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
MMU      MMU '1,3-dimethylurea                    ' non-polymer        14   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MMU
#
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
 MMU           OAC    O    O         0.000      0.000    0.000    0.000
 MMU           CAF    C    C         0.000     -0.938   -0.772    0.000
 MMU           N2     N    NH1       0.000     -0.716   -2.102    0.000
 MMU           HN2    H    H         0.000     -1.496   -2.744    0.000
 MMU           CAB    C    CH3       0.000      0.656   -2.616    0.000
 MMU           HABB   H    H         0.000      1.165   -2.274    0.865
 MMU           HABA   H    H         0.000      0.639   -3.676    0.000
 MMU           HAB    H    H         0.000      1.165   -2.273   -0.865
 MMU           N1     N    NH1       0.000     -2.200   -0.300    0.000
 MMU           HN1    H    H         0.000     -2.979   -0.943    0.000
 MMU           CAA    C    CH3       0.000     -2.442    1.145    0.000
 MMU           HAAB   H    H         0.000     -3.485    1.332    0.000
 MMU           HAAA   H    H         0.000     -2.009    1.579    0.865
 MMU           HAA    H    H         0.000     -2.008    1.579   -0.865
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
 MMU      OAC    n/a    CAF    START
 MMU      CAF    OAC    N1     .
 MMU      N2     CAF    CAB    .
 MMU      HN2    N2     .      .
 MMU      CAB    N2     HAB    .
 MMU      HABB   CAB    .      .
 MMU      HABA   CAB    .      .
 MMU      HAB    CAB    .      .
 MMU      N1     CAF    CAA    .
 MMU      HN1    N1     .      .
 MMU      CAA    N1     HAA    .
 MMU      HAAB   CAA    .      .
 MMU      HAAA   CAA    .      .
 MMU      HAA    CAA    .      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
 MMU      CAA    N1        single      1.450    0.020
 MMU      N1     CAF       single      1.330    0.020
 MMU      CAB    N2        single      1.450    0.020
 MMU      N2     CAF       single      1.330    0.020
 MMU      CAF    OAC       double      1.220    0.020
 MMU      HN1    N1        single      1.010    0.020
 MMU      HN2    N2        single      1.010    0.020
 MMU      HAA    CAA       single      1.059    0.020
 MMU      HAAA   CAA       single      1.059    0.020
 MMU      HAAB   CAA       single      1.059    0.020
 MMU      HAB    CAB       single      1.059    0.020
 MMU      HABA   CAB       single      1.059    0.020
 MMU      HABB   CAB       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
 MMU      OAC    CAF    N2      123.000    3.000
 MMU      OAC    CAF    N1      123.000    3.000
 MMU      N2     CAF    N1      120.000    3.000
 MMU      CAF    N2     HN2     120.000    3.000
 MMU      CAF    N2     CAB     121.500    3.000
 MMU      HN2    N2     CAB     118.500    3.000
 MMU      N2     CAB    HABB    109.470    3.000
 MMU      N2     CAB    HABA    109.470    3.000
 MMU      N2     CAB    HAB     109.470    3.000
 MMU      HABB   CAB    HABA    109.470    3.000
 MMU      HABB   CAB    HAB     109.470    3.000
 MMU      HABA   CAB    HAB     109.470    3.000
 MMU      CAF    N1     HN1     120.000    3.000
 MMU      CAF    N1     CAA     121.500    3.000
 MMU      HN1    N1     CAA     118.500    3.000
 MMU      N1     CAA    HAAB    109.470    3.000
 MMU      N1     CAA    HAAA    109.470    3.000
 MMU      N1     CAA    HAA     109.470    3.000
 MMU      HAAB   CAA    HAAA    109.470    3.000
 MMU      HAAB   CAA    HAA     109.470    3.000
 MMU      HAAA   CAA    HAA     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
 MMU      CONST_1  OAC    CAF    N2     CAB        0.000    0.000   0
 MMU      var_1    CAF    N2     CAB    HAB      -59.986   20.000   1
 MMU      CONST_2  OAC    CAF    N1     CAA        0.000    0.000   0
 MMU      var_2    CAF    N1     CAA    HAA       59.986   20.000   1
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
 MMU      plan-1    N1        0.020
 MMU      plan-1    CAA       0.020
 MMU      plan-1    CAF       0.020
 MMU      plan-1    HN1       0.020
 MMU      plan-2    N2        0.020
 MMU      plan-2    CAB       0.020
 MMU      plan-2    CAF       0.020
 MMU      plan-2    HN2       0.020
 MMU      plan-3    CAF       0.020
 MMU      plan-3    N1        0.020
 MMU      plan-3    N2        0.020
 MMU      plan-3    OAC       0.020
 MMU      plan-3    HN1       0.020
 MMU      plan-3    HN2       0.020
# ------------------------------------------------------
