File: AKP.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
AKP      AKP 'N-(PYRAZIN-2-YLCARBONYL)LEUCYLISOLEU' non-polymer       119  62 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AKP
#
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
 AKP           O7     O    OP       -0.666      0.000    0.000    0.000
 AKP           P1     P    P         0.000      0.000    0.000    0.000
 AKP           O8     O    OP       -0.666      0.000    0.000    0.000
 AKP           O10    O    OP       -0.666      0.000    0.000    0.000
 AKP           O6     O    O2        0.000      0.000    0.000    0.000
 AKP           C40    C    CR6       0.000      0.000    0.000    0.000
 AKP           C38    C    CR16      0.000      0.000    0.000    0.000
 AKP           H38    H    H         0.000      0.000    0.000    0.000
 AKP           C10    C    CR16      0.000      0.000    0.000    0.000
 AKP           H10    H    H         0.000      0.000    0.000    0.000
 AKP           C41    C    CR16      0.000      0.000    0.000    0.000
 AKP           H41    H    H         0.000      0.000    0.000    0.000
 AKP           C39    C    CR16      0.000      0.000    0.000    0.000
 AKP           H39    H    H         0.000      0.000    0.000    0.000
 AKP           C9     C    CR6       0.000      0.000    0.000    0.000
 AKP           C8     C    CH2       0.000      0.000    0.000    0.000
 AKP           H81    H    H         0.000      0.000    0.000    0.000
 AKP           H82    H    H         0.000      0.000    0.000    0.000
 AKP           C6     C    CH1       0.000      0.000    0.000    0.000
 AKP           H6     H    H         0.000      0.000    0.000    0.000
 AKP           C7     C    C         0.000      0.000    0.000    0.000
 AKP           O3     O    OC       -0.500      0.000    0.000    0.000
 AKP           O2     O    OC       -0.500      0.000    0.000    0.000
 AKP           N1     N    NH1       0.000      0.000    0.000    0.000
 AKP           HN1    H    H         0.000      0.000    0.000    0.000
 AKP           C11    C    C         0.000      0.000    0.000    0.000
 AKP           O5     O    O         0.000      0.000    0.000    0.000
 AKP           C2     C    CT        0.000      0.000    0.000    0.000
 AKP           O1     O    OH1       0.000      0.000    0.000    0.000
 AKP           HO1    H    H         0.000      0.000    0.000    0.000
 AKP           O15    O    OH1       0.000      0.000    0.000    0.000
 AKP           H15    H    H         0.000      0.000    0.000    0.000
 AKP           C1     C    CH1       0.000      0.000    0.000    0.000
 AKP           H1     H    H         0.000      0.000    0.000    0.000
 AKP           C3     C    CH2       0.000      0.000    0.000    0.000
 AKP           H31A   H    H         0.000      0.000    0.000    0.000
 AKP           H32    H    H         0.000      0.000    0.000    0.000
 AKP           C4     C    C1        0.000      0.000    0.000    0.000
 AKP           H4     H    H         0.000      0.000    0.000    0.000
 AKP           C5     C    C2        0.000      0.000    0.000    0.000
 AKP           H52    H    H         0.000      0.000    0.000    0.000
 AKP           H51    H    H         0.000      0.000    0.000    0.000
 AKP           N7     N    NH1       0.000      0.000    0.000    0.000
 AKP           HN7    H    H         0.000      0.000    0.000    0.000
 AKP           C26    C    C         0.000      0.000    0.000    0.000
 AKP           O14    O    O         0.000      0.000    0.000    0.000
 AKP           C25    C    CH1       0.000      0.000    0.000    0.000
 AKP           H25    H    H         0.000      0.000    0.000    0.000
 AKP           C27    C    CH2       0.000      0.000    0.000    0.000
 AKP           H271   H    H         0.000      0.000    0.000    0.000
 AKP           H272   H    H         0.000      0.000    0.000    0.000
 AKP           C31    C    CH1       0.000      0.000    0.000    0.000
 AKP           H31    H    H         0.000      0.000    0.000    0.000
 AKP           C33    C    CH2       0.000      0.000    0.000    0.000
 AKP           H331   H    H         0.000      0.000    0.000    0.000
 AKP           H332   H    H         0.000      0.000    0.000    0.000
 AKP           C35    C    CH2       0.000      0.000    0.000    0.000
 AKP           H351   H    H         0.000      0.000    0.000    0.000
 AKP           H352   H    H         0.000      0.000    0.000    0.000
 AKP           C36    C    CH2       0.000      0.000    0.000    0.000
 AKP           H361   H    H         0.000      0.000    0.000    0.000
 AKP           H362   H    H         0.000      0.000    0.000    0.000
 AKP           C34    C    CH2       0.000      0.000    0.000    0.000
 AKP           H341   H    H         0.000      0.000    0.000    0.000
 AKP           H342   H    H         0.000      0.000    0.000    0.000
