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
UM2      UM2 '(2S)-2-amino-N-butyl-propanamide    ' non-polymer        26  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UM2
#
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
 UM2           OCN    O    O         0.000      0.000    0.000    0.000
 UM2           CCM    C    C         0.000     -1.185   -0.068   -0.252
 UM2           CCO    C    CH1       0.000     -1.678   -1.021   -1.309
 UM2           HCO    H    H         0.000     -2.189   -0.457   -2.102
 UM2           NCQ    N    NH2       0.000     -0.537   -1.748   -1.883
 UM2           HNCA   H    H         0.000      0.404   -1.568   -1.551
 UM2           HNCQ   H    H         0.000     -0.683   -2.435   -2.613
 UM2           CCP    C    CH3       0.000     -2.654   -2.018   -0.682
 UM2           HCPB   H    H         0.000     -3.000   -2.690   -1.424
 UM2           HCPA   H    H         0.000     -2.162   -2.562    0.083
 UM2           HCP    H    H         0.000     -3.477   -1.496   -0.268
 UM2           NCL    N    NH1       0.000     -2.061    0.710    0.415
 UM2           HNCL   H    H         0.000     -3.047    0.653    0.206
 UM2           CCK    C    CH2       0.000     -1.583    1.637    1.443
 UM2           HCK    H    H         0.000     -0.885    2.348    0.995
 UM2           HCKA   H    H         0.000     -1.074    1.076    2.230
 UM2           CCJ    C    CH2       0.000     -2.770    2.394    2.041
 UM2           HCJ    H    H         0.000     -3.467    1.681    2.487
 UM2           HCJA   H    H         0.000     -3.278    2.953    1.252
 UM2           CCI    C    CH2       0.000     -2.271    3.362    3.115
 UM2           HCI    H    H         0.000     -1.573    4.073    2.667
 UM2           HCIA   H    H         0.000     -1.762    2.801    3.901
 UM2           CCH    C    CH3       0.000     -3.458    4.119    3.712
 UM2           HCHB   H    H         0.000     -3.954    4.664    2.950
 UM2           HCHA   H    H         0.000     -4.137    3.430    4.148
 UM2           HCH    H    H         0.000     -3.115    4.791    4.456
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
 UM2      OCN    n/a    CCM    START
 UM2      CCM    OCN    NCL    .
 UM2      CCO    CCM    CCP    .
 UM2      HCO    CCO    .      .
 UM2      NCQ    CCO    HNCQ   .
 UM2      HNCA   NCQ    .      .
 UM2      HNCQ   NCQ    .      .
 UM2      CCP    CCO    HCP    .
 UM2      HCPB   CCP    .      .
 UM2      HCPA   CCP    .      .
 UM2      HCP    CCP    .      .
 UM2      NCL    CCM    CCK    .
 UM2      HNCL   NCL    .      .
 UM2      CCK    NCL    CCJ    .
 UM2      HCK    CCK    .      .
 UM2      HCKA   CCK    .      .
 UM2      CCJ    CCK    CCI    .
 UM2      HCJ    CCJ    .      .
 UM2      HCJA   CCJ    .      .
 UM2      CCI    CCJ    CCH    .
 UM2      HCI    CCI    .      .
 UM2      HCIA   CCI    .      .
 UM2      CCH    CCI    HCH    .
 UM2      HCHB   CCH    .      .
 UM2      HCHA   CCH    .      .
