      1.524    0.020
 846      C31    C3        single      1.524    0.020
 846      C3     N2        single      1.455    0.020
 846      H3     C3        single      1.099    0.020
 846      C5     C4        single      1.524    0.020
 846      O4     C4        single      1.432    0.020
 846      H4     C4        single      1.099    0.020
 846      C6     C5        single      1.524    0.020
 846      O5     C5        single      1.432    0.020
 846      H5     C5        single      1.099    0.020
 846      C61    C6        single      1.524    0.020
 846      N7     C6        single      1.455    0.020
 846      H6     C6        single      1.099    0.020
 846      C70    C7        single      1.524    0.020
 846      C7     N7        single      1.455    0.020
 846      H7_1   C7        single      1.092    0.020
 846      H7_2   C7        single      1.092    0.020
 846      C20    C21       double      1.390    0.020
 846      C20    C25       single      1.390    0.020
 846      C21    C22       single      1.390    0.020
 846      H21    C21       single      1.083    0.020
 846      C23    C22       double      1.390    0.020
 846      C22    C26       single      1.500    0.020
 846      C24    C23       single      1.390    0.020
 846      H23    C23       single      1.083    0.020
 846      C25    C24       double      1.390    0.020
 846      H24    C24       single      1.083    0.020
 846      H25    C25       single      1.083    0.020
 846      N26    C26       single      1.330    0.020
 846      C26    O26       double      1.220    0.020
 846      C27    N26       single      1.350    0.020
 846      N27    C27       double      1.350    0.020
 846      C27    S29       single      1.745    0.020
 846      C29    C28       double      1.380    0.020
 846      C28    N27       single      1.350    0.020
 846      H28    C28       single      1.083    0.020
 846      S29    C29       single      1.745    0.020
 846      H29    C29       single      1.083    0.020
 846      C32    C31       single      1.511    0.020
 846      H311   C31       single      1.092    0.020
 846      H312   C31       single      1.092    0.020
 846      C33    C32       double      1.390    0.020
 846      C32    C37       single      1.390    0.020
 846      C34    C33       single      1.390    0.020
 846      H33    C33       single      1.083    0.020
 846      C35    C34       double      1.390    0.020
 846      H34    C34       single      1.083    0.020
 846      C36    C35       single      1.390    0.020
 846      H35    C35       single      1.083    0.020
 846      C37    C36       double      1.390    0.020
 846      H36    C36       single      1.083    0.020
 846      H37    C37       single      1.083    0.020
 846      C62    C61       single      1.511    0.020
 846      H611   C61       single      1.092    0.020
 846      H612   C61       single      1.092    0.020
 846      C63    C62       double      1.390    0.020
 846      C62    C67       single      1.390    0.020
 846      C64    C63       single      1.390    0.020
 846      H63    C63       single      1.083    0.020
 846      C65    C64       double      1.390    0.020
 846      H64    C64       single      1.083    0.020
 846      C66    C65       single      1.390    0.020
 846      H65    C65       single      1.083    0.020
 846      C67    C66       double      1.390    0.020
 846      H66    C66       single      1.083    0.020
 846      H67    C67       single      1.083    0.020
 846      C70    C71       single      1.524    0.020
 846      C72    C70       single      1.524    0.020
 846      H70    C70       single      1.099    0.020
 846      C71    C72       single      1.524    0.020
 846      H711   C71       single      1.092    0.020
 846      H712   C71       single      1.092    0.020
 846      H721   C72       single      1.092    0.020
 846      H722   C72       single      1.092    0.020
 846      HN6    N26       single      1.010    0.020
 846      HO4    O4        single      0.967    0.020
 846      HO5    O5        single      0.967    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
 846      O26    C26    N26     123.000    3.000
 846      O26    C26    C22     120.500    3.000
 846      N26    C26    C22     120.000    3.000
