File: H01.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
H01      H01 'PROTOPORPHYRIN IX 2,4-DISULFONIC ACI' non-polymer        76  46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_H01
#
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
 H01           O6     O    OS        0.000      0.000    0.000    0.000
 H01           S2     S    ST        0.000     -0.901   -0.901   -0.628
 H01           O5     O    OS        0.000     -1.002   -2.274   -0.274
 H01           O4     O    OH1       0.000     -0.582   -0.863   -2.115
 H01           HO4    H    H         0.000      0.260   -1.199   -2.404
 H01           C22    C    CR5       0.000     -2.512   -0.216   -0.423
 H01           C23    C    CR5       0.000     -2.814    1.128   -0.204
 H01           C16    C    CH3       0.000     -1.821    2.258   -0.101
 H01           H163   H    H         0.000     -2.204    3.008    0.541
 H01           H162   H    H         0.000     -0.908    1.891    0.291
 H01           H161   H    H         0.000     -1.652    2.669   -1.062
 H01           C24    C    CR5       0.000     -4.192    1.238   -0.099
 H01           N2     N    NR15      0.000     -4.729   -0.021   -0.231
 H01           HN2    H    H         0.000     -5.740   -0.257   -0.174
 H01           C21    C    CR5       0.000     -3.709   -0.916   -0.450
 H01           C15    C    C1        0.000     -3.813   -2.356   -0.670
 H01           H15    H    H         0.000     -2.920   -2.910   -0.907
 H01           C14    C    CR5       0.000     -4.995   -3.023   -0.588
 H01           C13    C    CR5       0.000     -5.149   -4.420   -0.795
 H01           C26    C    CH3       0.000     -4.051   -5.381   -1.169
 H01           H263   H    H         0.000     -3.131   -5.038   -0.773
 H01           H262   H    H         0.000     -4.270   -6.339   -0.774
 H01           H261   H    H         0.000     -3.980   -5.443   -2.224
 H01           C12    C    CR5       0.000     -6.445   -4.739   -0.600
 H01           S1     S    ST        0.000     -7.141   -6.352   -0.735
 H01           O2     O    OS        0.000     -6.091   -7.207   -1.165
 H01           O3     O    OH1       0.000     -7.513   -6.801    0.670
 H01           HO3    H    H         0.000     -7.905   -7.660    0.780
 H01           O1     O    OS        0.000     -8.363   -6.204   -1.446
 H01           N1     N    NR15      0.000     -6.248   -2.500   -0.287
 H01           HN1    H    H         0.000     -6.468   -1.499   -0.109
 H01           C25    C    C1        0.000     -4.902    2.496    0.109
 H01           H25    H    H         0.000     -4.338    3.413    0.126
 H01           C31    C    CR5       0.000     -6.251    2.553    0.281
 H01           C32    C    CR5       0.000     -6.991    3.751    0.464
 H01           C46    C    CH3       0.000     -6.422    5.146    0.471
 H01           H463   H    H         0.000     -5.569    5.183   -0.156
 H01           H462   H    H         0.000     -7.151    5.827    0.114
 H01           H461   H    H         0.000     -6.146    5.411    1.458
 H01           N3     N    NR15      0.000     -7.149    1.492    0.321
 H01           HN3    H    H         0.000     -6.915    0.487    0.192
 H01           C34    C    CR5       0.000     -8.413    2.014    0.562
 H01           C33    C    CR5       0.000     -8.290    3.428    0.631
 H01           C47    C    CH2       0.000     -9.419    4.402    0.854
 H01           H471   H    H         0.000     -9.025    5.319    1.296
 H01           H472   H    H         0.000    -10.152    3.959    1.530
 H01           C48    C    CH2       0.000    -10.086    4.724   -0.485
 H01           H481   H    H         0.000    -10.478    3.805   -0.926
 H01           H482   H    H         0.000     -9.351    5.165   -1.161
 H01           C49    C    C         0.000    -11.215    5.697   -0.262
 H01           O42    O    OC       -0.500    -11.898    6.096   -1.232
 H01           O41    O    OC       -0.500    -11.469    6.107    0.892
 H01           C35    C    C1        0.000     -9.585    1.342    0.723
 H01           H35    H    H         0.000    -10.481    1.906    0.921
