File: HBH.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
HBH      HBH '2-[(8S,11S)-11-{(1R)-1-HYDROXY-2-[IS' non-polymer        81  41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HBH
#
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
 HBH           O34    O    OS        0.000      0.000    0.000    0.000
 HBH           S32    S    ST        0.000     -1.376    0.144    0.324
 HBH           O33    O    OS        0.000     -2.103   -0.693    1.215
 HBH           C35    C    CR6       0.000     -1.552    1.779    0.955
 HBH           C40    C    CR16      0.000     -0.620    2.749    0.631
 HBH           H40    H    H         0.000      0.219    2.502   -0.007
 HBH           C39    C    CR16      0.000     -0.760    4.033    1.122
 HBH           H39    H    H         0.000     -0.034    4.794    0.863
 HBH           C38    C    CR16      0.000     -1.827    4.346    1.944
 HBH           H38    H    H         0.000     -1.935    5.352    2.330
 HBH           C37    C    CR16      0.000     -2.755    3.376    2.273
 HBH           H37    H    H         0.000     -3.589    3.622    2.917
 HBH           C36    C    CR16      0.000     -2.616    2.092    1.778
 HBH           H36    H    H         0.000     -3.343    1.332    2.036
 HBH           N26    N    N         0.000     -2.187    0.079   -1.118
 HBH           C27    C    CH2       0.000     -1.489    0.398   -2.365
 HBH           H271   H    H         0.000     -0.644    1.057   -2.151
 HBH           H272   H    H         0.000     -2.177    0.902   -3.048
 HBH           C28    C    CH2       0.000     -0.981   -0.893   -3.010
 HBH           H281   H    H         0.000     -1.831   -1.509   -3.309
 HBH           H282   H    H         0.000     -0.369   -1.442   -2.291
 HBH           C29    C    CH1       0.000     -0.140   -0.550   -4.241
 HBH           H29    H    H         0.000      0.664    0.142   -3.955
 HBH           C31    C    CH3       0.000     -1.027    0.109   -5.299
 HBH           H313   H    H         0.000     -1.450    0.996   -4.904
 HBH           H312   H    H         0.000     -0.445    0.346   -6.152
 HBH           H311   H    H         0.000     -1.802   -0.558   -5.577
 HBH           C30    C    CH3       0.000      0.472   -1.831   -4.814
 HBH           H303   H    H         0.000      1.087   -2.287   -4.082
 HBH           H302   H    H         0.000     -0.302   -2.500   -5.090
 HBH           H301   H    H         0.000      1.054   -1.595   -5.667
 HBH           C25    C    CH2       0.000     -3.602   -0.298   -1.145
 HBH           H251   H    H         0.000     -3.832   -0.910   -0.271
 HBH           H252   H    H         0.000     -3.808   -0.869   -2.053
 HBH           C23    C    CH1       0.000     -4.467    0.965   -1.127
 HBH           H23    H    H         0.000     -4.193    1.584   -0.262
 HBH           O24    O    OH1       0.000     -4.254    1.705   -2.331
 HBH           H24    H    H         0.000     -4.495    1.160   -3.091
 HBH           C1     C    CH1       0.000     -5.943    0.571   -1.026
 HBH           H1     H    H         0.000     -6.218   -0.048   -1.891
 HBH           N22    N    NH1       0.000     -6.163   -0.186    0.209
 HBH           H22    H    H         0.000     -6.237    0.301    1.091
 HBH           C20    C    C         0.000     -6.266   -1.529    0.175
 HBH           O21    O    O         0.000     -6.178   -2.116   -0.882
 HBH           C16    C    CH1       0.000     -6.493   -2.300    1.449
 HBH           H16    H    H         0.000     -6.089   -1.733    2.299
 HBH           C17    C    CH2       0.000     -5.793   -3.659    1.360
 HBH           H171   H    H         0.000     -4.735   -3.509    1.137
 HBH           H172   H    H         0.000     -6.251   -4.253    0.567
