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
AAC      AAC 'ACETYLAMINO-ACETIC ACID             ' non-polymer        14   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AAC
#
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
 AAC           O3     O    O         0.000      0.000    0.000    0.000
 AAC           C3     C    C         0.000     -1.040    0.000    0.623
 AAC           C4     C    CH3       0.000     -1.016    0.000    2.129
 AAC           HC43   H    H         0.000     -1.509    0.865    2.491
 AAC           HC42   H    H         0.000     -1.509   -0.865    2.491
 AAC           HC41   H    H         0.000     -0.012    0.000    2.467
 AAC           N1     N    NH1       0.000     -2.218    0.000   -0.033
 AAC           HN1    H    H         0.000     -3.085    0.000    0.485
 AAC           C2     C    CH2       0.000     -2.240    0.000   -1.497
 AAC           HC21   H    H         0.000     -1.729   -0.891   -1.868
 AAC           HC22   H    H         0.000     -1.729    0.891   -1.868
 AAC           C1     C    C         0.000     -3.668    0.000   -1.978
 AAC           O1     O    OC       -0.500     -3.916    0.000   -3.204
 AAC           O2     O    OC       -0.500     -4.606    0.000   -1.150
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
 AAC      O3     n/a    C3     START
 AAC      C3     O3     N1     .
 AAC      C4     C3     HC41   .
 AAC      HC43   C4     .      .
 AAC      HC42   C4     .      .
 AAC      HC41   C4     .      .
 AAC      N1     C3     C2     .
 AAC      HN1    N1     .      .
 AAC      C2     N1     C1     .
 AAC      HC21   C2     .      .
 AAC      HC22   C2     .      .
 AAC      C1     C2     O2     .
 AAC      O1     C1     .      .
 AAC      O2     C1     .      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
 AAC      C1     C2        single      1.510    0.020
 AAC      O1     C1        deloc       1.250    0.020
 AAC      O2     C1        deloc       1.250    0.020
 AAC      C2     N1        single      1.450    0.020
 AAC      HC21   C2        single      1.092    0.020
 AAC      HC22   C2        single      1.092    0.020
 AAC      C4     C3        single      1.500    0.020
 AAC      N1     C3        single      1.330    0.020
 AAC      C3     O3        double      1.220    0.020
 AAC      HC41   C4        single      1.059    0.020
 AAC      HC42   C4        single      1.059    0.020
 AAC      HC43   C4        single      1.059    0.020
 AAC      HN1    N1        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
 AAC      O3     C3     C4      123.000    3.000
 AAC      O3     C3     N1      123.000    3.000
 AAC      C4     C3     N1      116.500    3.000
 AAC      C3     C4     HC43    109.470    3.000
 AAC      C3     C4     HC42    109.470    3.000
 AAC      C3     C4     HC41    109.470    3.000
 AAC      HC43   C4     HC42    109.470    3.000
 AAC      HC43   C4     HC41    109.470    3.000
 AAC      HC42   C4     HC41    109.470    3.000
 AAC      C3     N1     HN1     120.000    3.000
 AAC      C3     N1     C2      121.500    3.000
 AAC      HN1    N1     C2      118.500    3.000
 AAC      N1     C2     HC21    109.470    3.000
 AAC      N1     C2     HC22    109.470    3.000
 AAC      N1     C2     C1      111.600    3.000
 AAC      HC21   C2     HC22    107.900    3.000
 AAC      HC21   C2     C1      109.470    3.000
 AAC      HC22   C2     C1      109.470    3.000
 AAC      C2     C1     O1      118.500    3.000
 AAC      C2     C1     O2      118.500    3.000
 AAC      O1     C1     O2      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
 AAC      var_1    O3     C3     C4     HC41       0.000   20.000   1
 AAC      CONST_1  O3     C3     N1     C2         0.000    0.000   0
 AAC      var_2    C3     N1     C2     C1       180.000   20.000   3
 AAC      var_3    N1     C2     C1     O2         0.000   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
 AAC      plan-1    C1        0.020
 AAC      plan-1    C2        0.020
 AAC      plan-1    O1        0.020
 AAC      plan-1    O2        0.020
 AAC      plan-2    C3        0.020
 AAC      plan-2    C4        0.020
 AAC      plan-2    N1        0.020
 AAC      plan-2    O3        0.020
 AAC      plan-2    HN1       0.020
 AAC      plan-3    N1        0.020
 AAC      plan-3    C2        0.020
 AAC      plan-3    C3        0.020
 AAC      plan-3    HN1       0.020
# ------------------------------------------------------
