File: PB9.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
PB9      PB9 '"methyl 4-{[{(3S)-6-cyano-1-[(1-meth' non-polymer        73  40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PB9
#
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
 PB9           O55    O    O         0.000      0.000    0.000    0.000
 PB9           C53    C    C         0.000     -0.929   -0.207   -0.754
 PB9           O54    O    O2        0.000     -0.879   -1.240   -1.618
 PB9           C56    C    CH3       0.000      0.319   -2.062   -1.592
 PB9           H563   H    H         0.000      0.239   -2.836   -2.313
 PB9           H562   H    H         0.000      1.169   -1.466   -1.814
 PB9           H561   H    H         0.000      0.438   -2.493   -0.630
 PB9           N41    N    N         0.000     -2.012    0.595   -0.727
 PB9           C40    C    CH2       0.000     -2.083    1.724    0.209
 PB9           H401   H    H         0.000     -2.077    2.665   -0.345
 PB9           H402   H    H         0.000     -1.226    1.697    0.886
 PB9           C39    C    CH2       0.000     -3.379    1.614    1.019
 PB9           H392   H    H         0.000     -3.491    2.497    1.651
 PB9           H391   H    H         0.000     -3.343    0.721    1.646
 PB9           C42    C    CH2       0.000     -3.143    0.356   -1.633
 PB9           H421   H    H         0.000     -2.990   -0.578   -2.177
 PB9           H422   H    H         0.000     -3.228    1.180   -2.344
 PB9           C43    C    CH2       0.000     -4.428    0.261   -0.804
 PB9           H431   H    H         0.000     -4.383   -0.621   -0.161
 PB9           H432   H    H         0.000     -5.288    0.179   -1.472
 PB9           C36    C    CH1       0.000     -4.568    1.517    0.059
 PB9           H36    H    H         0.000     -4.590    2.405   -0.588
 PB9           C35    C    CH2       0.000     -5.867    1.441    0.864
 PB9           H351   H    H         0.000     -5.956    2.328    1.495
 PB9           H352   H    H         0.000     -5.853    0.548    1.493
 PB9           N20    N    N         0.000     -7.006    1.376   -0.055
 PB9           S22    S    ST        0.000     -7.387    2.683   -0.998
 PB9           O24    O    OS        0.000     -6.171    3.384   -1.220
 PB9           O25    O    OS        0.000     -8.206    2.194   -2.050
 PB9           C23    C    CR6       0.000     -8.403    3.748   -0.029
 PB9           C30    C    CR16      0.000     -9.779    3.658   -0.132
 PB9           H30    H    H         0.000    -10.233    2.942   -0.807
 PB9           C29    C    CR16      0.000    -10.570    4.495    0.639
 PB9           H29    H    H         0.000    -11.651    4.442    0.585
 PB9           C28    C    CR16      0.000     -9.945    5.403    1.480
 PB9           H28    H    H         0.000    -10.532    6.075    2.095
 PB9           C27    C    CR16      0.000     -8.565    5.439    1.526
 PB9           H27    H    H         0.000     -8.069    6.146    2.180
 PB9           N26    N    NRD6      0.000     -7.843    4.623    0.782
 PB9           C12    C    CH1       0.000     -7.810    0.154   -0.139
 PB9           H12    H    H         0.000     -8.607    0.284   -0.884
 PB9           C13    C    CH2       0.000     -6.918   -1.026   -0.533
 PB9           H131   H    H         0.000     -6.012   -1.015    0.076
 PB9           H132   H    H         0.000     -6.648   -0.939   -1.588
 PB9           C4     C    CR6       0.000     -7.661   -2.319   -0.309
 PB9           C5     C    CR16      0.000     -7.163   -3.464   -0.902
 PB9           H5     H    H         0.000     -6.275   -3.408   -1.518
 PB9           C6     C    CR6       0.000     -7.799   -4.692   -0.710
 PB9           C18    C    CSP       0.000     -7.281   -5.875   -1.327
 PB9           N19    N    NS        0.000     -6.870   -6.815   -1.816
 PB9           C1     C    CR16      0.000     -8.952   -4.756    0.078
 PB9           H1     H    H         0.000     -9.456   -5.702    0.227
