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
UOC      UOC 'undecan-2-one                       ' non-polymer        34  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UOC
#
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
 UOC           OCH    O    O         0.000      0.000    0.000    0.000
 UOC           CBX    C    C         0.000     -0.367   -1.151   -0.004
 UOC           CBW    C    CH3       0.000      0.649   -2.264   -0.008
 UOC           HBWB   H    H         0.000      1.257   -2.187   -0.872
 UOC           HBWA   H    H         0.000      1.257   -2.192    0.857
 UOC           HBW    H    H         0.000      0.151   -3.199   -0.010
 UOC           CBY    C    CH2       0.000     -1.839   -1.474   -0.005
 UOC           HBY    H    H         0.000     -2.083   -2.058    0.885
 UOC           HBYA   H    H         0.000     -2.084   -2.052   -0.898
 UOC           CBZ    C    CH2       0.000     -2.646   -0.173    0.000
 UOC           HBZ    H    H         0.000     -2.398    0.411   -0.889
 UOC           HBZA   H    H         0.000     -2.399    0.404    0.893
 UOC           CCA    C    CH2       0.000     -4.140   -0.500   -0.002
 UOC           HCA    H    H         0.000     -4.385   -1.085    0.887
 UOC           HCAA   H    H         0.000     -4.385   -1.079   -0.895
 UOC           CCB    C    CH2       0.000     -4.947    0.799    0.003
 UOC           HCB    H    H         0.000     -4.701    1.383   -0.887
 UOC           HCBA   H    H         0.000     -4.700    1.377    0.896
 UOC           CCC    C    CH2       0.000     -6.441    0.472    0.002
 UOC           HCC    H    H         0.000     -6.686   -0.112    0.892
 UOC           HCCA   H    H         0.000     -6.686   -0.107   -0.891
 UOC           CCD    C    CH2       0.000     -7.248    1.773    0.005
 UOC           HCD    H    H         0.000     -7.001    2.355   -0.884
 UOC           HCDA   H    H         0.000     -7.001    2.351    0.898
 UOC           CCE    C    CH2       0.000     -8.743    1.446    0.005
 UOC           HCE    H    H         0.000     -8.987    0.861    0.894
 UOC           HCEA   H    H         0.000     -8.987    0.867   -0.888
 UOC           CCF    C    CH2       0.000     -9.549    2.745    0.009
 UOC           HCF    H    H         0.000     -9.302    3.329   -0.880
 UOC           HCFA   H    H         0.000     -9.303    3.323    0.903
 UOC           CCG    C    CH3       0.000    -11.044    2.418    0.008
 UOC           HCGB   H    H         0.000    -11.287    1.852    0.871
 UOC           HCGA   H    H         0.000    -11.606    3.317    0.010
 UOC           HCG    H    H         0.000    -11.286    1.856   -0.858
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
 UOC      OCH    n/a    CBX    START
 UOC      CBX    OCH    CBY    .
 UOC      CBW    CBX    HBW    .
 UOC      HBWB   CBW    .      .
 UOC      HBWA   CBW    .      .
 UOC      HBW    CBW    .      .
 UOC      CBY    CBX    CBZ    .
 UOC      HBY    CBY    .      .
 UOC      HBYA   CBY    .      .
 UOC      CBZ    CBY    CCA    .
 UOC      HBZ    CBZ    .      .
 UOC      HBZA   CBZ    .      .
 UOC      CCA    CBZ    CCB    .
 UOC      HCA    CCA    .      .
 UOC      HCAA   CCA    .      .
 UOC      CCB    CCA    CCC    .
 UOC      HCB    CCB    .      .
 UOC      HCBA   CCB    .      .
 UOC      CCC    CCB    CCD    .
 UOC      HCC    CCC    .      .
 UOC      HCCA   CCC    .      .
 UOC      CCD    CCC    CCE    .
 UOC      HCD    CCD    .      .
 UOC      HCDA   CCD    .      .
 UOC      CCE    CCD    CCF    .
 UOC      HCE    CCE    .      .
 UOC      HCEA   CCE    .      .
 UOC      CCF    CCE    CCG    .
 UOC      HCF    CCF    .      .
 UOC      HCFA   CCF    .      .
 UOC      CCG    CCF    HCG    .
 UOC      HCGB   CCG    .      .
 UOC      HCGA   CCG    .      .