 HBH           C18    C    C         0.000     -5.933   -4.382    2.675
 HBH           N19    N    NH2       0.000     -5.391   -5.606    2.831
 HBH           H192   H    H         0.000     -5.482   -6.097    3.713
 HBH           H191   H    H         0.000     -4.890   -6.044    2.068
 HBH           O19    O    O         0.000     -6.531   -3.863    3.592
 HBH           N15    N    NH1       0.000     -7.946   -2.502    1.632
 HBH           H15    H    H         0.000     -8.535   -2.857    0.892
 HBH           C13    C    C         0.000     -8.444   -2.179    2.860
 HBH           O14    O    O         0.000     -7.711   -1.757    3.729
 HBH           C12    C    CH2       0.000     -9.918   -2.355    3.119
 HBH           H121   H    H         0.000    -10.062   -3.086    3.917
 HBH           H122   H    H         0.000    -10.406   -2.711    2.209
 HBH           C11    C    CH2       0.000    -10.527   -1.015    3.536
 HBH           H111   H    H         0.000     -9.727   -0.298    3.733
 HBH           H112   H    H         0.000    -11.122   -1.153    4.441
 HBH           C10    C    CH2       0.000    -11.420   -0.488    2.412
 HBH           H101   H    H         0.000    -12.462   -0.730    2.632
 HBH           H102   H    H         0.000    -11.131   -0.954    1.468
 HBH           O9     O    O2        0.000    -11.271    0.930    2.310
 HBH           C6     C    CR6       0.000    -10.196    1.154    1.509
 HBH           C7     C    CR16      0.000    -10.115    0.536    0.270
 HBH           H7     H    H         0.000    -10.910   -0.120   -0.062
 HBH           C8     C    CR16      0.000     -9.020    0.761   -0.542
 HBH           H8     H    H         0.000     -8.956    0.280   -1.510
 HBH           C5     C    CR16      0.000     -9.178    1.998    1.930
 HBH           H5     H    H         0.000     -9.242    2.484    2.896
 HBH           C4     C    CR16      0.000     -8.084    2.218    1.115
 HBH           H4     H    H         0.000     -7.289    2.875    1.443
 HBH           C3     C    CR6       0.000     -8.004    1.598   -0.119
 HBH           C2     C    CH2       0.000     -6.807    1.834   -1.005
 HBH           H22A   H    H         0.000     -6.223    2.670   -0.616
 HBH           H21    H    H         0.000     -7.142    2.064   -2.018
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
 HBH      O34    n/a    S32    START
 HBH      S32    O34    N26    .
 HBH      O33    S32    .      .
 HBH      C35    S32    C40    .
 HBH      C40    C35    C39    .
 HBH      H40    C40    .      .
 HBH      C39    C40    C38    .
 HBH      H39    C39    .      .
 HBH      C38    C39    C37    .
 HBH      H38    C38    .      .
 HBH      C37    C38    C36    .
 HBH      H37    C37    .      .
 HBH      C36    C37    H36    .
 HBH      H36    C36    .      .
 HBH      N26    S32    C25    .
 HBH      C27    N26    C28    .
 HBH      H271   C27    .      .
 HBH      H272   C27    .      .
 HBH      C28    C27    C29    .
 HBH      H281   C28    .      .
 HBH      H282   C28    .      .
 HBH      C29    C28    C30    .
 HBH      H29    C29    .      .
 HBH      C31    C29    H311   .
 HBH      H313   C31    .      .
 HBH      H312   C31    .      .
 HBH      H311   C31    .      .
 HBH      C30    C29    H301   .
 HBH      H303   C30    .      .
 HBH      H302   C30    .      .
 HBH      H301   C30    .      .
 HBH      C25    N26    C23    .
 HBH      H251   C25    .      .
 HBH      H252   C25    .      .
 HBH      C23    C25    C1     .
 HBH      H23    C23    .      .
 HBH      O24    C23    H24    .
 HBH      H24    O24    .      .
 HBH      C1     C23    N22    .
 HBH      H1     C1     .      .
 HBH      N22    C1     C20    .
 HBH      H22    N22    .      .
