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
1MR      1MR 'N-METHYLANILINE                     ' non-polymer        17   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_1MR
#
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
 1MR           CAA    C    CH3       0.000      0.000    0.000    0.000
 1MR           HAA1   H    H         0.000      0.616   -0.785    0.349
 1MR           HAA2   H    H         0.000      0.042    0.045   -1.056
 1MR           HAA3   H    H         0.000      0.327    0.919    0.409
 1MR           NAG    N    NH1       0.000     -1.350   -0.243    0.408
 1MR           HNAG   H    H         0.000     -1.553   -0.301    1.396
 1MR           CAH    C    CR6       0.000     -2.409   -0.407   -0.508
 1MR           CAF    C    CR16      0.000     -2.164   -0.946   -1.771
 1MR           HAF    H    H         0.000     -1.159   -1.240   -2.048
 1MR           CAD    C    CR16      0.000     -3.212   -1.106   -2.677
 1MR           HAD    H    H         0.000     -3.021   -1.525   -3.657
 1MR           CAB    C    CR16      0.000     -4.506   -0.727   -2.320
 1MR           HAB    H    H         0.000     -5.320   -0.851   -3.023
 1MR           CAC    C    CR16      0.000     -4.752   -0.188   -1.058
 1MR           HAC    H    H         0.000     -5.756    0.106   -0.781
 1MR           CAE    C    CR16      0.000     -3.703   -0.027   -0.152
 1MR           HAE    H    H         0.000     -3.894    0.391    0.829
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
 1MR      CAA    n/a    NAG    START
 1MR      HAA1   CAA    .      .
 1MR      HAA2   CAA    .      .
 1MR      HAA3   CAA    .      .
 1MR      NAG    CAA    CAH    .
 1MR      HNAG   NAG    .      .
 1MR      CAH    NAG    CAF    .
 1MR      CAF    CAH    CAD    .
 1MR      HAF    CAF    .      .
 1MR      CAD    CAF    CAB    .
 1MR      HAD    CAD    .      .
 1MR      CAB    CAD    CAC    .
 1MR      HAB    CAB    .      .
 1MR      CAC    CAB    CAE    .
 1MR      HAC    CAC    .      .
 1MR      CAE    CAC    HAE    .
 1MR      HAE    CAE    .      END
 1MR      CAH    CAE    .    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
 1MR      NAG    CAA       single      1.450    0.020
 1MR      HAA1   CAA       single      1.059    0.020
 1MR      HAA2   CAA       single      1.059    0.020
 1MR      HAA3   CAA       single      1.059    0.020
 1MR      CAH    NAG       single      1.350    0.020
 1MR      HNAG   NAG       single      1.010    0.020
 1MR      CAH    CAE       double      1.390    0.020
 1MR      CAF    CAH       single      1.390    0.020
 1MR      CAE    CAC       single      1.390    0.020
 1MR      HAE    CAE       single      1.083    0.020
 1MR      CAC    CAB       double      1.390    0.020
 1MR      HAC    CAC       single      1.083    0.020
 1MR      CAB    CAD       single      1.390    0.020
 1MR      HAB    CAB       single      1.083    0.020
 1MR      CAD    CAF       double      1.390    0.020
 1MR      HAD    CAD       single      1.083    0.020
 1MR      HAF    CAF       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
 1MR      HAA1   CAA    HAA2    109.470    3.000
 1MR      HAA1   CAA    HAA3    109.470    3.000
 1MR      HAA2   CAA    HAA3    109.470    3.000
 1MR      HAA1   CAA    NAG     109.470    3.000
 1MR      HAA2   CAA    NAG     109.470    3.000
 1MR      HAA3   CAA    NAG     109.470    3.000
 1MR      CAA    NAG    HNAG    118.500    3.000
 1MR      CAA    NAG    CAH     120.000    3.000
 1MR      HNAG   NAG    CAH     120.000    3.000
 1MR      NAG    CAH    CAF     120.000    3.000
 1MR      NAG    CAH    CAE     120.000    3.000
 1MR      CAF    CAH    CAE     120.000    3.000
 1MR      CAH    CAF    HAF     120.000    3.000
 1MR      CAH    CAF    CAD     120.000    3.000
 1MR      HAF    CAF    CAD     120.000    3.000
 1MR      CAF    CAD    HAD     120.000    3.000
 1MR      CAF    CAD    CAB     120.000    3.000
 1MR      HAD    CAD    CAB     120.000    3.000
 1MR      CAD    CAB    HAB     120.000    3.000
 1MR      CAD    CAB    CAC     120.000    3.000
 1MR      HAB    CAB    CAC     120.000    3.000
 1MR      CAB    CAC    HAC     120.000    3.000
 1MR      CAB    CAC    CAE     120.000    3.000
 1MR      HAC    CAC    CAE     120.000    3.000
 1MR      CAC    CAE    HAE     120.000    3.000
 1MR      CAC    CAE    CAH     120.000    3.000
 1MR      HAE    CAE    CAH     120.000    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
 1MR      var_1    HAA3   CAA    NAG    CAH      120.784   20.000   1
 1MR      var_2    CAA    NAG    CAH    CAF       29.846   20.000   1
 1MR      CONST_1  NAG    CAH    CAE    CAC      180.000    0.000   0
 1MR      CONST_2  NAG    CAH    CAF    CAD      180.000    0.000   0
 1MR      CONST_3  CAH    CAF    CAD    CAB        0.000    0.000   0
 1MR      CONST_4  CAF    CAD    CAB    CAC        0.000    0.000   0
 1MR      CONST_5  CAD    CAB    CAC    CAE        0.000    0.000   0
 1MR      CONST_6  CAB    CAC    CAE    CAH        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
 1MR      plan-1    NAG       0.020
 1MR      plan-1    CAA       0.020
 1MR      plan-1    CAH       0.020
 1MR      plan-1    HNAG      0.020
 1MR      plan-2    CAH       0.020
 1MR      plan-2    NAG       0.020
 1MR      plan-2    CAE       0.020
 1MR      plan-2    CAF       0.020
 1MR      plan-2    CAC       0.020
 1MR      plan-2    CAB       0.020
 1MR      plan-2    CAD       0.020
 1MR      plan-2    HAE       0.020
 1MR      plan-2    HAC       0.020
 1MR      plan-2    HAB       0.020
 1MR      plan-2    HAD       0.020
 1MR      plan-2    HAF       0.020
 1MR      plan-2    HNAG      0.020
# ------------------------------------------------------