 UM2      HCH    CCH    .      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
 UM2      CCH    CCI       single      1.513    0.020
 UM2      CCI    CCJ       single      1.524    0.020
 UM2      CCJ    CCK       single      1.524    0.020
 UM2      CCK    NCL       single      1.450    0.020
 UM2      NCL    CCM       single      1.330    0.020
 UM2      CCM    OCN       double      1.220    0.020
 UM2      CCO    CCM       single      1.500    0.020
 UM2      CCP    CCO       single      1.524    0.020
 UM2      NCQ    CCO       single      1.450    0.020
 UM2      HCH    CCH       single      1.059    0.020
 UM2      HCHA   CCH       single      1.059    0.020
 UM2      HCHB   CCH       single      1.059    0.020
 UM2      HCI    CCI       single      1.092    0.020
 UM2      HCIA   CCI       single      1.092    0.020
 UM2      HCJ    CCJ       single      1.092    0.020
 UM2      HCJA   CCJ       single      1.092    0.020
 UM2      HCK    CCK       single      1.092    0.020
 UM2      HCKA   CCK       single      1.092    0.020
 UM2      HNCL   NCL       single      1.010    0.020
 UM2      HCO    CCO       single      1.099    0.020
 UM2      HCP    CCP       single      1.059    0.020
 UM2      HCPA   CCP       single      1.059    0.020
 UM2      HCPB   CCP       single      1.059    0.020
 UM2      HNCQ   NCQ       single      1.010    0.020
 UM2      HNCA   NCQ       single      1.010    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
 UM2      OCN    CCM    CCO     120.500    3.000
 UM2      OCN    CCM    NCL     123.000    3.000
 UM2      CCO    CCM    NCL     116.500    3.000
 UM2      CCM    CCO    HCO     108.810    3.000
 UM2      CCM    CCO    NCQ     109.470    3.000
 UM2      CCM    CCO    CCP     109.470    3.000
 UM2      HCO    CCO    NCQ     109.470    3.000
 UM2      HCO    CCO    CCP     108.340    3.000
 UM2      NCQ    CCO    CCP     109.470    3.000
 UM2      CCO    NCQ    HNCA    120.000    3.000
 UM2      CCO    NCQ    HNCQ    120.000    3.000
 UM2      HNCA   NCQ    HNCQ    120.000    3.000
 UM2      CCO    CCP    HCPB    109.470    3.000
 UM2      CCO    CCP    HCPA    109.470    3.000
 UM2      CCO    CCP    HCP     109.470    3.000
 UM2      HCPB   CCP    HCPA    109.470    3.000
 UM2      HCPB   CCP    HCP     109.470    3.000
 UM2      HCPA   CCP    HCP     109.470    3.000
 UM2      CCM    NCL    HNCL    120.000    3.000
 UM2      CCM    NCL    CCK     121.500    3.000
 UM2      HNCL   NCL    CCK     118.500    3.000
 UM2      NCL    CCK    HCK     109.470    3.000
 UM2      NCL    CCK    HCKA    109.470    3.000
 UM2      NCL    CCK    CCJ     112.000    3.000
 UM2      HCK    CCK    HCKA    107.900    3.000
 UM2      HCK    CCK    CCJ     109.470    3.000
 UM2      HCKA   CCK    CCJ     109.470    3.000
 UM2      CCK    CCJ    HCJ     109.470    3.000
 UM2      CCK    CCJ    HCJA    109.470    3.000
 UM2      CCK    CCJ    CCI     111.000    3.000
 UM2      HCJ    CCJ    HCJA    107.900    3.000
 UM2      HCJ    CCJ    CCI     109.470    3.000
 UM2      HCJA   CCJ    CCI     109.470    3.000
 UM2      CCJ    CCI    HCI     109.470    3.000
 UM2      CCJ    CCI    HCIA    109.470    3.000
 UM2      CCJ    CCI    CCH     111.000    3.000
 UM2      HCI    CCI    HCIA    107.900    3.000
 UM2      HCI    CCI    CCH     109.470    3.000
 UM2      HCIA   CCI    CCH     109.470    3.000
 UM2      CCI    CCH    HCHB    109.470    3.000
 UM2      CCI    CCH    HCHA    109.470    3.000
 UM2      CCI    CCH    HCH     109.470    3.000
 UM2      HCHB   CCH    HCHA    109.470    3.000
 UM2      HCHB   CCH    HCH     109.470    3.000
 UM2      HCHA   CCH    HCH     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
 UM2      var_1    OCN    CCM    CCO    CCP      119.930   20.000   3
 UM2      var_2    CCM    CCO    NCQ    HNCQ    -179.947   20.000   1
 UM2      var_3    CCM    CCO    CCP    HCP       60.068   20.000   3
 UM2      CONST_1  OCN    CCM    NCL    CCK        0.000    0.000   0
 UM2      var_4    CCM    NCL    CCK    CCJ      179.997   20.000   3
 UM2      var_5    NCL    CCK    CCJ    CCI      179.995   20.000   3
 UM2      var_6    CCK    CCJ    CCI    CCH      180.000   20.000   3
 UM2      var_7    CCJ    CCI    CCH    HCH     -179.953   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
 UM2      chir_01  CCO    CCM    CCP    NCQ       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
 UM2      plan-1    NCL       0.020
 UM2      plan-1    CCK       0.020
 UM2      plan-1    CCM       0.020
 UM2      plan-1    HNCL      0.020
 UM2      plan-2    CCM       0.020
 UM2      plan-2    NCL       0.020
 UM2      plan-2    OCN       0.020
 UM2      plan-2    CCO       0.020
 UM2      plan-2    HNCL      0.020
 UM2      plan-3    NCQ       0.020
 UM2      plan-3    CCO       0.020
 UM2      plan-3    HNCQ      0.020
 UM2      plan-3    HNCA      0.020
# ------------------------------------------------------