 H01           C41    C    CR5       0.000     -9.677   -0.113    0.637
 H01           C42    C    CR5       0.000    -10.831   -0.843    0.872
 H01           C43    C    CR5       0.000    -10.524   -2.191    0.677
 H01           C36    C    CH3       0.000    -11.477   -3.350    0.824
 H01           H363   H    H         0.000    -10.940   -4.212    1.128
 H01           H362   H    H         0.000    -12.209   -3.115    1.552
 H01           H361   H    H         0.000    -11.950   -3.539   -0.104
 H01           C44    C    CR5       0.000     -9.187   -2.271    0.323
 H01           N4     N    NR15      0.000     -8.674   -0.995    0.316
 H01           HN4    H    H         0.000     -7.689   -0.740    0.102
 H01           C45    C    C1        0.000     -8.486   -3.511    0.011
 H01           H45    H    H         0.000     -9.045   -4.431    0.000
 H01           C11    C    CR5       0.000     -7.153   -3.553   -0.267
 H01           C37    C    CH2       0.000    -12.173   -0.283    1.267
 H01           H371   H    H         0.000    -12.030    0.633    1.844
 H01           H372   H    H         0.000    -12.708   -1.015    1.876
 H01           C38    C    CH2       0.000    -12.986    0.027    0.009
 H01           H381   H    H         0.000    -13.128   -0.889   -0.568
 H01           H382   H    H         0.000    -12.450    0.759   -0.599
 H01           C39    C    C         0.000    -14.328    0.587    0.404
 H01           O32    O    OC       -0.500    -15.156    0.910   -0.477
 H01           O31    O    OC       -0.500    -14.616    0.728    1.613
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
 H01      O6     n/a    S2     START
 H01      S2     O6     C22    .
 H01      O5     S2     .      .
 H01      O4     S2     HO4    .
 H01      HO4    O4     .      .
 H01      C22    S2     C23    .
 H01      C23    C22    C24    .
 H01      C16    C23    H161   .
 H01      H163   C16    .      .
 H01      H162   C16    .      .
 H01      H161   C16    .      .
 H01      C24    C23    C25    .
 H01      N2     C24    C21    .
 H01      HN2    N2     .      .
 H01      C21    N2     C15    .
 H01      C15    C21    C14    .
 H01      H15    C15    .      .
 H01      C14    C15    N1     .
 H01      C13    C14    C12    .
 H01      C26    C13    H261   .
 H01      H263   C26    .      .
 H01      H262   C26    .      .
 H01      H261   C26    .      .
 H01      C12    C13    S1     .
 H01      S1     C12    O1     .
 H01      O2     S1     .      .
 H01      O3     S1     HO3    .
 H01      HO3    O3     .      .
 H01      O1     S1     .      .
 H01      N1     C14    HN1    .
 H01      HN1    N1     .      .
 H01      C25    C24    C31    .
 H01      H25    C25    .      .
 H01      C31    C25    N3     .
 H01      C32    C31    C46    .
 H01      C46    C32    H461   .
 H01      H463   C46    .      .
 H01      H462   C46    .      .
 H01      H461   C46    .      .
 H01      N3     C31    C34    .
 H01      HN3    N3     .      .
 H01      C34    N3     C35    .
 H01      C33    C34    C47    .
 H01      C47    C33    C48    .
 H01      H471   C47    .      .
 H01      H472   C47    .      .
 H01      C48    C47    C49    .
 H01      H481   C48    .      .
 H01      H482   C48    .      .
 H01      C49    C48    O41    .
 H01      O42    C49    .      .
 H01      O41    C49    .      .
 H01      C35    C34    C41    .
 H01      H35    C35    .      .
 H01      C41    C35    C42    .
 H01      C42    C41    C37    .
 H01      C43    C42    C44    .
 H01      C36    C43    H361   .
 H01      H363   C36    .      .
 H01      H362   C36    .      .
 H01      H361   C36    .      .
 H01      C44    C43    C45    .
 H01      N4     C44    HN4    .
 H01      HN4    N4     .      .
 H01      C45    C44    C11    .
 H01      H45    C45    .      .
 H01      C11    C45    .      .
 H01      C37    C42    C38    .
 H01      H371   C37    .      .
 H01      H372   C37    .      .
 H01      C38    C37    C39    .
 H01      H381   C38    .      .
 H01      H382   C38    .      .
 H01      C39    C38    O31    .
 H01      O32    C39    .      .
