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
KIV      KIV '3-METHYL-2-OXOBUTANOIC ACID         ' non-polymer        15   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KIV
#
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
 KIV           O3     O    O         0.000      0.000    0.000    0.000
 KIV           C2     C    C         0.000     -1.148   -0.345   -0.154
 KIV           C1     C    C         0.000     -1.971   -0.737    1.023
 KIV           O2     O    OC       -0.500     -3.159   -1.094    0.863
 KIV           O1     O    OC       -0.500     -1.477   -0.707    2.172
 KIV           C3     C    CH1       0.000     -1.743   -0.381   -1.538
 KIV           HC31   H    H         0.000     -2.823   -0.182   -1.476
 KIV           C5     C    CH3       0.000     -1.513   -1.760   -2.158
 KIV           HC53   H    H         0.000     -1.975   -2.500   -1.557
 KIV           HC52   H    H         0.000     -1.932   -1.785   -3.131
 KIV           HC51   H    H         0.000     -0.473   -1.952   -2.217
 KIV           C4     C    CH3       0.000     -1.078    0.686   -2.408
 KIV           HC43   H    H         0.000     -1.237    1.642   -1.980
 KIV           HC42   H    H         0.000     -0.037    0.496   -2.467
 KIV           HC41   H    H         0.000     -1.497    0.662   -3.380
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
 KIV      O3     n/a    C2     START
 KIV      C2     O3     C3     .
 KIV      C1     C2     O1     .
 KIV      O2     C1     .      .
 KIV      O1     C1     .      .
 KIV      C3     C2     C4     .
 KIV      HC31   C3     .      .
 KIV      C5     C3     HC51   .
 KIV      HC53   C5     .      .
 KIV      HC52   C5     .      .
 KIV      HC51   C5     .      .
 KIV      C4     C3     HC41   .
 KIV      HC43   C4     .      .
 KIV      HC42   C4     .      .
 KIV      HC41   C4     .      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
 KIV      O1     C1        deloc       1.250    0.020
 KIV      O2     C1        deloc       1.250    0.020
 KIV      C1     C2        single      1.460    0.020
 KIV      C3     C2        single      1.500    0.020
 KIV      C2     O3        double      1.220    0.020
 KIV      C4     C3        single      1.524    0.020
 KIV      C5     C3        single      1.524    0.020
 KIV      HC31   C3        single      1.099    0.020
 KIV      HC41   C4        single      1.059    0.020
 KIV      HC42   C4        single      1.059    0.020
 KIV      HC43   C4        single      1.059    0.020
 KIV      HC51   C5        single      1.059    0.020
 KIV      HC52   C5        single      1.059    0.020
 KIV      HC53   C5        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
 KIV      O3     C2     C1      120.500    3.000
 KIV      O3     C2     C3      120.500    3.000
 KIV      C1     C2     C3      120.000    3.000
 KIV      C2     C1     O2      120.000    3.000
 KIV      C2     C1     O1      120.000    3.000
 KIV      O2     C1     O1      123.000    3.000
 KIV      C2     C3     HC31    108.810    3.000
 KIV      C2     C3     C5      109.470    3.000
 KIV      C2     C3     C4      109.470    3.000
 KIV      HC31   C3     C5      108.340    3.000
 KIV      HC31   C3     C4      108.340    3.000
 KIV      C5     C3     C4      111.000    3.000
 KIV      C3     C5     HC53    109.470    3.000
 KIV      C3     C5     HC52    109.470    3.000
 KIV      C3     C5     HC51    109.470    3.000
 KIV      HC53   C5     HC52    109.470    3.000
 KIV      HC53   C5     HC51    109.470    3.000
 KIV      HC52   C5     HC51    109.470    3.000
 KIV      C3     C4     HC43    109.470    3.000
 KIV      C3     C4     HC42    109.470    3.000
 KIV      C3     C4     HC41    109.470    3.000
 KIV      HC43   C4     HC42    109.470    3.000
 KIV      HC43   C4     HC41    109.470    3.000
 KIV      HC42   C4     HC41    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
 KIV      var_1    O3     C2     C1     O1         0.111   20.000   1
 KIV      var_2    O3     C2     C3     C4       -30.056   20.000   3
 KIV      var_3    C2     C3     C5     HC51     -59.964   20.000   3
 KIV      var_4    C2     C3     C4     HC41    -179.985   20.000   3
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
 KIV      chir_01  C3     C2     C4     C5        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
 KIV      plan-1    C1        0.020
 KIV      plan-1    O1        0.020
 KIV      plan-1    O2        0.020
 KIV      plan-1    C2        0.020
 KIV      plan-2    C2        0.020
 KIV      plan-2    C1        0.020
 KIV      plan-2    C3        0.020
 KIV      plan-2    O3        0.020
# ------------------------------------------------------
