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
MII      MII 'methicillin                         ' non-polymer        45  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MII
#
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
 MII           OAH    O    OC       -0.500      0.000    0.000    0.000
 MII           CAP    C    C         0.000     -0.882    0.343   -0.818
 MII           OAE    O    OC       -0.500     -0.577    0.564   -2.011
 MII           CAW    C    CH1       0.000     -2.312    0.490   -0.368
 MII           HAW    H    H         0.000     -2.570   -0.336    0.310
 MII           CAY    C    CT        0.000     -2.466    1.839    0.381
 MII           SAO    S    S2        0.000     -4.286    2.076    0.226
 MII           CAD    C    CH3       0.000     -1.697    2.966   -0.313
 MII           HADB   H    H         0.000     -2.016    3.045   -1.320
 MII           HADA   H    H         0.000     -1.882    3.881    0.188
 MII           HAD    H    H         0.000     -0.659    2.754   -0.287
 MII           CAC    C    CH3       0.000     -2.045    1.703    1.845
 MII           HACB   H    H         0.000     -2.600    0.925    2.303
 MII           HACA   H    H         0.000     -1.012    1.475    1.897
 MII           HAC    H    H         0.000     -2.231    2.614    2.353
 MII           NAX    N    NT        0.000     -3.197    0.456   -1.538
 MII           C      C    C         0.000     -3.850   -0.713   -1.777
 MII           O      O    O         0.000     -3.523   -1.836   -2.096
 MII           CB     C    CH1       0.000     -4.396    1.306   -1.433
 MII           HB     H    H         0.000     -4.579    1.991   -2.273
 MII           CA     C    CH1       0.000     -5.153   -0.018   -1.468
 MII           HA     H    H         0.000     -5.880   -0.078   -2.291
 MII           N      N    NH1       0.000     -5.720   -0.397   -0.172
 MII           HN     H    H         0.000     -5.321   -0.031    0.680
 MII           CAQ    C    C         0.000     -6.775   -1.234   -0.116
 MII           OAF    O    O         0.000     -7.255   -1.676   -1.144
 MII           CAU    C    CR6       0.000     -7.345   -1.616    1.186
 MII           CAT    C    CR6       0.000     -8.374   -0.853    1.758
 MII           CAK    C    CR16      0.000     -8.903   -1.220    2.984
 MII           HAK    H    H         0.000     -9.697   -0.632    3.427
 MII           CAI    C    CR16      0.000     -8.421   -2.334    3.644
 MII           HAI    H    H         0.000     -8.841   -2.614    4.603
 MII           OAN    O    O2        0.000     -8.849    0.242    1.111
 MII           CAB    C    CH3       0.000     -9.897    0.971    1.754
 MII           HABB   H    H         0.000     -9.560    1.319    2.696
 MII           HABA   H    H         0.000    -10.176    1.796    1.151
 MII           HAB    H    H         0.000    -10.735    0.337    1.892
 MII           CAS    C    CR6       0.000     -6.864   -2.745    1.865
 MII           CAJ    C    CR16      0.000     -7.408   -3.094    3.091
 MII           HAJ    H    H         0.000     -7.037   -3.966    3.616
 MII           OAM    O    O2        0.000     -5.870   -3.493    1.324
 MII           CAA    C    CH3       0.000     -5.431   -4.628    2.071
 MII           HAAB   H    H         0.000     -5.067   -4.311    3.014
 MII           HAAA   H    H         0.000     -6.243   -5.294    2.212
 MII           HAA    H    H         0.000     -4.657   -5.121    1.543
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
 MII      OAH    n/a    CAP    START
 MII      CAP    OAH    CAW    .
 MII      OAE    CAP    .      .
 MII      CAW    CAP    NAX    .
 MII      HAW    CAW    .      .
 MII      CAY    CAW    CAC    .
 MII      SAO    CAY    .      .
 MII      CAD    CAY    HAD    .
 MII      HADB   CAD    .      .
 MII      HADA   CAD    .      .
 MII      HAD    CAD    .      .
 MII      CAC    CAY    HAC    .
 MII      HACB   CAC    .      .
 MII      HACA   CAC    .      .
 MII      HAC    CAC    .      .