 PB9           C11    C    CH2       0.000     -8.425   -0.158    1.231
 PB9           H111   H    H         0.000     -8.954    0.721    1.608
 PB9           H112   H    H         0.000     -7.639   -0.438    1.935
 PB9           N10    N    NT        0.000     -9.368   -1.269    1.081
 PB9           C3     C    CR6       0.000     -8.804   -2.384    0.472
 PB9           C2     C    CR16      0.000     -9.443   -3.614    0.663
 PB9           H2     H    H         0.000    -10.333   -3.667    1.278
 PB9           C60    C    CH2       0.000     -9.975   -1.622    2.370
 PB9           H601   H    H         0.000     -9.272   -2.223    2.950
 PB9           H602   H    H         0.000    -10.887   -2.196    2.196
 PB9           C61    C    CR5       0.000    -10.309   -0.363    3.130
 PB9           N67    N    NR5       0.000    -11.423    0.416    2.970
 PB9           C68    C    CH3       0.000    -12.518    0.183    2.024
 PB9           H683   H    H         0.000    -12.881    1.114    1.676
 PB9           H682   H    H         0.000    -12.159   -0.387    1.209
 PB9           H681   H    H         0.000    -13.294   -0.343    2.512
 PB9           C66    C    CR15      0.000    -11.326    1.437    3.848
 PB9           H66    H    H         0.000    -12.053    2.229    3.978
 PB9           N65    N    NRD5      0.000    -10.210    1.311    4.514
 PB9           C64    C    CR15      0.000     -9.565    0.213    4.093
 PB9           H64    H    H         0.000     -8.613   -0.146    4.463
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
 PB9      O55    n/a    C53    START
 PB9      C53    O55    N41    .
 PB9      O54    C53    C56    .
 PB9      C56    O54    H561   .
 PB9      H563   C56    .      .
 PB9      H562   C56    .      .
 PB9      H561   C56    .      .
 PB9      N41    C53    C42    .
 PB9      C40    N41    C39    .
 PB9      H401   C40    .      .
 PB9      H402   C40    .      .
 PB9      C39    C40    H391   .
 PB9      H392   C39    .      .
 PB9      H391   C39    .      .
 PB9      C42    N41    C43    .
 PB9      H421   C42    .      .
 PB9      H422   C42    .      .
 PB9      C43    C42    C36    .
 PB9      H431   C43    .      .
 PB9      H432   C43    .      .
 PB9      C36    C43    C35    .
 PB9      H36    C36    .      .
 PB9      C35    C36    N20    .
 PB9      H351   C35    .      .
 PB9      H352   C35    .      .
 PB9      N20    C35    C12    .
 PB9      S22    N20    C23    .
 PB9      O24    S22    .      .
 PB9      O25    S22    .      .
 PB9      C23    S22    C30    .
 PB9      C30    C23    C29    .
 PB9      H30    C30    .      .
 PB9      C29    C30    C28    .
 PB9      H29    C29    .      .
 PB9      C28    C29    C27    .
 PB9      H28    C28    .      .
 PB9      C27    C28    N26    .
 PB9      H27    C27    .      .
 PB9      N26    C27    .      .
 PB9      C12    N20    C11    .
 PB9      H12    C12    .      .
 PB9      C13    C12    C4     .
 PB9      H131   C13    .      .
 PB9      H132   C13    .      .
 PB9      C4     C13    C5     .
 PB9      C5     C4     C6     .
 PB9      H5     C5     .      .
 PB9      C6     C5     C1     .
 PB9      C18    C6     N19    .
 PB9      N19    C18    .      .
 PB9      C1     C6     H1     .
 PB9      H1     C1     .      .
 PB9      C11    C12    N10    .
 PB9      H111   C11    .      .
 PB9      H112   C11    .      .
 PB9      N10    C11    C60    .
 PB9      C3     N10    C2     .
 PB9      C2     C3     H2     .
 PB9      H2     C2     .      .
 PB9      C60    N10    C61    .
 PB9      H601   C60    .      .
 PB9      H602   C60    .      .
 PB9      C61    C60    N67    .
 PB9      N67    C61    C66    .
 PB9      C68    N67    H681   .
 PB9      H683   C68    .      .
 PB9      H682   C68    .      .
 PB9      H681   C68    .      .
 PB9      C66    N67    N65    .
 PB9      H66    C66    .      .
 PB9      N65    C66    C64    .
 PB9      C64    N65    H64    .