 846      C26    N26    HN6     120.000    3.000
 846      C26    N26    C27     120.000    3.000
 846      HN6    N26    C27     120.000    3.000
 846      N26    C27    N27     108.000    3.000
 846      N26    C27    S29     108.000    3.000
 846      N27    C27    S29     108.000    3.000
 846      C27    N27    C28     108.000    3.000
 846      N27    C28    H28     126.000    3.000
 846      N27    C28    C29     108.000    3.000
 846      H28    C28    C29     126.000    3.000
 846      C28    C29    H29     126.000    3.000
 846      C28    C29    S29     108.000    3.000
 846      H29    C29    S29     108.000    3.000
 846      C29    S29    C27      97.478    3.000
 846      C26    C22    C23     120.000    3.000
 846      C26    C22    C21     120.000    3.000
 846      C23    C22    C21     120.000    3.000
 846      C22    C23    H23     120.000    3.000
 846      C22    C23    C24     120.000    3.000
 846      H23    C23    C24     120.000    3.000
 846      C23    C24    H24     120.000    3.000
 846      C23    C24    C25     120.000    3.000
 846      H24    C24    C25     120.000    3.000
 846      C24    C25    H25     120.000    3.000
 846      C24    C25    C20     120.000    3.000
 846      H25    C25    C20     120.000    3.000
 846      C22    C21    H21     120.000    3.000
 846      C22    C21    C20     120.000    3.000
 846      H21    C21    C20     120.000    3.000
 846      C21    C20    C2      120.000    3.000
 846      C21    C20    C25     120.000    3.000
 846      C2     C20    C25     120.000    3.000
 846      C20    C2     H2_1    109.470    3.000
 846      C20    C2     H2_2    109.470    3.000
 846      C20    C2     N2      109.470    3.000
 846      H2_1   C2     H2_2    107.900    3.000
 846      H2_1   C2     N2      109.470    3.000
 846      H2_2   C2     N2      109.470    3.000
 846      C2     N2     C3      112.000    3.000
 846      C2     N2     C1      127.000    3.000
 846      C3     N2     C1      121.000    3.000
 846      N2     C3     H3      109.470    3.000
 846      N2     C3     C31     105.000    3.000
 846      N2     C3     C4      105.000    3.000
 846      H3     C3     C31     108.340    3.000
 846      H3     C3     C4      108.340    3.000
 846      C31    C3     C4      111.000    3.000
 846      C3     C31    H311    109.470    3.000
 846      C3     C31    H312    109.470    3.000
 846      C3     C31    C32     109.470    3.000
 846      H311   C31    H312    107.900    3.000
 846      H311   C31    C32     109.470    3.000
 846      H312   C31    C32     109.470    3.000
 846      C31    C32    C33     120.000    3.000
 846      C31    C32    C37     120.000    3.000
 846      C33    C32    C37     120.000    3.000
 846      C32    C33    H33     120.000    3.000
 846      C32    C33    C34     120.000    3.000
 846      H33    C33    C34     120.000    3.000
 846      C33    C34    H34     120.000    3.000
 846      C33    C34    C35     120.000    3.000
 846      H34    C34    C35     120.000    3.000
 846      C34    C35    H35     120.000    3.000
 846      C34    C35    C36     120.000    3.000
 846      H35    C35    C36     120.000    3.000
 846      C35    C36    H36     120.000    3.000
 846      C35    C36    C37     120.000    3.000
 846      H36    C36    C37     120.000    3.000
 846      C36    C37    H37     120.000    3.000
 846      C36    C37    C32     120.000    3.000
 846      H37    C37    C32     120.000    3.000
 846      C3     C4     H4      108.340    3.000
 846      C3     C4     O4      109.470    3.000
 846      C3     C4     C5      111.000    3.000
 846      H4     C4     O4      109.470    3.000
 846      H4     C4     C5      108.340    3.000
 846      O4     C4     C5      109.470    3.000
 846      C4     O4     HO4     109.470    3.000
 846      C4     C5     H5      108.340    3.000
 846      C4     C5     O5      109.470    3.000
 846      C4     C5     C6      111.000    3.000
 846      H5     C5     O5      109.470    3.000
 846      H5     C5     C6      108.340    3.000
 846      O5     C5     C6      109.470    3.000
 846      C5     O5     HO5     109.470    3.000
 846      C5     C6     H6      108.340    3.000
 846      C5     C6     N7      105.000    3.000
 846      C5     C6     C61     111.000    3.000
 846      H6     C6     N7      109.470    3.000