 H01      O31    C39    .      END
 H01      N1     C11    .    ADD
 H01      C11    C12    .    ADD
 H01      C21    C22    .    ADD
 H01      C33    C32    .    ADD
 H01      C41    N4     .    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
 H01      N1     C11       single      1.340    0.020
 H01      N1     C14       single      1.340    0.020
 H01      HN1    N1        single      1.040    0.020
 H01      C11    C45       double      1.483    0.020
 H01      C11    C12       single      1.490    0.020
 H01      S1     C12       single      1.645    0.020
 H01      C12    C13       double      1.490    0.020
 H01      O1     S1        double      1.436    0.020
 H01      O2     S1        double      1.436    0.020
 H01      C13    C14       single      1.490    0.020
 H01      C26    C13       single      1.506    0.020
 H01      C15    C21       single      1.483    0.020
 H01      C14    C15       double      1.483    0.020
 H01      H15    C15       single      1.077    0.020
 H01      C16    C23       single      1.506    0.020
 H01      H161   C16       single      1.059    0.020
 H01      H162   C16       single      1.059    0.020
 H01      H163   C16       single      1.059    0.020
 H01      O3     S1        single      1.635    0.020
 H01      HO3    O3        single      0.967    0.020
 H01      O4     S2        single      1.635    0.020
 H01      HO4    O4        single      0.967    0.020
 H01      C21    N2        single      1.340    0.020
 H01      C21    C22       double      1.490    0.020
 H01      C23    C22       single      1.490    0.020
 H01      C22    S2        single      1.645    0.020
 H01      C24    C23       double      1.490    0.020
 H01      C25    C24       single      1.483    0.020
 H01      N2     C24       single      1.340    0.020
 H01      C31    C25       double      1.483    0.020
 H01      H25    C25       single      1.077    0.020
 H01      H261   C26       single      1.059    0.020
 H01      H262   C26       single      1.059    0.020
 H01      H263   C26       single      1.059    0.020
 H01      O41    C49       deloc       1.250    0.020
 H01      O42    C49       deloc       1.250    0.020
 H01      C49    C48       single      1.510    0.020
 H01      C48    C47       single      1.524    0.020
 H01      H481   C48       single      1.092    0.020
 H01      H482   C48       single      1.092    0.020
 H01      C47    C33       single      1.510    0.020
 H01      H471   C47       single      1.092    0.020
 H01      H472   C47       single      1.092    0.020
 H01      C33    C32       double      1.490    0.020
 H01      C33    C34       single      1.490    0.020
 H01      C46    C32       single      1.506    0.020
 H01      C32    C31       single      1.490    0.020
 H01      H461   C46       single      1.059    0.020
 H01      H462   C46       single      1.059    0.020
 H01      H463   C46       single      1.059    0.020
 H01      N3     C31       single      1.340    0.020
 H01      C34    N3        single      1.340    0.020
 H01      HN3    N3        single      1.040    0.020
 H01      C35    C34       double      1.483    0.020
 H01      C41    C35       single      1.483    0.020
 H01      H35    C35       single      1.077    0.020
 H01      C42    C41       double      1.490    0.020
 H01      C41    N4        single      1.340    0.020
 H01      N4     C44       single      1.340    0.020
 H01      HN4    N4        single      1.040    0.020
 H01      C37    C42       single      1.510    0.020
 H01      C43    C42       single      1.490    0.020
 H01      C38    C37       single      1.524    0.020
 H01      H371   C37       single      1.092    0.020
 H01      H372   C37       single      1.092    0.020
 H01      C39    C38       single      1.510    0.020
 H01      H381   C38       single      1.092    0.020
 H01      H382   C38       single      1.092    0.020
 H01      O31    C39       deloc       1.250    0.020
 H01      O32    C39       deloc       1.250    0.020
 H01      C36    C43       single      1.506    0.020
 H01      C44    C43       double      1.490    0.020
 H01      H361   C36       single      1.059    0.020
 H01      H362   C36       single      1.059    0.020