 PB9      H64    C64    .      END
 PB9      C1     C2     .    ADD
 PB9      C3     C4     .    ADD
 PB9      C23    N26    .    ADD
 PB9      C36    C39    .    ADD
 PB9      C61    C64    .    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
 PB9      C56    O54       single      1.426    0.020
 PB9      O54    C53       single      1.454    0.020
 PB9      C53    O55       double      1.220    0.020
 PB9      N41    C53       single      1.330    0.020
 PB9      C42    N41       single      1.455    0.020
 PB9      C43    C42       single      1.524    0.020
 PB9      C40    N41       single      1.455    0.020
 PB9      C36    C43       single      1.524    0.020
 PB9      C39    C40       single      1.524    0.020
 PB9      C35    C36       single      1.524    0.020
 PB9      C36    C39       single      1.524    0.020
 PB9      N20    C35       single      1.455    0.020
 PB9      O24    S22       double      1.436    0.020
 PB9      S22    N20       single      1.520    0.020
 PB9      C12    N20       single      1.455    0.020
 PB9      C29    C30       double      1.390    0.020
 PB9      C30    C23       single      1.390    0.020
 PB9      C23    S22       single      1.595    0.020
 PB9      O25    S22       double      1.436    0.020
 PB9      C28    C29       single      1.390    0.020
 PB9      C11    C12       single      1.524    0.020
 PB9      C13    C12       single      1.524    0.020
 PB9      C23    N26       double      1.350    0.020
 PB9      N10    C11       single      1.469    0.020
 PB9      C4     C13       single      1.511    0.020
 PB9      C27    C28       double      1.390    0.020
 PB9      N26    C27       single      1.337    0.020
 PB9      C60    N10       single      1.469    0.020
 PB9      C3     N10       single      1.405    0.020
 PB9      C3     C4        double      1.487    0.020
 PB9      C5     C4        single      1.390    0.020
 PB9      C61    C60       single      1.510    0.020
 PB9      C2     C3        single      1.390    0.020
 PB9      C6     C5        double      1.390    0.020
 PB9      C68    N67       single      1.485    0.020
 PB9      N67    C61       single      1.337    0.020
 PB9      C61    C64       double      1.387    0.020
 PB9      C1     C2        double      1.390    0.020
 PB9      C1     C6        single      1.390    0.020
 PB9      C18    C6        single      1.285    0.020
 PB9      C66    N67       single      1.337    0.020
 PB9      C64    N65       single      1.350    0.020
 PB9      N19    C18       triple      1.158    0.020
 PB9      N65    C66       double      1.350    0.020
 PB9      H1     C1        single      1.083    0.020
 PB9      H2     C2        single      1.083    0.020
 PB9      H5     C5        single      1.083    0.020
 PB9      H111   C11       single      1.092    0.020
 PB9      H112   C11       single      1.092    0.020
 PB9      H12    C12       single      1.099    0.020
 PB9      H131   C13       single      1.092    0.020
 PB9      H132   C13       single      1.092    0.020
 PB9      H27    C27       single      1.083    0.020
 PB9      H28    C28       single      1.083    0.020
 PB9      H29    C29       single      1.083    0.020
 PB9      H30    C30       single      1.083    0.020
 PB9      H351   C35       single      1.092    0.020
 PB9      H352   C35       single      1.092    0.020
 PB9      H36    C36       single      1.099    0.020
 PB9      H391   C39       single      1.092    0.020
 PB9      H392   C39       single      1.092    0.020
 PB9      H401   C40       single      1.092    0.020
 PB9      H402   C40       single      1.092    0.020
 PB9      H421   C42       single      1.092    0.020
 PB9      H422   C42       single      1.092    0.020
 PB9      H431   C43       single      1.092    0.020
 PB9      H432   C43       single      1.092    0.020
 PB9      H561   C56       single      1.059    0.020
 PB9      H562   C56       single      1.059    0.020
 PB9      H563   C56       single      1.059    0.020