 AKP           C32    C    CH2       0.000      0.000    0.000    0.000
 AKP           H322   H    H         0.000      0.000    0.000    0.000
 AKP           H321   H    H         0.000      0.000    0.000    0.000
 AKP           N6     N    NH1       0.000      0.000    0.000    0.000
 AKP           HN6    H    H         0.000      0.000    0.000    0.000
 AKP           C21    C    C         0.000      0.000    0.000    0.000
 AKP           O13    O    O         0.000      0.000    0.000    0.000
 AKP           C20    C    CH1       0.000      0.000    0.000    0.000
 AKP           H20    H    H         0.000      0.000    0.000    0.000
 AKP           C22    C    CH1       0.000      0.000    0.000    0.000
 AKP           H22    H    H         0.000      0.000    0.000    0.000
 AKP           C24    C    CH2       0.000      0.000    0.000    0.000
 AKP           H241   H    H         0.000      0.000    0.000    0.000
 AKP           H242   H    H         0.000      0.000    0.000    0.000
 AKP           C30    C    CH3       0.000      0.000    0.000    0.000
 AKP           H303   H    H         0.000      0.000    0.000    0.000
 AKP           H302   H    H         0.000      0.000    0.000    0.000
 AKP           H301   H    H         0.000      0.000    0.000    0.000
 AKP           C23    C    CH3       0.000      0.000    0.000    0.000
 AKP           H233   H    H         0.000      0.000    0.000    0.000
 AKP           H232   H    H         0.000      0.000    0.000    0.000
 AKP           H231   H    H         0.000      0.000    0.000    0.000
 AKP           N5     N    NH1       0.000      0.000    0.000    0.000
 AKP           HN5    H    H         0.000      0.000    0.000    0.000
 AKP           C17    C    C         0.000      0.000    0.000    0.000
 AKP           O12    O    O         0.000      0.000    0.000    0.000
 AKP           C16    C    CH1       0.000      0.000    0.000    0.000
 AKP           H16    H    H         0.000      0.000    0.000    0.000
 AKP           C18    C    CH2       0.000      0.000    0.000    0.000
 AKP           H181   H    H         0.000      0.000    0.000    0.000
 AKP           H182   H    H         0.000      0.000    0.000    0.000
 AKP           C19    C    CH1       0.000      0.000    0.000    0.000
 AKP           H19    H    H         0.000      0.000    0.000    0.000
 AKP           C29    C    CH3       0.000      0.000    0.000    0.000
 AKP           H293   H    H         0.000      0.000    0.000    0.000
 AKP           H292   H    H         0.000      0.000    0.000    0.000
 AKP           H291   H    H         0.000      0.000    0.000    0.000
 AKP           C28    C    CH3       0.000      0.000    0.000    0.000
 AKP           H283   H    H         0.000      0.000    0.000    0.000
 AKP           H282   H    H         0.000      0.000    0.000    0.000
 AKP           H281   H    H         0.000      0.000    0.000    0.000
 AKP           N4     N    NH1       0.000      0.000    0.000    0.000
 AKP           HN4    H    H         0.000      0.000    0.000    0.000
 AKP           C15    C    C         0.000      0.000    0.000    0.000
 AKP           O9     O    O         0.000      0.000    0.000    0.000
 AKP           C14    C    CR6       0.000      0.000    0.000    0.000
 AKP           C13    C    CR16      0.000      0.000    0.000    0.000
 AKP           H13    H    H         0.000      0.000    0.000    0.000
 AKP           N3     N    NRD6      0.000      0.000    0.000    0.000
 AKP           N2     N    NRD6      0.000      0.000    0.000    0.000
 AKP           C37    C    CR16      0.000      0.000    0.000    0.000
 AKP           H37    H    H         0.000      0.000    0.000    0.000
 AKP           C12    C    CR16      0.000      0.000    0.000    0.000
 AKP           H12    H    H         0.000      0.000    0.000    0.000
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
 AKP      O7     n/a    P1     START
 AKP      P1     O7     O6     .
 AKP      O8     P1     .      .
 AKP      O10    P1     .      .
 AKP      O6     P1     C40    .
 AKP      C40    O6     C41    .
 AKP      C38    C40    C10    .
 AKP      H38    C38    .      .
 AKP      C10    C38    H10    .
 AKP      H10    C10    .      .
 AKP      C41    C40    C39    .
 AKP      H41    C41    .      .
 AKP      C39    C41    C9     .
 AKP      H39    C39    .      .
 AKP      C9     C39    C8     .
 AKP      C8     C9     C6     .
 AKP      H81    C8     .      .
 AKP      H82    C8     .      .
 AKP      C6     C8     N1     .
 AKP      H6     C6     .      .
 AKP      C7     C6     O2     .
 AKP      O3     C7     .      .
 AKP      O2     C7     .      .
 AKP      N1     C6     C11    .
 AKP      HN1    N1     .      .
 AKP      C11    N1     C2     .
 AKP      O5     C11    .      .
 AKP      C2     C11    C1     .
 AKP      O1     C2     HO1    .
 AKP      HO1    O1     .      .
 AKP      O15    C2     H15    .
 AKP      H15    O15    .      .
