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
12M      12M '(2-ETHYLPHENYL)METHANOL             ' non-polymer        22  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_12M
#
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
 12M           OAJ    O    OH1       0.000      0.000    0.000    0.000
 12M           HAJ    H    H         0.000      0.605    0.750    0.077
 12M           CAF    C    CH2       0.000     -1.341    0.449    0.200
 12M           HAF1   H    H         0.000     -1.590    1.198   -0.554
 12M           HAF2   H    H         0.000     -1.432    0.892    1.194
 12M           CAB    C    CR6       0.000     -2.285   -0.719    0.080
 12M           CAA    C    CR6       0.000     -3.644   -0.530    0.245
 12M           CAD    C    CH2       0.000     -4.183    0.847    0.540
 12M           HAD1   H    H         0.000     -3.476    1.386    1.174
 12M           HAD2   H    H         0.000     -5.141    0.759    1.058
 12M           CAH    C    CH3       0.000     -4.379    1.609   -0.772
 12M           HAH3   H    H         0.000     -3.450    1.695   -1.276
 12M           HAH2   H    H         0.000     -5.066    1.088   -1.389
 12M           HAH1   H    H         0.000     -4.757    2.579   -0.568
 12M           CAE    C    CR16      0.000     -1.792   -1.983   -0.186
 12M           HAE    H    H         0.000     -0.726   -2.133   -0.308
 12M           CAI    C    CR16      0.000     -2.656   -3.055   -0.296
 12M           HAI    H    H         0.000     -2.269   -4.044   -0.509
 12M           CAG    C    CR16      0.000     -4.016   -2.864   -0.136
 12M           HAG    H    H         0.000     -4.695   -3.704   -0.222
 12M           CAC    C    CR16      0.000     -4.510   -1.602    0.134
 12M           HAC    H    H         0.000     -5.576   -1.452    0.259
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
 12M      OAJ    n/a    CAF    START
 12M      HAJ    OAJ    .      .
 12M      CAF    OAJ    CAB    .
 12M      HAF1   CAF    .      .
 12M      HAF2   CAF    .      .
 12M      CAB    CAF    CAE    .
 12M      CAA    CAB    CAD    .
 12M      CAD    CAA    CAH    .
 12M      HAD1   CAD    .      .
 12M      HAD2   CAD    .      .
 12M      CAH    CAD    HAH1   .
 12M      HAH3   CAH    .      .
 12M      HAH2   CAH    .      .
 12M      HAH1   CAH    .      .
 12M      CAE    CAB    CAI    .
 12M      HAE    CAE    .      .
 12M      CAI    CAE    CAG    .
 12M      HAI    CAI    .      .
 12M      CAG    CAI    CAC    .
 12M      HAG    CAG    .      .
 12M      CAC    CAG    HAC    .