 PB9      H601   C60       single      1.092    0.020
 PB9      H602   C60       single      1.092    0.020
 PB9      H64    C64       single      1.083    0.020
 PB9      H66    C66       single      1.083    0.020
 PB9      H681   C68       single      1.059    0.020
 PB9      H682   C68       single      1.059    0.020
 PB9      H683   C68       single      1.059    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
 PB9      O55    C53    O54     119.000    3.000
 PB9      O55    C53    N41     123.000    3.000
 PB9      O54    C53    N41     120.000    3.000
 PB9      C53    O54    C56     120.000    3.000
 PB9      O54    C56    H563    109.470    3.000
 PB9      O54    C56    H562    109.470    3.000
 PB9      O54    C56    H561    109.470    3.000
 PB9      H563   C56    H562    109.470    3.000
 PB9      H563   C56    H561    109.470    3.000
 PB9      H562   C56    H561    109.470    3.000
 PB9      C53    N41    C40     127.000    3.000
 PB9      C53    N41    C42     127.000    3.000
 PB9      C40    N41    C42     120.000    3.000
 PB9      N41    C40    H401    109.470    3.000
 PB9      N41    C40    H402    109.470    3.000
 PB9      N41    C40    C39     105.000    3.000
 PB9      H401   C40    H402    107.900    3.000
 PB9      H401   C40    C39     109.470    3.000
 PB9      H402   C40    C39     109.470    3.000
 PB9      C40    C39    H392    109.470    3.000
 PB9      C40    C39    H391    109.470    3.000
 PB9      C40    C39    C36     111.000    3.000
 PB9      H392   C39    H391    107.900    3.000
 PB9      H392   C39    C36     109.470    3.000
 PB9      H391   C39    C36     109.470    3.000
 PB9      N41    C42    H421    109.470    3.000
 PB9      N41    C42    H422    109.470    3.000
 PB9      N41    C42    C43     105.000    3.000
 PB9      H421   C42    H422    107.900    3.000
 PB9      H421   C42    C43     109.470    3.000
 PB9      H422   C42    C43     109.470    3.000
 PB9      C42    C43    H431    109.470    3.000
 PB9      C42    C43    H432    109.470    3.000
 PB9      C42    C43    C36     111.000    3.000
 PB9      H431   C43    H432    107.900    3.000
 PB9      H431   C43    C36     109.470    3.000
 PB9      H432   C43    C36     109.470    3.000
 PB9      C43    C36    H36     108.340    3.000
 PB9      C43    C36    C35     109.470    3.000
 PB9      C43    C36    C39     109.470    3.000
 PB9      H36    C36    C35     108.340    3.000
 PB9      H36    C36    C39     108.340    3.000
 PB9      C35    C36    C39     109.470    3.000
 PB9      C36    C35    H351    109.470    3.000
 PB9      C36    C35    H352    109.470    3.000
 PB9      C36    C35    N20     105.000    3.000
 PB9      H351   C35    H352    107.900    3.000
 PB9      H351   C35    N20     109.470    3.000
 PB9      H352   C35    N20     109.470    3.000
 PB9      C35    N20    S22     120.000    3.000
 PB9      C35    N20    C12     112.000    3.000
 PB9      S22    N20    C12     120.000    3.000
 PB9      N20    S22    O24     109.500    3.000
 PB9      N20    S22    O25     109.500    3.000
 PB9      N20    S22    C23     109.500    3.000
 PB9      O24    S22    O25     109.500    3.000
 PB9      O24    S22    C23     109.500    3.000
 PB9      O25    S22    C23     109.500    3.000
 PB9      S22    C23    C30     120.000    3.000
 PB9      S22    C23    N26     120.000    3.000
 PB9      C30    C23    N26     120.000    3.000
 PB9      C23    C30    H30     120.000    3.000
 PB9      C23    C30    C29     120.000    3.000
 PB9      H30    C30    C29     120.000    3.000
 PB9      C30    C29    H29     120.000    3.000
 PB9      C30    C29    C28     120.000    3.000
 PB9      H29    C29    C28     120.000    3.000
 PB9      C29    C28    H28     120.000    3.000
 PB9      C29    C28    C27     120.000    3.000
 PB9      H28    C28    C27     120.000    3.000
 PB9      C28    C27    H27     120.000    3.000
 PB9      C28    C27    N26     120.000    3.000
 PB9      H27    C27    N26     120.000    3.000
