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
AD8      AD8 '1-(adamantan-1-yl)-2-(1H-imidazol-1-' non-polymer        38  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AD8
#
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
 AD8           O      O    O         0.000      0.000    0.000    0.000
 AD8           C      C    C         0.000     -1.013   -0.558   -0.349
 AD8           CA     C    CH2       0.000     -0.933   -1.834   -1.147
 AD8           HA     H    H         0.000     -1.428   -1.693   -2.110
 AD8           HAA    H    H         0.000     -1.429   -2.637   -0.598
 AD8           N      N    NR5       0.000      0.473   -2.186   -1.366
 AD8           CAN    C    CR15      0.000      1.251   -1.802   -2.424
 AD8           HAN    H    H         0.000      0.945   -1.184   -3.259
 AD8           CAO    C    CR15      0.000      2.470   -2.342   -2.228
 AD8           HAO    H    H         0.000      3.328   -2.229   -2.879
 AD8           NAP    N    NRD5      0.000      2.433   -3.044   -1.086
 AD8           CAQ    C    CR15      0.000      1.240   -2.956   -0.564
 AD8           HAQ    H    H         0.000      0.919   -3.422    0.359
 AD8           CAE    C    CT        0.000     -2.355    0.021    0.012
 AD8           CAD    C    CH2       0.000     -3.138   -0.988    0.853
 AD8           HAD    H    H         0.000     -2.579   -1.212    1.765
 AD8           HADA   H    H         0.000     -3.279   -1.907    0.280
 AD8           CAC    C    CH1       0.000     -4.501   -0.400    1.220
 AD8           HAC    H    H         0.000     -5.063   -1.126    1.824
 AD8           CAH    C    CH2       0.000     -4.302    0.887    2.024
 AD8           HAH    H    H         0.000     -3.746    0.663    2.937
 AD8           HAHA   H    H         0.000     -5.275    1.306    2.286
 AD8           CAJ    C    CH1       0.000     -3.519    1.897    1.183
 AD8           HAJ    H    H         0.000     -3.375    2.822    1.760
 AD8           CAI    C    CH2       0.000     -2.156    1.309    0.816
 AD8           HAIA   H    H         0.000     -1.598    1.087    1.729
 AD8           HAI    H    H         0.000     -1.597    2.031    0.217
 AD8           CAG    C    CH2       0.000     -4.300    2.210   -0.095
 AD8           HAG    H    H         0.000     -3.742    2.932   -0.694
 AD8           HAGA   H    H         0.000     -5.272    2.631    0.168
 AD8           CAA    C    CH1       0.000     -4.500    0.924   -0.898
 AD8           HAAA   H    H         0.000     -5.060    1.149   -1.816
 AD8           CAB    C    CH2       0.000     -5.282   -0.087   -0.058
 AD8           HABA   H    H         0.000     -5.425   -1.005   -0.632
 AD8           HAB    H    H         0.000     -6.256    0.333    0.203
 AD8           CAF    C    CH2       0.000     -3.136    0.335   -1.265
 AD8           HAFA   H    H         0.000     -2.578    1.056   -1.866
 AD8           HAF    H    H         0.000     -3.279   -0.582   -1.840
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
 AD8      O      n/a    C      START
 AD8      C      O      CAE    .
 AD8      CA     C      N      .
 AD8      HA     CA     .      .
 AD8      HAA    CA     .      .
 AD8      N      CA     CAN    .
 AD8      CAN    N      CAO    .
 AD8      HAN    CAN    .      .
 AD8      CAO    CAN    NAP    .
 AD8      HAO    CAO    .      .
 AD8      NAP    CAO    CAQ    .
 AD8      CAQ    NAP    HAQ    .
 AD8      HAQ    CAQ    .      .
 AD8      CAE    C      CAD    .
 AD8      CAD    CAE    CAC    .
 AD8      HAD    CAD    .      .
 AD8      HADA   CAD    .      .
 AD8      CAC    CAD    CAH    .
 AD8      HAC    CAC    .      .
 AD8      CAH    CAC    CAJ    .
 AD8      HAH    CAH    .      .
 AD8      HAHA   CAH    .      .
 AD8      CAJ    CAH    CAG    .
 AD8      HAJ    CAJ    .      .
 AD8      CAI    CAJ    HAI    .
 AD8      HAIA   CAI    .      .
 AD8      HAI    CAI    .      .
 AD8      CAG    CAJ    CAA    .
 AD8      HAG    CAG    .      .
 AD8      HAGA   CAG    .      .
 AD8      CAA    CAG    CAF    .
 AD8      HAAA   CAA    .      .
 AD8      CAB    CAA    HAB    .
 AD8      HABA   CAB    .      .
 AD8      HAB    CAB    .      .
 AD8      CAF    CAA    HAF    .
 AD8      HAFA   CAF    .      .