 H01      H363   C36       single      1.059    0.020
 H01      C45    C44       single      1.483    0.020
 H01      H45    C45       single      1.077    0.020
 H01      HN2    N2        single      1.040    0.020
 H01      S2     O6        double      1.436    0.020
 H01      O5     S2        double      1.436    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
 H01      O6     S2     O5      109.500    3.000
 H01      O6     S2     O4      109.500    3.000
 H01      O6     S2     C22     109.500    3.000
 H01      O5     S2     O4      109.500    3.000
 H01      O5     S2     C22     109.500    3.000
 H01      O4     S2     C22     109.500    3.000
 H01      S2     O4     HO4     120.000    3.000
 H01      S2     C22    C23     108.000    3.000
 H01      S2     C22    C21     108.000    3.000
 H01      C23    C22    C21     108.000    3.000
 H01      C22    C23    C16     126.000    3.000
 H01      C22    C23    C24     108.000    3.000
 H01      C16    C23    C24     126.000    3.000
 H01      C23    C16    H163    109.470    3.000
 H01      C23    C16    H162    109.470    3.000
 H01      C23    C16    H161    109.470    3.000
 H01      H163   C16    H162    109.470    3.000
 H01      H163   C16    H161    109.470    3.000
 H01      H162   C16    H161    109.470    3.000
 H01      C23    C24    N2      108.000    3.000
 H01      C23    C24    C25     117.000    3.000
 H01      N2     C24    C25     108.000    3.000
 H01      C24    N2     HN2     126.000    3.000
 H01      C24    N2     C21     108.000    3.000
 H01      HN2    N2     C21     126.000    3.000
 H01      N2     C21    C15     108.000    3.000
 H01      N2     C21    C22     108.000    3.000
 H01      C15    C21    C22     117.000    3.000
 H01      C21    C15    H15     120.000    3.000
 H01      C21    C15    C14     120.000    3.000
 H01      H15    C15    C14     120.000    3.000
 H01      C15    C14    C13     117.000    3.000
 H01      C15    C14    N1      108.000    3.000
 H01      C13    C14    N1      108.000    3.000
 H01      C14    C13    C26     126.000    3.000
 H01      C14    C13    C12     108.000    3.000
 H01      C26    C13    C12     126.000    3.000
 H01      C13    C26    H263    109.470    3.000
 H01      C13    C26    H262    109.470    3.000
 H01      C13    C26    H261    109.470    3.000
 H01      H263   C26    H262    109.470    3.000
 H01      H263   C26    H261    109.470    3.000
 H01      H262   C26    H261    109.470    3.000
 H01      C13    C12    S1      108.000    3.000
 H01      C13    C12    C11     108.000    3.000
 H01      S1     C12    C11     108.000    3.000
 H01      C12    S1     O3      109.500    3.000
 H01      C12    S1     O2      109.500    3.000
 H01      C12    S1     O1      109.500    3.000
 H01      O3     S1     O2      109.500    3.000
 H01      O3     S1     O1      109.500    3.000
 H01      O2     S1     O1      109.500    3.000
 H01      S1     O3     HO3     120.000    3.000
 H01      C14    N1     HN1     126.000    3.000
 H01      C14    N1     C11     108.000    3.000
 H01      HN1    N1     C11     126.000    3.000
 H01      C24    C25    H25     120.000    3.000
 H01      C24    C25    C31     120.000    3.000
 H01      H25    C25    C31     120.000    3.000
 H01      C25    C31    C32     117.000    3.000
 H01      C25    C31    N3      108.000    3.000
 H01      C32    C31    N3      108.000    3.000
 H01      C31    C32    C46     126.000    3.000
 H01      C31    C32    C33     108.000    3.000
 H01      C46    C32    C33     126.000    3.000
 H01      C32    C46    H463    109.470    3.000
 H01      C32    C46    H462    109.470    3.000
 H01      C32    C46    H461    109.470    3.000
 H01      H463   C46    H462    109.470    3.000
 H01      H463   C46    H461    109.470    3.000
 H01      H462   C46    H461    109.470    3.000
 H01      C31    N3     HN3     126.000    3.000
 H01      C31    N3     C34     108.000    3.000
 H01      HN3    N3     C34     126.000    3.000
 H01      N3     C34    C33     108.000    3.000
 H01      N3     C34    C35     108.000    3.000
 H01      C33    C34    C35     117.000    3.000
 H01      C34    C33    C47     126.000    3.000
 H01      C34    C33    C32     108.000    3.000
