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
SNN      SNN 'L-3-AMINOSUCCINIMIDE                ' non-polymer        14   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SNN
#
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
 SNN           O5     O    O         0.000      0.000    0.000    0.000
 SNN           C5     C    C         0.000     -1.207    0.030   -0.113
 SNN           N1     N    NH1       0.000     -2.027   -1.015    0.053
 SNN           HN     H    H         0.000     -1.695   -1.939    0.291
 SNN           C4     C    CH2       0.000     -2.024    1.254   -0.463
 SNN           H41    H    H         0.000     -1.774    1.651   -1.449
 SNN           H42    H    H         0.000     -1.926    2.046    0.283
 SNN           C3     C    CH1       0.000     -3.474    0.731   -0.470
 SNN           H3     H    H         0.000     -3.923    0.849   -1.467
 SNN           N3     N    NH2       0.000     -4.280    1.422    0.545
 SNN           HN32   H    H         0.000     -3.881    2.181    1.085
 SNN           HN31   H    H         0.000     -5.240    1.144    0.713
 SNN           C2     C    C         0.000     -3.324   -0.735   -0.124
 SNN           O2     O    O         0.000     -4.235   -1.530   -0.023
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
 SNN      O5     n/a    C5     START
 SNN      C5     O5     C4     .
 SNN      N1     C5     HN     .
 SNN      HN     N1     .      .
 SNN      C4     C5     C3     .
 SNN      H41    C4     .      .
 SNN      H42    C4     .      .
 SNN      C3     C4     C2     .
 SNN      H3     C3     .      .
 SNN      N3     C3     HN31   .
 SNN      HN32   N3     .      .
 SNN      HN31   N3     .      .
 SNN      C2     C3     O2     .
 SNN      O2     C2     .      END
 SNN      N1     C2     .    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
 SNN      N1     C2        single      1.330    0.020
 SNN      N1     C5        single      1.330    0.020
 SNN      HN     N1        single      1.010    0.020
 SNN      C2     C3        single      1.500    0.020
 SNN      O2     C2        double      1.220    0.020
 SNN      N3     C3        single      1.450    0.020
 SNN      C3     C4        single      1.524    0.020
 SNN      H3     C3        single      1.099    0.020
 SNN      HN31   N3        single      1.010    0.020
 SNN      HN32   N3        single      1.010    0.020
 SNN      C4     C5        single      1.510    0.020
 SNN      H41    C4        single      1.092    0.020
 SNN      H42    C4        single      1.092    0.020
 SNN      C5     O5        double      1.220    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
 SNN      O5     C5     N1      123.000    3.000
 SNN      O5     C5     C4      120.500    3.000
 SNN      N1     C5     C4      116.500    3.000
 SNN      C5     N1     HN      120.000    3.000
 SNN      C5     N1     C2      120.000    3.000
 SNN      HN     N1     C2      120.000    3.000
 SNN      C5     C4     H41     109.470    3.000
 SNN      C5     C4     H42     109.470    3.000
 SNN      C5     C4     C3      109.470    3.000
 SNN      H41    C4     H42     107.900    3.000
 SNN      H41    C4     C3      109.470    3.000
 SNN      H42    C4     C3      109.470    3.000
 SNN      C4     C3     H3      108.340    3.000
 SNN      C4     C3     N3      109.470    3.000
 SNN      C4     C3     C2      109.470    3.000
 SNN      H3     C3     N3      109.470    3.000
 SNN      H3     C3     C2      108.810    3.000
 SNN      N3     C3     C2      109.470    3.000
 SNN      C3     N3     HN32    120.000    3.000
 SNN      C3     N3     HN31    120.000    3.000
 SNN      HN32   N3     HN31    120.000    3.000
 SNN      C3     C2     O2      120.500    3.000
 SNN      C3     C2     N1      116.500    3.000
 SNN      O2     C2     N1      123.000    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
 SNN      CONST_1  O5     C5     N1     C2       180.000    0.000   0
 SNN      CONST_2  C5     N1     C2     C3         0.000    0.000   0
 SNN      var_1    O5     C5     C4     C3       180.000   20.000   3
 SNN      var_2    C5     C4     C3     C2         0.000   20.000   3
 SNN      var_3    C4     C3     N3     HN31    -175.556   20.000   1
 SNN      var_4    C4     C3     C2     O2       180.000   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
 SNN      chir_01  C3     C2     N3     C4        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
 SNN      plan-1    N1        0.020
 SNN      plan-1    C2        0.020
 SNN      plan-1    C5        0.020
 SNN      plan-1    HN        0.020
 SNN      plan-2    C2        0.020
 SNN      plan-2    N1        0.020
 SNN      plan-2    C3        0.020
 SNN      plan-2    O2        0.020
 SNN      plan-2    HN        0.020
 SNN      plan-3    N3        0.020
 SNN      plan-3    C3        0.020
 SNN      plan-3    HN31      0.020
 SNN      plan-3    HN32      0.020
 SNN      plan-4    C5        0.020
 SNN      plan-4    N1        0.020
 SNN      plan-4    C4        0.020
 SNN      plan-4    O5        0.020
 SNN      plan-4    HN        0.020
# ------------------------------------------------------
