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
AD1      AD1 '(3S)-3-hydroxy-1-methyl-2,3-dihydro-' non-polymer        22  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AD1
#
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
 AD1           OAB    O    O         0.000      0.000    0.000    0.000
 AD1           CAJ    C    CR6       0.000     -1.190   -0.232   -0.014
 AD1           CAK    C    CR6       0.000     -1.706   -1.631    0.156
 AD1           OAC    O    O         0.000     -0.935   -2.558    0.310
 AD1           CAF    C    CR16      0.000     -3.093   -1.851    0.133
 AD1           HAF    H    H         0.000     -3.474   -2.858    0.253
 AD1           CAE    C    CR16      0.000     -2.172    0.852   -0.197
 AD1           HAE    H    H         0.000     -1.839    1.874   -0.323
 AD1           CAH    C    CR6       0.000     -3.484    0.561   -0.207
 AD1           CAL    C    CH1       0.000     -4.697    1.453   -0.372
 AD1           HAL    H    H         0.000     -4.674    1.954   -1.350
 AD1           OAD    O    OH1       0.000     -4.754    2.417    0.680
 AD1           HOAD   H    H         0.000     -3.994    3.011    0.614
 AD1           CAG    C    CH2       0.000     -5.895    0.496   -0.288
 AD1           HAG2   H    H         0.000     -6.476    0.518   -1.213
 AD1           HAG1   H    H         0.000     -6.542    0.756    0.552
 AD1           CAI    C    CR6       0.000     -3.972   -0.815   -0.039
 AD1           NAM    N    N         0.000     -5.347   -0.844   -0.087
 AD1           CAA    C    CH3       0.000     -6.156   -2.058    0.046
 AD1           HAA3   H    H         0.000     -5.651   -2.756    0.663
 AD1           HAA2   H    H         0.000     -7.091   -1.816    0.481
 AD1           HAA1   H    H         0.000     -6.314   -2.487   -0.911
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
 AD1      OAB    n/a    CAJ    START
 AD1      CAJ    OAB    CAE    .
 AD1      CAK    CAJ    CAF    .
 AD1      OAC    CAK    .      .
 AD1      CAF    CAK    HAF    .
 AD1      HAF    CAF    .      .
 AD1      CAE    CAJ    CAH    .
 AD1      HAE    CAE    .      .
 AD1      CAH    CAE    CAI    .
 AD1      CAL    CAH    CAG    .
 AD1      HAL    CAL    .      .
 AD1      OAD    CAL    HOAD   .
 AD1      HOAD   OAD    .      .
 AD1      CAG    CAL    HAG1   .
 AD1      HAG2   CAG    .      .
 AD1      HAG1   CAG    .      .
 AD1      CAI    CAH    NAM    .
 AD1      NAM    CAI    CAA    .
 AD1      CAA    NAM    HAA1   .
 AD1      HAA3   CAA    .      .
 AD1      HAA2   CAA    .      .
 AD1      HAA1   CAA    .      END
 AD1      CAG    NAM    .    ADD
 AD1      CAI    CAF    .    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
 AD1      CAG    NAM       single      1.455    0.020
 AD1      CAG    CAL       single      1.524    0.020
 AD1      HAG1   CAG       single      1.092    0.020
 AD1      HAG2   CAG       single      1.092    0.020
 AD1      NAM    CAI       single      1.400    0.020
 AD1      CAA    NAM       single      1.455    0.020
 AD1      HAA1   CAA       single      1.059    0.020
 AD1      HAA2   CAA       single      1.059    0.020
 AD1      HAA3   CAA       single      1.059    0.020
 AD1      CAI    CAH       single      1.487    0.020
 AD1      CAI    CAF       double      1.390    0.020
 AD1      CAF    CAK       single      1.390    0.020
 AD1      HAF    CAF       single      1.083    0.020
 AD1      CAK    CAJ       single      1.487    0.020
 AD1      OAC    CAK       double      1.250    0.020
 AD1      CAJ    OAB       double      1.250    0.020
 AD1      CAE    CAJ       single      1.390    0.020
 AD1      HAE    CAE       single      1.083    0.020
 AD1      CAH    CAE       double      1.390    0.020
 AD1      CAL    CAH       single      1.480    0.020
