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
UM1      UM1 '(2R)-2-[[(2R)-2-(2-aminoethanoylamin' non-polymer        29  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UM1
#
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
 UM1           ODB    O    OC       -0.500      0.000    0.000    0.000
 UM1           CDB    C    C         0.000     -1.171    0.418    0.139
 UM1           ODC    O    OC       -0.500     -1.381    1.637    0.329
 UM1           CCZ    C    CH1       0.000     -2.327   -0.545    0.078
 UM1           HCZ    H    H         0.000     -2.338   -1.043   -0.902
 UM1           CDA    C    CH3       0.000     -2.176   -1.594    1.181
 UM1           HDAB   H    H         0.000     -1.269   -2.124    1.044
 UM1           HDAA   H    H         0.000     -2.165   -1.116    2.126
 UM1           HDA    H    H         0.000     -2.989   -2.272    1.139
 UM1           NCY    N    NH1       0.000     -3.583    0.186    0.267
 UM1           HNCY   H    H         0.000     -3.586    1.063    0.769
 UM1           CCW    C    C         0.000     -4.734   -0.312   -0.227
 UM1           OCX    O    O         0.000     -4.731   -1.365   -0.828
 UM1           CCU    C    CH1       0.000     -6.025    0.440   -0.032
 UM1           HCU    H    H         0.000     -6.224    0.553    1.043
 UM1           CCV    C    CH3       0.000     -5.912    1.823   -0.678
 UM1           HCVB   H    H         0.000     -6.820    2.352   -0.542
 UM1           HCVA   H    H         0.000     -5.120    2.362   -0.227
 UM1           HCV    H    H         0.000     -5.720    1.715   -1.715
 UM1           NCT    N    NH1       0.000     -7.122   -0.303   -0.657
 UM1           HNCT   H    H         0.000     -6.932   -0.940   -1.417
 UM1           CCR    C    C         0.000     -8.385   -0.137   -0.216
 UM1           OCS    O    O         0.000     -8.613    0.628    0.697
 UM1           CCG    C    CH2       0.000     -9.514   -0.902   -0.859
 UM1           HCG    H    H         0.000     -9.334   -1.974   -0.751
 UM1           HCGA   H    H         0.000     -9.568   -0.648   -1.919
 UM1           NCF    N    NH2       0.000    -10.781   -0.547   -0.203
 UM1           HNCA   H    H         0.000    -11.366   -1.268    0.202
 UM1           HNCF   H    H         0.000    -11.077    0.420   -0.153
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
 UM1      ODB    n/a    CDB    START
 UM1      CDB    ODB    CCZ    .
 UM1      ODC    CDB    .      .
 UM1      CCZ    CDB    NCY    .
 UM1      HCZ    CCZ    .      .
 UM1      CDA    CCZ    HDA    .
 UM1      HDAB   CDA    .      .
 UM1      HDAA   CDA    .      .
 UM1      HDA    CDA    .      .
 UM1      NCY    CCZ    CCW    .
 UM1      HNCY   NCY    .      .
 UM1      CCW    NCY    CCU    .
 UM1      OCX    CCW    .      .
 UM1      CCU    CCW    NCT    .
 UM1      HCU    CCU    .      .
 UM1      CCV    CCU    HCV    .
 UM1      HCVB   CCV    .      .
 UM1      HCVA   CCV    .      .
 UM1      HCV    CCV    .      .
 UM1      NCT    CCU    CCR    .
 UM1      HNCT   NCT    .      .
 UM1      CCR    NCT    CCG    .
 UM1      OCS    CCR    .      .
 UM1      CCG    CCR    NCF    .
 UM1      HCG    CCG    .      .
 UM1      HCGA   CCG    .      .
 UM1      NCF    CCG    HNCF   .
 UM1      HNCA   NCF    .      .
 UM1      HNCF   NCF    .      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
 UM1      NCF    CCG       single      1.450    0.020
 UM1      CCG    CCR       single      1.510    0.020
 UM1      OCS    CCR       double      1.220    0.020
 UM1      CCR    NCT       single      1.330    0.020
 UM1      NCT    CCU       single      1.450    0.020
 UM1      CCV    CCU       single      1.524    0.020
 UM1      CCU    CCW       single      1.500    0.020
 UM1      OCX    CCW       double      1.220    0.020
 UM1      CCW    NCY       single      1.330    0.020
 UM1      NCY    CCZ       single      1.450    0.020
 UM1      CDA    CCZ       single      1.524    0.020
 UM1      CCZ    CDB       single      1.500    0.020
 UM1      ODC    CDB       deloc       1.250    0.020
 UM1      CDB    ODB       deloc       1.250    0.020
 UM1      HNCF   NCF       single      1.010    0.020
 UM1      HNCA   NCF       single      1.010    0.020
 UM1      HCG    CCG       single      1.092    0.020
 UM1      HCGA   CCG       single      1.092    0.020
 UM1      HNCT   NCT       single      1.010    0.020
 UM1      HCU    CCU       single      1.099    0.020
 UM1      HCV    CCV       single      1.059    0.020
 UM1      HCVA   CCV       single      1.059    0.020