 HBH      C20    N22    C16    .
 HBH      O21    C20    .      .
 HBH      C16    C20    N15    .
 HBH      H16    C16    .      .
 HBH      C17    C16    C18    .
 HBH      H171   C17    .      .
 HBH      H172   C17    .      .
 HBH      C18    C17    O19    .
 HBH      N19    C18    H191   .
 HBH      H192   N19    .      .
 HBH      H191   N19    .      .
 HBH      O19    C18    .      .
 HBH      N15    C16    C13    .
 HBH      H15    N15    .      .
 HBH      C13    N15    C12    .
 HBH      O14    C13    .      .
 HBH      C12    C13    C11    .
 HBH      H121   C12    .      .
 HBH      H122   C12    .      .
 HBH      C11    C12    C10    .
 HBH      H111   C11    .      .
 HBH      H112   C11    .      .
 HBH      C10    C11    O9     .
 HBH      H101   C10    .      .
 HBH      H102   C10    .      .
 HBH      O9     C10    C6     .
 HBH      C6     O9     C5     .
 HBH      C7     C6     C8     .
 HBH      H7     C7     .      .
 HBH      C8     C7     H8     .
 HBH      H8     C8     .      .
 HBH      C5     C6     C4     .
 HBH      H5     C5     .      .
 HBH      C4     C5     C3     .
 HBH      H4     C4     .      .
 HBH      C3     C4     C2     .
 HBH      C2     C3     H21    .
 HBH      H22A   C2     .      .
 HBH      H21    C2     .      END
 HBH      C1     C2     .    ADD
 HBH      C3     C8     .    ADD
 HBH      C35    C36    .    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
 HBH      C1     C2        single      1.524    0.020
 HBH      N22    C1        single      1.450    0.020
 HBH      C1     C23       single      1.524    0.020
 HBH      H1     C1        single      1.099    0.020
 HBH      C2     C3        single      1.511    0.020
 HBH      H21    C2        single      1.092    0.020
 HBH      H22A   C2        single      1.092    0.020
 HBH      C3     C8        double      1.390    0.020
 HBH      C3     C4        single      1.390    0.020
 HBH      C8     C7        single      1.390    0.020
 HBH      C7     C6        double      1.390    0.020
 HBH      H7     C7        single      1.083    0.020
 HBH      H8     C8        single      1.083    0.020
 HBH      C10    C11       single      1.524    0.020
 HBH      O9     C10       single      1.426    0.020
 HBH      H101   C10       single      1.092    0.020
 HBH      H102   C10       single      1.092    0.020
 HBH      C11    C12       single      1.524    0.020
 HBH      H111   C11       single      1.092    0.020
 HBH      H112   C11       single      1.092    0.020
 HBH      C12    C13       single      1.510    0.020
 HBH      H121   C12       single      1.092    0.020
 HBH      H122   C12       single      1.092    0.020
 HBH      O14    C13       double      1.220    0.020
 HBH      C13    N15       single      1.330    0.020
 HBH      C16    C20       single      1.500    0.020
 HBH      N15    C16       single      1.450    0.020
 HBH      C17    C16       single      1.524    0.020
 HBH      H16    C16       single      1.099    0.020
 HBH      O21    C20       double      1.220    0.020
 HBH      C20    N22       single      1.330    0.020
 HBH      C27    N26       single      1.455    0.020
 HBH      C25    N26       single      1.455    0.020
 HBH      N26    S32       single      1.520    0.020
 HBH      C28    C27       single      1.524    0.020
 HBH      H271   C27       single      1.092    0.020
 HBH      H272   C27       single      1.092    0.020
 HBH      C30    C29       single      1.524    0.020
 HBH      H301   C30       single      1.059    0.020
 HBH      H302   C30       single      1.059    0.020
 HBH      H303   C30       single      1.059    0.020
 HBH      C31    C29       single      1.524    0.020
