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
2DO      2DO '(2S)-2-AMINOHEXANE-1,1-DIOL         ' non-polymer        24   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2DO
#
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
 2DO           OXT    O    OH1       0.000      0.000    0.000    0.000
 2DO           HXT    H    H         0.000      0.087   -0.008   -0.963
 2DO           C      C    CH1       0.000     -1.187   -0.703    0.377
 2DO           HC     H    H         0.000     -1.285   -0.695    1.471
 2DO           O      O    OH1       0.000     -1.107   -2.053   -0.084
 2DO           HO     H    H         0.000     -0.338   -2.483    0.313
 2DO           CA     C    CH1       0.000     -2.404   -0.020   -0.250
 2DO           HCA    H    H         0.000     -2.305   -0.028   -1.344
 2DO           N      N    NH2       0.000     -3.623   -0.742    0.138
 2DO           H2     H    H         0.000     -4.222   -1.152   -0.569
 2DO           H      H    H         0.000     -3.874   -0.834    1.116
 2DO           CB     C    CH2       0.000     -2.488    1.425    0.244
 2DO           HB2    H    H         0.000     -1.546    1.936    0.035
 2DO           HB3    H    H         0.000     -2.674    1.432    1.320
 2DO           CG     C    CH2       0.000     -3.631    2.144   -0.477
 2DO           HG2    H    H         0.000     -4.572    1.631   -0.269
 2DO           HG3    H    H         0.000     -3.443    2.136   -1.553
 2DO           CD     C    CH2       0.000     -3.716    3.591    0.017
 2DO           HD2    H    H         0.000     -2.774    4.102   -0.191
 2DO           HD3    H    H         0.000     -3.902    3.597    1.093
 2DO           CE     C    CH3       0.000     -4.858    4.309   -0.704
 2DO           HE3    H    H         0.000     -4.679    4.303   -1.749
 2DO           HE2    H    H         0.000     -5.774    3.814   -0.503
 2DO           HE1    H    H         0.000     -4.919    5.311   -0.365
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
 2DO      OXT    n/a    C      START
 2DO      HXT    OXT    .      .
 2DO      C      OXT    CA     .
 2DO      HC     C      .      .
 2DO      O      C      HO     .
 2DO      HO     O      .      .
 2DO      CA     C      CB     .
 2DO      HCA    CA     .      .
 2DO      N      CA     H      .
 2DO      H2     N      .      .
 2DO      H      N      .      .
 2DO      CB     CA     CG     .
 2DO      HB2    CB     .      .
 2DO      HB3    CB     .      .
 2DO      CG     CB     CD     .
 2DO      HG2    CG     .      .
 2DO      HG3    CG     .      .
 2DO      CD     CG     CE     .
 2DO      HD2    CD     .      .
 2DO      HD3    CD     .      .
 2DO      CE     CD     HE1    .
 2DO      HE3    CE     .      .
 2DO      HE2    CE     .      .
 2DO      HE1    CE     .      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
 2DO      N      CA        single      1.450    0.020
 2DO      H      N         single      1.010    0.020
 2DO      H2     N         single      1.010    0.020
 2DO      CA     C         single      1.524    0.020
 2DO      CB     CA        single      1.524    0.020
 2DO      HCA    CA        single      1.099    0.020
 2DO      O      C         single      1.432    0.020
 2DO      C      OXT       single      1.432    0.020
 2DO      HC     C         single      1.099    0.020
 2DO      CG     CB        single      1.524    0.020
 2DO      HB2    CB        single      1.092    0.020
 2DO      HB3    CB        single      1.092    0.020
 2DO      CD     CG        single      1.524    0.020
 2DO      HG2    CG        single      1.092    0.020
 2DO      HG3    CG        single      1.092    0.020
 2DO      CE     CD        single      1.513    0.020
 2DO      HD2    CD        single      1.092    0.020
 2DO      HD3    CD        single      1.092    0.020
 2DO      HE1    CE        single      1.059    0.020
 2DO      HE2    CE        single      1.059    0.020
 2DO      HE3    CE        single      1.059    0.020
 2DO      HO     O         single      0.967    0.020
 2DO      HXT    OXT       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
 2DO      HXT    OXT    C       109.470    3.000
 2DO      OXT    C      HC      109.470    3.000
 2DO      OXT    C      O       109.500    3.000
 2DO      OXT    C      CA      109.470    3.000
 2DO      HC     C      O       109.470    3.000
 2DO      HC     C      CA      108.340    3.000
 2DO      O      C      CA      109.470    3.000
 2DO      C      O      HO      109.470    3.000
 2DO      C      CA     HCA     108.340    3.000
 2DO      C      CA     N       109.470    3.000
 2DO      C      CA     CB      111.000    3.000
 2DO      HCA    CA     N       109.470    3.000
 2DO      HCA    CA     CB      108.340    3.000
 2DO      N      CA     CB      109.470    3.000
 2DO      CA     N      H2      120.000    3.000
 2DO      CA     N      H       120.000    3.000
 2DO      H2     N      H       120.000    3.000
 2DO      CA     CB     HB2     109.470    3.000
 2DO      CA     CB     HB3     109.470    3.000
 2DO      CA     CB     CG      111.000    3.000
 2DO      HB2    CB     HB3     107.900    3.000
 2DO      HB2    CB     CG      109.470    3.000
 2DO      HB3    CB     CG      109.470    3.000
 2DO      CB     CG     HG2     109.470    3.000
 2DO      CB     CG     HG3     109.470    3.000
 2DO      CB     CG     CD      111.000    3.000
 2DO      HG2    CG     HG3     107.900    3.000
 2DO      HG2    CG     CD      109.470    3.000
 2DO      HG3    CG     CD      109.470    3.000
 2DO      CG     CD     HD2     109.470    3.000
 2DO      CG     CD     HD3     109.470    3.000
 2DO      CG     CD     CE      111.000    3.000
 2DO      HD2    CD     HD3     107.900    3.000
 2DO      HD2    CD     CE      109.470    3.000
 2DO      HD3    CD     CE      109.470    3.000
 2DO      CD     CE     HE3     109.470    3.000
 2DO      CD     CE     HE2     109.470    3.000
 2DO      CD     CE     HE1     109.470    3.000
 2DO      HE3    CE     HE2     109.470    3.000
 2DO      HE3    CE     HE1     109.470    3.000
 2DO      HE2    CE     HE1     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
 2DO      var_1    HXT    OXT    C      CA       -60.056   20.000   1
 2DO      var_2    OXT    C      O      HO        60.001   20.000   1
 2DO      var_3    OXT    C      CA     CB       -59.975   20.000   3
 2DO      var_4    C      CA     N      H         59.985   20.000   1
 2DO      var_5    C      CA     CB     CG       175.010   20.000   3
 2DO      var_6    CA     CB     CG     CD       179.969   20.000   3
 2DO      var_7    CB     CG     CD     CE       179.998   20.000   3
 2DO      var_8    CG     CD     CE     HE1     -179.957   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
 2DO      chir_01  CA     N      C      CB        positiv
 2DO      chir_02  C      CA     O      OXT       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
 2DO      plan-1    N         0.020
 2DO      plan-1    CA        0.000
 2DO      plan-1    H         0.000
 2DO      plan-1    H2        0.000
# ------------------------------------------------------