 AD1      HAL    CAL       single      1.099    0.020
 AD1      OAD    CAL       single      1.432    0.020
 AD1      HOAD   OAD       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
 AD1      OAB    CAJ    CAK     120.000    3.000
 AD1      OAB    CAJ    CAE     120.000    3.000
 AD1      CAK    CAJ    CAE     120.000    3.000
 AD1      CAJ    CAK    OAC     120.000    3.000
 AD1      CAJ    CAK    CAF     120.000    3.000
 AD1      OAC    CAK    CAF     120.000    3.000
 AD1      CAK    CAF    HAF     120.000    3.000
 AD1      CAK    CAF    CAI     120.000    3.000
 AD1      HAF    CAF    CAI     120.000    3.000
 AD1      CAJ    CAE    HAE     120.000    3.000
 AD1      CAJ    CAE    CAH     120.000    3.000
 AD1      HAE    CAE    CAH     120.000    3.000
 AD1      CAE    CAH    CAL     120.000    3.000
 AD1      CAE    CAH    CAI     120.000    3.000
 AD1      CAL    CAH    CAI     120.000    3.000
 AD1      CAH    CAL    HAL     109.470    3.000
 AD1      CAH    CAL    OAD     109.470    3.000
 AD1      CAH    CAL    CAG     109.470    3.000
 AD1      HAL    CAL    OAD     109.470    3.000
 AD1      HAL    CAL    CAG     108.340    3.000
 AD1      OAD    CAL    CAG     109.470    3.000
 AD1      CAL    OAD    HOAD    109.470    3.000
 AD1      CAL    CAG    HAG2    109.470    3.000
 AD1      CAL    CAG    HAG1    109.470    3.000
 AD1      CAL    CAG    NAM     105.000    3.000
 AD1      HAG2   CAG    HAG1    107.900    3.000
 AD1      HAG2   CAG    NAM     109.470    3.000
 AD1      HAG1   CAG    NAM     109.470    3.000
 AD1      CAH    CAI    NAM     120.000    3.000
 AD1      CAH    CAI    CAF     120.000    3.000
 AD1      NAM    CAI    CAF     120.000    3.000
 AD1      CAI    NAM    CAA     120.000    3.000
 AD1      CAI    NAM    CAG     120.000    3.000
 AD1      CAA    NAM    CAG     120.000    3.000
 AD1      NAM    CAA    HAA3    109.470    3.000
 AD1      NAM    CAA    HAA2    109.470    3.000
 AD1      NAM    CAA    HAA1    109.470    3.000
 AD1      HAA3   CAA    HAA2    109.470    3.000
 AD1      HAA3   CAA    HAA1    109.470    3.000
 AD1      HAA2   CAA    HAA1    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
 AD1      CONST_1  OAB    CAJ    CAK    CAF      180.000    0.000   0
 AD1      CONST_2  CAJ    CAK    CAF    CAI        0.000    0.000   0
 AD1      CONST_3  OAB    CAJ    CAE    CAH      180.000    0.000   0
 AD1      CONST_4  CAJ    CAE    CAH    CAI        0.000    0.000   0
 AD1      var_1    CAE    CAH    CAL    CAG      180.000   20.000   1
 AD1      var_2    CAH    CAL    OAD    HOAD      64.766   20.000   1
 AD1      var_3    CAH    CAL    CAG    NAM        0.000   20.000   3
 AD1      var_4    CAL    CAG    NAM    CAI        0.000   20.000   1
 AD1      CONST_5  CAE    CAH    CAI    NAM      180.000    0.000   0
 AD1      CONST_6  CAH    CAI    CAF    CAK        0.000    0.000   0
 AD1      var_5    CAH    CAI    NAM    CAA      180.000   20.000   1
 AD1      var_6    CAI    NAM    CAA    HAA1     -89.960   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
 AD1      chir_01  CAL    CAG    CAH    OAD       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
 AD1      plan-1    NAM       0.020
 AD1      plan-1    CAG       0.020
 AD1      plan-1    CAA       0.020
 AD1      plan-1    CAI       0.020
 AD1      plan-2    CAI       0.020
 AD1      plan-2    NAM       0.020
 AD1      plan-2    CAF       0.020
 AD1      plan-2    CAH       0.020
 AD1      plan-2    CAK       0.020
 AD1      plan-2    CAJ       0.020
 AD1      plan-2    CAE       0.020
 AD1      plan-2    HAF       0.020
 AD1      plan-2    OAC       0.020
 AD1      plan-2    OAB       0.020
 AD1      plan-2    HAE       0.020
 AD1      plan-2    CAL       0.020
# ------------------------------------------------------