 UOC      HCG    CCG    .      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
 UOC      CCG    CCF       single      1.513    0.020
 UOC      CCF    CCE       single      1.524    0.020
 UOC      CCE    CCD       single      1.524    0.020
 UOC      CCD    CCC       single      1.524    0.020
 UOC      CCC    CCB       single      1.524    0.020
 UOC      CCB    CCA       single      1.524    0.020
 UOC      CCA    CBZ       single      1.524    0.020
 UOC      CBZ    CBY       single      1.524    0.020
 UOC      CBY    CBX       single      1.510    0.020
 UOC      CBX    OCH       double      1.220    0.020
 UOC      CBW    CBX       single      1.500    0.020
 UOC      HCG    CCG       single      1.059    0.020
 UOC      HCGA   CCG       single      1.059    0.020
 UOC      HCGB   CCG       single      1.059    0.020
 UOC      HCF    CCF       single      1.092    0.020
 UOC      HCFA   CCF       single      1.092    0.020
 UOC      HCE    CCE       single      1.092    0.020
 UOC      HCEA   CCE       single      1.092    0.020
 UOC      HCD    CCD       single      1.092    0.020
 UOC      HCDA   CCD       single      1.092    0.020
 UOC      HCC    CCC       single      1.092    0.020
 UOC      HCCA   CCC       single      1.092    0.020
 UOC      HCB    CCB       single      1.092    0.020
 UOC      HCBA   CCB       single      1.092    0.020
 UOC      HCA    CCA       single      1.092    0.020
 UOC      HCAA   CCA       single      1.092    0.020
 UOC      HBZ    CBZ       single      1.092    0.020
 UOC      HBZA   CBZ       single      1.092    0.020
 UOC      HBY    CBY       single      1.092    0.020
 UOC      HBYA   CBY       single      1.092    0.020
 UOC      HBW    CBW       single      1.059    0.020
 UOC      HBWA   CBW       single      1.059    0.020
 UOC      HBWB   CBW       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
 UOC      OCH    CBX    CBW     123.000    3.000
 UOC      OCH    CBX    CBY     120.500    3.000
 UOC      CBW    CBX    CBY     120.000    3.000
 UOC      CBX    CBW    HBWB    109.470    3.000
 UOC      CBX    CBW    HBWA    109.470    3.000
 UOC      CBX    CBW    HBW     109.470    3.000
 UOC      HBWB   CBW    HBWA    109.470    3.000
 UOC      HBWB   CBW    HBW     109.470    3.000
 UOC      HBWA   CBW    HBW     109.470    3.000
 UOC      CBX    CBY    HBY     109.470    3.000
 UOC      CBX    CBY    HBYA    109.470    3.000
 UOC      CBX    CBY    CBZ     109.470    3.000
 UOC      HBY    CBY    HBYA    107.900    3.000
 UOC      HBY    CBY    CBZ     109.470    3.000
 UOC      HBYA   CBY    CBZ     109.470    3.000
 UOC      CBY    CBZ    HBZ     109.470    3.000
 UOC      CBY    CBZ    HBZA    109.470    3.000
 UOC      CBY    CBZ    CCA     111.000    3.000
 UOC      HBZ    CBZ    HBZA    107.900    3.000
 UOC      HBZ    CBZ    CCA     109.470    3.000
 UOC      HBZA   CBZ    CCA     109.470    3.000
 UOC      CBZ    CCA    HCA     109.470    3.000
 UOC      CBZ    CCA    HCAA    109.470    3.000
 UOC      CBZ    CCA    CCB     111.000    3.000
 UOC      HCA    CCA    HCAA    107.900    3.000
 UOC      HCA    CCA    CCB     109.470    3.000
 UOC      HCAA   CCA    CCB     109.470    3.000
 UOC      CCA    CCB    HCB     109.470    3.000
 UOC      CCA    CCB    HCBA    109.470    3.000
 UOC      CCA    CCB    CCC     111.000    3.000
 UOC      HCB    CCB    HCBA    107.900    3.000
 UOC      HCB    CCB    CCC     109.470    3.000
 UOC      HCBA   CCB    CCC     109.470    3.000
 UOC      CCB    CCC    HCC     109.470    3.000
 UOC      CCB    CCC    HCCA    109.470    3.000
 UOC      CCB    CCC    CCD     111.000    3.000
 UOC      HCC    CCC    HCCA    107.900    3.000
 UOC      HCC    CCC    CCD     109.470    3.000
 UOC      HCCA   CCC    CCD     109.470    3.000
 UOC      CCC    CCD    HCD     109.470    3.000
 UOC      CCC    CCD    HCDA    109.470    3.000
 UOC      CCC    CCD    CCE     111.000    3.000
 UOC      HCD    CCD    HCDA    107.900    3.000
 UOC      HCD    CCD    CCE     109.470    3.000
 UOC      HCDA   CCD    CCE     109.470    3.000
 UOC      CCD    CCE    HCE     109.470    3.000
 UOC      CCD    CCE    HCEA    109.470    3.000
 UOC      CCD    CCE    CCF     111.000    3.000
 UOC      HCE    CCE    HCEA    107.900    3.000
 UOC      HCE    CCE    CCF     109.470    3.000
 UOC      HCEA   CCE    CCF     109.470    3.000
 UOC      CCE    CCF    HCF     109.470    3.000
 UOC      CCE    CCF    HCFA    109.470    3.000
 UOC      CCE    CCF    CCG     111.000    3.000
 UOC      HCF    CCF    HCFA    107.900    3.000
 UOC      HCF    CCF    CCG     109.470    3.000
 UOC      HCFA   CCF    CCG     109.470    3.000
 UOC      CCF    CCG    HCGB    109.470    3.000
 UOC      CCF    CCG    HCGA    109.470    3.000
 UOC      CCF    CCG    HCG     109.470    3.000
 UOC      HCGB   CCG    HCGA    109.470    3.000
 UOC      HCGB   CCG    HCG     109.470    3.000
 UOC      HCGA   CCG    HCG     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
 UOC      var_1    OCH    CBX    CBW    HBW      179.965   20.000   1
 UOC      var_2    OCH    CBX    CBY    CBZ        0.029   20.000   3
 UOC      var_3    CBX    CBY    CBZ    CCA      179.961   20.000   3
 UOC      var_4    CBY    CBZ    CCA    CCB      180.000   20.000   3
 UOC      var_5    CBZ    CCA    CCB    CCC     -179.960   20.000   3
 UOC      var_6    CCA    CCB    CCC    CCD     -179.960   20.000   3
 UOC      var_7    CCB    CCC    CCD    CCE      180.000   20.000   3
 UOC      var_8    CCC    CCD    CCE    CCF      179.960   20.000   3
 UOC      var_9    CCD    CCE    CCF    CCG      179.960   20.000   3
 UOC      var_10   CCE    CCF    CCG    HCG      -59.931   20.000   3
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
 UOC      plan-1    CBX       0.020
 UOC      plan-1    CBY       0.000
 UOC      plan-1    OCH       0.000
 UOC      plan-1    CBW       0.000
# ------------------------------------------------------
