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
MNN      MNN '(S)-MANDELIC ACID NITRILE           ' non-polymer        17  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MNN
#
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
 MNN           N9     N    NS        0.000      0.000    0.000    0.000
 MNN           C8     C    CSP       0.000     -0.933    0.231    0.606
 MNN           C7     C    CH1       0.000     -2.142    0.529    1.391
 MNN           H7     H    H         0.000     -2.429    1.579    1.237
 MNN           O10    O    OH1       0.000     -3.207   -0.323    0.967
 MNN           H10    H    H         0.000     -2.954   -1.246    1.103
 MNN           C1     C    CR6       0.000     -1.862    0.294    2.852
 MNN           C6     C    CR16      0.000     -1.894   -0.989    3.365
 MNN           H6     H    H         0.000     -2.124   -1.826    2.717
 MNN           C5     C    CR16      0.000     -1.633   -1.205    4.706
 MNN           H5     H    H         0.000     -1.651   -2.211    5.106
 MNN           C4     C    CR16      0.000     -1.348   -0.136    5.535
 MNN           H4     H    H         0.000     -1.146   -0.305    6.586
 MNN           C3     C    CR16      0.000     -1.321    1.147    5.023
 MNN           H3     H    H         0.000     -1.098    1.984    5.673
 MNN           C2     C    CR16      0.000     -1.578    1.363    3.683
 MNN           H2     H    H         0.000     -1.556    2.369    3.282
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
 MNN      N9     n/a    C8     START
 MNN      C8     N9     C7     .
 MNN      C7     C8     C1     .
 MNN      H7     C7     .      .
 MNN      O10    C7     H10    .
 MNN      H10    O10    .      .
 MNN      C1     C7     C6     .
 MNN      C6     C1     C5     .
 MNN      H6     C6     .      .
 MNN      C5     C6     C4     .
 MNN      H5     C5     .      .
 MNN      C4     C5     C3     .
 MNN      H4     C4     .      .
 MNN      C3     C4     C2     .
 MNN      H3     C3     .      .
 MNN      C2     C3     H2     .
 MNN      H2     C2     .      END
 MNN      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
 MNN      C1     C2        double      1.390    0.020
 MNN      C6     C1        single      1.390    0.020
 MNN      C1     C7        single      1.480    0.020
 MNN      C2     C3        single      1.390    0.020
 MNN      H2     C2        single      1.083    0.020
 MNN      C3     C4        double      1.390    0.020
 MNN      H3     C3        single      1.083    0.020
 MNN      C4     C5        single      1.390    0.020
 MNN      H4     C4        single      1.083    0.020
 MNN      C5     C6        double      1.390    0.020
 MNN      H5     C5        single      1.083    0.020
 MNN      H6     C6        single      1.083    0.020
 MNN      C7     C8        single      1.470    0.020
 MNN      O10    C7        single      1.432    0.020
 MNN      H7     C7        single      1.099    0.020
 MNN      C8     N9        triple      1.158    0.020
 MNN      H10    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
 MNN      N9     C8     C7      180.000    3.000
 MNN      C8     C7     H7      109.500    3.000
 MNN      C8     C7     O10     109.500    3.000
 MNN      C8     C7     C1      109.500    3.000
 MNN      H7     C7     O10     109.470    3.000
 MNN      H7     C7     C1      109.470    3.000
 MNN      O10    C7     C1      109.470    3.000
 MNN      C7     O10    H10     109.470    3.000
 MNN      C7     C1     C6      120.000    3.000
 MNN      C7     C1     C2      120.000    3.000
 MNN      C6     C1     C2      120.000    3.000
 MNN      C1     C6     H6      120.000    3.000
 MNN      C1     C6     C5      120.000    3.000
 MNN      H6     C6     C5      120.000    3.000
 MNN      C6     C5     H5      120.000    3.000
 MNN      C6     C5     C4      120.000    3.000
 MNN      H5     C5     C4      120.000    3.000
 MNN      C5     C4     H4      120.000    3.000
 MNN      C5     C4     C3      120.000    3.000
 MNN      H4     C4     C3      120.000    3.000
 MNN      C4     C3     H3      120.000    3.000
 MNN      C4     C3     C2      120.000    3.000
 MNN      H3     C3     C2      120.000    3.000
 MNN      C3     C2     H2      120.000    3.000
 MNN      C3     C2     C1      120.000    3.000
 MNN      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
 MNN      var_1    N9     C8     C7     C1         1.266   20.000   1
 MNN      var_2    C8     C7     O10    H10       60.024   20.000   1
 MNN      var_3    C8     C7     C1     C6       -80.262   20.000   1
 MNN      CONST_1  C7     C1     C2     C3       180.000    0.000   0
 MNN      CONST_2  C7     C1     C6     C5       180.000    0.000   0
 MNN      CONST_3  C1     C6     C5     C4         0.000    0.000   0
 MNN      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 MNN      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 MNN      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
 MNN      chir_01  C7     C1     C8     O10       negativ
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
 MNN      plan-1    C1        0.020
 MNN      plan-1    C2        0.020
 MNN      plan-1    C6        0.020
 MNN      plan-1    C7        0.020
 MNN      plan-1    C3        0.020
 MNN      plan-1    C4        0.020
 MNN      plan-1    C5        0.020
 MNN      plan-1    H2        0.020
 MNN      plan-1    H3        0.020
 MNN      plan-1    H4        0.020
 MNN      plan-1    H5        0.020
 MNN      plan-1    H6        0.020
# ------------------------------------------------------