 H01      C47    C33    C32     126.000    3.000
 H01      C33    C47    H471    109.470    3.000
 H01      C33    C47    H472    109.470    3.000
 H01      C33    C47    C48     109.470    3.000
 H01      H471   C47    H472    107.900    3.000
 H01      H471   C47    C48     109.470    3.000
 H01      H472   C47    C48     109.470    3.000
 H01      C47    C48    H481    109.470    3.000
 H01      C47    C48    H482    109.470    3.000
 H01      C47    C48    C49     109.470    3.000
 H01      H481   C48    H482    107.900    3.000
 H01      H481   C48    C49     109.470    3.000
 H01      H482   C48    C49     109.470    3.000
 H01      C48    C49    O42     118.500    3.000
 H01      C48    C49    O41     118.500    3.000
 H01      O42    C49    O41     123.000    3.000
 H01      C34    C35    H35     120.000    3.000
 H01      C34    C35    C41     120.000    3.000
 H01      H35    C35    C41     120.000    3.000
 H01      C35    C41    C42     117.000    3.000
 H01      C35    C41    N4      108.000    3.000
 H01      C42    C41    N4      108.000    3.000
 H01      C41    C42    C43     108.000    3.000
 H01      C41    C42    C37     126.000    3.000
 H01      C43    C42    C37     126.000    3.000
 H01      C42    C43    C36     126.000    3.000
 H01      C42    C43    C44     108.000    3.000
 H01      C36    C43    C44     126.000    3.000
 H01      C43    C36    H363    109.470    3.000
 H01      C43    C36    H362    109.470    3.000
 H01      C43    C36    H361    109.470    3.000
 H01      H363   C36    H362    109.470    3.000
 H01      H363   C36    H361    109.470    3.000
 H01      H362   C36    H361    109.470    3.000
 H01      C43    C44    N4      108.000    3.000
 H01      C43    C44    C45     117.000    3.000
 H01      N4     C44    C45     108.000    3.000
 H01      C44    N4     HN4     126.000    3.000
 H01      C44    N4     C41     108.000    3.000
 H01      HN4    N4     C41     126.000    3.000
 H01      C44    C45    H45     120.000    3.000
 H01      C44    C45    C11     120.000    3.000
 H01      H45    C45    C11     120.000    3.000
 H01      C45    C11    N1      108.000    3.000
 H01      C45    C11    C12     117.000    3.000
 H01      N1     C11    C12     108.000    3.000
 H01      C42    C37    H371    109.470    3.000
 H01      C42    C37    H372    109.470    3.000
 H01      C42    C37    C38     109.470    3.000
 H01      H371   C37    H372    107.900    3.000
 H01      H371   C37    C38     109.470    3.000
 H01      H372   C37    C38     109.470    3.000
 H01      C37    C38    H381    109.470    3.000
 H01      C37    C38    H382    109.470    3.000
 H01      C37    C38    C39     109.470    3.000
 H01      H381   C38    H382    107.900    3.000
 H01      H381   C38    C39     109.470    3.000
 H01      H382   C38    C39     109.470    3.000
 H01      C38    C39    O32     118.500    3.000
 H01      C38    C39    O31     118.500    3.000
 H01      O32    C39    O31     123.000    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
 H01      var_1    O6     S2     O4     HO4       66.458   20.000   1
 H01      var_2    O6     S2     C22    C23       23.570   20.000   1
 H01      CONST_1  S2     C22    C23    C24      180.000    0.000   0
 H01      var_3    C22    C23    C16    H161      89.999   20.000   1
 H01      CONST_2  C22    C23    C24    C25      180.000    0.000   0
 H01      CONST_3  C23    C24    N2     C21        0.000    0.000   0
 H01      CONST_4  C24    N2     C21    C15      180.000    0.000   0
 H01      CONST_5  N2     C21    C22    S2       180.000    0.000   0
 H01      var_4    N2     C21    C15    C14       -4.808   20.000   1
 H01      var_5    C21    C15    C14    N1        -0.560   20.000   1
 H01      CONST_6  C15    C14    C13    C12      180.000    0.000   0
 H01      var_6    C14    C13    C26    H261     -90.017   20.000   1
 H01      CONST_7  C14    C13    C12    S1       180.000    0.000   0
 H01      var_7    C13    C12    S1     O1      -136.476   20.000   1
 H01      var_8    C12    S1     O3     HO3     -179.959   20.000   1
 H01      CONST_8  C15    C14    N1     C11      180.000    0.000   0
 H01      CONST_9  C14    N1     C11    C45      180.000    0.000   0
 H01      var_9    C23    C24    C25    C31     -176.206   20.000   1