 HBH      H311   C31       single      1.059    0.020
 HBH      H312   C31       single      1.059    0.020
 HBH      H313   C31       single      1.059    0.020
 HBH      C35    S32       single      1.595    0.020
 HBH      C35    C36       double      1.390    0.020
 HBH      C40    C35       single      1.390    0.020
 HBH      C4     C5        double      1.390    0.020
 HBH      H4     C4        single      1.083    0.020
 HBH      C5     C6        single      1.390    0.020
 HBH      H5     C5        single      1.083    0.020
 HBH      C6     O9        single      1.370    0.020
 HBH      H15    N15       single      1.010    0.020
 HBH      C18    C17       single      1.510    0.020
 HBH      H171   C17       single      1.092    0.020
 HBH      H172   C17       single      1.092    0.020
 HBH      O19    C18       double      1.220    0.020
 HBH      N19    C18       single      1.332    0.020
 HBH      H191   N19       single      1.010    0.020
 HBH      H192   N19       single      1.010    0.020
 HBH      H22    N22       single      1.010    0.020
 HBH      O24    C23       single      1.432    0.020
 HBH      C23    C25       single      1.524    0.020
 HBH      H23    C23       single      1.099    0.020
 HBH      H24    O24       single      0.967    0.020
 HBH      H251   C25       single      1.092    0.020
 HBH      H252   C25       single      1.092    0.020
 HBH      C29    C28       single      1.524    0.020
 HBH      H281   C28       single      1.092    0.020
 HBH      H282   C28       single      1.092    0.020
 HBH      H29    C29       single      1.099    0.020
 HBH      O33    S32       double      1.436    0.020
 HBH      S32    O34       double      1.436    0.020
 HBH      C36    C37       single      1.390    0.020
 HBH      H36    C36       single      1.083    0.020
 HBH      C37    C38       double      1.390    0.020
 HBH      H37    C37       single      1.083    0.020
 HBH      C38    C39       single      1.390    0.020
 HBH      H38    C38       single      1.083    0.020
 HBH      C39    C40       double      1.390    0.020
 HBH      H39    C39       single      1.083    0.020
 HBH      H40    C40       single      1.083    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
 HBH      O34    S32    O33     109.500    3.000
 HBH      O34    S32    C35     109.500    3.000
 HBH      O34    S32    N26     109.500    3.000
 HBH      O33    S32    C35     109.500    3.000
 HBH      O33    S32    N26     109.500    3.000
 HBH      C35    S32    N26     109.500    3.000
 HBH      S32    C35    C40     120.000    3.000
 HBH      S32    C35    C36     120.000    3.000
 HBH      C40    C35    C36     120.000    3.000
 HBH      C35    C40    H40     120.000    3.000
 HBH      C35    C40    C39     120.000    3.000
 HBH      H40    C40    C39     120.000    3.000
 HBH      C40    C39    H39     120.000    3.000
 HBH      C40    C39    C38     120.000    3.000
 HBH      H39    C39    C38     120.000    3.000
 HBH      C39    C38    H38     120.000    3.000
 HBH      C39    C38    C37     120.000    3.000
 HBH      H38    C38    C37     120.000    3.000
 HBH      C38    C37    H37     120.000    3.000
 HBH      C38    C37    C36     120.000    3.000
 HBH      H37    C37    C36     120.000    3.000
 HBH      C37    C36    H36     120.000    3.000
 HBH      C37    C36    C35     120.000    3.000
 HBH      H36    C36    C35     120.000    3.000
 HBH      S32    N26    C27     120.000    3.000
 HBH      S32    N26    C25     120.000    3.000
 HBH      C27    N26    C25     120.000    3.000
 HBH      N26    C27    H271    109.470    3.000
 HBH      N26    C27    H272    109.470    3.000
