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
MB3      MB3 '1-methylpyrrolidin-2-one            ' non-polymer        16   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MB3
#
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
 MB3           OAB    O    O         0.000      0.000    0.000    0.000
 MB3           CAF    C    C         0.000     -1.199    0.170   -0.056
 MB3           CAD    C    CH2       0.000     -2.230   -0.936   -0.121
 MB3           HADA   H    H         0.000     -2.024   -1.730    0.600
 MB3           HAD    H    H         0.000     -2.306   -1.367   -1.122
 MB3           NAG    N    N         0.000     -1.808    1.369   -0.069
 MB3           CAA    C    CH3       0.000     -1.104    2.653   -0.008
 MB3           HAAB   H    H         0.000     -0.149    2.556   -0.457
 MB3           HAAA   H    H         0.000     -1.662    3.389   -0.526
 MB3           HAA    H    H         0.000     -0.988    2.947    1.004
 MB3           CAE    C    CH2       0.000     -3.266    1.227   -0.150
 MB3           HAE    H    H         0.000     -3.628    1.411   -1.164
 MB3           HAEA   H    H         0.000     -3.772    1.900    0.544
 MB3           CAC    C    CH2       0.000     -3.559   -0.237    0.244
 MB3           HACA   H    H         0.000     -4.375   -0.681   -0.330
 MB3           HAC    H    H         0.000     -3.756   -0.363    1.311
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
 MB3      OAB    n/a    CAF    START
 MB3      CAF    OAB    NAG    .
 MB3      CAD    CAF    HAD    .
 MB3      HADA   CAD    .      .
 MB3      HAD    CAD    .      .
 MB3      NAG    CAF    CAE    .
 MB3      CAA    NAG    HAA    .
 MB3      HAAB   CAA    .      .
 MB3      HAAA   CAA    .      .
 MB3      HAA    CAA    .      .
 MB3      CAE    NAG    CAC    .
 MB3      HAE    CAE    .      .
 MB3      HAEA   CAE    .      .
 MB3      CAC    CAE    HAC    .
 MB3      HACA   CAC    .      .
 MB3      HAC    CAC    .      END
 MB3      CAC    CAD    .    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
 MB3      CAA    NAG       single      1.455    0.020
 MB3      HAA    CAA       single      1.059    0.020
 MB3      HAAA   CAA       single      1.059    0.020
 MB3      HAAB   CAA       single      1.059    0.020
 MB3      CAF    OAB       double      1.220    0.020
 MB3      CAC    CAE       single      1.524    0.020
 MB3      CAC    CAD       single      1.524    0.020
 MB3      HAC    CAC       single      1.092    0.020
 MB3      HACA   CAC       single      1.092    0.020
 MB3      CAD    CAF       single      1.510    0.020
 MB3      HAD    CAD       single      1.092    0.020
 MB3      HADA   CAD       single      1.092    0.020
 MB3      CAE    NAG       single      1.455    0.020
 MB3      HAE    CAE       single      1.092    0.020
 MB3      HAEA   CAE       single      1.092    0.020
 MB3      NAG    CAF       single      1.330    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
 MB3      OAB    CAF    CAD     120.500    3.000
 MB3      OAB    CAF    NAG     123.000    3.000
 MB3      CAD    CAF    NAG     116.500    3.000
 MB3      CAF    CAD    HADA    109.470    3.000
 MB3      CAF    CAD    HAD     109.470    3.000
 MB3      CAF    CAD    CAC     109.470    3.000
 MB3      HADA   CAD    HAD     107.900    3.000
 MB3      HADA   CAD    CAC     109.470    3.000
 MB3      HAD    CAD    CAC     109.470    3.000
 MB3      CAF    NAG    CAA     127.000    3.000
 MB3      CAF    NAG    CAE     127.000    3.000
 MB3      CAA    NAG    CAE     120.000    3.000
 MB3      NAG    CAA    HAAB    109.470    3.000
 MB3      NAG    CAA    HAAA    109.470    3.000
 MB3      NAG    CAA    HAA     109.470    3.000
 MB3      HAAB   CAA    HAAA    109.470    3.000
 MB3      HAAB   CAA    HAA     109.470    3.000
 MB3      HAAA   CAA    HAA     109.470    3.000
 MB3      NAG    CAE    HAE     109.470    3.000
 MB3      NAG    CAE    HAEA    109.470    3.000
 MB3      NAG    CAE    CAC     105.000    3.000
 MB3      HAE    CAE    HAEA    107.900    3.000
 MB3      HAE    CAE    CAC     109.470    3.000
 MB3      HAEA   CAE    CAC     109.470    3.000
 MB3      CAE    CAC    HACA    109.470    3.000
 MB3      CAE    CAC    HAC     109.470    3.000
 MB3      CAE    CAC    CAD     111.000    3.000
 MB3      HACA   CAC    HAC     107.900    3.000
 MB3      HACA   CAC    CAD     109.470    3.000
 MB3      HAC    CAC    CAD     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
 MB3      var_1    OAB    CAF    CAD    CAC      150.000   20.000   3
 MB3      CONST_1  OAB    CAF    NAG    CAE      180.000    0.000   0
 MB3      var_2    CAF    NAG    CAA    HAA      -90.046   20.000   1
 MB3      var_3    CAF    NAG    CAE    CAC       30.000   20.000   1
 MB3      var_4    NAG    CAE    CAC    CAD      -30.000   20.000   3
 MB3      var_5    CAE    CAC    CAD    CAF       30.000   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
 MB3      plan-1    CAF       0.020
 MB3      plan-1    OAB       0.020
 MB3      plan-1    CAD       0.020
 MB3      plan-1    NAG       0.020
 MB3      plan-2    NAG       0.020
 MB3      plan-2    CAA       0.020
 MB3      plan-2    CAE       0.020
 MB3      plan-2    CAF       0.020
# ------------------------------------------------------