 MII      NAX    CAW    CB     .
 MII      C      NAX    O      .
 MII      O      C      .      .
 MII      CB     NAX    CA     .
 MII      HB     CB     .      .
 MII      CA     CB     N      .
 MII      HA     CA     .      .
 MII      N      CA     CAQ    .
 MII      HN     N      .      .
 MII      CAQ    N      CAU    .
 MII      OAF    CAQ    .      .
 MII      CAU    CAQ    CAS    .
 MII      CAT    CAU    OAN    .
 MII      CAK    CAT    CAI    .
 MII      HAK    CAK    .      .
 MII      CAI    CAK    HAI    .
 MII      HAI    CAI    .      .
 MII      OAN    CAT    CAB    .
 MII      CAB    OAN    HAB    .
 MII      HABB   CAB    .      .
 MII      HABA   CAB    .      .
 MII      HAB    CAB    .      .
 MII      CAS    CAU    OAM    .
 MII      CAJ    CAS    HAJ    .
 MII      HAJ    CAJ    .      .
 MII      OAM    CAS    CAA    .
 MII      CAA    OAM    HAA    .
 MII      HAAB   CAA    .      .
 MII      HAAA   CAA    .      .
 MII      HAA    CAA    .      END
 MII      C      CA     .    ADD
 MII      CB     SAO    .    ADD
 MII      CAI    CAJ    .    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
 MII      O      C         double      1.220    0.020
 MII      C      CA        single      1.500    0.020
 MII      C      NAX       single      1.416    0.020
 MII      N      CA        single      1.450    0.020
 MII      CAQ    N         single      1.330    0.020
 MII      CA     CB        single      1.524    0.020
 MII      CB     SAO       single      1.765    0.020
 MII      CB     NAX       single      1.469    0.020
 MII      CAA    OAM       single      1.426    0.020
 MII      CAB    OAN       single      1.426    0.020
 MII      CAC    CAY       single      1.524    0.020
 MII      CAD    CAY       single      1.524    0.020
 MII      OAE    CAP       deloc       1.250    0.020
 MII      OAF    CAQ       double      1.220    0.020
 MII      CAP    OAH       deloc       1.250    0.020
 MII      CAI    CAJ       double      1.390    0.020
 MII      CAI    CAK       single      1.390    0.020
 MII      CAJ    CAS       single      1.390    0.020
 MII      CAK    CAT       double      1.390    0.020
 MII      OAM    CAS       single      1.370    0.020
 MII      OAN    CAT       single      1.370    0.020
 MII      SAO    CAY       single      1.762    0.020
 MII      CAW    CAP       single      1.500    0.020
 MII      CAU    CAQ       single      1.500    0.020
 MII      CAS    CAU       double      1.487    0.020
 MII      CAT    CAU       single      1.487    0.020
 MII      NAX    CAW       single      1.469    0.020
 MII      CAY    CAW       single      1.524    0.020
 MII      HN     N         single      1.010    0.020
 MII      HA     CA        single      1.099    0.020
 MII      HB     CB        single      1.099    0.020
 MII      HAA    CAA       single      1.059    0.020
 MII      HAAA   CAA       single      1.059    0.020
 MII      HAAB   CAA       single      1.059    0.020
 MII      HAB    CAB       single      1.059    0.020
 MII      HABA   CAB       single      1.059    0.020
 MII      HABB   CAB       single      1.059    0.020
 MII      HAC    CAC       single      1.059    0.020
 MII      HACA   CAC       single      1.059    0.020
 MII      HACB   CAC       single      1.059    0.020
 MII      HAD    CAD       single      1.059    0.020
 MII      HADA   CAD       single      1.059    0.020
 MII      HADB   CAD       single      1.059    0.020
 MII      HAI    CAI       single      1.083    0.020
 MII      HAJ    CAJ       single      1.083    0.020
 MII      HAK    CAK       single      1.083    0.020
 MII      HAW    CAW       single      1.099    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