 846      H6     C6     C61     108.340    3.000
 846      N7     C6     C61     105.000    3.000
 846      C6     N7     C7      112.000    3.000
 846      C6     N7     C1      121.000    3.000
 846      C7     N7     C1      127.000    3.000
 846      N7     C7     H7_1    109.470    3.000
 846      N7     C7     H7_2    109.470    3.000
 846      N7     C7     C70     105.000    3.000
 846      H7_1   C7     H7_2    107.900    3.000
 846      H7_1   C7     C70     109.470    3.000
 846      H7_2   C7     C70     109.470    3.000
 846      C7     C70    H70     108.340    3.000
 846      C7     C70    C72     109.470    3.000
 846      C7     C70    C71     109.470    3.000
 846      H70    C70    C72     108.340    3.000
 846      H70    C70    C71     108.340    3.000
 846      C72    C70    C71      60.000    3.000
 846      C70    C72    H721    109.470    3.000
 846      C70    C72    H722    109.470    3.000
 846      C70    C72    C71      60.000    3.000
 846      H721   C72    H722    107.900    3.000
 846      H721   C72    C71     109.470    3.000
 846      H722   C72    C71     109.470    3.000
 846      C72    C71    H712    109.470    3.000
 846      C72    C71    H711    109.470    3.000
 846      C72    C71    C70      60.000    3.000
 846      H712   C71    H711    107.900    3.000
 846      H712   C71    C70     109.470    3.000
 846      H711   C71    C70     109.470    3.000
 846      N7     C1     O1      123.000    3.000
 846      N7     C1     N2      120.000    3.000
 846      O1     C1     N2      123.000    3.000
 846      C6     C61    H611    109.470    3.000
 846      C6     C61    H612    109.470    3.000
 846      C6     C61    C62     109.470    3.000
 846      H611   C61    H612    107.900    3.000
 846      H611   C61    C62     109.470    3.000
 846      H612   C61    C62     109.470    3.000
 846      C61    C62    C63     120.000    3.000
 846      C61    C62    C67     120.000    3.000
 846      C63    C62    C67     120.000    3.000
 846      C62    C63    H63     120.000    3.000
 846      C62    C63    C64     120.000    3.000
 846      H63    C63    C64     120.000    3.000
 846      C63    C64    H64     120.000    3.000
 846      C63    C64    C65     120.000    3.000
 846      H64    C64    C65     120.000    3.000
 846      C64    C65    H65     120.000    3.000
 846      C64    C65    C66     120.000    3.000
 846      H65    C65    C66     120.000    3.000
 846      C65    C66    H66     120.000    3.000
 846      C65    C66    C67     120.000    3.000
 846      H66    C66    C67     120.000    3.000
 846      C66    C67    H67     120.000    3.000
 846      C66    C67    C62     120.000    3.000
 846      H67    C67    C62     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
 846      CONST_1  O26    C26    N26    C27        0.000    0.000   0
 846      var_1    C26    N26    C27    N27       -0.318   20.000   1
 846      CONST_2  N26    C27    S29    C29      180.000    0.000   0
 846      CONST_3  N26    C27    N27    C28      180.000    0.000   0
 846      CONST_4  C27    N27    C28    C29        0.000    0.000   0
 846      CONST_5  N27    C28    C29    S29        0.000    0.000   0
 846      CONST_6  C28    C29    S29    C27        0.000    0.000   0
 846      var_2    O26    C26    C22    C21        0.258   20.000   1
 846      CONST_7  C26    C22    C23    C24      180.000    0.000   0
 846      CONST_8  C22    C23    C24    C25        0.000    0.000   0
 846      CONST_9  C23    C24    C25    C20        0.000    0.000   0
 846      CONST_10 C26    C22    C21    C20      180.000    0.000   0
 846      CONST_11 C22    C21    C20    C2       180.000    0.000   0
 846      CONST_12 C21    C20    C25    C24        0.000    0.000   0
 846      var_3    C21    C20    C2     N2       -96.930   20.000   2
 846      var_4    C20    C2     N2     C3        95.953   20.000   1
 846      var_5    C2     N2     C3     C4      -101.215   20.000   3
 846      var_6    N2     C3     C31    C32      173.202   20.000   3
 846      var_7    C3     C31    C32    C33       95.250   20.000   2
 846      CONST_13 C31    C32    C37    C36      180.000    0.000   0
 846      CONST_14 C31    C32    C33    C34      180.000    0.000   0
 846      CONST_15 C32    C33    C34    C35        0.000    0.000   0
