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
MSU      MSU 'SUCCINIC ACID MONOMETHYL ESTER      ' non-polymer        16   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MSU
#
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
 MSU           OXT    O    OC       -0.500      0.000    0.000    0.000
 MSU           C1     C    C         0.000     -1.175   -0.428   -0.004
 MSU           O1     O    OC       -0.500     -1.392   -1.660   -0.003
 MSU           C2     C    CH2       0.000     -2.330    0.540   -0.002
 MSU           H21    H    H         0.000     -2.279    1.168   -0.894
 MSU           H22    H    H         0.000     -2.275    1.169    0.889
 MSU           C3     C    CH2       0.000     -3.647   -0.237    0.001
 MSU           H31    H    H         0.000     -3.696   -0.866    0.893
 MSU           H32    H    H         0.000     -3.700   -0.867   -0.889
 MSU           C4     C    C         0.000     -4.802    0.731    0.003
 MSU           OT1    O    O        -0.500     -4.585    1.963    0.002
 MSU           OT2    O    O2       -0.500     -5.978    0.303    0.005
 MSU           CT     C    CH3       0.000     -7.125    1.261    0.006
 MSU           HT3    H    H         0.000     -7.099    1.871   -0.866
 MSU           HT2    H    H         0.000     -8.049    0.732    0.023
 MSU           HT1    H    H         0.000     -7.079    1.892    0.863
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
 MSU      OXT    n/a    C1     START
 MSU      C1     OXT    C2     .
 MSU      O1     C1     .      .
 MSU      C2     C1     C3     .
 MSU      H21    C2     .      .
 MSU      H22    C2     .      .
 MSU      C3     C2     C4     .
 MSU      H31    C3     .      .
 MSU      H32    C3     .      .
 MSU      C4     C3     OT2    .
 MSU      OT1    C4     .      .
 MSU      OT2    C4     CT     .
 MSU      CT     OT2    HT1    .
 MSU      HT3    CT     .      .
 MSU      HT2    CT     .      .
 MSU      HT1    CT     .      END
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
 MSU      O1     C1        deloc       1.250    0.020
 MSU      C2     C1        single      1.510    0.020
 MSU      C1     OXT       deloc       1.250    0.020
 MSU      C3     C2        single      1.524    0.020
 MSU      H21    C2        single      1.092    0.020
 MSU      H22    C2        single      1.092    0.020
 MSU      C4     C3        single      1.510    0.020
 MSU      H31    C3        single      1.092    0.020
 MSU      H32    C3        single      1.092    0.020
 MSU      OT1    C4        deloc       1.220    0.020
 MSU      OT2    C4        deloc       1.454    0.020
 MSU      CT     OT2       single      1.426    0.020
 MSU      HT1    CT        single      1.059    0.020
 MSU      HT2    CT        single      1.059    0.020
 MSU      HT3    CT        single      1.059    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
 MSU      OXT    C1     O1      123.000    3.000
 MSU      OXT    C1     C2      118.500    3.000
 MSU      O1     C1     C2      118.500    3.000
 MSU      C1     C2     H21     109.470    3.000
 MSU      C1     C2     H22     109.470    3.000
 MSU      C1     C2     C3      109.470    3.000
 MSU      H21    C2     H22     107.900    3.000
 MSU      H21    C2     C3      109.470    3.000
 MSU      H22    C2     C3      109.470    3.000
 MSU      C2     C3     H31     109.470    3.000
 MSU      C2     C3     H32     109.470    3.000
 MSU      C2     C3     C4      109.470    3.000
 MSU      H31    C3     H32     107.900    3.000
 MSU      H31    C3     C4      109.470    3.000
 MSU      H32    C3     C4      109.470    3.000
 MSU      C3     C4     OT1     120.500    3.000
 MSU      C3     C4     OT2     120.000    3.000
 MSU      OT1    C4     OT2     119.000    3.000
 MSU      C4     OT2    CT      120.000    3.000
 MSU      OT2    CT     HT3     109.470    3.000
 MSU      OT2    CT     HT2     109.470    3.000
 MSU      OT2    CT     HT1     109.470    3.000
 MSU      HT3    CT     HT2     109.470    3.000
 MSU      HT3    CT     HT1     109.470    3.000
 MSU      HT2    CT     HT1     109.470    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
 MSU      var_1    OXT    C1     C2     C3      -179.672   20.000   3
 MSU      var_2    C1     C2     C3     C4       180.000   20.000   3
 MSU      var_3    C2     C3     C4     OT2      179.968   20.000   3
 MSU      var_4    C3     C4     OT2    CT       179.996   20.000   1
 MSU      var_5    C4     OT2    CT     HT1      -59.122   20.000   1
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
 MSU      plan-1    C1        0.020
 MSU      plan-1    O1        0.020
 MSU      plan-1    C2        0.020
 MSU      plan-1    OXT       0.020
 MSU      plan-2    C4        0.020
 MSU      plan-2    C3        0.020
 MSU      plan-2    OT1       0.020
 MSU      plan-2    OT2       0.020
# ------------------------------------------------------