 HBH      N26    C27    C28     105.000    3.000
 HBH      H271   C27    H272    107.900    3.000
 HBH      H271   C27    C28     109.470    3.000
 HBH      H272   C27    C28     109.470    3.000
 HBH      C27    C28    H281    109.470    3.000
 HBH      C27    C28    H282    109.470    3.000
 HBH      C27    C28    C29     111.000    3.000
 HBH      H281   C28    H282    107.900    3.000
 HBH      H281   C28    C29     109.470    3.000
 HBH      H282   C28    C29     109.470    3.000
 HBH      C28    C29    H29     108.340    3.000
 HBH      C28    C29    C31     111.000    3.000
 HBH      C28    C29    C30     111.000    3.000
 HBH      H29    C29    C31     108.340    3.000
 HBH      H29    C29    C30     108.340    3.000
 HBH      C31    C29    C30     111.000    3.000
 HBH      C29    C31    H313    109.470    3.000
 HBH      C29    C31    H312    109.470    3.000
 HBH      C29    C31    H311    109.470    3.000
 HBH      H313   C31    H312    109.470    3.000
 HBH      H313   C31    H311    109.470    3.000
 HBH      H312   C31    H311    109.470    3.000
 HBH      C29    C30    H303    109.470    3.000
 HBH      C29    C30    H302    109.470    3.000
 HBH      C29    C30    H301    109.470    3.000
 HBH      H303   C30    H302    109.470    3.000
 HBH      H303   C30    H301    109.470    3.000
 HBH      H302   C30    H301    109.470    3.000
 HBH      N26    C25    H251    109.470    3.000
 HBH      N26    C25    H252    109.470    3.000
 HBH      N26    C25    C23     105.000    3.000
 HBH      H251   C25    H252    107.900    3.000
 HBH      H251   C25    C23     109.470    3.000
 HBH      H252   C25    C23     109.470    3.000
 HBH      C25    C23    H23     108.340    3.000
 HBH      C25    C23    O24     109.470    3.000
 HBH      C25    C23    C1      111.000    3.000
 HBH      H23    C23    O24     109.470    3.000
 HBH      H23    C23    C1      108.340    3.000
 HBH      O24    C23    C1      109.470    3.000
 HBH      C23    O24    H24     109.470    3.000
 HBH      C23    C1     H1      108.340    3.000
 HBH      C23    C1     N22     110.000    3.000
 HBH      C23    C1     C2      111.000    3.000
 HBH      H1     C1     N22     108.550    3.000
 HBH      H1     C1     C2      108.340    3.000
 HBH      N22    C1     C2      110.000    3.000
 HBH      C1     N22    H22     118.500    3.000
 HBH      C1     N22    C20     121.500    3.000
 HBH      H22    N22    C20     120.000    3.000
 HBH      N22    C20    O21     123.000    3.000
 HBH      N22    C20    C16     116.500    3.000
 HBH      O21    C20    C16     120.500    3.000
 HBH      C20    C16    H16     108.810    3.000
 HBH      C20    C16    C17     109.470    3.000
 HBH      C20    C16    N15     111.600    3.000
 HBH      H16    C16    C17     108.340    3.000
 HBH      H16    C16    N15     108.550    3.000
 HBH      C17    C16    N15     110.000    3.000
 HBH      C16    C17    H171    109.470    3.000
 HBH      C16    C17    H172    109.470    3.000
 HBH      C16    C17    C18     109.470    3.000
 HBH      H171   C17    H172    107.900    3.000
 HBH      H171   C17    C18     109.470    3.000
 HBH      H172   C17    C18     109.470    3.000
 HBH      C17    C18    N19     116.500    3.000
 HBH      C17    C18    O19     120.500    3.000
 HBH      N19    C18    O19     123.000    3.000
 HBH      C18    N19    H192    120.000    3.000
 HBH      C18    N19    H191    120.000    3.000
 HBH      H192   N19    H191    120.000    3.000
 HBH      C16    N15    H15     118.500    3.000
 HBH      C16    N15    C13     121.500    3.000
 HBH      H15    N15    C13     120.000    3.000
 HBH      N15    C13    O14     123.000    3.000
