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
DIB      DIB '3-AMINO-(DIMETHYLPROPYLAMINE)       ' non-polymer        21   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DIB
#
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
 DIB           CE2    C    CH3       0.000      0.000    0.000    0.000
 DIB           HE21   H    H         0.000     -0.001    0.279   -1.022
 DIB           HE22   H    H         0.000      0.878    0.366    0.465
 DIB           HE23   H    H         0.000     -0.027   -1.056    0.078
 DIB           ND     N    NT        0.000     -1.180    0.569    0.664
 DIB           CE1    C    CH3       0.000     -1.118    0.147    2.069
 DIB           HE13   H    H         0.000     -2.004    0.445    2.566
 DIB           HE12   H    H         0.000     -1.023   -0.906    2.117
 DIB           HE11   H    H         0.000     -0.282    0.599    2.537
 DIB           CG     C    CH2       0.000     -2.353   -0.088    0.075
 DIB           HG1    H    H         0.000     -3.251    0.221    0.615
 DIB           HG2    H    H         0.000     -2.239   -1.172    0.152
 DIB           CB     C    CH2       0.000     -2.478    0.309   -1.395
 DIB           HB1    H    H         0.000     -1.578    0.001   -1.932
 DIB           HB2    H    H         0.000     -2.591    1.393   -1.470
 DIB           CA     C    CH2       0.000     -3.700   -0.376   -2.009
 DIB           HA1    H    H         0.000     -4.598   -0.067   -1.470
 DIB           HA2    H    H         0.000     -3.585   -1.459   -1.932
 DIB           N      N    NH2       0.000     -3.820    0.006   -3.421
 DIB           HN2    H    H         0.000     -3.145    0.636   -3.840
 DIB           H      H    H         0.000     -4.578   -0.357   -3.987
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
 DIB      CE2    n/a    ND     START
 DIB      HE21   CE2    .      .
 DIB      HE22   CE2    .      .
 DIB      HE23   CE2    .      .
 DIB      ND     CE2    CG     .
 DIB      CE1    ND     HE11   .
 DIB      HE13   CE1    .      .
 DIB      HE12   CE1    .      .
 DIB      HE11   CE1    .      .
 DIB      CG     ND     CB     .
 DIB      HG1    CG     .      .
 DIB      HG2    CG     .      .
 DIB      CB     CG     CA     .
 DIB      HB1    CB     .      .
 DIB      HB2    CB     .      .
 DIB      CA     CB     N      .
 DIB      HA1    CA     .      .
 DIB      HA2    CA     .      .
 DIB      N      CA     H      .
 DIB      HN2    N      .      .
 DIB      H      N      .      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
 DIB      N      CA        single      1.450    0.020
 DIB      H      N         single      1.010    0.020
 DIB      HN2    N         single      1.010    0.020
 DIB      CA     CB        single      1.524    0.020
 DIB      HA1    CA        single      1.092    0.020
 DIB      HA2    CA        single      1.092    0.020
 DIB      CB     CG        single      1.524    0.020
 DIB      HB1    CB        single      1.092    0.020
 DIB      HB2    CB        single      1.092    0.020
 DIB      CG     ND        single      1.469    0.020
 DIB      HG1    CG        single      1.092    0.020
 DIB      HG2    CG        single      1.092    0.020
 DIB      CE1    ND        single      1.469    0.020
 DIB      ND     CE2       single      1.469    0.020
 DIB      HE11   CE1       single      1.059    0.020
 DIB      HE12   CE1       single      1.059    0.020
 DIB      HE13   CE1       single      1.059    0.020
 DIB      HE21   CE2       single      1.059    0.020
 DIB      HE22   CE2       single      1.059    0.020
 DIB      HE23   CE2       single      1.059    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
 DIB      HE21   CE2    HE22    109.470    3.000
 DIB      HE21   CE2    HE23    109.470    3.000
 DIB      HE22   CE2    HE23    109.470    3.000
 DIB      HE21   CE2    ND      109.470    3.000
 DIB      HE22   CE2    ND      109.470    3.000
 DIB      HE23   CE2    ND      109.470    3.000
 DIB      CE2    ND     CE1     109.470    3.000
 DIB      CE2    ND     CG      109.470    3.000
 DIB      CE1    ND     CG      109.470    3.000
 DIB      ND     CE1    HE13    109.470    3.000
 DIB      ND     CE1    HE12    109.470    3.000
 DIB      ND     CE1    HE11    109.470    3.000
 DIB      HE13   CE1    HE12    109.470    3.000
 DIB      HE13   CE1    HE11    109.470    3.000
 DIB      HE12   CE1    HE11    109.470    3.000
 DIB      ND     CG     HG1     109.470    3.000
 DIB      ND     CG     HG2     109.470    3.000
 DIB      ND     CG     CB      109.470    3.000
 DIB      HG1    CG     HG2     107.900    3.000
 DIB      HG1    CG     CB      109.470    3.000
 DIB      HG2    CG     CB      109.470    3.000
 DIB      CG     CB     HB1     109.470    3.000
 DIB      CG     CB     HB2     109.470    3.000
 DIB      CG     CB     CA      111.000    3.000
 DIB      HB1    CB     HB2     107.900    3.000
 DIB      HB1    CB     CA      109.470    3.000
 DIB      HB2    CB     CA      109.470    3.000
 DIB      CB     CA     HA1     109.470    3.000
 DIB      CB     CA     HA2     109.470    3.000
 DIB      CB     CA     N       109.470    3.000
 DIB      HA1    CA     HA2     107.900    3.000
 DIB      HA1    CA     N       109.470    3.000
 DIB      HA2    CA     N       109.470    3.000
 DIB      CA     N      HN2     120.000    3.000
 DIB      CA     N      H       120.000    3.000
 DIB      HN2    N      H       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
 DIB      var_1    HE23   CE2    ND     CG       -53.841   20.000   1
 DIB      var_2    CE2    ND     CE1    HE11      66.167   20.000   1
 DIB      var_3    CE2    ND     CG     CB       -66.173   20.000   1
 DIB      var_4    ND     CG     CB     CA       179.986   20.000   3
 DIB      var_5    CG     CB     CA     N        179.985   20.000   3
 DIB      var_6    CB     CA     N      H       -179.969   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
 DIB      chir_01  ND     CG     CE1    CE2       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
 DIB      plan-1    N         0.020
 DIB      plan-1    CA        0.000
 DIB      plan-1    H         0.000
 DIB      plan-1    HN2       0.000
# ------------------------------------------------------