 PB9      C27    N26    C23     120.000    3.000
 PB9      N20    C12    H12     109.470    3.000
 PB9      N20    C12    C13     105.000    3.000
 PB9      N20    C12    C11     105.000    3.000
 PB9      H12    C12    C13     108.340    3.000
 PB9      H12    C12    C11     108.340    3.000
 PB9      C13    C12    C11     109.470    3.000
 PB9      C12    C13    H131    109.470    3.000
 PB9      C12    C13    H132    109.470    3.000
 PB9      C12    C13    C4      109.470    3.000
 PB9      H131   C13    H132    107.900    3.000
 PB9      H131   C13    C4      109.470    3.000
 PB9      H132   C13    C4      109.470    3.000
 PB9      C13    C4     C5      120.000    3.000
 PB9      C13    C4     C3      120.000    3.000
 PB9      C5     C4     C3      120.000    3.000
 PB9      C4     C5     H5      120.000    3.000
 PB9      C4     C5     C6      120.000    3.000
 PB9      H5     C5     C6      120.000    3.000
 PB9      C5     C6     C18     120.000    3.000
 PB9      C5     C6     C1      120.000    3.000
 PB9      C18    C6     C1      120.000    3.000
 PB9      C6     C18    N19     180.000    3.000
 PB9      C6     C1     H1      120.000    3.000
 PB9      C6     C1     C2      120.000    3.000
 PB9      H1     C1     C2      120.000    3.000
 PB9      C12    C11    H111    109.470    3.000
 PB9      C12    C11    H112    109.470    3.000
 PB9      C12    C11    N10     109.500    3.000
 PB9      H111   C11    H112    107.900    3.000
 PB9      H111   C11    N10     109.470    3.000
 PB9      H112   C11    N10     109.470    3.000
 PB9      C11    N10    C3      109.500    3.000
 PB9      C11    N10    C60     109.470    3.000
 PB9      C3     N10    C60     109.500    3.000
 PB9      N10    C3     C2      120.000    3.000
 PB9      N10    C3     C4      120.000    3.000
 PB9      C2     C3     C4      120.000    3.000
 PB9      C3     C2     H2      120.000    3.000
 PB9      C3     C2     C1      120.000    3.000
 PB9      H2     C2     C1      120.000    3.000
 PB9      N10    C60    H601    109.470    3.000
 PB9      N10    C60    H602    109.470    3.000
 PB9      N10    C60    C61     109.500    3.000
 PB9      H601   C60    H602    107.900    3.000
 PB9      H601   C60    C61     109.470    3.000
 PB9      H602   C60    C61     109.470    3.000
 PB9      C60    C61    N67     126.000    3.000
 PB9      C60    C61    C64     126.000    3.000
 PB9      N67    C61    C64     108.000    3.000
 PB9      C61    N67    C68     126.000    3.000
 PB9      C61    N67    C66     108.000    3.000
 PB9      C68    N67    C66     126.000    3.000
 PB9      N67    C68    H683    109.470    3.000
 PB9      N67    C68    H682    109.470    3.000
 PB9      N67    C68    H681    109.470    3.000
 PB9      H683   C68    H682    109.470    3.000
 PB9      H683   C68    H681    109.470    3.000
 PB9      H682   C68    H681    109.470    3.000
 PB9      N67    C66    H66     126.000    3.000
 PB9      N67    C66    N65     108.000    3.000
 PB9      H66    C66    N65     126.000    3.000
 PB9      C66    N65    C64     108.000    3.000
 PB9      N65    C64    H64     126.000    3.000
 PB9      N65    C64    C61     108.000    3.000
 PB9      H64    C64    C61     126.000    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
 PB9      var_1    O55    C53    O54    C56       -0.045   20.000   1
 PB9      var_2    C53    O54    C56    H561      60.017   20.000   1
 PB9      CONST_1  O55    C53    N41    C42      180.000    0.000   0
 PB9      var_3    C53    N41    C40    C39     -120.000   20.000   1
 PB9      var_4    N41    C40    C39    C36      -60.000   20.000   3
 PB9      var_5    C53    N41    C42    C43      120.000   20.000   1
 PB9      var_6    N41    C42    C43    C36       60.000   20.000   3
 PB9      var_7    C42    C43    C36    C35      180.000   20.000   3
 PB9      var_8    C43    C36    C39    C40       60.000   20.000   3
 PB9      var_9    C43    C36    C35    N20      -61.120   20.000   3
 PB9      var_10   C36    C35    N20    C12      112.357   20.000   1
