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
PIV      PIV 'PIVALIC ACID                        ' non-polymer        16   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PIV
#
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
 PIV           O2     O    OC       -0.500      0.000    0.000    0.000
 PIV           C      C    C         0.000     -0.666    0.000    1.059
 PIV           O1     O    OC       -0.500     -0.081    0.000    2.165
 PIV           CT     C    CT        0.000     -2.170    0.000    1.004
 PIV           C3     C    CH3       0.000     -2.653    1.249    0.264
 PIV           H33    H    H         0.000     -2.263    1.250   -0.721
 PIV           H32    H    H         0.000     -3.712    1.250    0.224
 PIV           H31    H    H         0.000     -2.319    2.115    0.775
 PIV           C2     C    CH3       0.000     -2.653   -1.249    0.264
 PIV           H23    H    H         0.000     -3.712   -1.250    0.224
 PIV           H22    H    H         0.000     -2.263   -1.250   -0.721
 PIV           H21    H    H         0.000     -2.319   -2.115    0.775
 PIV           C1     C    CH3       0.000     -2.734    0.000    2.426
 PIV           H13    H    H         0.000     -2.401   -0.865    2.939
 PIV           H12    H    H         0.000     -2.401    0.865    2.939
 PIV           H11    H    H         0.000     -3.793    0.000    2.387
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
 PIV      O2     n/a    C      START
 PIV      C      O2     CT     .
 PIV      O1     C      .      .
 PIV      CT     C      C1     .
 PIV      C3     CT     H31    .
 PIV      H33    C3     .      .
 PIV      H32    C3     .      .
 PIV      H31    C3     .      .
 PIV      C2     CT     H21    .
 PIV      H23    C2     .      .
 PIV      H22    C2     .      .
 PIV      H21    C2     .      .
 PIV      C1     CT     H11    .
 PIV      H13    C1     .      .
 PIV      H12    C1     .      .
 PIV      H11    C1     .      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
 PIV      C1     CT        single      1.524    0.020
 PIV      C2     CT        single      1.524    0.020
 PIV      C3     CT        single      1.524    0.020
 PIV      CT     C         single      1.507    0.020
 PIV      H11    C1        single      1.059    0.020
 PIV      H12    C1        single      1.059    0.020
 PIV      H13    C1        single      1.059    0.020
 PIV      H21    C2        single      1.059    0.020
 PIV      H22    C2        single      1.059    0.020
 PIV      H23    C2        single      1.059    0.020
 PIV      H31    C3        single      1.059    0.020
 PIV      H32    C3        single      1.059    0.020
 PIV      H33    C3        single      1.059    0.020
 PIV      O1     C         deloc       1.250    0.020
 PIV      C      O2        deloc       1.250    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
 PIV      O2     C      O1      123.000    3.000
 PIV      O2     C      CT      118.500    3.000
 PIV      O1     C      CT      118.500    3.000
 PIV      C      CT     C3      109.470    3.000
 PIV      C      CT     C2      109.470    3.000
 PIV      C      CT     C1      109.470    3.000
 PIV      C3     CT     C2      111.000    3.000
 PIV      C3     CT     C1      111.000    3.000
 PIV      C2     CT     C1      111.000    3.000
 PIV      CT     C3     H33     109.470    3.000
 PIV      CT     C3     H32     109.470    3.000
 PIV      CT     C3     H31     109.470    3.000
 PIV      H33    C3     H32     109.470    3.000
 PIV      H33    C3     H31     109.470    3.000
 PIV      H32    C3     H31     109.470    3.000
 PIV      CT     C2     H23     109.470    3.000
 PIV      CT     C2     H22     109.470    3.000
 PIV      CT     C2     H21     109.470    3.000
 PIV      H23    C2     H22     109.470    3.000
 PIV      H23    C2     H21     109.470    3.000
 PIV      H22    C2     H21     109.470    3.000
 PIV      CT     C1     H13     109.470    3.000
 PIV      CT     C1     H12     109.470    3.000
 PIV      CT     C1     H11     109.470    3.000
 PIV      H13    C1     H12     109.470    3.000
 PIV      H13    C1     H11     109.470    3.000
 PIV      H12    C1     H11     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
 PIV      var_1    O2     C      CT     C1       180.000   20.000   1
 PIV      var_2    C      CT     C3     H31      -60.027   20.000   1
 PIV      var_3    C      CT     C2     H21       60.027   20.000   1
 PIV      var_4    C      CT     C1     H11      180.000   20.000   1
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
 PIV      chir_01  CT     C1     C2     C3        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
 PIV      plan-1    C         0.020
 PIV      plan-1    CT        0.000
 PIV      plan-1    O1        0.000
 PIV      plan-1    O2        0.000
# ------------------------------------------------------
