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
ACZ      ACZ 'CIS-AMICLENOMYCIN                   ' non-polymer        29  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACZ
#
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
 ACZ           O      O    OC       -0.500      0.000    0.000    0.000
 ACZ           C      C    C         0.000     -0.825    0.505    0.793
 ACZ           O2     O    OC       -0.500     -0.595    0.499    2.023
 ACZ           CA     C    CH1       0.000     -2.095    1.120    0.266
 ACZ           HCA    H    H         0.000     -2.412    1.934    0.932
 ACZ           N      N    NH2       0.000     -1.859    1.655   -1.080
 ACZ           HN2    H    H         0.000     -1.993    2.641   -1.269
 ACZ           HN1    H    H         0.000     -1.559    1.041   -1.829
 ACZ           CB     C    CH2       0.000     -3.191    0.056    0.206
 ACZ           HCB1   H    H         0.000     -3.366   -0.342    1.208
 ACZ           HCB2   H    H         0.000     -2.876   -0.754   -0.455
 ACZ           CX     C    CH2       0.000     -4.481    0.680   -0.328
 ACZ           HCX1   H    H         0.000     -4.303    1.078   -1.329
 ACZ           HCX2   H    H         0.000     -4.793    1.490    0.335
 ACZ           CG     C    CH1       0.000     -5.578   -0.384   -0.388
 ACZ           HCG    H    H         0.000     -5.761   -0.770    0.625
 ACZ           CD2    C    C1        0.000     -6.837    0.235   -0.912
 ACZ           HD22   H    H         0.000     -7.442    0.819   -0.239
 ACZ           CE2    C    C1        0.000     -7.231    0.098   -2.141
 ACZ           HE22   H    H         0.000     -8.148    0.575   -2.445
 ACZ           CD1    C    C1        0.000     -5.121   -1.510   -1.266
 ACZ           HD11   H    H         0.000     -4.437   -2.235   -0.861
 ACZ           CE1    C    C1        0.000     -5.516   -1.647   -2.495
 ACZ           HE11   H    H         0.000     -5.145   -2.483   -3.065
 ACZ           CZ     C    CH1       0.000     -6.465   -0.694   -3.156
 ACZ           HCZ    H    H         0.000     -7.171   -1.262   -3.777
 ACZ           NH     N    NH2       0.000     -5.704    0.226   -4.012
 ACZ           HNH2   H    H         0.000     -5.755    1.226   -3.860
 ACZ           HNH1   H    H         0.000     -5.122   -0.134   -4.760
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
 ACZ      O      n/a    C      START
 ACZ      C      O      CA     .
 ACZ      O2     C      .      .
 ACZ      CA     C      CB     .
 ACZ      HCA    CA     .      .
 ACZ      N      CA     HN1    .
 ACZ      HN2    N      .      .
 ACZ      HN1    N      .      .
 ACZ      CB     CA     CX     .
 ACZ      HCB1   CB     .      .
 ACZ      HCB2   CB     .      .
 ACZ      CX     CB     CG     .
 ACZ      HCX1   CX     .      .
 ACZ      HCX2   CX     .      .
 ACZ      CG     CX     CD1    .
 ACZ      HCG    CG     .      .
 ACZ      CD2    CG     CE2    .
 ACZ      HD22   CD2    .      .
 ACZ      CE2    CD2    HE22   .
 ACZ      HE22   CE2    .      .
 ACZ      CD1    CG     CE1    .
 ACZ      HD11   CD1    .      .
 ACZ      CE1    CD1    CZ     .
 ACZ      HE11   CE1    .      .
 ACZ      CZ     CE1    NH     .
 ACZ      HCZ    CZ     .      .
 ACZ      NH     CZ     HNH1   .
 ACZ      HNH2   NH     .      .
 ACZ      HNH1   NH     .      END
 ACZ      CZ     CE2    .    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
 ACZ      NH     CZ        single      1.450    0.020
 ACZ      HNH1   NH        single      1.010    0.020
 ACZ      HNH2   NH        single      1.010    0.020
 ACZ      CZ     CE2       single      1.510    0.020
 ACZ      CZ     CE1       single      1.510    0.020
 ACZ      HCZ    CZ        single      1.099    0.020
 ACZ      CE2    CD2       double      1.330    0.020
 ACZ      HE22   CE2       single      1.077    0.020
 ACZ      CD2    CG        single      1.510    0.020
 ACZ      HD22   CD2       single      1.077    0.020
 ACZ      CD1    CG        single      1.510    0.020
 ACZ      CG     CX        single      1.524    0.020
 ACZ      HCG    CG        single      1.099    0.020
 ACZ      CE1    CD1       double      1.330    0.020
 ACZ      HD11   CD1       single      1.077    0.020
 ACZ      HE11   CE1       single      1.077    0.020
 ACZ      CX     CB        single      1.524    0.020
 ACZ      HCX1   CX        single      1.092    0.020
 ACZ      HCX2   CX        single      1.092    0.020
 ACZ      CB     CA        single      1.524    0.020
 ACZ      HCB1   CB        single      1.092    0.020
 ACZ      HCB2   CB        single      1.092    0.020
 ACZ      N      CA        single      1.450    0.020
 ACZ      CA     C         single      1.500    0.020
 ACZ      HCA    CA        single      1.099    0.020
 ACZ      HN1    N         single      1.010    0.020
 ACZ      HN2    N         single      1.010    0.020
 ACZ      O2     C         deloc       1.250    0.020
