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
ZZI      ZZI '(2R,3R)-2,3,4-TRIHYDROXY-N,N-DIPROPY' non-polymer        36  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZZI
#
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
 ZZI           OAD    O    O         0.000      0.000    0.000    0.000
 ZZI           CAI    C    C         0.000     -1.052    0.438    0.416
 ZZI           CAJ    C    CH1       0.000     -2.200   -0.497    0.693
 ZZI           HAJ    H    H         0.000     -3.031    0.067    1.140
 ZZI           CAK    C    CH1       0.000     -2.665   -1.136   -0.618
 ZZI           HAK    H    H         0.000     -1.866   -1.777   -1.016
 ZZI           CAL    C    CH2       0.000     -3.915   -1.980   -0.359
 ZZI           HAL1   H    H         0.000     -4.735   -1.329   -0.047
 ZZI           HAL2   H    H         0.000     -3.707   -2.705    0.430
 ZZI           OAM    O    OH1       0.000     -4.280   -2.668   -1.557
 ZZI           HAM    H    H         0.000     -5.070   -3.201   -1.393
 ZZI           OAO    O    OH1       0.000     -2.970   -0.110   -1.566
 ZZI           HAO    H    H         0.000     -3.658    0.466   -1.206
 ZZI           OAN    O    OH1       0.000     -1.777   -1.519    1.597
 ZZI           HAN    H    H         0.000     -1.045   -2.014    1.203
 ZZI           NAH    N    N         0.000     -1.192    1.761    0.633
 ZZI           CAG    C    CH2       0.000     -2.412    2.276    1.260
 ZZI           HAG1   H    H         0.000     -2.158    3.109    1.918
 ZZI           HAG2   H    H         0.000     -2.882    1.482    1.845
 ZZI           CAF    C    CH2       0.000     -3.380    2.755    0.177
 ZZI           HAF1   H    H         0.000     -3.712    1.900   -0.416
 ZZI           HAF2   H    H         0.000     -2.873    3.472   -0.471
 ZZI           CAE    C    CH3       0.000     -4.589    3.423    0.833
 ZZI           HAE3   H    H         0.000     -4.262    4.199    1.477
 ZZI           HAE2   H    H         0.000     -5.220    3.832    0.086
 ZZI           HAE1   H    H         0.000     -5.132    2.707    1.396
 ZZI           CAC    C    CH2       0.000     -0.125    2.685    0.241
 ZZI           HAC1   H    H         0.000     -0.560    3.652   -0.018
 ZZI           HAC2   H    H         0.000      0.405    2.282   -0.625
 ZZI           CAB    C    CH2       0.000      0.853    2.858    1.404
 ZZI           HAB1   H    H         0.000      1.285    1.889    1.663
 ZZI           HAB2   H    H         0.000      0.321    3.261    2.269
 ZZI           CAA    C    CH3       0.000      1.968    3.823    0.994
 ZZI           HAA3   H    H         0.000      2.486    3.433    0.155
 ZZI           HAA2   H    H         0.000      1.550    4.764    0.742
 ZZI           HAA1   H    H         0.000      2.647    3.945    1.799
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
 ZZI      OAD    n/a    CAI    START
 ZZI      CAI    OAD    NAH    .
 ZZI      CAJ    CAI    OAN    .
 ZZI      HAJ    CAJ    .      .
 ZZI      CAK    CAJ    OAO    .
 ZZI      HAK    CAK    .      .
 ZZI      CAL    CAK    OAM    .
 ZZI      HAL1   CAL    .      .
 ZZI      HAL2   CAL    .      .
 ZZI      OAM    CAL    HAM    .
 ZZI      HAM    OAM    .      .
 ZZI      OAO    CAK    HAO    .
 ZZI      HAO    OAO    .      .
 ZZI      OAN    CAJ    HAN    .
 ZZI      HAN    OAN    .      .
 ZZI      NAH    CAI    CAC    .
 ZZI      CAG    NAH    CAF    .
 ZZI      HAG1   CAG    .      .
 ZZI      HAG2   CAG    .      .
 ZZI      CAF    CAG    CAE    .
 ZZI      HAF1   CAF    .      .
 ZZI      HAF2   CAF    .      .
 ZZI      CAE    CAF    HAE1   .
 ZZI      HAE3   CAE    .      .
 ZZI      HAE2   CAE    .      .