 12M      HAC    CAC    .      END
 12M      CAA    CAC    .    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
 12M      CAH    CAD       single      1.513    0.020
 12M      HAH1   CAH       single      1.059    0.020
 12M      HAH2   CAH       single      1.059    0.020
 12M      HAH3   CAH       single      1.059    0.020
 12M      CAD    CAA       single      1.511    0.020
 12M      HAD1   CAD       single      1.092    0.020
 12M      HAD2   CAD       single      1.092    0.020
 12M      CAA    CAC       double      1.390    0.020
 12M      CAA    CAB       single      1.487    0.020
 12M      CAC    CAG       single      1.390    0.020
 12M      HAC    CAC       single      1.083    0.020
 12M      CAG    CAI       double      1.390    0.020
 12M      HAG    CAG       single      1.083    0.020
 12M      CAI    CAE       single      1.390    0.020
 12M      HAI    CAI       single      1.083    0.020
 12M      CAE    CAB       double      1.390    0.020
 12M      HAE    CAE       single      1.083    0.020
 12M      CAB    CAF       single      1.511    0.020
 12M      CAF    OAJ       single      1.432    0.020
 12M      HAF1   CAF       single      1.092    0.020
 12M      HAF2   CAF       single      1.092    0.020
 12M      HAJ    OAJ       single      0.967    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
 12M      HAJ    OAJ    CAF     109.470    3.000
 12M      OAJ    CAF    HAF1    109.470    3.000
 12M      OAJ    CAF    HAF2    109.470    3.000
 12M      OAJ    CAF    CAB     109.500    3.000
 12M      HAF1   CAF    HAF2    107.900    3.000
 12M      HAF1   CAF    CAB     109.470    3.000
 12M      HAF2   CAF    CAB     109.470    3.000
 12M      CAF    CAB    CAA     120.000    3.000
 12M      CAF    CAB    CAE     120.000    3.000
 12M      CAA    CAB    CAE     120.000    3.000
 12M      CAB    CAA    CAD     120.000    3.000
 12M      CAB    CAA    CAC     120.000    3.000
 12M      CAD    CAA    CAC     120.000    3.000
 12M      CAA    CAD    HAD1    109.470    3.000
 12M      CAA    CAD    HAD2    109.470    3.000
 12M      CAA    CAD    CAH     109.500    3.000
 12M      HAD1   CAD    HAD2    107.900    3.000
 12M      HAD1   CAD    CAH     109.470    3.000
 12M      HAD2   CAD    CAH     109.470    3.000
 12M      CAD    CAH    HAH3    109.470    3.000
 12M      CAD    CAH    HAH2    109.470    3.000
 12M      CAD    CAH    HAH1    109.470    3.000
 12M      HAH3   CAH    HAH2    109.470    3.000
 12M      HAH3   CAH    HAH1    109.470    3.000
 12M      HAH2   CAH    HAH1    109.470    3.000
 12M      CAB    CAE    HAE     120.000    3.000
 12M      CAB    CAE    CAI     120.000    3.000
 12M      HAE    CAE    CAI     120.000    3.000
 12M      CAE    CAI    HAI     120.000    3.000
 12M      CAE    CAI    CAG     120.000    3.000
 12M      HAI    CAI    CAG     120.000    3.000
 12M      CAI    CAG    HAG     120.000    3.000
 12M      CAI    CAG    CAC     120.000    3.000
 12M      HAG    CAG    CAC     120.000    3.000
 12M      CAG    CAC    HAC     120.000    3.000
 12M      CAG    CAC    CAA     120.000    3.000
 12M      HAC    CAC    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
 12M      var_1    HAJ    OAJ    CAF    CAB     -179.962   20.000   1
 12M      var_2    OAJ    CAF    CAB    CAE        0.008   20.000   2
 12M      CONST_1  CAF    CAB    CAA    CAD        0.000    0.000   0
 12M      CONST_2  CAB    CAA    CAC    CAG        0.000    0.000   0
 12M      var_3    CAB    CAA    CAD    CAH       84.770   20.000   2
 12M      var_4    CAA    CAD    CAH    HAH1    -179.961   20.000   3
 12M      CONST_3  CAF    CAB    CAE    CAI      180.000    0.000   0
 12M      CONST_4  CAB    CAE    CAI    CAG        0.000    0.000   0
 12M      CONST_5  CAE    CAI    CAG    CAC        0.000    0.000   0
 12M      CONST_6  CAI    CAG    CAC    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
 12M      plan-1    CAA       0.020
 12M      plan-1    CAD       0.020
 12M      plan-1    CAC       0.020
 12M      plan-1    CAB       0.020
 12M      plan-1    CAG       0.020
 12M      plan-1    CAI       0.020
 12M      plan-1    CAE       0.020
 12M      plan-1    HAC       0.020
 12M      plan-1    HAG       0.020
 12M      plan-1    HAI       0.020
 12M      plan-1    HAE       0.020
 12M      plan-1    CAF       0.020
# ------------------------------------------------------