 ACZ      C      O         deloc       1.250    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
 ACZ      O      C      O2      123.000    3.000
 ACZ      O      C      CA      118.500    3.000
 ACZ      O2     C      CA      118.500    3.000
 ACZ      C      CA     HCA     108.810    3.000
 ACZ      C      CA     N       109.470    3.000
 ACZ      C      CA     CB      109.470    3.000
 ACZ      HCA    CA     N       109.470    3.000
 ACZ      HCA    CA     CB      108.340    3.000
 ACZ      N      CA     CB      109.470    3.000
 ACZ      CA     N      HN2     120.000    3.000
 ACZ      CA     N      HN1     120.000    3.000
 ACZ      HN2    N      HN1     120.000    3.000
 ACZ      CA     CB     HCB1    109.470    3.000
 ACZ      CA     CB     HCB2    109.470    3.000
 ACZ      CA     CB     CX      111.000    3.000
 ACZ      HCB1   CB     HCB2    107.900    3.000
 ACZ      HCB1   CB     CX      109.470    3.000
 ACZ      HCB2   CB     CX      109.470    3.000
 ACZ      CB     CX     HCX1    109.470    3.000
 ACZ      CB     CX     HCX2    109.470    3.000
 ACZ      CB     CX     CG      111.000    3.000
 ACZ      HCX1   CX     HCX2    107.900    3.000
 ACZ      HCX1   CX     CG      109.470    3.000
 ACZ      HCX2   CX     CG      109.470    3.000
 ACZ      CX     CG     HCG     108.340    3.000
 ACZ      CX     CG     CD2     109.470    3.000
 ACZ      CX     CG     CD1     109.470    3.000
 ACZ      HCG    CG     CD2     108.810    3.000
 ACZ      HCG    CG     CD1     108.810    3.000
 ACZ      CD2    CG     CD1     109.500    3.000
 ACZ      CG     CD2    HD22    120.000    3.000
 ACZ      CG     CD2    CE2     120.000    3.000
 ACZ      HD22   CD2    CE2     120.000    3.000
 ACZ      CD2    CE2    HE22    120.000    3.000
 ACZ      CD2    CE2    CZ      120.000    3.000
 ACZ      HE22   CE2    CZ      120.000    3.000
 ACZ      CG     CD1    HD11    120.000    3.000
 ACZ      CG     CD1    CE1     120.000    3.000
 ACZ      HD11   CD1    CE1     120.000    3.000
 ACZ      CD1    CE1    HE11    120.000    3.000
 ACZ      CD1    CE1    CZ      120.000    3.000
 ACZ      HE11   CE1    CZ      120.000    3.000
 ACZ      CE1    CZ     HCZ     108.810    3.000
 ACZ      CE1    CZ     NH      109.470    3.000
 ACZ      CE1    CZ     CE2     109.500    3.000
 ACZ      HCZ    CZ     NH      109.470    3.000
 ACZ      HCZ    CZ     CE2     108.810    3.000
 ACZ      NH     CZ     CE2     109.470    3.000
 ACZ      CZ     NH     HNH2    120.000    3.000
 ACZ      CZ     NH     HNH1    120.000    3.000
 ACZ      HNH2   NH     HNH1    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
 ACZ      var_1    O      C      CA     CB        90.019   20.000   3
 ACZ      var_2    C      CA     N      HN1       60.099   20.000   1
 ACZ      var_3    C      CA     CB     CX       179.942   20.000   3
 ACZ      var_4    CA     CB     CX     CG       179.989   20.000   3
 ACZ      var_5    CB     CX     CG     CD1      -58.318   20.000   3
 ACZ      var_6    CX     CG     CD2    CE2       90.000   20.000   1
 ACZ      var_7    CG     CD2    CE2    CZ         0.000   20.000   1
 ACZ      var_8    CX     CG     CD1    CE1      -90.000   20.000   1
 ACZ      var_9    CG     CD1    CE1    CZ         0.000   20.000   1
 ACZ      var_10   CD1    CE1    CZ     NH        90.000   20.000   1
 ACZ      var_11   CE1    CZ     CE2    CD2       30.000   20.000   1
 ACZ      var_12   CE1    CZ     NH     HNH1      58.288   20.000   1
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
 ACZ      chir_01  CZ     NH     CE2    CE1       positiv
 ACZ      chir_02  CG     CD2    CD1    CX        negativ
 ACZ      chir_03  CA     CB     N      C         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
 ACZ      plan-1    NH        0.020
 ACZ      plan-1    CZ        0.020
 ACZ      plan-1    HNH1      0.020
 ACZ      plan-1    HNH2      0.020
 ACZ      plan-2    CE2       0.020
 ACZ      plan-2    CZ        0.020
 ACZ      plan-2    CD2       0.020
 ACZ      plan-2    HE22      0.020
 ACZ      plan-2    HD22      0.020
 ACZ      plan-3    CD2       0.020
 ACZ      plan-3    CE2       0.020
 ACZ      plan-3    CG        0.020
 ACZ      plan-3    HD22      0.020
 ACZ      plan-3    HE22      0.020
 ACZ      plan-4    CD1       0.020
 ACZ      plan-4    CG        0.020
 ACZ      plan-4    CE1       0.020
 ACZ      plan-4    HD11      0.020
 ACZ      plan-4    HE11      0.020
 ACZ      plan-5    CE1       0.020
 ACZ      plan-5    CZ        0.020
 ACZ      plan-5    CD1       0.020
 ACZ      plan-5    HE11      0.020
 ACZ      plan-5    HD11      0.020
 ACZ      plan-6    N         0.020
 ACZ      plan-6    CA        0.020
 ACZ      plan-6    HN1       0.020
 ACZ      plan-6    HN2       0.020
 ACZ      plan-7    C         0.020
 ACZ      plan-7    CA        0.020
 ACZ      plan-7    O2        0.020
 ACZ      plan-7    O         0.020
# ------------------------------------------------------