 ZZI      HAE1   CAE    .      .
 ZZI      CAC    NAH    CAB    .
 ZZI      HAC1   CAC    .      .
 ZZI      HAC2   CAC    .      .
 ZZI      CAB    CAC    CAA    .
 ZZI      HAB1   CAB    .      .
 ZZI      HAB2   CAB    .      .
 ZZI      CAA    CAB    HAA1   .
 ZZI      HAA3   CAA    .      .
 ZZI      HAA2   CAA    .      .
 ZZI      HAA1   CAA    .      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
 ZZI      CAA    CAB       single      1.513    0.020
 ZZI      CAB    CAC       single      1.524    0.020
 ZZI      CAC    NAH       single      1.455    0.020
 ZZI      CAG    NAH       single      1.455    0.020
 ZZI      NAH    CAI       single      1.330    0.020
 ZZI      CAF    CAG       single      1.524    0.020
 ZZI      CAE    CAF       single      1.513    0.020
 ZZI      CAI    OAD       double      1.220    0.020
 ZZI      CAJ    CAI       single      1.500    0.020
 ZZI      OAN    CAJ       single      1.432    0.020
 ZZI      CAK    CAJ       single      1.524    0.020
 ZZI      OAO    CAK       single      1.432    0.020
 ZZI      CAL    CAK       single      1.524    0.020
 ZZI      OAM    CAL       single      1.432    0.020
 ZZI      HAA1   CAA       single      1.059    0.020
 ZZI      HAA2   CAA       single      1.059    0.020
 ZZI      HAA3   CAA       single      1.059    0.020
 ZZI      HAB1   CAB       single      1.092    0.020
 ZZI      HAB2   CAB       single      1.092    0.020
 ZZI      HAC1   CAC       single      1.092    0.020
 ZZI      HAC2   CAC       single      1.092    0.020
 ZZI      HAG1   CAG       single      1.092    0.020
 ZZI      HAG2   CAG       single      1.092    0.020
 ZZI      HAF1   CAF       single      1.092    0.020
 ZZI      HAF2   CAF       single      1.092    0.020
 ZZI      HAE1   CAE       single      1.059    0.020
 ZZI      HAE2   CAE       single      1.059    0.020
 ZZI      HAE3   CAE       single      1.059    0.020
 ZZI      HAJ    CAJ       single      1.099    0.020
 ZZI      HAN    OAN       single      0.967    0.020
 ZZI      HAK    CAK       single      1.099    0.020
 ZZI      HAO    OAO       single      0.967    0.020
 ZZI      HAL1   CAL       single      1.092    0.020
 ZZI      HAL2   CAL       single      1.092    0.020
 ZZI      HAM    OAM       single      0.967    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
 ZZI      OAD    CAI    CAJ     120.500    3.000
 ZZI      OAD    CAI    NAH     123.000    3.000
 ZZI      CAJ    CAI    NAH     116.500    3.000
 ZZI      CAI    CAJ    HAJ     108.810    3.000
 ZZI      CAI    CAJ    CAK     109.470    3.000
 ZZI      CAI    CAJ    OAN     109.470    3.000
 ZZI      HAJ    CAJ    CAK     108.340    3.000
 ZZI      HAJ    CAJ    OAN     109.470    3.000
 ZZI      CAK    CAJ    OAN     109.470    3.000
 ZZI      CAJ    CAK    HAK     108.340    3.000
 ZZI      CAJ    CAK    CAL     111.000    3.000
 ZZI      CAJ    CAK    OAO     109.470    3.000
 ZZI      HAK    CAK    CAL     108.340    3.000
 ZZI      HAK    CAK    OAO     109.470    3.000
 ZZI      CAL    CAK    OAO     109.470    3.000
 ZZI      CAK    CAL    HAL1    109.470    3.000
 ZZI      CAK    CAL    HAL2    109.470    3.000
 ZZI      CAK    CAL    OAM     109.470    3.000
 ZZI      HAL1   CAL    HAL2    107.900    3.000
 ZZI      HAL1   CAL    OAM     109.470    3.000
 ZZI      HAL2   CAL    OAM     109.470    3.000
 ZZI      CAL    OAM    HAM     109.470    3.000
 ZZI      CAK    OAO    HAO     109.470    3.000
