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
MR3      MR3 '1-METHYL-1H-PYRROLE                 ' non-polymer        13   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MR3
#
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
 MR3           CAA    C    CH3       0.000      0.000    0.000    0.000
 MR3           HAA1   H    H         0.000      0.781    0.268   -0.658
 MR3           HAA2   H    H         0.000      0.021    0.620    0.855
 MR3           HAA3   H    H         0.000      0.101   -1.011    0.286
 MR3           NAF    N    NR5       0.000     -1.266    0.174   -0.676
 MR3           CAE    C    CR15      0.000     -2.491   -0.153   -0.157
 MR3           HAE    H    H         0.000     -2.676   -0.581    0.821
 MR3           CAC    C    CR15      0.000     -3.446    0.160   -1.099
 MR3           HAC    H    H         0.000     -4.516    0.024   -0.998
 MR3           CAB    C    CR15      0.000     -2.771    0.693   -2.224
 MR3           HAB    H    H         0.000     -3.229    1.039   -3.142
 MR3           CAD    C    CR15      0.000     -1.424    0.689   -1.936
 MR3           HAD    H    H         0.000     -0.631    1.033   -2.589
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
 MR3      CAA    n/a    NAF    START
 MR3      HAA1   CAA    .      .
 MR3      HAA2   CAA    .      .
 MR3      HAA3   CAA    .      .
 MR3      NAF    CAA    CAE    .
 MR3      CAE    NAF    CAC    .
 MR3      HAE    CAE    .      .
 MR3      CAC    CAE    CAB    .
 MR3      HAC    CAC    .      .
 MR3      CAB    CAC    CAD    .
 MR3      HAB    CAB    .      .
 MR3      CAD    CAB    HAD    .
 MR3      HAD    CAD    .      END
 MR3      NAF    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
 MR3      NAF    CAA       single      1.485    0.020
 MR3      HAA1   CAA       single      1.059    0.020
 MR3      HAA2   CAA       single      1.059    0.020
 MR3      HAA3   CAA       single      1.059    0.020
 MR3      NAF    CAD       single      1.337    0.020
 MR3      CAE    NAF       single      1.337    0.020
 MR3      CAD    CAB       double      1.380    0.020
 MR3      HAD    CAD       single      1.083    0.020
 MR3      CAB    CAC       single      1.380    0.020
 MR3      HAB    CAB       single      1.083    0.020
 MR3      CAC    CAE       double      1.380    0.020
 MR3      HAC    CAC       single      1.083    0.020
 MR3      HAE    CAE       single      1.083    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
 MR3      HAA1   CAA    HAA2    109.470    3.000
 MR3      HAA1   CAA    HAA3    109.470    3.000
 MR3      HAA2   CAA    HAA3    109.470    3.000
 MR3      HAA1   CAA    NAF     109.470    3.000
 MR3      HAA2   CAA    NAF     109.470    3.000
 MR3      HAA3   CAA    NAF     109.470    3.000
 MR3      CAA    NAF    CAE     126.000    3.000
 MR3      CAA    NAF    CAD     126.000    3.000
 MR3      CAE    NAF    CAD     108.000    3.000
 MR3      NAF    CAE    HAE     126.000    3.000
 MR3      NAF    CAE    CAC     108.000    3.000
 MR3      HAE    CAE    CAC     126.000    3.000
 MR3      CAE    CAC    HAC     126.000    3.000
 MR3      CAE    CAC    CAB     108.000    3.000
 MR3      HAC    CAC    CAB     126.000    3.000
 MR3      CAC    CAB    HAB     126.000    3.000
 MR3      CAC    CAB    CAD     108.000    3.000
 MR3      HAB    CAB    CAD     126.000    3.000
 MR3      CAB    CAD    HAD     126.000    3.000
 MR3      CAB    CAD    NAF     108.000    3.000
 MR3      HAD    CAD    NAF     126.000    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
 MR3      var_1    HAA3   CAA    NAF    CAE       55.856   20.000   1
 MR3      CONST_1  CAA    NAF    CAD    CAB      180.000    0.000   0
 MR3      CONST_2  CAA    NAF    CAE    CAC      180.000    0.000   0
 MR3      CONST_3  NAF    CAE    CAC    CAB        0.000    0.000   0
 MR3      CONST_4  CAE    CAC    CAB    CAD        0.000    0.000   0
 MR3      CONST_5  CAC    CAB    CAD    NAF        0.000    0.000   0
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
 MR3      plan-1    NAF       0.020
 MR3      plan-1    CAA       0.020
 MR3      plan-1    CAD       0.020
 MR3      plan-1    CAE       0.020
 MR3      plan-1    CAB       0.020
 MR3      plan-1    CAC       0.020
 MR3      plan-1    HAD       0.020
 MR3      plan-1    HAB       0.020
 MR3      plan-1    HAC       0.020
 MR3      plan-1    HAE       0.020
# ------------------------------------------------------