 PB9      var_11   C35    N20    S22    C23      -85.068   20.000   1
 PB9      var_12   N20    S22    C23    C30      -95.081   20.000   1
 PB9      CONST_2  S22    C23    N26    C27      180.000    0.000   0
 PB9      CONST_3  S22    C23    C30    C29      180.000    0.000   0
 PB9      CONST_4  C23    C30    C29    C28        0.000    0.000   0
 PB9      CONST_5  C30    C29    C28    C27        0.000    0.000   0
 PB9      CONST_6  C29    C28    C27    N26        0.000    0.000   0
 PB9      CONST_7  C28    C27    N26    C23        0.000    0.000   0
 PB9      var_13   C35    N20    C12    C11       59.981   20.000   3
 PB9      var_14   N20    C12    C13    C4       180.000   20.000   3
 PB9      var_15   C12    C13    C4     C5       150.000   20.000   2
 PB9      CONST_8  C13    C4     C5     C6       180.000    0.000   0
 PB9      CONST_9  C4     C5     C6     C1         0.000    0.000   0
 PB9      var_16   C5     C6     C18    N19      168.910   20.000   1
 PB9      CONST_10 C5     C6     C1     C2         0.000    0.000   0
 PB9      CONST_11 C6     C1     C2     C3         0.000    0.000   0
 PB9      var_17   N20    C12    C11    N10      180.000   20.000   3
 PB9      var_18   C12    C11    N10    C60      180.000   20.000   1
 PB9      var_19   C11    N10    C3     C2       150.000   20.000   1
 PB9      CONST_12 N10    C3     C4     C13        0.000    0.000   0
 PB9      CONST_13 N10    C3     C2     C1       180.000    0.000   0
 PB9      var_20   C11    N10    C60    C61       41.206   20.000   1
 PB9      var_21   N10    C60    C61    N67       82.239   20.000   2
 PB9      CONST_14 C60    C61    C64    N65      180.000    0.000   0
 PB9      CONST_15 C60    C61    N67    C66      180.000    0.000   0
 PB9      var_22   C61    N67    C68    H681      94.885   20.000   1
 PB9      CONST_16 C61    N67    C66    N65        0.000    0.000   0
 PB9      CONST_17 N67    C66    N65    C64        0.000    0.000   0
 PB9      CONST_18 C66    N65    C64    C61        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
 PB9      chir_01  N10    C3     C11    C60       positiv
 PB9      chir_02  C12    C11    C13    N20       positiv
 PB9      chir_03  S22    N20    C23    O24       negativ
 PB9      chir_04  C36    C35    C39    C43       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
 PB9      plan-1    C1        0.020
 PB9      plan-1    C2        0.020
 PB9      plan-1    C6        0.020
 PB9      plan-1    H1        0.020
 PB9      plan-1    C3        0.020
 PB9      plan-1    C4        0.020
 PB9      plan-1    C5        0.020
 PB9      plan-1    H2        0.020
 PB9      plan-1    N10       0.020
 PB9      plan-1    C13       0.020
 PB9      plan-1    H5        0.020
 PB9      plan-1    C18       0.020
 PB9      plan-2    N20       0.020
 PB9      plan-2    C12       0.020
 PB9      plan-2    S22       0.020
 PB9      plan-2    C35       0.020
 PB9      plan-3    C23       0.020
 PB9      plan-3    S22       0.020
 PB9      plan-3    N26       0.020
 PB9      plan-3    C30       0.020
 PB9      plan-3    C27       0.020
 PB9      plan-3    C28       0.020
 PB9      plan-3    C29       0.020
 PB9      plan-3    H27       0.020
 PB9      plan-3    H28       0.020
 PB9      plan-3    H29       0.020
 PB9      plan-3    H30       0.020
 PB9      plan-4    N41       0.020
 PB9      plan-4    C40       0.020
 PB9      plan-4    C42       0.020
 PB9      plan-4    C53       0.020
 PB9      plan-5    C53       0.020
 PB9      plan-5    N41       0.020
 PB9      plan-5    O54       0.020
 PB9      plan-5    O55       0.020
 PB9      plan-6    C61       0.020
 PB9      plan-6    C60       0.020
 PB9      plan-6    C64       0.020
 PB9      plan-6    N67       0.020
 PB9      plan-6    N65       0.020
 PB9      plan-6    C66       0.020
 PB9      plan-6    H64       0.020
 PB9      plan-6    H66       0.020
 PB9      plan-6    C68       0.020
# ------------------------------------------------------