 ZZI      CAJ    OAN    HAN     109.470    3.000
 ZZI      CAI    NAH    CAG     127.000    3.000
 ZZI      CAI    NAH    CAC     127.000    3.000
 ZZI      CAG    NAH    CAC     120.000    3.000
 ZZI      NAH    CAG    HAG1    109.470    3.000
 ZZI      NAH    CAG    HAG2    109.470    3.000
 ZZI      NAH    CAG    CAF     105.000    3.000
 ZZI      HAG1   CAG    HAG2    107.900    3.000
 ZZI      HAG1   CAG    CAF     109.470    3.000
 ZZI      HAG2   CAG    CAF     109.470    3.000
 ZZI      CAG    CAF    HAF1    109.470    3.000
 ZZI      CAG    CAF    HAF2    109.470    3.000
 ZZI      CAG    CAF    CAE     111.000    3.000
 ZZI      HAF1   CAF    HAF2    107.900    3.000
 ZZI      HAF1   CAF    CAE     109.470    3.000
 ZZI      HAF2   CAF    CAE     109.470    3.000
 ZZI      CAF    CAE    HAE3    109.470    3.000
 ZZI      CAF    CAE    HAE2    109.470    3.000
 ZZI      CAF    CAE    HAE1    109.470    3.000
 ZZI      HAE3   CAE    HAE2    109.470    3.000
 ZZI      HAE3   CAE    HAE1    109.470    3.000
 ZZI      HAE2   CAE    HAE1    109.470    3.000
 ZZI      NAH    CAC    HAC1    109.470    3.000
 ZZI      NAH    CAC    HAC2    109.470    3.000
 ZZI      NAH    CAC    CAB     105.000    3.000
 ZZI      HAC1   CAC    HAC2    107.900    3.000
 ZZI      HAC1   CAC    CAB     109.470    3.000
 ZZI      HAC2   CAC    CAB     109.470    3.000
 ZZI      CAC    CAB    HAB1    109.470    3.000
 ZZI      CAC    CAB    HAB2    109.470    3.000
 ZZI      CAC    CAB    CAA     111.000    3.000
 ZZI      HAB1   CAB    HAB2    107.900    3.000
 ZZI      HAB1   CAB    CAA     109.470    3.000
 ZZI      HAB2   CAB    CAA     109.470    3.000
 ZZI      CAB    CAA    HAA3    109.470    3.000
 ZZI      CAB    CAA    HAA2    109.470    3.000
 ZZI      CAB    CAA    HAA1    109.470    3.000
 ZZI      HAA3   CAA    HAA2    109.470    3.000
 ZZI      HAA3   CAA    HAA1    109.470    3.000
 ZZI      HAA2   CAA    HAA1    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
 ZZI      var_1    OAD    CAI    CAJ    OAN       55.217   20.000   3
 ZZI      var_2    CAI    CAJ    CAK    OAO      -54.563   20.000   3
 ZZI      var_3    CAJ    CAK    CAL    OAM     -175.027   20.000   3
 ZZI      var_4    CAK    CAL    OAM    HAM      179.982   20.000   1
 ZZI      var_5    CAJ    CAK    OAO    HAO      -58.701   20.000   1
 ZZI      var_6    CAI    CAJ    OAN    HAN      -59.934   20.000   1
 ZZI      CONST_1  OAD    CAI    NAH    CAC        0.000    0.000   0
 ZZI      var_7    CAI    NAH    CAG    CAF      -96.511   20.000   1
 ZZI      var_8    NAH    CAG    CAF    CAE     -174.181   20.000   3
 ZZI      var_9    CAG    CAF    CAE    HAE1     -64.945   20.000   3
 ZZI      var_10   CAI    NAH    CAC    CAB      -89.993   20.000   1
 ZZI      var_11   NAH    CAC    CAB    CAA      179.969   20.000   3
 ZZI      var_12   CAC    CAB    CAA    HAA1     179.958   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
 ZZI      chir_01  CAJ    CAI    OAN    CAK       positiv
 ZZI      chir_02  CAK    CAJ    OAO    CAL       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
 ZZI      plan-1    NAH       0.020
 ZZI      plan-1    CAC       0.020
 ZZI      plan-1    CAG       0.020
 ZZI      plan-1    CAI       0.020
 ZZI      plan-2    CAI       0.020
 ZZI      plan-2    NAH       0.020
 ZZI      plan-2    OAD       0.020
 ZZI      plan-2    CAJ       0.020
# ------------------------------------------------------
