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
DMO      DMO 'ALPHA-DIFLUOROMETHYLORNITHINE       ' non-polymer        23  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DMO
#
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
 DMO           F2     F    F         0.000      0.000    0.000    0.000
 DMO           CO     C    CH1       0.000     -0.983    0.253   -0.903
 DMO           HCO1   H    H         0.000     -1.235   -0.667   -1.449
 DMO           F1     F    F         0.000     -0.487    1.178   -1.765
 DMO           CAO    C    CT        0.000     -2.228    0.793   -0.195
 DMO           NO     N    NH2       0.000     -2.630   -0.206    0.806
 DMO           HNO2   H    H         0.000     -2.051   -1.018    0.974
 DMO           HNO1   H    H         0.000     -3.487   -0.083    1.330
 DMO           C      C    C         0.000     -1.905    2.081    0.573
 DMO           OH     O    OC       -0.500     -1.602    3.037   -0.176
 DMO           O      O    OC       -0.500     -1.949    2.204    1.817
 DMO           CBO    C    CH2       0.000     -3.410    1.063   -1.157
 DMO           HBO1   H    H         0.000     -3.612    0.122   -1.672
 DMO           HBO2   H    H         0.000     -3.060    1.804   -1.879
 DMO           CGO    C    CH2       0.000     -4.696    1.567   -0.485
 DMO           HGO1   H    H         0.000     -4.440    2.467    0.079
 DMO           HGO2   H    H         0.000     -5.032    0.790    0.206
 DMO           CDO    C    CH2       0.000     -5.816    1.887   -1.480
 DMO           HDO1   H    H         0.000     -6.039    0.976   -2.039
 DMO           HDO2   H    H         0.000     -5.447    2.652   -2.167
 DMO           NEO    N    NH2       0.000     -7.027    2.365   -0.823
 DMO           HEO2   H    H         0.000     -7.471    3.218   -1.135
 DMO           HEO1   H    H         0.000     -7.426    1.844   -0.053
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
 DMO      F2     n/a    CO     START
 DMO      CO     F2     CAO    .
 DMO      HCO1   CO     .      .
 DMO      F1     CO     .      .
 DMO      CAO    CO     CBO    .
 DMO      NO     CAO    HNO1   .
 DMO      HNO2   NO     .      .
 DMO      HNO1   NO     .      .
 DMO      C      CAO    O      .
 DMO      OH     C      .      .
 DMO      O      C      .      .
 DMO      CBO    CAO    CGO    .
 DMO      HBO1   CBO    .      .
 DMO      HBO2   CBO    .      .
 DMO      CGO    CBO    CDO    .
 DMO      HGO1   CGO    .      .
 DMO      HGO2   CGO    .      .
 DMO      CDO    CGO    NEO    .
 DMO      HDO1   CDO    .      .
 DMO      HDO2   CDO    .      .
 DMO      NEO    CDO    HEO1   .
 DMO      HEO2   NEO    .      .
