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
2MI      2MI '2-METHYL-1H-INDOLE                  ' non-polymer        19  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2MI
#
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
 2MI           CAJ    C    CH3       0.000      0.000    0.000    0.000
 2MI           HAJ1   H    H         0.000      0.353    0.007    0.998
 2MI           HAJ2   H    H         0.000      0.370   -0.857   -0.499
 2MI           HAJ3   H    H         0.000      0.336    0.872   -0.499
 2MI           CAG    C    CR5       0.000     -1.507   -0.030    0.000
 2MI           NAE    N    NR15      0.000     -2.314    1.073    0.000
 2MI           HAE    H    H         0.000     -1.980    2.058   -0.001
 2MI           CAB    C    CR56      0.000     -3.636    0.687    0.000
 2MI           CAA    C    CR56      0.000     -3.657   -0.720    0.001
 2MI           CAC    C    CR15      0.000     -2.255   -1.145   -0.004
 2MI           HAC    H    H         0.000     -1.890   -2.164   -0.011
 2MI           CAF    C    CR16      0.000     -4.839    1.385   -0.001
 2MI           HAF    H    H         0.000     -4.838    2.468   -0.002
 2MI           CAI    C    CR16      0.000     -6.031    0.695   -0.001
 2MI           HAI    H    H         0.000     -6.967    1.241   -0.002
 2MI           CAH    C    CR16      0.000     -6.046   -0.692    0.001
 2MI           HAH    H    H         0.000     -6.992   -1.219    0.002
 2MI           CAD    C    CR16      0.000     -4.876   -1.399    0.002
 2MI           HAD    H    H         0.000     -4.896   -2.482    0.004
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
 2MI      CAJ    n/a    CAG    START
 2MI      HAJ1   CAJ    .      .
 2MI      HAJ2   CAJ    .      .
 2MI      HAJ3   CAJ    .      .
 2MI      CAG    CAJ    NAE    .
 2MI      NAE    CAG    CAB    .
 2MI      HAE    NAE    .      .
 2MI      CAB    NAE    CAF    .
 2MI      CAA    CAB    CAC    .
 2MI      CAC    CAA    HAC    .
 2MI      HAC    CAC    .      .
 2MI      CAF    CAB    CAI    .
 2MI      HAF    CAF    .      .
 2MI      CAI    CAF    CAH    .
 2MI      HAI    CAI    .      .
 2MI      CAH    CAI    CAD    .
 2MI      HAH    CAH    .      .
 2MI      CAD    CAH    HAD    .
 2MI      HAD    CAD    .      END
 2MI      CAG    CAC    .    ADD
 2MI      CAA    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
 2MI      CAG    CAJ       single      1.506    0.020
 2MI      HAJ1   CAJ       single      1.059    0.020
 2MI      HAJ2   CAJ       single      1.059    0.020
 2MI      HAJ3   CAJ       single      1.059    0.020
 2MI      CAG    CAC       double      1.387    0.020
 2MI      NAE    CAG       single      1.340    0.020
 2MI      CAC    CAA       single      1.440    0.020
 2MI      HAC    CAC       single      1.083    0.020
 2MI      CAA    CAD       single      1.390    0.020
 2MI      CAA    CAB       double      1.490    0.020
 2MI      CAD    CAH       double      1.390    0.020
 2MI      HAD    CAD       single      1.083    0.020
 2MI      CAH    CAI       single      1.390    0.020
 2MI      HAH    CAH       single      1.083    0.020
 2MI      CAI    CAF       double      1.390    0.020
 2MI      HAI    CAI       single      1.083    0.020
 2MI      CAF    CAB       single      1.390    0.020
 2MI      HAF    CAF       single      1.083    0.020
 2MI      CAB    NAE       single      1.340    0.020
 2MI      HAE    NAE       single      1.040    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
 2MI      HAJ1   CAJ    HAJ2    109.470    3.000
 2MI      HAJ1   CAJ    HAJ3    109.470    3.000
 2MI      HAJ2   CAJ    HAJ3    109.470    3.000
 2MI      HAJ1   CAJ    CAG     109.470    3.000
 2MI      HAJ2   CAJ    CAG     109.470    3.000
 2MI      HAJ3   CAJ    CAG     109.470    3.000
 2MI      CAJ    CAG    NAE     126.000    3.000
 2MI      CAJ    CAG    CAC     108.000    3.000
 2MI      NAE    CAG    CAC     108.000    3.000
 2MI      CAG    NAE    HAE     126.000    3.000
 2MI      CAG    NAE    CAB     108.000    3.000
 2MI      HAE    NAE    CAB     126.000    3.000
 2MI      NAE    CAB    CAA     108.000    3.000
 2MI      NAE    CAB    CAF     132.000    3.000
 2MI      CAA    CAB    CAF     120.000    3.000
 2MI      CAB    CAA    CAC     120.000    3.000
 2MI      CAB    CAA    CAD     120.000    3.000
 2MI      CAC    CAA    CAD     126.000    3.000
 2MI      CAA    CAC    HAC     108.000    3.000
 2MI      CAA    CAC    CAG     108.000    3.000
 2MI      HAC    CAC    CAG     126.000    3.000
 2MI      CAB    CAF    HAF     120.000    3.000
 2MI      CAB    CAF    CAI     120.000    3.000
 2MI      HAF    CAF    CAI     120.000    3.000
 2MI      CAF    CAI    HAI     120.000    3.000
 2MI      CAF    CAI    CAH     120.000    3.000
 2MI      HAI    CAI    CAH     120.000    3.000
 2MI      CAI    CAH    HAH     120.000    3.000
 2MI      CAI    CAH    CAD     120.000    3.000
 2MI      HAH    CAH    CAD     120.000    3.000
 2MI      CAH    CAD    HAD     120.000    3.000
 2MI      CAH    CAD    CAA     120.000    3.000
 2MI      HAD    CAD    CAA     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
 2MI      var_1    HAJ3   CAJ    CAG    NAE      -29.939   20.000   1
 2MI      CONST_1  CAJ    CAG    CAC    CAA      180.000    0.000   0
 2MI      CONST_2  CAJ    CAG    NAE    CAB      180.000    0.000   0
 2MI      CONST_3  CAG    NAE    CAB    CAF      180.000    0.000   0
 2MI      CONST_4  NAE    CAB    CAA    CAC        0.000    0.000   0
 2MI      CONST_5  CAB    CAA    CAD    CAH        0.000    0.000   0
 2MI      CONST_6  CAB    CAA    CAC    CAG        0.000    0.000   0
 2MI      CONST_7  NAE    CAB    CAF    CAI      180.000    0.000   0
 2MI      CONST_8  CAB    CAF    CAI    CAH        0.000    0.000   0
 2MI      CONST_9  CAF    CAI    CAH    CAD        0.000    0.000   0
 2MI      CONST_10 CAI    CAH    CAD    CAA        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
 2MI      plan-1    CAG       0.020
 2MI      plan-1    CAJ       0.020
 2MI      plan-1    CAC       0.020
 2MI      plan-1    NAE       0.020
 2MI      plan-1    CAA       0.020
 2MI      plan-1    HAC       0.020
 2MI      plan-1    CAD       0.020
 2MI      plan-1    CAB       0.020
 2MI      plan-1    CAH       0.020
 2MI      plan-1    CAI       0.020
 2MI      plan-1    CAF       0.020
 2MI      plan-1    HAD       0.020
 2MI      plan-1    HAH       0.020
 2MI      plan-1    HAI       0.020
 2MI      plan-1    HAF       0.020
 2MI      plan-1    HAE       0.020
# ------------------------------------------------------