 AKP      C1     C2     N7     .
 AKP      H1     C1     .      .
 AKP      C3     C1     C4     .
 AKP      H31A   C3     .      .
 AKP      H32    C3     .      .
 AKP      C4     C3     C5     .
 AKP      H4     C4     .      .
 AKP      C5     C4     H51    .
 AKP      H52    C5     .      .
 AKP      H51    C5     .      .
 AKP      N7     C1     C26    .
 AKP      HN7    N7     .      .
 AKP      C26    N7     C25    .
 AKP      O14    C26    .      .
 AKP      C25    C26    N6     .
 AKP      H25    C25    .      .
 AKP      C27    C25    C31    .
 AKP      H271   C27    .      .
 AKP      H272   C27    .      .
 AKP      C31    C27    C33    .
 AKP      H31    C31    .      .
 AKP      C33    C31    C35    .
 AKP      H331   C33    .      .
 AKP      H332   C33    .      .
 AKP      C35    C33    C36    .
 AKP      H351   C35    .      .
 AKP      H352   C35    .      .
 AKP      C36    C35    C34    .
 AKP      H361   C36    .      .
 AKP      H362   C36    .      .
 AKP      C34    C36    C32    .
 AKP      H341   C34    .      .
 AKP      H342   C34    .      .
 AKP      C32    C34    H321   .
 AKP      H322   C32    .      .
 AKP      H321   C32    .      .
 AKP      N6     C25    C21    .
 AKP      HN6    N6     .      .
 AKP      C21    N6     C20    .
 AKP      O13    C21    .      .
 AKP      C20    C21    N5     .
 AKP      H20    C20    .      .
 AKP      C22    C20    C23    .
 AKP      H22    C22    .      .
 AKP      C24    C22    C30    .
 AKP      H241   C24    .      .
 AKP      H242   C24    .      .
 AKP      C30    C24    H301   .
 AKP      H303   C30    .      .
 AKP      H302   C30    .      .
 AKP      H301   C30    .      .
 AKP      C23    C22    H231   .
 AKP      H233   C23    .      .
 AKP      H232   C23    .      .
 AKP      H231   C23    .      .
 AKP      N5     C20    C17    .
 AKP      HN5    N5     .      .
 AKP      C17    N5     C16    .
 AKP      O12    C17    .      .
 AKP      C16    C17    N4     .
 AKP      H16    C16    .      .
 AKP      C18    C16    C19    .
 AKP      H181   C18    .      .
 AKP      H182   C18    .      .
 AKP      C19    C18    C28    .
 AKP      H19    C19    .      .
 AKP      C29    C19    H291   .
 AKP      H293   C29    .      .
 AKP      H292   C29    .      .
 AKP      H291   C29    .      .
 AKP      C28    C19    H281   .
 AKP      H283   C28    .      .
 AKP      H282   C28    .      .
 AKP      H281   C28    .      .
 AKP      N4     C16    C15    .
 AKP      HN4    N4     .      .
 AKP      C15    N4     C14    .
 AKP      O9     C15    .      .
 AKP      C14    C15    N2     .
 AKP      C13    C14    N3     .
 AKP      H13    C13    .      .
 AKP      N3     C13    .      .
 AKP      N2     C14    C37    .
 AKP      C37    N2     C12    .
 AKP      H37    C37    .      .
 AKP      C12    C37    H12    .
 AKP      H12    C12    .      END
 AKP      C9     C10    .    ADD
 AKP      C12    N3     .    ADD
 AKP      C31    C32    .    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
 AKP      C1     C2        single      1.524    0.020
 AKP      C3     C1        single      1.524    0.020
 AKP      N7     C1        single      1.450    0.020
 AKP      H1     C1        single      1.099    0.020
 AKP      O1     C2        single      1.432    0.020
 AKP      C2     C11       single      1.507    0.020
 AKP      O15    C2        single      1.432    0.020
 AKP      HO1    O1        single      0.967    0.020
 AKP      C4     C3        single      1.510    0.020
 AKP      H31A   C3        single      1.092    0.020
 AKP      H32    C3        single      1.092    0.020
 AKP      C5     C4        double      1.320    0.020
 AKP      H4     C4        single      1.077    0.020
 AKP      H51    C5        single      1.077    0.020
 AKP      H52    C5        single      1.077    0.020
 AKP      N1     C6        single      1.450    0.020
 AKP      C11    N1        single      1.330    0.020
 AKP      HN1    N1        single      1.010    0.020
 AKP      C7     C6        single      1.500    0.020
 AKP      C6     C8        single      1.524    0.020
 AKP      H6     C6        single      1.099    0.020
 AKP      O2     C7        deloc       1.250    0.020
 AKP      O3     C7        deloc       1.250    0.020
 AKP      C8     C9        single      1.511    0.020
 AKP      H81    C8        single      1.092    0.020
 AKP      H82    C8        single      1.092    0.020
 AKP      C9     C10       double      1.390    0.020
 AKP      C9     C39       single      1.390    0.020
 AKP      C10    C38       single      1.390    0.020
