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
3CN      3CN '3-AMINOPROPANE                      ' non-polymer        13   4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3CN
#
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
 3CN           ND     N    NH2       0.000      0.000    0.000    0.000
 3CN           HND1   H    H         0.000      0.245    0.981   -0.058
 3CN           HND2   H    H         0.000      0.736   -0.693    0.072
 3CN           CC     C    CH2       0.000     -1.409   -0.415   -0.019
 3CN           HC1    H    H         0.000     -1.643   -0.950    0.903
 3CN           HC2    H    H         0.000     -1.582   -1.072   -0.874
 3CN           CB     C    CH2       0.000     -2.304    0.821   -0.134
 3CN           HB1    H    H         0.000     -2.069    1.356   -1.057
 3CN           HB2    H    H         0.000     -2.128    1.477    0.721
 3CN           CA     C    CH3       0.000     -3.772    0.389   -0.154
 3CN           HA3    H    H         0.000     -4.003   -0.131    0.741
 3CN           HA2    H    H         0.000     -4.394    1.244   -0.233
 3CN           HA1    H    H         0.000     -3.945   -0.248   -0.983
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
 3CN      ND     n/a    CC     START
 3CN      HND1   ND     .      .
 3CN      HND2   ND     .      .
 3CN      CC     ND     CB     .
 3CN      HC1    CC     .      .
 3CN      HC2    CC     .      .
 3CN      CB     CC     CA     .
 3CN      HB1    CB     .      .
 3CN      HB2    CB     .      .
 3CN      CA     CB     HA1    .
 3CN      HA3    CA     .      .
 3CN      HA2    CA     .      .
 3CN      HA1    CA     .      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
 3CN      CA     CB        single      1.513    0.020
 3CN      HA1    CA        single      1.059    0.020
 3CN      HA2    CA        single      1.059    0.020
 3CN      HA3    CA        single      1.059    0.020
 3CN      CB     CC        single      1.524    0.020
 3CN      HB1    CB        single      1.092    0.020
 3CN      HB2    CB        single      1.092    0.020
 3CN      CC     ND        single      1.450    0.020
 3CN      HC1    CC        single      1.092    0.020
 3CN      HC2    CC        single      1.092    0.020
 3CN      HND1   ND        single      1.010    0.020
 3CN      HND2   ND        single      1.010    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
 3CN      HND1   ND     HND2    120.000    3.000
 3CN      HND1   ND     CC      120.000    3.000
 3CN      HND2   ND     CC      120.000    3.000
 3CN      ND     CC     HC1     109.470    3.000
 3CN      ND     CC     HC2     109.470    3.000
 3CN      ND     CC     CB      109.470    3.000
 3CN      HC1    CC     HC2     107.900    3.000
 3CN      HC1    CC     CB      109.470    3.000
 3CN      HC2    CC     CB      109.470    3.000
 3CN      CC     CB     HB1     109.470    3.000
 3CN      CC     CB     HB2     109.470    3.000
 3CN      CC     CB     CA      111.000    3.000
 3CN      HB1    CB     HB2     107.900    3.000
 3CN      HB1    CB     CA      109.470    3.000
 3CN      HB2    CB     CA      109.470    3.000
 3CN      CB     CA     HA3     109.470    3.000
 3CN      CB     CA     HA2     109.470    3.000
 3CN      CB     CA     HA1     109.470    3.000
 3CN      HA3    CA     HA2     109.470    3.000
 3CN      HA3    CA     HA1     109.470    3.000
 3CN      HA2    CA     HA1     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
 3CN      var_1    HND2   ND     CC     CB      -179.983   20.000   1
 3CN      var_2    ND     CC     CB     CA      -179.979   20.000   3
 3CN      var_3    CC     CB     CA     HA1      -60.019   20.000   3
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
 3CN      plan-1    ND        0.020
 3CN      plan-1    CC        0.000
 3CN      plan-1    HND1      0.000
 3CN      plan-1    HND2      0.000
# ------------------------------------------------------
