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
X05      X05 'AMINO-CASTANOSPERMINE               ' non-polymer        29  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X05
#
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
 X05           OAC    O    OH1       0.000      0.000    0.000    0.000
 X05           HAC    H    H         0.000      0.680   -0.639    0.252
 X05           CAJ    C    CH1       0.000     -1.269   -0.437    0.491
 X05           HAJ    H    H         0.000     -1.228   -0.507    1.587
 X05           CAK    C    CH1       0.000     -2.347    0.581    0.087
 X05           HAK    H    H         0.000     -2.351    0.707   -1.004
 X05           OAD    O    OH1       0.000     -2.090    1.836    0.721
 X05           HAD    H    H         0.000     -1.236    2.178    0.424
 X05           CAH    C    CH1       0.000     -1.586   -1.815   -0.090
 X05           HAH    H    H         0.000     -1.506   -1.773   -1.185
 X05           NAA    N    NH2       0.000     -0.620   -2.793    0.428
 X05           HAA2   H    H         0.000      0.098   -2.505    1.083
 X05           HAA1   H    H         0.000     -0.665   -3.761    0.135
 X05           CAG    C    CH2       0.000     -3.006   -2.254    0.297
 X05           HAG1   H    H         0.000     -3.091   -2.343    1.382
 X05           HAG2   H    H         0.000     -3.245   -3.213   -0.166
 X05           NAM    N    NT        0.000     -3.933   -1.236   -0.182
 X05           CAL    C    CH1       0.000     -3.691    0.034    0.550
 X05           HAL    H    H         0.000     -3.682   -0.142    1.634
 X05           CAF    C    CH2       0.000     -5.364   -1.497    0.035
 X05           HAF1   H    H         0.000     -5.569   -1.872    1.040
 X05           HAF2   H    H         0.000     -5.776   -2.190   -0.701
 X05           CAE    C    CH2       0.000     -6.018   -0.101   -0.143
 X05           HAE1   H    H         0.000     -6.841    0.052    0.559
 X05           HAE2   H    H         0.000     -6.379    0.049   -1.163
 X05           CAI    C    CH1       0.000     -4.885    0.912    0.160
 X05           HAI    H    H         0.000     -5.168    1.569    0.995
 X05           OAB    O    OH1       0.000     -4.580    1.684   -1.003
 X05           HAB    H    H         0.000     -5.343    2.231   -1.234
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
 X05      OAC    n/a    CAJ    START
 X05      HAC    OAC    .      .
 X05      CAJ    OAC    CAH    .
 X05      HAJ    CAJ    .      .
 X05      CAK    CAJ    OAD    .
 X05      HAK    CAK    .      .
 X05      OAD    CAK    HAD    .
 X05      HAD    OAD    .      .
 X05      CAH    CAJ    CAG    .
 X05      HAH    CAH    .      .
 X05      NAA    CAH    HAA1   .
 X05      HAA2   NAA    .      .
 X05      HAA1   NAA    .      .
 X05      CAG    CAH    NAM    .
 X05      HAG1   CAG    .      .
 X05      HAG2   CAG    .      .
 X05      NAM    CAG    CAF    .
 X05      CAL    NAM    HAL    .
 X05      HAL    CAL    .      .
 X05      CAF    NAM    CAE    .
 X05      HAF1   CAF    .      .
 X05      HAF2   CAF    .      .
 X05      CAE    CAF    CAI    .
 X05      HAE1   CAE    .      .
 X05      HAE2   CAE    .      .
 X05      CAI    CAE    OAB    .
 X05      HAI    CAI    .      .
 X05      OAB    CAI    HAB    .
 X05      HAB    OAB    .      END
 X05      CAK    CAL    .    ADD
 X05      CAL    CAI    .    ADD
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
 X05      OAD    CAK       single      1.432    0.020
 X05      CAK    CAL       single      1.524    0.020
 X05      CAK    CAJ       single      1.524    0.020
 X05      CAL    CAI       single      1.524    0.020
 X05      CAL    NAM       single      1.469    0.020
 X05      OAB    CAI       single      1.432    0.020
 X05      CAI    CAE       single      1.524    0.020
 X05      CAE    CAF       single      1.524    0.020
 X05      CAF    NAM       single      1.469    0.020
 X05      NAM    CAG       single      1.469    0.020
 X05      CAG    CAH       single      1.524    0.020
 X05      NAA    CAH       single      1.450    0.020
 X05      CAH    CAJ       single      1.524    0.020
 X05      CAJ    OAC       single      1.432    0.020
 X05      HAD    OAD       single      0.967    0.020
 X05      HAK    CAK       single      1.099    0.020
 X05      HAL    CAL       single      1.099    0.020
 X05      HAJ    CAJ       single      1.099    0.020
 X05      HAI    CAI       single      1.099    0.020
 X05      HAB    OAB       single      0.967    0.020
 X05      HAE1   CAE       single      1.092    0.020
 X05      HAE2   CAE       single      1.092    0.020
 X05      HAF1   CAF       single      1.092    0.020
 X05      HAF2   CAF       single      1.092    0.020
