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
BZS      BZS 'L-BENZYLSUCCINIC ACID               ' non-polymer        25  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BZS
#
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
 BZS           O4     O    OC       -0.500      0.000    0.000    0.000
 BZS           C      C    C         0.000     -1.092    0.186   -0.581
 BZS           O3     O    OC       -0.500     -1.230   -0.155   -1.777
 BZS           CA     C    CH1       0.000     -2.242    0.818    0.159
 BZS           HA     H    H         0.000     -1.950    1.821    0.501
 BZS           C2     C    CH2       0.000     -3.450    0.929   -0.774
 BZS           H21    H    H         0.000     -4.283    1.387   -0.236
 BZS           H22    H    H         0.000     -3.740   -0.068   -1.112
 BZS           C1     C    C         0.000     -3.089    1.780   -1.964
 BZS           O2     O    OC       -0.500     -3.938    2.000   -2.856
 BZS           O1     O    OC       -0.500     -1.941    2.267   -2.059
 BZS           CB     C    CH2       0.000     -2.608   -0.046    1.366
 BZS           HB1    H    H         0.000     -2.899   -1.042    1.026
 BZS           HB2    H    H         0.000     -3.443    0.413    1.902
 BZS           CG     C    CR6       0.000     -1.419   -0.154    2.285
 BZS           CD2    C    CR16      0.000     -0.512   -1.184    2.122
 BZS           HD2    H    H         0.000     -0.658   -1.914    1.335
 BZS           CE2    C    CR16      0.000      0.582   -1.282    2.962
 BZS           HE2    H    H         0.000      1.296   -2.085    2.830
 BZS           CZ     C    CR16      0.000      0.763   -0.355    3.971
 BZS           HZ     H    H         0.000      1.617   -0.433    4.631
 BZS           CE1    C    CR16      0.000     -0.147    0.672    4.137
 BZS           HE1    H    H         0.000     -0.006    1.399    4.927
 BZS           CD1    C    CR16      0.000     -1.238    0.772    3.294
 BZS           HD1    H    H         0.000     -1.951    1.576    3.425
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
 BZS      O4     n/a    C      START
 BZS      C      O4     CA     .
 BZS      O3     C      .      .
 BZS      CA     C      CB     .
 BZS      HA     CA     .      .
 BZS      C2     CA     C1     .
 BZS      H21    C2     .      .
 BZS      H22    C2     .      .
 BZS      C1     C2     O1     .
 BZS      O2     C1     .      .
 BZS      O1     C1     .      .
 BZS      CB     CA     CG     .
 BZS      HB1    CB     .      .
 BZS      HB2    CB     .      .
 BZS      CG     CB     CD2    .
 BZS      CD2    CG     CE2    .
 BZS      HD2    CD2    .      .
 BZS      CE2    CD2    CZ     .
 BZS      HE2    CE2    .      .
 BZS      CZ     CE2    CE1    .
 BZS      HZ     CZ     .      .
 BZS      CE1    CZ     CD1    .
 BZS      HE1    CE1    .      .
 BZS      CD1    CE1    HD1    .