 AKP      H10    C10       single      1.083    0.020
 AKP      O5     C11       double      1.220    0.020
 AKP      C12    N3        single      1.337    0.020
 AKP      C12    C37       double      1.390    0.020
 AKP      H12    C12       single      1.083    0.020
 AKP      N3     C13       double      1.337    0.020
 AKP      C13    C14       single      1.390    0.020
 AKP      H13    C13       single      1.083    0.020
 AKP      C14    C15       single      1.500    0.020
 AKP      N2     C14       double      1.350    0.020
 AKP      O9     C15       double      1.220    0.020
 AKP      C15    N4        single      1.330    0.020
 AKP      N4     C16       single      1.450    0.020
 AKP      HN4    N4        single      1.010    0.020
 AKP      C16    C17       single      1.500    0.020
 AKP      C18    C16       single      1.524    0.020
 AKP      H16    C16       single      1.099    0.020
 AKP      O12    C17       double      1.220    0.020
 AKP      C17    N5        single      1.330    0.020
 AKP      C19    C18       single      1.524    0.020
 AKP      H181   C18       single      1.092    0.020
 AKP      H182   C18       single      1.092    0.020
 AKP      C28    C19       single      1.524    0.020
 AKP      C29    C19       single      1.524    0.020
 AKP      H19    C19       single      1.099    0.020
 AKP      N5     C20       single      1.450    0.020
 AKP      HN5    N5        single      1.010    0.020
 AKP      C20    C21       single      1.500    0.020
 AKP      C22    C20       single      1.524    0.020
 AKP      H20    C20       single      1.099    0.020
 AKP      O13    C21       double      1.220    0.020
 AKP      C21    N6        single      1.330    0.020
 AKP      C23    C22       single      1.524    0.020
 AKP      C24    C22       single      1.524    0.020
 AKP      H22    C22       single      1.099    0.020
 AKP      H231   C23       single      1.059    0.020
 AKP      H232   C23       single      1.059    0.020
 AKP      H233   C23       single      1.059    0.020
 AKP      C30    C24       single      1.513    0.020
 AKP      H241   C24       single      1.092    0.020
 AKP      H242   C24       single      1.092    0.020
 AKP      N6     C25       single      1.450    0.020
 AKP      HN6    N6        single      1.010    0.020
 AKP      C25    C26       single      1.500    0.020
 AKP      C27    C25       single      1.524    0.020
 AKP      H25    C25       single      1.099    0.020
 AKP      O14    C26       double      1.220    0.020
 AKP      C26    N7        single      1.330    0.020
 AKP      C31    C27       single      1.524    0.020
 AKP      H271   C27       single      1.092    0.020
 AKP      H272   C27       single      1.092    0.020
 AKP      HN7    N7        single      1.010    0.020
 AKP      H281   C28       single      1.059    0.020
 AKP      H282   C28       single      1.059    0.020
 AKP      H283   C28       single      1.059    0.020
 AKP      H291   C29       single      1.059    0.020
 AKP      H292   C29       single      1.059    0.020
 AKP      H293   C29       single      1.059    0.020
 AKP      H301   C30       single      1.059    0.020
 AKP      H302   C30       single      1.059    0.020
 AKP      H303   C30       single      1.059    0.020
 AKP      C31    C32       single      1.524    0.020
 AKP      C33    C31       single      1.524    0.020
 AKP      H31    C31       single      1.099    0.020
 AKP      C32    C34       single      1.524    0.020
 AKP      H321   C32       single      1.092    0.020
 AKP      H322   C32       single      1.092    0.020
 AKP      C35    C33       single      1.524    0.020
 AKP      H331   C33       single      1.092    0.020
 AKP      H332   C33       single      1.092    0.020
 AKP      C34    C36       single      1.524    0.020
 AKP      H341   C34       single      1.092    0.020
 AKP      H342   C34       single      1.092    0.020
 AKP      C36    C35       single      1.524    0.020
 AKP      H351   C35       single      1.092    0.020
 AKP      H352   C35       single      1.092    0.020
 AKP      H361   C36       single      1.092    0.020
 AKP      H362   C36       single      1.092    0.020
 AKP      C37    N2        single      1.337    0.020
 AKP      H37    C37       single      1.083    0.020
 AKP      C39    C41       double      1.390    0.020
 AKP      H39    C39       single      1.083    0.020
 AKP      C38    C40       double      1.390    0.020
 AKP      H38    C38       single      1.083    0.020
 AKP      C41    C40       single      1.390    0.020
