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
MPJ      MPJ '(1-AMINO-3-METHYLSULFANYL-PROPYL)-PH' non-polymer        21   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPJ
#
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
 MPJ           O1     O    O         0.000      0.000    0.000    0.000
 MPJ           P      P    P         0.000     -0.601    1.311    0.442
 MPJ           HP     H    H         0.000     -0.007    2.392   -0.187
 MPJ           O2     O    OH1       0.000     -0.522    1.431    2.064
 MPJ           HO2    H    H         0.000     -0.126    2.213    2.478
 MPJ           CA     C    CH1       0.000     -2.391    1.291    0.207
 MPJ           HA     H    H         0.000     -2.830    2.140    0.749
 MPJ           N      N    NH2       0.000     -2.468    1.557   -1.222
 MPJ           HN2    H    H         0.000     -2.911    2.401   -1.558
 MPJ           H      H    H         0.000     -2.078    0.897   -1.882
 MPJ           CB     C    CH2       0.000     -3.115    0.009    0.628
 MPJ           HB1    H    H         0.000     -2.680   -0.805    0.045
 MPJ           HB2    H    H         0.000     -4.164    0.133    0.352
 MPJ           CG     C    CH2       0.000     -3.014   -0.318    2.118
 MPJ           HG1    H    H         0.000     -3.437    0.509    2.692
 MPJ           HG2    H    H         0.000     -1.962   -0.443    2.383
 MPJ           SD     S    S2        0.000     -3.921   -1.848    2.496
 MPJ           CE     C    CH3       0.000     -3.555   -1.938    4.264
 MPJ           HE3    H    H         0.000     -4.072   -2.756    4.700
 MPJ           HE2    H    H         0.000     -2.512   -2.070    4.412
 MPJ           HE1    H    H         0.000     -3.861   -1.041    4.744
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
 MPJ      O1     n/a    P      START
 MPJ      P      O1     CA     .
 MPJ      HP     P      .      .
 MPJ      O2     P      HO2    .
 MPJ      HO2    O2     .      .
 MPJ      CA     P      CB     .
 MPJ      HA     CA     .      .
 MPJ      N      CA     H      .
 MPJ      HN2    N      .      .
 MPJ      H      N      .      .
 MPJ      CB     CA     CG     .
 MPJ      HB1    CB     .      .
 MPJ      HB2    CB     .      .
 MPJ      CG     CB     SD     .
 MPJ      HG1    CG     .      .
 MPJ      HG2    CG     .      .
 MPJ      SD     CG     CE     .
 MPJ      CE     SD     HE1    .
 MPJ      HE3    CE     .      .
 MPJ      HE2    CE     .      .
 MPJ      HE1    CE     .      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
 MPJ      N      CA        single      1.450    0.020
 MPJ      H      N         single      1.010    0.020
 MPJ      HN2    N         single      1.010    0.020
 MPJ      CB     CA        single      1.524    0.020
 MPJ      CA     P         single      1.815    0.020
 MPJ      HA     CA        single      1.099    0.020
 MPJ      CG     CB        single      1.524    0.020
 MPJ      HB1    CB        single      1.092    0.020
 MPJ      HB2    CB        single      1.092    0.020
 MPJ      SD     CG        single      1.762    0.020
 MPJ      HG1    CG        single      1.092    0.020
 MPJ      HG2    CG        single      1.092    0.020
 MPJ      CE     SD        single      1.762    0.020
 MPJ      HE1    CE        single      1.059    0.020
 MPJ      HE2    CE        single      1.059    0.020
 MPJ      HE3    CE        single      1.059    0.020
 MPJ      P      O1        double      1.480    0.020
 MPJ      O2     P         single      1.610    0.020
 MPJ      HO2    O2        single      0.967    0.020
 MPJ      HP     P         single      1.383    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
 MPJ      O1     P      HP      109.500    3.000
 MPJ      O1     P      O2      109.500    3.000
 MPJ      O1     P      CA      109.500    3.000
 MPJ      HP     P      O2      109.500    3.000
 MPJ      HP     P      CA      109.500    3.000
 MPJ      O2     P      CA      109.500    3.000
 MPJ      P      O2     HO2     120.000    3.000
 MPJ      P      CA     HA      109.500    3.000
 MPJ      P      CA     N       109.500    3.000
 MPJ      P      CA     CB      109.500    3.000
 MPJ      HA     CA     N       109.470    3.000
 MPJ      HA     CA     CB      108.340    3.000
 MPJ      N      CA     CB      109.470    3.000
 MPJ      CA     N      HN2     120.000    3.000
 MPJ      CA     N      H       120.000    3.000
 MPJ      HN2    N      H       120.000    3.000
 MPJ      CA     CB     HB1     109.470    3.000
 MPJ      CA     CB     HB2     109.470    3.000
 MPJ      CA     CB     CG      111.000    3.000
 MPJ      HB1    CB     HB2     107.900    3.000
 MPJ      HB1    CB     CG      109.470    3.000
 MPJ      HB2    CB     CG      109.470    3.000
 MPJ      CB     CG     HG1     109.470    3.000
 MPJ      CB     CG     HG2     109.470    3.000
 MPJ      CB     CG     SD      109.500    3.000
 MPJ      HG1    CG     HG2     107.900    3.000
 MPJ      HG1    CG     SD      109.500    3.000
 MPJ      HG2    CG     SD      109.500    3.000
 MPJ      CG     SD     CE       98.285    3.000
 MPJ      SD     CE     HE3     109.500    3.000
 MPJ      SD     CE     HE2     109.500    3.000
 MPJ      SD     CE     HE1     109.500    3.000
 MPJ      HE3    CE     HE2     109.470    3.000
 MPJ      HE3    CE     HE1     109.470    3.000
 MPJ      HE2    CE     HE1     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
 MPJ      var_1    O1     P      O2     HO2      127.404   20.000   1
 MPJ      var_2    O1     P      CA     CB        43.292   20.000   1
 MPJ      var_3    P      CA     N      H         63.562   20.000   1
 MPJ      var_4    P      CA     CB     CG        62.712   20.000   3
 MPJ      var_5    CA     CB     CG     SD       179.489   20.000   3
 MPJ      var_6    CB     CG     SD     CE       178.569   20.000   1
 MPJ      var_7    CG     SD     CE     HE1       55.866   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
 MPJ      chir_01  CA     N      CB     P         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
 MPJ      plan-1    N         0.020
 MPJ      plan-1    CA        0.000
 MPJ      plan-1    H         0.000
 MPJ      plan-1    HN2       0.000
# ------------------------------------------------------