 AD8      HAF    CAF    .      END
 AD8      N      CAQ    .    ADD
 AD8      CAE    CAF    .    ADD
 AD8      CAE    CAI    .    ADD
 AD8      CAC    CAB    .    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
 AD8      N      CAQ       single      1.337    0.020
 AD8      CAN    N         single      1.337    0.020
 AD8      N      CA        single      1.462    0.020
 AD8      CAQ    NAP       double      1.350    0.020
 AD8      HAQ    CAQ       single      1.083    0.020
 AD8      NAP    CAO       single      1.350    0.020
 AD8      CAO    CAN       double      1.380    0.020
 AD8      HAO    CAO       single      1.083    0.020
 AD8      HAN    CAN       single      1.083    0.020
 AD8      CA     C         single      1.510    0.020
 AD8      HA     CA        single      1.092    0.020
 AD8      HAA    CA        single      1.092    0.020
 AD8      C      O         double      1.220    0.020
 AD8      CAE    C         single      1.507    0.020
 AD8      CAE    CAF       single      1.524    0.020
 AD8      CAE    CAI       single      1.524    0.020
 AD8      CAD    CAE       single      1.524    0.020
 AD8      CAF    CAA       single      1.524    0.020
 AD8      HAF    CAF       single      1.092    0.020
 AD8      HAFA   CAF       single      1.092    0.020
 AD8      CAI    CAJ       single      1.524    0.020
 AD8      HAI    CAI       single      1.092    0.020
 AD8      HAIA   CAI       single      1.092    0.020
 AD8      CAC    CAD       single      1.524    0.020
 AD8      HAD    CAD       single      1.092    0.020
 AD8      HADA   CAD       single      1.092    0.020
 AD8      CAC    CAB       single      1.524    0.020
 AD8      CAH    CAC       single      1.524    0.020
 AD8      HAC    CAC       single      1.099    0.020
 AD8      CAB    CAA       single      1.524    0.020
 AD8      HAB    CAB       single      1.092    0.020
 AD8      HABA   CAB       single      1.092    0.020
 AD8      CAJ    CAH       single      1.524    0.020
 AD8      HAH    CAH       single      1.092    0.020
 AD8      HAHA   CAH       single      1.092    0.020
 AD8      CAG    CAJ       single      1.524    0.020
 AD8      HAJ    CAJ       single      1.099    0.020
 AD8      CAA    CAG       single      1.524    0.020
 AD8      HAG    CAG       single      1.092    0.020
 AD8      HAGA   CAG       single      1.092    0.020
 AD8      HAAA   CAA       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
 AD8      O      C      CA      120.500    3.000
 AD8      O      C      CAE     120.500    3.000
 AD8      CA     C      CAE     120.000    3.000
 AD8      C      CA     HA      109.470    3.000
 AD8      C      CA     HAA     109.470    3.000
 AD8      C      CA     N       109.500    3.000
 AD8      HA     CA     HAA     107.900    3.000
 AD8      HA     CA     N       109.500    3.000
 AD8      HAA    CA     N       109.500    3.000
 AD8      CA     N      CAN     126.000    3.000
 AD8      CA     N      CAQ     126.000    3.000
 AD8      CAN    N      CAQ     108.000    3.000
 AD8      N      CAN    HAN     126.000    3.000
 AD8      N      CAN    CAO     108.000    3.000
 AD8      HAN    CAN    CAO     126.000    3.000
 AD8      CAN    CAO    HAO     126.000    3.000
 AD8      CAN    CAO    NAP     108.000    3.000
 AD8      HAO    CAO    NAP     126.000    3.000
 AD8      CAO    NAP    CAQ     108.000    3.000
 AD8      NAP    CAQ    HAQ     126.000    3.000
 AD8      NAP    CAQ    N       108.000    3.000
 AD8      HAQ    CAQ    N       126.000    3.000
 AD8      C      CAE    CAD     109.470    3.000
 AD8      C      CAE    CAF     109.470    3.000
 AD8      C      CAE    CAI     109.470    3.000
 AD8      CAF    CAE    CAI     111.000    3.000
 AD8      CAD    CAE    CAF     111.000    3.000
 AD8      CAD    CAE    CAI     111.000    3.000
 AD8      CAE    CAD    HAD     109.470    3.000
 AD8      CAE    CAD    HADA    109.470    3.000
 AD8      CAE    CAD    CAC     111.000    3.000
 AD8      HAD    CAD    HADA    107.900    3.000
 AD8      HAD    CAD    CAC     109.470    3.000
 AD8      HADA   CAD    CAC     109.470    3.000
 AD8      CAD    CAC    HAC     108.340    3.000
 AD8      CAD    CAC    CAH     109.470    3.000
 AD8      CAD    CAC    CAB     109.470    3.000
 AD8      HAC    CAC    CAH     108.340    3.000
 AD8      HAC    CAC    CAB     108.340    3.000