 MII      OAH    CAP    OAE     123.000    3.000
 MII      OAH    CAP    CAW     118.500    3.000
 MII      OAE    CAP    CAW     118.500    3.000
 MII      CAP    CAW    HAW     108.810    3.000
 MII      CAP    CAW    CAY     109.470    3.000
 MII      CAP    CAW    NAX     109.500    3.000
 MII      HAW    CAW    CAY     108.340    3.000
 MII      HAW    CAW    NAX     109.500    3.000
 MII      CAY    CAW    NAX     109.500    3.000
 MII      CAW    CAY    SAO     109.500    3.000
 MII      CAW    CAY    CAD     111.000    3.000
 MII      CAW    CAY    CAC     111.000    3.000
 MII      SAO    CAY    CAD     109.500    3.000
 MII      SAO    CAY    CAC     109.500    3.000
 MII      CAD    CAY    CAC     111.000    3.000
 MII      CAY    SAO    CB       94.658    3.000
 MII      CAY    CAD    HADB    109.470    3.000
 MII      CAY    CAD    HADA    109.470    3.000
 MII      CAY    CAD    HAD     109.470    3.000
 MII      HADB   CAD    HADA    109.470    3.000
 MII      HADB   CAD    HAD     109.470    3.000
 MII      HADA   CAD    HAD     109.470    3.000
 MII      CAY    CAC    HACB    109.470    3.000
 MII      CAY    CAC    HACA    109.470    3.000
 MII      CAY    CAC    HAC     109.470    3.000
 MII      HACB   CAC    HACA    109.470    3.000
 MII      HACB   CAC    HAC     109.470    3.000
 MII      HACA   CAC    HAC     109.470    3.000
 MII      CAW    NAX    C       109.470    3.000
 MII      CAW    NAX    CB      109.500    3.000
 MII      C      NAX    CB      109.470    3.000
 MII      NAX    C      O       120.000    3.000
 MII      NAX    C      CA      120.000    3.000
 MII      O      C      CA      120.500    3.000
 MII      NAX    CB     HB      109.500    3.000
 MII      NAX    CB     CA      109.500    3.000
 MII      NAX    CB     SAO     109.500    3.000
 MII      HB     CB     CA      108.340    3.000
 MII      HB     CB     SAO     109.500    3.000
 MII      CA     CB     SAO     109.500    3.000
 MII      CB     CA     HA      108.340    3.000
 MII      CB     CA     N       110.000    3.000
 MII      CB     CA     C       109.470    3.000
 MII      HA     CA     N       108.550    3.000
 MII      HA     CA     C       108.810    3.000
 MII      N      CA     C       111.600    3.000
 MII      CA     N      HN      118.500    3.000
 MII      CA     N      CAQ     121.500    3.000
 MII      HN     N      CAQ     120.000    3.000
 MII      N      CAQ    OAF     123.000    3.000
 MII      N      CAQ    CAU     120.000    3.000
 MII      OAF    CAQ    CAU     120.500    3.000
 MII      CAQ    CAU    CAT     120.000    3.000
 MII      CAQ    CAU    CAS     120.000    3.000
 MII      CAT    CAU    CAS     120.000    3.000
 MII      CAU    CAT    CAK     120.000    3.000
 MII      CAU    CAT    OAN     120.000    3.000
 MII      CAK    CAT    OAN     120.000    3.000
 MII      CAT    CAK    HAK     120.000    3.000
 MII      CAT    CAK    CAI     120.000    3.000
 MII      HAK    CAK    CAI     120.000    3.000
 MII      CAK    CAI    HAI     120.000    3.000
 MII      CAK    CAI    CAJ     120.000    3.000
 MII      HAI    CAI    CAJ     120.000    3.000
 MII      CAT    OAN    CAB     120.000    3.000
 MII      OAN    CAB    HABB    109.470    3.000
 MII      OAN    CAB    HABA    109.470    3.000
 MII      OAN    CAB    HAB     109.470    3.000
 MII      HABB   CAB    HABA    109.470    3.000
 MII      HABB   CAB    HAB     109.470    3.000
 MII      HABA   CAB    HAB     109.470    3.000
 MII      CAU    CAS    CAJ     120.000    3.000
 MII      CAU    CAS    OAM     120.000    3.000
 MII      CAJ    CAS    OAM     120.000    3.000
