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
MXN      MXN '(2R)-hydroxy(phenyl)ethanenitrile   ' non-polymer        17  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MXN
#
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
 MXN           N9     N    NS        0.000      0.000    0.000    0.000
 MXN           C8     C    CSP       0.000     -1.084    0.010   -0.339
 MXN           C7     C    CH1       0.000     -2.489    0.022   -0.778
 MXN           H7     H    H         0.000     -2.542   -0.231   -1.846
 MXN           O10    O    OH1       0.000     -3.042    1.324   -0.568
 MXN           HO10   H    H         0.000     -2.996    1.545    0.371
 MXN           C1     C    CR6       0.000     -3.272   -0.991    0.017
 MXN           C6     C    CR16      0.000     -3.788   -0.650    1.253
 MXN           H6     H    H         0.000     -3.634    0.346    1.648
 MXN           C5     C    CR16      0.000     -4.501   -1.581    1.985
 MXN           H5     H    H         0.000     -4.904   -1.315    2.954
 MXN           C4     C    CR16      0.000     -4.700   -2.852    1.479
 MXN           H4     H    H         0.000     -5.260   -3.581    2.052
 MXN           C3     C    CR16      0.000     -4.185   -3.193    0.243
 MXN           H3     H    H         0.000     -4.341   -4.188   -0.153
 MXN           C2     C    CR16      0.000     -3.470   -2.262   -0.488
 MXN           H2     H    H         0.000     -3.066   -2.529   -1.456
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
 MXN      N9     n/a    C8     START
 MXN      C8     N9     C7     .
 MXN      C7     C8     C1     .
 MXN      H7     C7     .      .
 MXN      O10    C7     HO10   .
 MXN      HO10   O10    .      .
 MXN      C1     C7     C6     .
 MXN      C6     C1     C5     .
 MXN      H6     C6     .      .
 MXN      C5     C6     C4     .
 MXN      H5     C5     .      .
 MXN      C4     C5     C3     .
 MXN      H4     C4     .      .
 MXN      C3     C4     C2     .
 MXN      H3     C3     .      .
 MXN      C2     C3     H2     .
 MXN      H2     C2     .      END
 MXN      C1     C2     .    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
 MXN      C1     C7        single      1.480    0.020
 MXN      C1     C2        double      1.390    0.020
 MXN      C6     C1        single      1.390    0.020
 MXN      C2     C3        single      1.390    0.020
 MXN      H2     C2        single      1.083    0.020
 MXN      C3     C4        double      1.390    0.020
 MXN      H3     C3        single      1.083    0.020
 MXN      C4     C5        single      1.390    0.020
 MXN      H4     C4        single      1.083    0.020
 MXN      C5     C6        double      1.390    0.020
 MXN      H5     C5        single      1.083    0.020
 MXN      H6     C6        single      1.083    0.020
 MXN      O10    C7        single      1.432    0.020
 MXN      C7     C8        single      1.470    0.020
 MXN      H7     C7        single      1.099    0.020
 MXN      C8     N9        triple      1.158    0.020
 MXN      HO10   O10       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
 MXN      N9     C8     C7      180.000    3.000
 MXN      C8     C7     H7      109.500    3.000
 MXN      C8     C7     O10     109.500    3.000
 MXN      C8     C7     C1      109.500    3.000
 MXN      H7     C7     O10     109.470    3.000
 MXN      H7     C7     C1      109.470    3.000
 MXN      O10    C7     C1      109.470    3.000
 MXN      C7     O10    HO10    109.470    3.000
 MXN      C7     C1     C6      120.000    3.000
 MXN      C7     C1     C2      120.000    3.000
 MXN      C6     C1     C2      120.000    3.000
 MXN      C1     C6     H6      120.000    3.000
 MXN      C1     C6     C5      120.000    3.000
 MXN      H6     C6     C5      120.000    3.000
 MXN      C6     C5     H5      120.000    3.000
 MXN      C6     C5     C4      120.000    3.000
 MXN      H5     C5     C4      120.000    3.000
 MXN      C5     C4     H4      120.000    3.000
 MXN      C5     C4     C3      120.000    3.000
 MXN      H4     C4     C3      120.000    3.000
 MXN      C4     C3     H3      120.000    3.000
 MXN      C4     C3     C2      120.000    3.000
 MXN      H3     C3     C2      120.000    3.000
 MXN      C3     C2     H2      120.000    3.000
 MXN      C3     C2     C1      120.000    3.000
 MXN      H2     C2     C1      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
 MXN      var_1    N9     C8     C7     C1       -19.791   20.000   1
 MXN      var_2    C8     C7     O10    HO10     -60.062   20.000   1
 MXN      var_3    C8     C7     C1     C6        84.739   20.000   1
 MXN      CONST_1  C7     C1     C2     C3       180.000    0.000   0
 MXN      CONST_2  C7     C1     C6     C5       180.000    0.000   0
 MXN      CONST_3  C1     C6     C5     C4         0.000    0.000   0
 MXN      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 MXN      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 MXN      CONST_6  C4     C3     C2     C1         0.000    0.000   0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 MXN      chir_01  C7     C1     C8     O10       positiv
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
 MXN      plan-1    C1        0.020
 MXN      plan-1    C2        0.020
 MXN      plan-1    C6        0.020
 MXN      plan-1    C7        0.020
 MXN      plan-1    C3        0.020
 MXN      plan-1    C4        0.020
 MXN      plan-1    C5        0.020
 MXN      plan-1    H2        0.020
 MXN      plan-1    H3        0.020
 MXN      plan-1    H4        0.020
 MXN      plan-1    H5        0.020
 MXN      plan-1    H6        0.020
# ------------------------------------------------------
