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
MLP      MLP '1-AMINOCYCLOPROPYLPHOSPHONATE       ' non-polymer        15   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MLP
#
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
 MLP           O8     O    OP        0.000      0.000    0.000    0.000
 MLP           P5     P    P         0.000     -1.237   -0.174   -0.909
 MLP           O7     O    OP       -1.000     -1.315   -1.638   -1.397
 MLP           O6     O    OH1       0.000     -1.114    0.808   -2.177
 MLP           HO6    H    H         0.000     -0.365    0.724   -2.783
 MLP           C3     C    CT        0.000     -2.744    0.233    0.033
 MLP           N4     N    NH2       0.000     -2.925    1.656    0.353
 MLP           HN42   H    H         0.000     -3.361    1.928    1.224
 MLP           HN41   H    H         0.000     -2.614    2.366   -0.296
 MLP           C2     C    CH2       0.000     -4.001   -0.591   -0.253
 MLP           H22    H    H         0.000     -4.024   -1.531   -0.809
 MLP           H21    H    H         0.000     -5.023   -0.274   -0.035
 MLP           C1     C    CH2       0.000     -3.237   -0.790    1.057
 MLP           H12    H    H         0.000     -3.894   -0.568    1.901
 MLP           H11    H    H         0.000     -2.894   -1.825    1.126
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
 MLP      O8     n/a    P5     START
 MLP      P5     O8     C3     .
 MLP      O7     P5     .      .
 MLP      O6     P5     HO6    .
 MLP      HO6    O6     .      .
 MLP      C3     P5     C1     .
 MLP      N4     C3     HN41   .
 MLP      HN42   N4     .      .
 MLP      HN41   N4     .      .
 MLP      C2     C3     H21    .
 MLP      H22    C2     .      .
 MLP      H21    C2     .      .
 MLP      C1     C3     H11    .
 MLP      H12    C1     .      .
 MLP      H11    C1     .      END
 MLP      C1     C2     .    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
 MLP      C1     C2        single      1.524    0.020
 MLP      C1     C3        single      1.524    0.020
 MLP      H11    C1        single      1.092    0.020
 MLP      H12    C1        single      1.092    0.020
 MLP      C2     C3        single      1.524    0.020
 MLP      H21    C2        single      1.092    0.020
 MLP      H22    C2        single      1.092    0.020
 MLP      N4     C3        single      1.462    0.020
 MLP      C3     P5        single      1.812    0.020
 MLP      HN41   N4        single      1.010    0.020
 MLP      HN42   N4        single      1.010    0.020
 MLP      O6     P5        single      1.610    0.020
 MLP      O7     P5        deloc       1.510    0.020
 MLP      P5     O8        deloc       1.510    0.020
 MLP      HO6    O6        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
 MLP      O8     P5     O7      119.900    3.000
 MLP      O8     P5     O6      109.500    3.000
 MLP      O8     P5     C3      109.500    3.000
 MLP      O7     P5     O6      109.500    3.000
 MLP      O7     P5     C3      109.500    3.000
 MLP      O6     P5     C3      109.500    3.000
 MLP      P5     O6     HO6     120.000    3.000
 MLP      P5     C3     N4      109.500    3.000
 MLP      P5     C3     C2      109.500    3.000
 MLP      P5     C3     C1      109.500    3.000
 MLP      N4     C3     C2      109.500    3.000
 MLP      N4     C3     C1      109.500    3.000
 MLP      C2     C3     C1       60.000    3.000
 MLP      C3     N4     HN42    120.000    3.000
 MLP      C3     N4     HN41    120.000    3.000
 MLP      HN42   N4     HN41    120.000    3.000
 MLP      C3     C2     H22     109.470    3.000
 MLP      C3     C2     H21     109.470    3.000
 MLP      C3     C2     C1       60.000    3.000
 MLP      H22    C2     H21     107.900    3.000
 MLP      H22    C2     C1      109.470    3.000
 MLP      H21    C2     C1      109.470    3.000
 MLP      C3     C1     H12     109.470    3.000
 MLP      C3     C1     H11     109.470    3.000
 MLP      C3     C1     C2       60.000    3.000
 MLP      H12    C1     H11     107.900    3.000
 MLP      H12    C1     C2      109.470    3.000
 MLP      H11    C1     C2      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
 MLP      var_1    O8     P5     O6     HO6       59.933   20.000   1
 MLP      var_2    O8     P5     C3     C1       -75.122   20.000   1
 MLP      var_3    P5     C3     N4     HN41      34.278   20.000   1
 MLP      var_4    P5     C3     C2     C1       107.527   20.000   1
 MLP      var_5    P5     C3     C1     C2      -107.521   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
 MLP      chir_01  C3     C1     C2     N4        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
 MLP      plan-1    N4        0.020
 MLP      plan-1    C3        0.000
 MLP      plan-1    HN41      0.000
 MLP      plan-1    HN42      0.000
# ------------------------------------------------------