 AD8      CAH    CAC    CAB     109.470    3.000
 AD8      CAC    CAH    HAH     109.470    3.000
 AD8      CAC    CAH    HAHA    109.470    3.000
 AD8      CAC    CAH    CAJ     111.000    3.000
 AD8      HAH    CAH    HAHA    107.900    3.000
 AD8      HAH    CAH    CAJ     109.470    3.000
 AD8      HAHA   CAH    CAJ     109.470    3.000
 AD8      CAH    CAJ    HAJ     108.340    3.000
 AD8      CAH    CAJ    CAI     109.470    3.000
 AD8      CAH    CAJ    CAG     109.470    3.000
 AD8      HAJ    CAJ    CAI     108.340    3.000
 AD8      HAJ    CAJ    CAG     108.340    3.000
 AD8      CAI    CAJ    CAG     109.470    3.000
 AD8      CAJ    CAI    HAIA    109.470    3.000
 AD8      CAJ    CAI    HAI     109.470    3.000
 AD8      CAJ    CAI    CAE     111.000    3.000
 AD8      HAIA   CAI    HAI     107.900    3.000
 AD8      HAIA   CAI    CAE     109.470    3.000
 AD8      HAI    CAI    CAE     109.470    3.000
 AD8      CAJ    CAG    HAG     109.470    3.000
 AD8      CAJ    CAG    HAGA    109.470    3.000
 AD8      CAJ    CAG    CAA     111.000    3.000
 AD8      HAG    CAG    HAGA    107.900    3.000
 AD8      HAG    CAG    CAA     109.470    3.000
 AD8      HAGA   CAG    CAA     109.470    3.000
 AD8      CAG    CAA    HAAA    108.340    3.000
 AD8      CAG    CAA    CAB     109.470    3.000
 AD8      CAG    CAA    CAF     109.470    3.000
 AD8      HAAA   CAA    CAB     108.340    3.000
 AD8      HAAA   CAA    CAF     108.340    3.000
 AD8      CAB    CAA    CAF     109.470    3.000
 AD8      CAA    CAB    HABA    109.470    3.000
 AD8      CAA    CAB    HAB     109.470    3.000
 AD8      CAA    CAB    CAC     111.000    3.000
 AD8      HABA   CAB    HAB     107.900    3.000
 AD8      HABA   CAB    CAC     109.470    3.000
 AD8      HAB    CAB    CAC     109.470    3.000
 AD8      CAA    CAF    HAFA    109.470    3.000
 AD8      CAA    CAF    HAF     109.470    3.000
 AD8      CAA    CAF    CAE     111.000    3.000
 AD8      HAFA   CAF    HAF     107.900    3.000
 AD8      HAFA   CAF    CAE     109.470    3.000
 AD8      HAF    CAF    CAE     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
 AD8      var_1    O      C      CA     N         -0.005   20.000   3
 AD8      var_2    C      CA     N      CAN      -90.294   20.000   1
 AD8      CONST_1  CA     N      CAQ    NAP      180.000    0.000   0
 AD8      CONST_2  CA     N      CAN    CAO      180.000    0.000   0
 AD8      CONST_3  N      CAN    CAO    NAP        0.000    0.000   0
 AD8      CONST_4  CAN    CAO    NAP    CAQ        0.000    0.000   0
 AD8      CONST_5  CAO    NAP    CAQ    N          0.000    0.000   0
 AD8      var_3    O      C      CAE    CAD     -119.972   20.000   1
 AD8      var_4    C      CAE    CAF    CAA      180.000   20.000   1
 AD8      var_5    C      CAE    CAI    CAJ      179.966   20.000   1
 AD8      var_6    C      CAE    CAD    CAC      180.000   20.000   1
 AD8      var_7    CAE    CAD    CAC    CAH      -60.000   20.000   3
 AD8      var_8    CAD    CAC    CAB    CAA      -60.000   20.000   3
 AD8      var_9    CAD    CAC    CAH    CAJ       59.972   20.000   3
 AD8      var_10   CAC    CAH    CAJ    CAG       60.034   20.000   3
 AD8      var_11   CAH    CAJ    CAI    CAE       59.978   20.000   3
 AD8      var_12   CAH    CAJ    CAG    CAA      -60.015   20.000   3
 AD8      var_13   CAJ    CAG    CAA    CAF      -59.980   20.000   3
 AD8      var_14   CAG    CAA    CAB    CAC      -60.000   20.000   3
 AD8      var_15   CAG    CAA    CAF    CAE       60.000   20.000   3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 AD8      chir_01  CAE    C      CAF    CAI       positiv
 AD8      chir_02  CAC    CAD    CAB    CAH       positiv
 AD8      chir_03  CAJ    CAI    CAH    CAG       positiv
 AD8      chir_04  CAA    CAF    CAB    CAG       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
 AD8      plan-1    N         0.020
 AD8      plan-1    CAQ       0.020
 AD8      plan-1    CAN       0.020
 AD8      plan-1    CA        0.020
 AD8      plan-1    NAP       0.020
 AD8      plan-1    CAO       0.020
 AD8      plan-1    HAQ       0.020
 AD8      plan-1    HAO       0.020
 AD8      plan-1    HAN       0.020
 AD8      plan-2    C         0.020
 AD8      plan-2    CA        0.020
 AD8      plan-2    O         0.020
 AD8      plan-2    CAE       0.020
# ------------------------------------------------------