 MII      CAS    CAJ    HAJ     120.000    3.000
 MII      CAS    CAJ    CAI     120.000    3.000
 MII      HAJ    CAJ    CAI     120.000    3.000
 MII      CAS    OAM    CAA     120.000    3.000
 MII      OAM    CAA    HAAB    109.470    3.000
 MII      OAM    CAA    HAAA    109.470    3.000
 MII      OAM    CAA    HAA     109.470    3.000
 MII      HAAB   CAA    HAAA    109.470    3.000
 MII      HAAB   CAA    HAA     109.470    3.000
 MII      HAAA   CAA    HAA     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
 MII      var_1    OAH    CAP    CAW    NAX     -161.477   20.000   3
 MII      var_2    CAP    CAW    CAY    CAC      -90.000   20.000   1
 MII      var_3    CAW    CAY    SAO    CB       -30.000   20.000   1
 MII      var_4    CAW    CAY    CAD    HAD      -63.973   20.000   1
 MII      var_5    CAW    CAY    CAC    HAC     -175.545   20.000   1
 MII      var_6    CAP    CAW    NAX    CB      -150.000   20.000   1
 MII      var_7    CAW    NAX    C      O        -66.377   20.000   1
 MII      var_8    NAX    C      CA     CB         8.474   20.000   3
 MII      var_9    CAW    NAX    CB     CA      -120.000   20.000   1
 MII      var_10   NAX    CB     SAO    CAY       30.000   20.000   1
 MII      var_11   NAX    CB     CA     N        107.052   20.000   3
 MII      var_12   CB     CA     N      CAQ      156.368   20.000   3
 MII      CONST_1  CA     N      CAQ    CAU      180.000    0.000   0
 MII      var_13   N      CAQ    CAU    CAS      -89.950   20.000   1
 MII      CONST_2  CAQ    CAU    CAT    OAN        0.000    0.000   0
 MII      CONST_3  CAU    CAT    CAK    CAI        0.000    0.000   0
 MII      CONST_4  CAT    CAK    CAI    CAJ        0.000    0.000   0
 MII      CONST_5  CAK    CAI    CAJ    CAS        0.000    0.000   0
 MII      var_14   CAU    CAT    OAN    CAB      179.979   20.000   1
 MII      var_15   CAT    OAN    CAB    HAB      -60.067   20.000   1
 MII      CONST_6  CAQ    CAU    CAS    OAM        0.000    0.000   0
 MII      CONST_7  CAU    CAS    CAJ    CAI        0.000    0.000   0
 MII      var_16   CAU    CAS    OAM    CAA     -179.981   20.000   1
 MII      var_17   CAS    OAM    CAA    HAA     -179.991   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
 MII      chir_01  CA     C      N      CB        negativ
 MII      chir_02  CB     CA     SAO    NAX       negativ
 MII      chir_03  CAW    CAP    NAX    CAY       positiv
 MII      chir_04  NAX    C      CB     CAW       negativ
 MII      chir_05  CAY    CAC    CAD    SAO       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
 MII      plan-1    C         0.020
 MII      plan-1    O         0.020
 MII      plan-1    CA        0.020
 MII      plan-1    NAX       0.020
 MII      plan-2    N         0.020
 MII      plan-2    CA        0.020
 MII      plan-2    CAQ       0.020
 MII      plan-2    HN        0.020
 MII      plan-3    CAI       0.020
 MII      plan-3    CAJ       0.020
 MII      plan-3    CAK       0.020
 MII      plan-3    HAI       0.020
 MII      plan-3    CAS       0.020
 MII      plan-3    CAT       0.020
 MII      plan-3    CAU       0.020
 MII      plan-3    HAJ       0.020
 MII      plan-3    HAK       0.020
 MII      plan-3    OAM       0.020
 MII      plan-3    OAN       0.020
 MII      plan-3    CAQ       0.020
 MII      plan-4    CAP       0.020
 MII      plan-4    OAE       0.020
 MII      plan-4    OAH       0.020
 MII      plan-4    CAW       0.020
 MII      plan-5    CAQ       0.020
 MII      plan-5    N         0.020
 MII      plan-5    OAF       0.020
 MII      plan-5    CAU       0.020
 MII      plan-5    HN        0.020
# ------------------------------------------------------