 AKP      C40    O6        single      1.370    0.020
 AKP      H41    C41       single      1.083    0.020
 AKP      O6     P1        single      1.610    0.020
 AKP      O8     P1        deloc       1.510    0.020
 AKP      O10    P1        deloc       1.510    0.020
 AKP      P1     O7        deloc       1.510    0.020
 AKP      H15    O15       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
 AKP      O7     P1     O8      119.900    3.000
 AKP      O7     P1     O10     119.900    3.000
 AKP      O7     P1     O6      108.200    3.000
 AKP      O8     P1     O10     119.900    3.000
 AKP      O8     P1     O6      108.200    3.000
 AKP      O10    P1     O6      108.200    3.000
 AKP      P1     O6     C40     120.000    3.000
 AKP      O6     C40    C38     120.000    3.000
 AKP      O6     C40    C41     120.000    3.000
 AKP      C38    C40    C41     120.000    3.000
 AKP      C40    C38    H38     120.000    3.000
 AKP      C40    C38    C10     120.000    3.000
 AKP      H38    C38    C10     120.000    3.000
 AKP      C38    C10    H10     120.000    3.000
 AKP      C38    C10    C9      120.000    3.000
 AKP      H10    C10    C9      120.000    3.000
 AKP      C40    C41    H41     120.000    3.000
 AKP      C40    C41    C39     120.000    3.000
 AKP      H41    C41    C39     120.000    3.000
 AKP      C41    C39    H39     120.000    3.000
 AKP      C41    C39    C9      120.000    3.000
 AKP      H39    C39    C9      120.000    3.000
 AKP      C39    C9     C8      120.000    3.000
 AKP      C39    C9     C10     120.000    3.000
 AKP      C8     C9     C10     120.000    3.000
 AKP      C9     C8     H81     109.470    3.000
 AKP      C9     C8     H82     109.470    3.000
 AKP      C9     C8     C6      109.470    3.000
 AKP      H81    C8     H82     107.900    3.000
 AKP      H81    C8     C6      109.470    3.000
 AKP      H82    C8     C6      109.470    3.000
 AKP      C8     C6     H6      108.340    3.000
 AKP      C8     C6     C7      109.470    3.000
 AKP      C8     C6     N1      110.000    3.000
 AKP      H6     C6     C7      108.810    3.000
 AKP      H6     C6     N1      108.550    3.000
 AKP      C7     C6     N1      111.600    3.000
 AKP      C6     C7     O3      118.500    3.000
 AKP      C6     C7     O2      118.500    3.000
 AKP      O3     C7     O2      123.000    3.000
 AKP      C6     N1     HN1     118.500    3.000
 AKP      C6     N1     C11     121.500    3.000
 AKP      HN1    N1     C11     120.000    3.000
 AKP      N1     C11    O5      123.000    3.000
 AKP      N1     C11    C2      116.500    3.000
 AKP      O5     C11    C2      120.500    3.000
 AKP      C11    C2     O1      109.470    3.000
 AKP      C11    C2     O15     109.470    3.000
 AKP      C11    C2     C1      109.470    3.000
 AKP      O1     C2     O15     109.470    3.000
 AKP      O1     C2     C1      109.470    3.000
 AKP      O15    C2     C1      109.470    3.000
 AKP      C2     O1     HO1     109.470    3.000
 AKP      C2     O15    H15     109.470    3.000
 AKP      C2     C1     H1      108.340    3.000
 AKP      C2     C1     C3      111.000    3.000
 AKP      C2     C1     N7      110.000    3.000
 AKP      H1     C1     C3      108.340    3.000
 AKP      H1     C1     N7      108.550    3.000
 AKP      C3     C1     N7      110.000    3.000
 AKP      C1     C3     H31A    109.470    3.000
 AKP      C1     C3     H32     109.470    3.000
 AKP      C1     C3     C4      109.470    3.000
 AKP      H31A   C3     H32     107.900    3.000
 AKP      H31A   C3     C4      109.470    3.000
 AKP      H32    C3     C4      109.470    3.000
 AKP      C3     C4     H4      120.000    3.000
 AKP      C3     C4     C5      120.000    3.000
 AKP      H4     C4     C5      120.000    3.000
 AKP      C4     C5     H52     120.000    3.000
 AKP      C4     C5     H51     120.000    3.000
 AKP      H52    C5     H51     120.000    3.000
 AKP      C1     N7     HN7     118.500    3.000
 AKP      C1     N7     C26     121.500    3.000
 AKP      HN7    N7     C26     120.000    3.000
 AKP      N7     C26    O14     123.000    3.000
 AKP      N7     C26    C25     116.500    3.000
 AKP      O14    C26    C25     120.500    3.000
 AKP      C26    C25    H25     108.810    3.000
 AKP      C26    C25    C27     109.470    3.000
 AKP      C26    C25    N6      111.600    3.000
 AKP      H25    C25    C27     108.340    3.000
 AKP      H25    C25    N6      108.550    3.000
 AKP      C27    C25    N6      110.000    3.000
 AKP      C25    C27    H271    109.470    3.000