 X05      HAG1   CAG       single      1.092    0.020
 X05      HAG2   CAG       single      1.092    0.020
 X05      HAH    CAH       single      1.099    0.020
 X05      HAA1   NAA       single      1.010    0.020
 X05      HAA2   NAA       single      1.010    0.020
 X05      HAC    OAC       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
 X05      HAC    OAC    CAJ     109.470    3.000
 X05      OAC    CAJ    HAJ     109.470    3.000
 X05      OAC    CAJ    CAK     109.470    3.000
 X05      OAC    CAJ    CAH     109.470    3.000
 X05      HAJ    CAJ    CAK     108.340    3.000
 X05      HAJ    CAJ    CAH     108.340    3.000
 X05      CAK    CAJ    CAH     111.000    3.000
 X05      CAJ    CAK    HAK     108.340    3.000
 X05      CAJ    CAK    OAD     109.470    3.000
 X05      CAJ    CAK    CAL     111.000    3.000
 X05      HAK    CAK    OAD     109.470    3.000
 X05      HAK    CAK    CAL     108.340    3.000
 X05      OAD    CAK    CAL     109.470    3.000
 X05      CAK    OAD    HAD     109.470    3.000
 X05      CAJ    CAH    HAH     108.340    3.000
 X05      CAJ    CAH    NAA     109.470    3.000
 X05      CAJ    CAH    CAG     111.000    3.000
 X05      HAH    CAH    NAA     109.470    3.000
 X05      HAH    CAH    CAG     108.340    3.000
 X05      NAA    CAH    CAG     109.470    3.000
 X05      CAH    NAA    HAA2    120.000    3.000
 X05      CAH    NAA    HAA1    120.000    3.000
 X05      HAA2   NAA    HAA1    120.000    3.000
 X05      CAH    CAG    HAG1    109.470    3.000
 X05      CAH    CAG    HAG2    109.470    3.000
 X05      CAH    CAG    NAM     109.500    3.000
 X05      HAG1   CAG    HAG2    107.900    3.000
 X05      HAG1   CAG    NAM     109.470    3.000
 X05      HAG2   CAG    NAM     109.470    3.000
 X05      CAG    NAM    CAL     109.470    3.000
 X05      CAG    NAM    CAF     109.470    3.000
 X05      CAL    NAM    CAF     109.470    3.000
 X05      NAM    CAL    HAL     109.500    3.000
 X05      NAM    CAL    CAK     109.500    3.000
 X05      NAM    CAL    CAI     109.500    3.000
 X05      CAK    CAL    CAI     111.000    3.000
 X05      HAL    CAL    CAK     108.340    3.000
 X05      HAL    CAL    CAI     108.340    3.000
 X05      NAM    CAF    HAF1    109.470    3.000
 X05      NAM    CAF    HAF2    109.470    3.000
 X05      NAM    CAF    CAE     109.470    3.000
 X05      HAF1   CAF    HAF2    107.900    3.000
 X05      HAF1   CAF    CAE     109.470    3.000
 X05      HAF2   CAF    CAE     109.470    3.000
 X05      CAF    CAE    HAE1    109.470    3.000
 X05      CAF    CAE    HAE2    109.470    3.000
 X05      CAF    CAE    CAI     111.000    3.000
 X05      HAE1   CAE    HAE2    107.900    3.000
 X05      HAE1   CAE    CAI     109.470    3.000
 X05      HAE2   CAE    CAI     109.470    3.000
 X05      CAE    CAI    HAI     108.340    3.000
 X05      CAE    CAI    OAB     109.470    3.000
 X05      CAE    CAI    CAL     111.000    3.000
 X05      HAI    CAI    OAB     109.470    3.000
 X05      HAI    CAI    CAL     108.340    3.000
 X05      OAB    CAI    CAL     109.470    3.000
 X05      CAI    OAB    HAB     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
 X05      var_1    HAC    OAC    CAJ    CAH      -58.833   20.000   1
 X05      var_2    OAC    CAJ    CAK    OAD      -60.000   20.000   3
 X05      var_3    CAJ    CAK    CAL    NAM      -60.000   20.000   3
 X05      var_4    CAJ    CAK    OAD    HAD       61.884   20.000   1
 X05      var_5    OAC    CAJ    CAH    CAG      180.000   20.000   3
 X05      var_6    CAJ    CAH    NAA    HAA1    -178.765   20.000   1
 X05      var_7    CAJ    CAH    CAG    NAM       60.000   20.000   3
 X05      var_8    CAH    CAG    NAM    CAF      180.000   20.000   1
 X05      var_9    CAG    NAM    CAL    CAK       60.000   20.000   1
 X05      var_10   NAM    CAL    CAI    CAE       30.000   20.000   3
 X05      var_11   CAG    NAM    CAF    CAE      150.000   20.000   1
 X05      var_12   NAM    CAF    CAE    CAI      -30.000   20.000   3
 X05      var_13   CAF    CAE    CAI    OAB      120.000   20.000   3
 X05      var_14   CAE    CAI    OAB    HAB       65.194   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
 X05      chir_01  CAK    OAD    CAL    CAJ       positiv
 X05      chir_02  CAL    CAK    CAI    NAM       negativ
 X05      chir_03  CAI    CAL    OAB    CAE       negativ
 X05      chir_04  NAM    CAL    CAF    CAG       positiv
 X05      chir_05  CAH    CAG    NAA    CAJ       positiv
 X05      chir_06  CAJ    CAK    CAH    OAC       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
 X05      plan-1    NAA       0.020
 X05      plan-1    CAH       0.000
 X05      plan-1    HAA1      0.000
 X05      plan-1    HAA2      0.000
# ------------------------------------------------------