 HBH      N15    C13    C12     116.500    3.000
 HBH      O14    C13    C12     120.500    3.000
 HBH      C13    C12    H121    109.470    3.000
 HBH      C13    C12    H122    109.470    3.000
 HBH      C13    C12    C11     109.470    3.000
 HBH      H121   C12    H122    107.900    3.000
 HBH      H121   C12    C11     109.470    3.000
 HBH      H122   C12    C11     109.470    3.000
 HBH      C12    C11    H111    109.470    3.000
 HBH      C12    C11    H112    109.470    3.000
 HBH      C12    C11    C10     111.000    3.000
 HBH      H111   C11    H112    107.900    3.000
 HBH      H111   C11    C10     109.470    3.000
 HBH      H112   C11    C10     109.470    3.000
 HBH      C11    C10    H101    109.470    3.000
 HBH      C11    C10    H102    109.470    3.000
 HBH      C11    C10    O9      109.470    3.000
 HBH      H101   C10    H102    107.900    3.000
 HBH      H101   C10    O9      109.470    3.000
 HBH      H102   C10    O9      109.470    3.000
 HBH      C10    O9     C6      120.000    3.000
 HBH      O9     C6     C7      120.000    3.000
 HBH      O9     C6     C5      120.000    3.000
 HBH      C7     C6     C5      120.000    3.000
 HBH      C6     C7     H7      120.000    3.000
 HBH      C6     C7     C8      120.000    3.000
 HBH      H7     C7     C8      120.000    3.000
 HBH      C7     C8     H8      120.000    3.000
 HBH      C7     C8     C3      120.000    3.000
 HBH      H8     C8     C3      120.000    3.000
 HBH      C6     C5     H5      120.000    3.000
 HBH      C6     C5     C4      120.000    3.000
 HBH      H5     C5     C4      120.000    3.000
 HBH      C5     C4     H4      120.000    3.000
 HBH      C5     C4     C3      120.000    3.000
 HBH      H4     C4     C3      120.000    3.000
 HBH      C4     C3     C2      120.000    3.000
 HBH      C4     C3     C8      120.000    3.000
 HBH      C2     C3     C8      120.000    3.000
 HBH      C3     C2     H22A    109.470    3.000
 HBH      C3     C2     H21     109.470    3.000
 HBH      C3     C2     C1      109.470    3.000
 HBH      H22A   C2     H21     107.900    3.000
 HBH      H22A   C2     C1      109.470    3.000
 HBH      H21    C2     C1      109.470    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
 HBH      var_1    O34    S32    C35    C40       22.340   20.000   1
 HBH      CONST_1  S32    C35    C36    C37      180.000    0.000   0
 HBH      CONST_2  S32    C35    C40    C39      180.000    0.000   0
 HBH      CONST_3  C35    C40    C39    C38        0.000    0.000   0
 HBH      CONST_4  C40    C39    C38    C37        0.000    0.000   0
 HBH      CONST_5  C39    C38    C37    C36        0.000    0.000   0
 HBH      CONST_6  C38    C37    C36    C35        0.000    0.000   0
 HBH      var_2    O34    S32    N26    C25      157.410   20.000   1
 HBH      var_3    S32    N26    C27    C28       94.999   20.000   1
 HBH      var_4    N26    C27    C28    C29     -174.696   20.000   3
 HBH      var_5    C27    C28    C29    C30      174.963   20.000   3
 HBH      var_6    C28    C29    C31    H311     -60.013   20.000   3
 HBH      var_7    C28    C29    C30    H301    -179.993   20.000   3
 HBH      var_8    S32    N26    C25    C23       94.724   20.000   1
 HBH      var_9    N26    C25    C23    C1      -174.811   20.000   3
 HBH      var_10   C25    C23    O24    H24       60.007   20.000   1
 HBH      var_11   C25    C23    C1     N22       60.123   20.000   3
 HBH      var_12   C23    C1     C2     C3      -145.630   20.000   3
 HBH      var_13   C23    C1     N22    C20     -101.358   20.000   3
 HBH      CONST_7  C1     N22    C20    C16      180.000    0.000   0