 AKP      C25    C27    H272    109.470    3.000
 AKP      C25    C27    C31     111.000    3.000
 AKP      H271   C27    H272    107.900    3.000
 AKP      H271   C27    C31     109.470    3.000
 AKP      H272   C27    C31     109.470    3.000
 AKP      C27    C31    H31     108.340    3.000
 AKP      C27    C31    C33     109.470    3.000
 AKP      C27    C31    C32     109.470    3.000
 AKP      H31    C31    C33     108.340    3.000
 AKP      H31    C31    C32     108.340    3.000
 AKP      C33    C31    C32     109.470    3.000
 AKP      C31    C33    H331    109.470    3.000
 AKP      C31    C33    H332    109.470    3.000
 AKP      C31    C33    C35     111.000    3.000
 AKP      H331   C33    H332    107.900    3.000
 AKP      H331   C33    C35     109.470    3.000
 AKP      H332   C33    C35     109.470    3.000
 AKP      C33    C35    H351    109.470    3.000
 AKP      C33    C35    H352    109.470    3.000
 AKP      C33    C35    C36     111.000    3.000
 AKP      H351   C35    H352    107.900    3.000
 AKP      H351   C35    C36     109.470    3.000
 AKP      H352   C35    C36     109.470    3.000
 AKP      C35    C36    H361    109.470    3.000
 AKP      C35    C36    H362    109.470    3.000
 AKP      C35    C36    C34     111.000    3.000
 AKP      H361   C36    H362    107.900    3.000
 AKP      H361   C36    C34     109.470    3.000
 AKP      H362   C36    C34     109.470    3.000
 AKP      C36    C34    H341    109.470    3.000
 AKP      C36    C34    H342    109.470    3.000
 AKP      C36    C34    C32     111.000    3.000
 AKP      H341   C34    H342    107.900    3.000
 AKP      H341   C34    C32     109.470    3.000
 AKP      H342   C34    C32     109.470    3.000
 AKP      C34    C32    H322    109.470    3.000
 AKP      C34    C32    H321    109.470    3.000
 AKP      C34    C32    C31     111.000    3.000
 AKP      H322   C32    H321    107.900    3.000
 AKP      H322   C32    C31     109.470    3.000
 AKP      H321   C32    C31     109.470    3.000
 AKP      C25    N6     HN6     118.500    3.000
 AKP      C25    N6     C21     121.500    3.000
 AKP      HN6    N6     C21     120.000    3.000
 AKP      N6     C21    O13     123.000    3.000
 AKP      N6     C21    C20     116.500    3.000
 AKP      O13    C21    C20     120.500    3.000
 AKP      C21    C20    H20     108.810    3.000
 AKP      C21    C20    C22     109.470    3.000
 AKP      C21    C20    N5      111.600    3.000
 AKP      H20    C20    C22     108.340    3.000
 AKP      H20    C20    N5      108.550    3.000
 AKP      C22    C20    N5      110.000    3.000
 AKP      C20    C22    H22     108.340    3.000
 AKP      C20    C22    C24     111.000    3.000
 AKP      C20    C22    C23     111.000    3.000
 AKP      H22    C22    C24     108.340    3.000
 AKP      H22    C22    C23     108.340    3.000
 AKP      C24    C22    C23     111.000    3.000
 AKP      C22    C24    H241    109.470    3.000
 AKP      C22    C24    H242    109.470    3.000
 AKP      C22    C24    C30     111.000    3.000
 AKP      H241   C24    H242    107.900    3.000
 AKP      H241   C24    C30     109.470    3.000
 AKP      H242   C24    C30     109.470    3.000
 AKP      C24    C30    H303    109.470    3.000
 AKP      C24    C30    H302    109.470    3.000
 AKP      C24    C30    H301    109.470    3.000
 AKP      H303   C30    H302    109.470    3.000
 AKP      H303   C30    H301    109.470    3.000
 AKP      H302   C30    H301    109.470    3.000
 AKP      C22    C23    H233    109.470    3.000
 AKP      C22    C23    H232    109.470    3.000
 AKP      C22    C23    H231    109.470    3.000
 AKP      H233   C23    H232    109.470    3.000
 AKP      H233   C23    H231    109.470    3.000
 AKP      H232   C23    H231    109.470    3.000
 AKP      C20    N5     HN5     118.500    3.000
 AKP      C20    N5     C17     121.500    3.000
 AKP      HN5    N5     C17     120.000    3.000
 AKP      N5     C17    O12     123.000    3.000
 AKP      N5     C17    C16     116.500    3.000
 AKP      O12    C17    C16     120.500    3.000
 AKP      C17    C16    H16     108.810    3.000
 AKP      C17    C16    C18     109.470    3.000
 AKP      C17    C16    N4      111.600    3.000
 AKP      H16    C16    C18     108.340    3.000
 AKP      H16    C16    N4      108.550    3.000
 AKP      C18    C16    N4      110.000    3.000
 AKP      C16    C18    H181    109.470    3.000
 AKP      C16    C18    H182    109.470    3.000
 AKP      C16    C18    C19     111.000    3.000
 AKP      H181   C18    H182    107.900    3.000
 AKP      H181   C18    C19     109.470    3.000