 H01      CONST_10 C24    C25    C31    N3         1.519    0.000   0
 H01      CONST_11 C25    C31    C32    C46        0.000    0.000   0
 H01      var_10   C31    C32    C46    H461     -90.014   20.000   1
 H01      CONST_12 C25    C31    N3     C34      180.000    0.000   0
 H01      CONST_13 C31    N3     C34    C35      180.000    0.000   0
 H01      CONST_14 N3     C34    C33    C47      180.000    0.000   0
 H01      CONST_15 C34    C33    C32    C31        0.000    0.000   0
 H01      var_11   C34    C33    C47    C48      -85.041   20.000   2
 H01      var_12   C33    C47    C48    C49      180.000   20.000   3
 H01      var_13   C47    C48    C49    O41       -0.003   20.000   3
 H01      CONST_16 N3     C34    C35    C41       -1.031    0.000   0
 H01      var_14   C34    C35    C41    C42      175.943   20.000   1
 H01      CONST_17 C35    C41    N4     C44      180.000    0.000   0
 H01      CONST_18 C35    C41    C42    C37        0.000    0.000   0
 H01      CONST_19 C41    C42    C43    C44        0.000    0.000   0
 H01      var_15   C42    C43    C36    H361      89.991   20.000   1
 H01      CONST_20 C42    C43    C44    C45      180.000    0.000   0
 H01      CONST_21 C43    C44    N4     C41        0.000    0.000   0
 H01      var_16   C43    C44    C45    C11     -176.599   20.000   1
 H01      CONST_22 C44    C45    C11    N1         1.075    0.000   0
 H01      CONST_23 C45    C11    C12    C13      180.000    0.000   0
 H01      var_17   C41    C42    C37    C38       89.904   20.000   2
 H01      var_18   C42    C37    C38    C39      179.992   20.000   3
 H01      var_19   C37    C38    C39    O31        0.005   20.000   3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 H01      chir_01  S1     C12    O1     O2        negativ
 H01      chir_02  S2     O4     C22    O5        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
 H01      plan-1    N1        0.020
 H01      plan-1    C11       0.020
 H01      plan-1    C14       0.020
 H01      plan-1    HN1       0.020
 H01      plan-1    C12       0.020
 H01      plan-1    C13       0.020
 H01      plan-1    C45       0.020
 H01      plan-1    S1        0.020
 H01      plan-1    C26       0.020
 H01      plan-1    C15       0.020
 H01      plan-1    C44       0.020
 H01      plan-1    H45       0.020
 H01      plan-1    H15       0.020
 H01      plan-2    C15       0.020
 H01      plan-2    C14       0.020
 H01      plan-2    C21       0.020
 H01      plan-2    H15       0.020
 H01      plan-3    C21       0.020
 H01      plan-3    C15       0.020
 H01      plan-3    C22       0.020
 H01      plan-3    N2        0.020
 H01      plan-3    C23       0.020
 H01      plan-3    C24       0.020
 H01      plan-3    S2        0.020
 H01      plan-3    C16       0.020
 H01      plan-3    C25       0.020
 H01      plan-3    HN2       0.020
 H01      plan-3    H15       0.020
 H01      plan-3    H25       0.020
 H01      plan-4    C25       0.020
 H01      plan-4    C24       0.020
 H01      plan-4    C31       0.020
 H01      plan-4    H25       0.020
 H01      plan-4    C32       0.020
 H01      plan-4    N3        0.020
 H01      plan-4    C34       0.020
 H01      plan-4    HN3       0.020
 H01      plan-4    C33       0.020
 H01      plan-4    C35       0.020
 H01      plan-4    C41       0.020
 H01      plan-4    H35       0.020
 H01      plan-4    C47       0.020
 H01      plan-4    C46       0.020
 H01      plan-5    C49       0.020
 H01      plan-5    O41       0.020
 H01      plan-5    O42       0.020
 H01      plan-5    C48       0.020
 H01      plan-6    C41       0.020
 H01      plan-6    C35       0.020
 H01      plan-6    N4        0.020
 H01      plan-6    C42       0.020
 H01      plan-6    C43       0.020
 H01      plan-6    C44       0.020
 H01      plan-6    HN4       0.020
 H01      plan-6    C37       0.020
 H01      plan-6    C36       0.020
 H01      plan-6    C45       0.020
 H01      plan-6    H35       0.020
 H01      plan-6    H45       0.020
 H01      plan-7    C39       0.020
 H01      plan-7    C38       0.020
 H01      plan-7    O32       0.020
 H01      plan-7    O31       0.020
# ------------------------------------------------------