 HBH      var_14   N22    C20    C16    N15       93.271   20.000   3
 HBH      var_15   C20    C16    C17    C18      175.651   20.000   3
 HBH      var_16   C16    C17    C18    O19       -0.032   20.000   3
 HBH      CONST_8  C17    C18    N19    H191       0.000    0.000   0
 HBH      var_17   C20    C16    N15    C13     -130.617   20.000   3
 HBH      CONST_9  C16    N15    C13    C12      180.000    0.000   0
 HBH      var_18   N15    C13    C12    C11     -121.935   20.000   3
 HBH      var_19   C13    C12    C11    C10      109.302   20.000   3
 HBH      var_20   C12    C11    C10    O9      -141.605   20.000   3
 HBH      var_21   C11    C10    O9     C6        85.670   20.000   1
 HBH      var_22   C10    O9     C6     C5      -128.380   20.000   1
 HBH      CONST_10 O9     C6     C7     C8       180.000    0.000   0
 HBH      CONST_11 C6     C7     C8     C3         0.000    0.000   0
 HBH      CONST_12 O9     C6     C5     C4       180.000    0.000   0
 HBH      CONST_13 C6     C5     C4     C3         0.000    0.000   0
 HBH      CONST_14 C5     C4     C3     C2       180.000    0.000   0
 HBH      CONST_15 C4     C3     C8     C7         0.000    0.000   0
 HBH      var_23   C4     C3     C2     C1       107.829   20.000   2
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
 HBH      chir_01  C1     C2     N22    C23       positiv
 HBH      chir_02  C16    C20    N15    C17       negativ
 HBH      chir_03  C23    C1     O24    C25       positiv
 HBH      chir_04  C29    C30    C31    C28       negativ
 HBH      chir_05  S32    N26    C35    O33       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
 HBH      plan-1    C3        0.020
 HBH      plan-1    C2        0.020
 HBH      plan-1    C8        0.020
 HBH      plan-1    C4        0.020
 HBH      plan-1    C7        0.020
 HBH      plan-1    C5        0.020
 HBH      plan-1    C6        0.020
 HBH      plan-1    H7        0.020
 HBH      plan-1    H8        0.020
 HBH      plan-1    H4        0.020
 HBH      plan-1    H5        0.020
 HBH      plan-1    O9        0.020
 HBH      plan-2    C13       0.020
 HBH      plan-2    C12       0.020
 HBH      plan-2    O14       0.020
 HBH      plan-2    N15       0.020
 HBH      plan-2    H15       0.020
 HBH      plan-3    C20       0.020
 HBH      plan-3    C16       0.020
 HBH      plan-3    O21       0.020
 HBH      plan-3    N22       0.020
 HBH      plan-3    H22       0.020
 HBH      plan-4    N26       0.020
 HBH      plan-4    C27       0.020
 HBH      plan-4    C25       0.020
 HBH      plan-4    S32       0.020
 HBH      plan-5    C35       0.020
 HBH      plan-5    S32       0.020
 HBH      plan-5    C36       0.020
 HBH      plan-5    C40       0.020
 HBH      plan-5    C37       0.020
 HBH      plan-5    C38       0.020
 HBH      plan-5    C39       0.020
 HBH      plan-5    H36       0.020
 HBH      plan-5    H37       0.020
 HBH      plan-5    H38       0.020
 HBH      plan-5    H39       0.020
 HBH      plan-5    H40       0.020
 HBH      plan-6    N15       0.020
 HBH      plan-6    C13       0.020
 HBH      plan-6    C16       0.020
 HBH      plan-6    H15       0.020
 HBH      plan-7    C18       0.020
 HBH      plan-7    C17       0.020
 HBH      plan-7    O19       0.020
 HBH      plan-7    N19       0.020
 HBH      plan-7    H192      0.020
 HBH      plan-7    H191      0.020
 HBH      plan-8    N19       0.020
 HBH      plan-8    C18       0.020
 HBH      plan-8    H191      0.020
 HBH      plan-8    H192      0.020
 HBH      plan-9    N22       0.020
 HBH      plan-9    C1        0.020
 HBH      plan-9    C20       0.020
 HBH      plan-9    H22       0.020
# ------------------------------------------------------