 AKP      H182   C18    C19     109.470    3.000
 AKP      C18    C19    H19     108.340    3.000
 AKP      C18    C19    C29     111.000    3.000
 AKP      C18    C19    C28     111.000    3.000
 AKP      H19    C19    C29     108.340    3.000
 AKP      H19    C19    C28     108.340    3.000
 AKP      C29    C19    C28     111.000    3.000
 AKP      C19    C29    H293    109.470    3.000
 AKP      C19    C29    H292    109.470    3.000
 AKP      C19    C29    H291    109.470    3.000
 AKP      H293   C29    H292    109.470    3.000
 AKP      H293   C29    H291    109.470    3.000
 AKP      H292   C29    H291    109.470    3.000
 AKP      C19    C28    H283    109.470    3.000
 AKP      C19    C28    H282    109.470    3.000
 AKP      C19    C28    H281    109.470    3.000
 AKP      H283   C28    H282    109.470    3.000
 AKP      H283   C28    H281    109.470    3.000
 AKP      H282   C28    H281    109.470    3.000
 AKP      C16    N4     HN4     118.500    3.000
 AKP      C16    N4     C15     121.500    3.000
 AKP      HN4    N4     C15     120.000    3.000
 AKP      N4     C15    O9      123.000    3.000
 AKP      N4     C15    C14     120.000    3.000
 AKP      O9     C15    C14     120.500    3.000
 AKP      C15    C14    C13     120.000    3.000
 AKP      C15    C14    N2      120.000    3.000
 AKP      C13    C14    N2      120.000    3.000
 AKP      C14    C13    H13     120.000    3.000
 AKP      C14    C13    N3      120.000    3.000
 AKP      H13    C13    N3      120.000    3.000
 AKP      C13    N3     C12     120.000    3.000
 AKP      C14    N2     C37     120.000    3.000
 AKP      N2     C37    H37     120.000    3.000
 AKP      N2     C37    C12     120.000    3.000
 AKP      H37    C37    C12     120.000    3.000
 AKP      C37    C12    H12     120.000    3.000
 AKP      C37    C12    N3      120.000    3.000
 AKP      H12    C12    N3      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
 AKP      var_1    O7     P1     O6     C40        0.000   20.000   1
 AKP      var_2    P1     O6     C40    C41        0.000   20.000   1
 AKP      CONST_1  O6     C40    C38    C10        0.000    0.000   0
 AKP      CONST_2  C40    C38    C10    C9         0.000    0.000   0
 AKP      CONST_3  O6     C40    C41    C39        0.000    0.000   0
 AKP      CONST_4  C40    C41    C39    C9         0.000    0.000   0
 AKP      CONST_5  C41    C39    C9     C8         0.000    0.000   0
 AKP      CONST_6  C39    C9     C10    C38        0.000    0.000   0
 AKP      var_3    C39    C9     C8     C6         0.000   20.000   2
 AKP      var_4    C9     C8     C6     N1         0.000   20.000   3
 AKP      var_5    C8     C6     C7     O2         0.000   20.000   3
 AKP      var_6    C8     C6     N1     C11        0.000   20.000   3
 AKP      CONST_7  C6     N1     C11    C2         0.000    0.000   0
 AKP      var_7    N1     C11    C2     C1         0.000   20.000   1
 AKP      var_8    C11    C2     O1     HO1        0.000   20.000   1
 AKP      var_9    C11    C2     O15    H15        0.000   20.000   1
 AKP      var_10   C11    C2     C1     N7         0.000   20.000   1
 AKP      var_11   C2     C1     C3     C4         0.000   20.000   3
 AKP      var_12   C1     C3     C4     C5         0.000   20.000   1
 AKP      CONST_8  C3     C4     C5     H51        0.000    0.000   0
 AKP      var_13   C2     C1     N7     C26        0.000   20.000   3
 AKP      CONST_9  C1     N7     C26    C25        0.000    0.000   0
 AKP      var_14   N7     C26    C25    N6         0.000   20.000   3
 AKP      var_15   C26    C25    C27    C31        0.000   20.000   3
 AKP      var_16   C25    C27    C31    C33        0.000   20.000   3
 AKP      var_17   C27    C31    C32    C34        0.000   20.000   3
 AKP      var_18   C27    C31    C33    C35        0.000   20.000   3
 AKP      var_19   C31    C33    C35    C36        0.000   20.000   3
 AKP      var_20   C33    C35    C36    C34        0.000   20.000   3
 AKP      var_21   C35    C36    C34    C32        0.000   20.000   3
 AKP      var_22   C36    C34    C32    C31        0.000   20.000   3
 AKP      var_23   C26    C25    N6     C21        0.000   20.000   3
 AKP      CONST_10 C25    N6     C21    C20        0.000    0.000   0
 AKP      var_24   N6     C21    C20    N5         0.000   20.000   3
 AKP      var_25   C21    C20    C22    C23        0.000   20.000   3
 AKP      var_26   C20    C22    C24    C30        0.000   20.000   3
 AKP      var_27   C22    C24    C30    H301       0.000   20.000   3
 AKP      var_28   C20    C22    C23    H231       0.000   20.000   3
