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
MPH      MPH '(1-AMINO-3-METHYLSULFANYL-PROPYL)-PH' non-polymer        22  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPH
#
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
 MPH           O1     O    O         0.000      0.000    0.000    0.000
 MPH           P      P    P         0.000     -0.857    1.199    0.127
 MPH           O2     O    OH1       0.000     -0.156    2.441   -0.621
 MPH           HO2    H    H         0.000      0.716    2.746   -0.337
 MPH           O3     O    OH1       0.000     -1.057    1.554    1.684
 MPH           HO3    H    H         0.000     -1.595    2.315    1.942
 MPH           CA     C    CH1       0.000     -2.480    0.868   -0.633
 MPH           HA     H    H         0.000     -3.117    1.759   -0.539
 MPH           N      N    NH2       0.000     -2.297    0.544   -2.055
 MPH           HN2    H    H         0.000     -1.383    0.623   -2.485
 MPH           H      H    H         0.000     -3.085    0.240   -2.616
 MPH           CB     C    CH2       0.000     -3.144   -0.312    0.077
 MPH           HB1    H    H         0.000     -2.511   -1.197   -0.018
 MPH           HB2    H    H         0.000     -4.116   -0.511   -0.380
 MPH           CG     C    CH2       0.000     -3.334    0.025    1.557
 MPH           HG1    H    H         0.000     -3.965    0.911    1.649
 MPH           HG2    H    H         0.000     -2.361    0.224    2.012
 MPH           SD     S    S2        0.000     -4.123   -1.373    2.400
 MPH           CE     C    CH3       0.000     -4.221   -0.712    4.086
 MPH           HE3    H    H         0.000     -3.246   -0.491    4.446
 MPH           HE2    H    H         0.000     -4.802    0.177    4.095
 MPH           HE1    H    H         0.000     -4.672   -1.426    4.730
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
 MPH      O1     n/a    P      START
 MPH      P      O1     CA     .
 MPH      O2     P      HO2    .
 MPH      HO2    O2     .      .
 MPH      O3     P      HO3    .
 MPH      HO3    O3     .      .
 MPH      CA     P      CB     .
 MPH      HA     CA     .      .
 MPH      N      CA     H      .
 MPH      HN2    N      .      .
 MPH      H      N      .      .
 MPH      CB     CA     CG     .
 MPH      HB1    CB     .      .
 MPH      HB2    CB     .      .
 MPH      CG     CB     SD     .
 MPH      HG1    CG     .      .
 MPH      HG2    CG     .      .
 MPH      SD     CG     CE     .
 MPH      CE     SD     HE1    .
 MPH      HE3    CE     .      .
 MPH      HE2    CE     .      .
 MPH      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
 MPH      N      CA        single      1.450    0.020
 MPH      H      N         single      1.010    0.020
 MPH      HN2    N         single      1.010    0.020
 MPH      CB     CA        single      1.524    0.020
 MPH      CA     P         single      1.815    0.020
 MPH      HA     CA        single      1.099    0.020
 MPH      CG     CB        single      1.524    0.020
 MPH      HB1    CB        single      1.092    0.020
 MPH      HB2    CB        single      1.092    0.020
 MPH      SD     CG        single      1.762    0.020
 MPH      HG1    CG        single      1.092    0.020
 MPH      HG2    CG        single      1.092    0.020
 MPH      CE     SD        single      1.762    0.020
 MPH      HE1    CE        single      1.059    0.020
 MPH      HE2    CE        single      1.059    0.020
 MPH      HE3    CE        single      1.059    0.020
 MPH      P      O1        double      1.480    0.020
 MPH      O2     P         single      1.610    0.020
 MPH      HO2    O2        single      0.967    0.020
 MPH      O3     P         single      1.610    0.020
 MPH      HO3    O3        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
 MPH      O1     P      O2      109.500    3.000
 MPH      O1     P      O3      109.500    3.000
 MPH      O1     P      CA      109.500    3.000
 MPH      O2     P      O3      109.500    3.000
 MPH      O2     P      CA      109.500    3.000
 MPH      O3     P      CA      109.500    3.000
 MPH      P      O2     HO2     120.000    3.000
 MPH      P      O3     HO3     120.000    3.000
 MPH      P      CA     HA      109.500    3.000
 MPH      P      CA     N       109.500    3.000
 MPH      P      CA     CB      109.500    3.000
 MPH      HA     CA     N       109.470    3.000
 MPH      HA     CA     CB      108.340    3.000
 MPH      N      CA     CB      109.470    3.000
 MPH      CA     N      HN2     120.000    3.000
 MPH      CA     N      H       120.000    3.000
 MPH      HN2    N      H       120.000    3.000
 MPH      CA     CB     HB1     109.470    3.000
 MPH      CA     CB     HB2     109.470    3.000
 MPH      CA     CB     CG      111.000    3.000
 MPH      HB1    CB     HB2     107.900    3.000
 MPH      HB1    CB     CG      109.470    3.000
 MPH      HB2    CB     CG      109.470    3.000
 MPH      CB     CG     HG1     109.470    3.000
 MPH      CB     CG     HG2     109.470    3.000
 MPH      CB     CG     SD      109.500    3.000
 MPH      HG1    CG     HG2     107.900    3.000
 MPH      HG1    CG     SD      109.500    3.000
 MPH      HG2    CG     SD      109.500    3.000
 MPH      CG     SD     CE      100.063    3.000
 MPH      SD     CE     HE3     109.500    3.000
 MPH      SD     CE     HE2     109.500    3.000
 MPH      SD     CE     HE1     109.500    3.000
 MPH      HE3    CE     HE2     109.470    3.000
 MPH      HE3    CE     HE1     109.470    3.000
 MPH      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
 MPH      var_1    O1     P      O2     HO2      -60.026   20.000   1
 MPH      var_2    O1     P      O3     HO3      179.959   20.000   1
 MPH      var_3    O1     P      CA     CB        59.957   20.000   1
 MPH      var_4    P      CA     N      H        173.775   20.000   1
 MPH      var_5    P      CA     CB     CG        60.025   20.000   3
 MPH      var_6    CA     CB     CG     SD       179.943   20.000   3
 MPH      var_7    CB     CG     SD     CE       179.985   20.000   1
 MPH      var_8    CG     SD     CE     HE1      179.981   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
 MPH      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
 MPH      plan-1    N         0.020
 MPH      plan-1    CA        0.000
 MPH      plan-1    H         0.000
 MPH      plan-1    HN2       0.000
# ------------------------------------------------------