 846      CONST_16 C33    C34    C35    C36        0.000    0.000   0
 846      CONST_17 C34    C35    C36    C37        0.000    0.000   0
 846      CONST_18 C35    C36    C37    C32        0.000    0.000   0
 846      var_8    N2     C3     C4     C5       -53.548   20.000   3
 846      var_9    C3     C4     O4     HO4      178.025   20.000   1
 846      var_10   C3     C4     C5     C6       -30.945   20.000   3
 846      var_11   C4     C5     O5     HO5      -58.748   20.000   1
 846      var_12   C4     C5     C6     C61      -34.902   20.000   3
 846      var_13   C5     C6     N7     C1       -43.301   20.000   3
 846      var_14   C6     N7     C7     C70      -89.888   20.000   1
 846      var_15   N7     C7     C70    C72     -111.374   20.000   3
 846      var_16   C7     C70    C71    C72      107.487   20.000   3
 846      var_17   C7     C70    C72    C71     -107.493   20.000   3
 846      CONST_19 C6     N7     C1     O1       180.000    0.000   0
 846      CONST_20 N7     C1     N2     C2       180.000    0.000   0
 846      var_18   C5     C6     C61    C62     -120.489   20.000   3
 846      var_19   C6     C61    C62    C63       89.999   20.000   2
 846      CONST_21 C61    C62    C67    C66      180.000    0.000   0
 846      CONST_22 C61    C62    C63    C64      180.000    0.000   0
 846      CONST_23 C62    C63    C64    C65        0.000    0.000   0
 846      CONST_24 C63    C64    C65    C66        0.000    0.000   0
 846      CONST_25 C64    C65    C66    C67        0.000    0.000   0
 846      CONST_26 C65    C66    C67    C62        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
 846      chir_01  C3     C4     C31    N2        negativ
 846      chir_02  C4     C3     C5     O4        negativ
 846      chir_03  C5     C4     C6     O5        positiv
 846      chir_04  C6     C5     C61    N7        negativ
 846      chir_05  C70    C7     C71    C72       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
 846      plan-1    C1        0.020
 846      plan-1    N2        0.020
 846      plan-1    N7        0.020
 846      plan-1    O1        0.020
 846      plan-2    C20       0.020
 846      plan-2    C2        0.020
 846      plan-2    C21       0.020
 846      plan-2    C25       0.020
 846      plan-2    C22       0.020
 846      plan-2    C23       0.020
 846      plan-2    C24       0.020
 846      plan-2    H21       0.020
 846      plan-2    C26       0.020
 846      plan-2    H23       0.020
 846      plan-2    H24       0.020
 846      plan-2    H25       0.020
 846      plan-3    C26       0.020
 846      plan-3    C22       0.020
 846      plan-3    N26       0.020
 846      plan-3    O26       0.020
 846      plan-3    HN6       0.020
 846      plan-4    C27       0.020
 846      plan-4    N26       0.020
 846      plan-4    N27       0.020
 846      plan-4    S29       0.020
 846      plan-4    C28       0.020
 846      plan-4    C29       0.020
 846      plan-4    H28       0.020
 846      plan-4    H29       0.020
 846      plan-4    HN6       0.020
 846      plan-5    C32       0.020
 846      plan-5    C31       0.020
 846      plan-5    C33       0.020
 846      plan-5    C37       0.020
 846      plan-5    C34       0.020
 846      plan-5    C35       0.020
 846      plan-5    C36       0.020
 846      plan-5    H33       0.020
 846      plan-5    H34       0.020
 846      plan-5    H35       0.020
 846      plan-5    H36       0.020
 846      plan-5    H37       0.020
 846      plan-6    C62       0.020
 846      plan-6    C61       0.020
 846      plan-6    C63       0.020
 846      plan-6    C67       0.020
 846      plan-6    C64       0.020
 846      plan-6    C65       0.020
 846      plan-6    C66       0.020
 846      plan-6    H63       0.020
 846      plan-6    H64       0.020
 846      plan-6    H65       0.020
 846      plan-6    H66       0.020
 846      plan-6    H67       0.020
 846      plan-7    N2        0.020
 846      plan-7    C1        0.020
 846      plan-7    C2        0.020
 846      plan-7    C3        0.020
 846      plan-8    N7        0.020
 846      plan-8    C1        0.020
 846      plan-8    C6        0.020
 846      plan-8    C7        0.020
 846      plan-9    N26       0.020
 846      plan-9    C26       0.020
 846      plan-9    C27       0.020
 846      plan-9    HN6       0.020