 AKP      var_29   C21    C20    N5     C17        0.000   20.000   3
 AKP      CONST_11 C20    N5     C17    C16        0.000    0.000   0
 AKP      var_30   N5     C17    C16    N4         0.000   20.000   3
 AKP      var_31   C17    C16    C18    C19        0.000   20.000   3
 AKP      var_32   C16    C18    C19    C28        0.000   20.000   3
 AKP      var_33   C18    C19    C29    H291       0.000   20.000   3
 AKP      var_34   C18    C19    C28    H281       0.000   20.000   3
 AKP      var_35   C17    C16    N4     C15        0.000   20.000   3
 AKP      CONST_12 C16    N4     C15    C14        0.000    0.000   0
 AKP      var_36   N4     C15    C14    N2         0.000   20.000   1
 AKP      CONST_13 C15    C14    C13    N3         0.000    0.000   0
 AKP      CONST_14 C14    C13    N3     C12        0.000    0.000   0
 AKP      CONST_15 C15    C14    N2     C37        0.000    0.000   0
 AKP      CONST_16 C14    N2     C37    C12        0.000    0.000   0
 AKP      CONST_17 N2     C37    C12    N3         0.000    0.000   0
 AKP      CONST_18 C37    C12    N3     C13        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
 AKP      chir_01  C1     C2     C3     N7        positiv
 AKP      chir_02  C2     C1     O1     C11       positiv
 AKP      chir_03  C6     N1     C7     C8        positiv
 AKP      chir_04  C16    N4     C17    C18       positiv
 AKP      chir_05  C19    C18    C28    C29       positiv
 AKP      chir_06  C20    N5     C21    C22       positiv
 AKP      chir_07  C22    C20    C23    C24       positiv
 AKP      chir_08  C25    N6     C26    C27       positiv
 AKP      chir_09  C31    C27    C32    C33       positiv
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
 AKP      plan-1    C4        0.020
 AKP      plan-1    C3        0.020
 AKP      plan-1    C5        0.020
 AKP      plan-1    H4        0.020
 AKP      plan-1    H51       0.020
 AKP      plan-1    H52       0.020
 AKP      plan-2    N1        0.020
 AKP      plan-2    C6        0.020
 AKP      plan-2    C11       0.020
 AKP      plan-2    HN1       0.020
 AKP      plan-3    C7        0.020
 AKP      plan-3    C6        0.020
 AKP      plan-3    O2        0.020
 AKP      plan-3    O3        0.020
 AKP      plan-4    C9        0.020
 AKP      plan-4    C8        0.020
 AKP      plan-4    C10       0.020
 AKP      plan-4    C39       0.020
 AKP      plan-4    C38       0.020
 AKP      plan-4    C40       0.020
 AKP      plan-4    C41       0.020
 AKP      plan-4    H10       0.020
 AKP      plan-4    H39       0.020
 AKP      plan-4    H38       0.020
 AKP      plan-4    O6        0.020
 AKP      plan-4    H41       0.020
 AKP      plan-5    C11       0.020
 AKP      plan-5    C2        0.020
 AKP      plan-5    N1        0.020
 AKP      plan-5    O5        0.020
 AKP      plan-5    HN1       0.020
 AKP      plan-6    C12       0.020
 AKP      plan-6    N3        0.020
 AKP      plan-6    C37       0.020
 AKP      plan-6    H12       0.020
 AKP      plan-6    C13       0.020
 AKP      plan-6    C14       0.020
 AKP      plan-6    N2        0.020
 AKP      plan-6    H13       0.020
 AKP      plan-6    C15       0.020
 AKP      plan-6    H37       0.020
 AKP      plan-7    C15       0.020
 AKP      plan-7    C14       0.020
 AKP      plan-7    O9        0.020
 AKP      plan-7    N4        0.020
 AKP      plan-7    HN4       0.020
 AKP      plan-8    N4        0.020
 AKP      plan-8    C15       0.020
 AKP      plan-8    C16       0.020
 AKP      plan-8    HN4       0.020
 AKP      plan-9    C17       0.020
 AKP      plan-9    C16       0.020
 AKP      plan-9    O12       0.020
 AKP      plan-9    N5        0.020
 AKP      plan-9    HN5       0.020
 AKP      plan-10   N5        0.020
 AKP      plan-10   C17       0.020
 AKP      plan-10   C20       0.020
 AKP      plan-10   HN5       0.020
 AKP      plan-11   C21       0.020
 AKP      plan-11   C20       0.020
 AKP      plan-11   O13       0.020
 AKP      plan-11   N6        0.020
 AKP      plan-11   HN6       0.020
 AKP      plan-12   N6        0.020
 AKP      plan-12   C21       0.020
 AKP      plan-12   C25       0.020
 AKP      plan-12   HN6       0.020
 AKP      plan-13   C26       0.020
 AKP      plan-13   C25       0.020
 AKP      plan-13   O14       0.020
 AKP      plan-13   N7        0.020
 AKP      plan-13   HN7       0.020
 AKP      plan-14   N7        0.020
 AKP      plan-14   C1        0.020
 AKP      plan-14   C26       0.020
 AKP      plan-14   HN7       0.020
# ------------------------------------------------------