 UM1      HCVB   CCV       single      1.059    0.020
 UM1      HNCY   NCY       single      1.010    0.020
 UM1      HCZ    CCZ       single      1.099    0.020
 UM1      HDA    CDA       single      1.059    0.020
 UM1      HDAA   CDA       single      1.059    0.020
 UM1      HDAB   CDA       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
 UM1      ODB    CDB    ODC     123.000    3.000
 UM1      ODB    CDB    CCZ     118.500    3.000
 UM1      ODC    CDB    CCZ     118.500    3.000
 UM1      CDB    CCZ    HCZ     108.810    3.000
 UM1      CDB    CCZ    CDA     109.470    3.000
 UM1      CDB    CCZ    NCY     111.600    3.000
 UM1      HCZ    CCZ    CDA     108.340    3.000
 UM1      HCZ    CCZ    NCY     108.550    3.000
 UM1      CDA    CCZ    NCY     110.000    3.000
 UM1      CCZ    CDA    HDAB    109.470    3.000
 UM1      CCZ    CDA    HDAA    109.470    3.000
 UM1      CCZ    CDA    HDA     109.470    3.000
 UM1      HDAB   CDA    HDAA    109.470    3.000
 UM1      HDAB   CDA    HDA     109.470    3.000
 UM1      HDAA   CDA    HDA     109.470    3.000
 UM1      CCZ    NCY    HNCY    118.500    3.000
 UM1      CCZ    NCY    CCW     121.500    3.000
 UM1      HNCY   NCY    CCW     120.000    3.000
 UM1      NCY    CCW    OCX     123.000    3.000
 UM1      NCY    CCW    CCU     116.500    3.000
 UM1      OCX    CCW    CCU     120.500    3.000
 UM1      CCW    CCU    HCU     108.810    3.000
 UM1      CCW    CCU    CCV     109.470    3.000
 UM1      CCW    CCU    NCT     111.600    3.000
 UM1      HCU    CCU    CCV     108.340    3.000
 UM1      HCU    CCU    NCT     108.550    3.000
 UM1      CCV    CCU    NCT     110.000    3.000
 UM1      CCU    CCV    HCVB    109.470    3.000
 UM1      CCU    CCV    HCVA    109.470    3.000
 UM1      CCU    CCV    HCV     109.470    3.000
 UM1      HCVB   CCV    HCVA    109.470    3.000
 UM1      HCVB   CCV    HCV     109.470    3.000
 UM1      HCVA   CCV    HCV     109.470    3.000
 UM1      CCU    NCT    HNCT    118.500    3.000
 UM1      CCU    NCT    CCR     121.500    3.000
 UM1      HNCT   NCT    CCR     120.000    3.000
 UM1      NCT    CCR    OCS     123.000    3.000
 UM1      NCT    CCR    CCG     116.500    3.000
 UM1      OCS    CCR    CCG     120.500    3.000
 UM1      CCR    CCG    HCG     109.470    3.000
 UM1      CCR    CCG    HCGA    109.470    3.000
 UM1      CCR    CCG    NCF     111.600    3.000
 UM1      HCG    CCG    HCGA    107.900    3.000
 UM1      HCG    CCG    NCF     109.470    3.000
 UM1      HCGA   CCG    NCF     109.470    3.000
 UM1      CCG    NCF    HNCA    120.000    3.000
 UM1      CCG    NCF    HNCF    120.000    3.000
 UM1      HNCA   NCF    HNCF    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
 UM1      var_1    ODB    CDB    CCZ    NCY      179.989   20.000   3
 UM1      var_2    CDB    CCZ    CDA    HDA      179.981   20.000   3
 UM1      var_3    CDB    CCZ    NCY    CCW      154.975   20.000   3
 UM1      CONST_1  CCZ    NCY    CCW    CCU      180.000    0.000   0
 UM1      var_4    NCY    CCW    CCU    NCT     -179.988   20.000   3
 UM1      var_5    CCW    CCU    CCV    HCV       59.948   20.000   3
 UM1      var_6    CCW    CCU    NCT    CCR      155.026   20.000   3
 UM1      CONST_2  CCU    NCT    CCR    CCG      180.000    0.000   0
 UM1      var_7    NCT    CCR    CCG    NCF      179.973   20.000   3
 UM1      var_8    CCR    CCG    NCF    HNCF      56.026   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
 UM1      chir_01  CCU    NCT    CCV    CCW       positiv
 UM1      chir_02  CCZ    NCY    CDA    CDB       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
 UM1      plan-1    NCF       0.020
 UM1      plan-1    CCG       0.020
 UM1      plan-1    HNCF      0.020
 UM1      plan-1    HNCA      0.020
 UM1      plan-2    CCR       0.020
 UM1      plan-2    CCG       0.020
 UM1      plan-2    OCS       0.020
 UM1      plan-2    NCT       0.020
 UM1      plan-2    HNCT      0.020
 UM1      plan-3    NCT       0.020
 UM1      plan-3    CCR       0.020
 UM1      plan-3    CCU       0.020
 UM1      plan-3    HNCT      0.020
 UM1      plan-4    CCW       0.020
 UM1      plan-4    CCU       0.020
 UM1      plan-4    OCX       0.020
 UM1      plan-4    NCY       0.020
 UM1      plan-4    HNCY      0.020
 UM1      plan-5    NCY       0.020
 UM1      plan-5    CCW       0.020
 UM1      plan-5    CCZ       0.020
 UM1      plan-5    HNCY      0.020
 UM1      plan-6    CDB       0.020
 UM1      plan-6    CCZ       0.020
 UM1      plan-6    ODC       0.020
 UM1      plan-6    ODB       0.020
# ------------------------------------------------------