 DMO      HEO1   NEO    .      END
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
 DMO      CAO    CO        single      1.524    0.020
 DMO      NO     CAO       single      1.462    0.020
 DMO      CBO    CAO       single      1.524    0.020
 DMO      C      CAO       single      1.507    0.020
 DMO      F1     CO        single      1.370    0.020
 DMO      CO     F2        single      1.370    0.020
 DMO      HCO1   CO        single      1.099    0.020
 DMO      HNO1   NO        single      1.010    0.020
 DMO      HNO2   NO        single      1.010    0.020
 DMO      CGO    CBO       single      1.524    0.020
 DMO      HBO1   CBO       single      1.092    0.020
 DMO      HBO2   CBO       single      1.092    0.020
 DMO      CDO    CGO       single      1.524    0.020
 DMO      HGO1   CGO       single      1.092    0.020
 DMO      HGO2   CGO       single      1.092    0.020
 DMO      NEO    CDO       single      1.450    0.020
 DMO      HDO1   CDO       single      1.092    0.020
 DMO      HDO2   CDO       single      1.092    0.020
 DMO      HEO1   NEO       single      1.010    0.020
 DMO      HEO2   NEO       single      1.010    0.020
 DMO      O      C         deloc       1.250    0.020
 DMO      OH     C         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
 DMO      F2     CO     HCO1    109.500    3.000
 DMO      F2     CO     F1      109.500    3.000
 DMO      F2     CO     CAO     109.500    3.000
 DMO      HCO1   CO     F1      109.500    3.000
 DMO      HCO1   CO     CAO     108.340    3.000
 DMO      F1     CO     CAO     109.500    3.000
 DMO      CO     CAO    NO      109.500    3.000
 DMO      CO     CAO    C       109.470    3.000
 DMO      CO     CAO    CBO     111.000    3.000
 DMO      NO     CAO    C       109.500    3.000
 DMO      NO     CAO    CBO     109.500    3.000
 DMO      C      CAO    CBO     109.470    3.000
 DMO      CAO    NO     HNO2    120.000    3.000
 DMO      CAO    NO     HNO1    120.000    3.000
 DMO      HNO2   NO     HNO1    120.000    3.000
 DMO      CAO    C      OH      118.500    3.000
 DMO      CAO    C      O       118.500    3.000
 DMO      OH     C      O       123.000    3.000
 DMO      CAO    CBO    HBO1    109.470    3.000
 DMO      CAO    CBO    HBO2    109.470    3.000
 DMO      CAO    CBO    CGO     111.000    3.000
 DMO      HBO1   CBO    HBO2    107.900    3.000
 DMO      HBO1   CBO    CGO     109.470    3.000
 DMO      HBO2   CBO    CGO     109.470    3.000
 DMO      CBO    CGO    HGO1    109.470    3.000
 DMO      CBO    CGO    HGO2    109.470    3.000
 DMO      CBO    CGO    CDO     111.000    3.000
 DMO      HGO1   CGO    HGO2    107.900    3.000
 DMO      HGO1   CGO    CDO     109.470    3.000
 DMO      HGO2   CGO    CDO     109.470    3.000
 DMO      CGO    CDO    HDO1    109.470    3.000
 DMO      CGO    CDO    HDO2    109.470    3.000
 DMO      CGO    CDO    NEO     109.470    3.000
 DMO      HDO1   CDO    HDO2    107.900    3.000
 DMO      HDO1   CDO    NEO     109.470    3.000
 DMO      HDO2   CDO    NEO     109.470    3.000
 DMO      CDO    NEO    HEO2    120.000    3.000
 DMO      CDO    NEO    HEO1    120.000    3.000
 DMO      HEO2   NEO    HEO1    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
 DMO      var_1    F2     CO     CAO    CBO     -178.149   20.000   1
 DMO      var_2    CO     CAO    NO     HNO1    -174.319   20.000   1
 DMO      var_3    CO     CAO    C      O       -114.656   20.000   1
 DMO      var_4    CO     CAO    CBO    CGO      178.290   20.000   1
 DMO      var_5    CAO    CBO    CGO    CDO      177.136   20.000   3
 DMO      var_6    CBO    CGO    CDO    NEO     -179.954   20.000   3
 DMO      var_7    CGO    CDO    NEO    HEO1     -50.760   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
 DMO      chir_01  CAO    CO     NO     CBO       positiv
 DMO      chir_02  CO     CAO    F1     F2        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
 DMO      plan-1    NO        0.020
 DMO      plan-1    CAO       0.020
 DMO      plan-1    HNO1      0.020
 DMO      plan-1    HNO2      0.020
 DMO      plan-2    NEO       0.020
 DMO      plan-2    CDO       0.020
 DMO      plan-2    HEO1      0.020
 DMO      plan-2    HEO2      0.020
 DMO      plan-3    C         0.020
 DMO      plan-3    CAO       0.020
 DMO      plan-3    O         0.020
 DMO      plan-3    OH        0.020
# ------------------------------------------------------