 BZS      HD1    CD1    .      END
 BZS      CG     CD1    .    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
 BZS      C1     C2        single      1.510    0.020
 BZS      O1     C1        deloc       1.250    0.020
 BZS      O2     C1        deloc       1.250    0.020
 BZS      C2     CA        single      1.524    0.020
 BZS      H21    C2        single      1.092    0.020
 BZS      H22    C2        single      1.092    0.020
 BZS      CA     C         single      1.500    0.020
 BZS      CB     CA        single      1.524    0.020
 BZS      HA     CA        single      1.099    0.020
 BZS      O3     C         deloc       1.250    0.020
 BZS      C      O4        deloc       1.250    0.020
 BZS      CG     CB        single      1.511    0.020
 BZS      HB1    CB        single      1.092    0.020
 BZS      HB2    CB        single      1.092    0.020
 BZS      CG     CD1       double      1.390    0.020
 BZS      CD2    CG        single      1.390    0.020
 BZS      CD1    CE1       single      1.390    0.020
 BZS      HD1    CD1       single      1.083    0.020
 BZS      CE2    CD2       double      1.390    0.020
 BZS      HD2    CD2       single      1.083    0.020
 BZS      CE1    CZ        double      1.390    0.020
 BZS      HE1    CE1       single      1.083    0.020
 BZS      CZ     CE2       single      1.390    0.020
 BZS      HE2    CE2       single      1.083    0.020
 BZS      HZ     CZ        single      1.083    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
 BZS      O4     C      O3      123.000    3.000
 BZS      O4     C      CA      118.500    3.000
 BZS      O3     C      CA      118.500    3.000
 BZS      C      CA     HA      108.810    3.000
 BZS      C      CA     C2      109.470    3.000
 BZS      C      CA     CB      109.470    3.000
 BZS      HA     CA     C2      108.340    3.000
 BZS      HA     CA     CB      108.340    3.000
 BZS      C2     CA     CB      109.470    3.000
 BZS      CA     C2     H21     109.470    3.000
 BZS      CA     C2     H22     109.470    3.000
 BZS      CA     C2     C1      109.470    3.000
 BZS      H21    C2     H22     107.900    3.000
 BZS      H21    C2     C1      109.470    3.000
 BZS      H22    C2     C1      109.470    3.000
 BZS      C2     C1     O2      118.500    3.000
 BZS      C2     C1     O1      118.500    3.000
 BZS      O2     C1     O1      123.000    3.000
 BZS      CA     CB     HB1     109.470    3.000
 BZS      CA     CB     HB2     109.470    3.000
 BZS      CA     CB     CG      109.470    3.000
 BZS      HB1    CB     HB2     107.900    3.000
 BZS      HB1    CB     CG      109.470    3.000
 BZS      HB2    CB     CG      109.470    3.000
 BZS      CB     CG     CD2     120.000    3.000
 BZS      CB     CG     CD1     120.000    3.000
 BZS      CD2    CG     CD1     120.000    3.000
 BZS      CG     CD2    HD2     120.000    3.000
 BZS      CG     CD2    CE2     120.000    3.000
 BZS      HD2    CD2    CE2     120.000    3.000
 BZS      CD2    CE2    HE2     120.000    3.000
 BZS      CD2    CE2    CZ      120.000    3.000
 BZS      HE2    CE2    CZ      120.000    3.000
 BZS      CE2    CZ     HZ      120.000    3.000
 BZS      CE2    CZ     CE1     120.000    3.000
 BZS      HZ     CZ     CE1     120.000    3.000
 BZS      CZ     CE1    HE1     120.000    3.000
 BZS      CZ     CE1    CD1     120.000    3.000
 BZS      HE1    CE1    CD1     120.000    3.000
 BZS      CE1    CD1    HD1     120.000    3.000
 BZS      CE1    CD1    CG      120.000    3.000
 BZS      HD1    CD1    CG      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
 BZS      var_1    O4     C      CA     CB       -59.933   20.000   3
 BZS      var_2    C      CA     C2     C1       -59.966   20.000   3
 BZS      var_3    CA     C2     C1     O1        -0.022   20.000   3
 BZS      var_4    C      CA     CB     CG        59.996   20.000   3
 BZS      var_5    CA     CB     CG     CD2      -90.281   20.000   2
 BZS      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 BZS      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 BZS      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 BZS      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 BZS      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 BZS      CONST_6  CZ     CE1    CD1    CG         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
 BZS      chir_01  CA     C2     C      CB        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
 BZS      plan-1    C1        0.020
 BZS      plan-1    C2        0.020
 BZS      plan-1    O1        0.020
 BZS      plan-1    O2        0.020
 BZS      plan-2    C         0.020
 BZS      plan-2    CA        0.020
 BZS      plan-2    O3        0.020
 BZS      plan-2    O4        0.020
 BZS      plan-3    CG        0.020
 BZS      plan-3    CB        0.020
 BZS      plan-3    CD1       0.020
 BZS      plan-3    CD2       0.020
 BZS      plan-3    CE1       0.020
 BZS      plan-3    CE2       0.020
 BZS      plan-3    CZ        0.020
 BZS      plan-3    HD1       0.020
 BZS      plan-3    HD2       0.020
 BZS      plan-3    HE1       0.020
 BZS      plan-3    HE2       0.020
 BZS      plan-3    HZ        0.020
# ------------------------------------------------------
