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
DPH      DPH 'DEAMINO-METHYL-PHENYLALANINE        ' non-polymer        23  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPH
#
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
 DPH           OXT    O    OC       -0.500      0.000    0.000    0.000
 DPH           C      C    C         0.000     -1.119   -0.553    0.090
 DPH           O      O    OC       -0.500     -1.241   -1.614    0.740
 DPH           CA     C    CH1       0.000     -2.320    0.061   -0.583
 DPH           HA     H    H         0.000     -2.489    1.070   -0.183
 DPH           CM     C    CH3       0.000     -2.070    0.145   -2.091
 DPH           HM3    H    H         0.000     -1.907   -0.827   -2.478
 DPH           HM2    H    H         0.000     -2.913    0.577   -2.566
 DPH           HM1    H    H         0.000     -1.217    0.745   -2.275
 DPH           CB     C    CH2       0.000     -3.552   -0.806   -0.318
 DPH           HB1    H    H         0.000     -3.729   -0.867    0.757
 DPH           HB2    H    H         0.000     -3.383   -1.809   -0.716
 DPH           CG     C    CR6       0.000     -4.750   -0.193   -0.992
 DPH           CD2    C    CR16      0.000     -5.537    0.716   -0.311
 DPH           HD2    H    H         0.000     -5.293    0.985    0.710
 DPH           CE2    C    CR16      0.000     -6.635    1.282   -0.930
 DPH           HE2    H    H         0.000     -7.247    2.000   -0.397
 DPH           CZ     C    CR16      0.000     -6.953    0.932   -2.228
 DPH           HZ     H    H         0.000     -7.816    1.373   -2.712
 DPH           CE1    C    CR16      0.000     -6.170    0.020   -2.909
 DPH           HE1    H    H         0.000     -6.419   -0.254   -3.927
 DPH           CD1    C    CR16      0.000     -5.069   -0.544   -2.290
 DPH           HD1    H    H         0.000     -4.457   -1.260   -2.823
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
 DPH      OXT    n/a    C      START
 DPH      C      OXT    CA     .
 DPH      O      C      .      .
 DPH      CA     C      CB     .
 DPH      HA     CA     .      .
 DPH      CM     CA     HM1    .
 DPH      HM3    CM     .      .
 DPH      HM2    CM     .      .
 DPH      HM1    CM     .      .
 DPH      CB     CA     CG     .
 DPH      HB1    CB     .      .
 DPH      HB2    CB     .      .
 DPH      CG     CB     CD2    .
 DPH      CD2    CG     CE2    .
 DPH      HD2    CD2    .      .
 DPH      CE2    CD2    CZ     .
 DPH      HE2    CE2    .      .
 DPH      CZ     CE2    CE1    .
 DPH      HZ     CZ     .      .
 DPH      CE1    CZ     CD1    .
 DPH      HE1    CE1    .      .
 DPH      CD1    CE1    HD1    .
 DPH      HD1    CD1    .      END
 DPH      CG     CD1    .    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
 DPH      CM     CA        single      1.524    0.020
 DPH      HM1    CM        single      1.059    0.020
 DPH      HM2    CM        single      1.059    0.020
 DPH      HM3    CM        single      1.059    0.020
 DPH      CB     CA        single      1.524    0.020
 DPH      CA     C         single      1.500    0.020
 DPH      HA     CA        single      1.099    0.020
 DPH      CG     CB        single      1.511    0.020
 DPH      HB1    CB        single      1.092    0.020
 DPH      HB2    CB        single      1.092    0.020
 DPH      CG     CD1       double      1.390    0.020
 DPH      CD2    CG        single      1.390    0.020
 DPH      CD1    CE1       single      1.390    0.020
 DPH      HD1    CD1       single      1.083    0.020
 DPH      CE2    CD2       double      1.390    0.020
 DPH      HD2    CD2       single      1.083    0.020
 DPH      CE1    CZ        double      1.390    0.020
 DPH      HE1    CE1       single      1.083    0.020
 DPH      CZ     CE2       single      1.390    0.020
 DPH      HE2    CE2       single      1.083    0.020
 DPH      HZ     CZ        single      1.083    0.020
 DPH      O      C         deloc       1.250    0.020
 DPH      C      OXT       deloc       1.250    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
 DPH      OXT    C      O       123.000    3.000
 DPH      OXT    C      CA      118.500    3.000
 DPH      O      C      CA      118.500    3.000
 DPH      C      CA     HA      108.810    3.000
 DPH      C      CA     CM      109.470    3.000
 DPH      C      CA     CB      109.470    3.000
 DPH      HA     CA     CM      108.340    3.000
 DPH      HA     CA     CB      108.340    3.000
 DPH      CM     CA     CB      111.000    3.000
 DPH      CA     CM     HM3     109.470    3.000
 DPH      CA     CM     HM2     109.470    3.000
 DPH      CA     CM     HM1     109.470    3.000
 DPH      HM3    CM     HM2     109.470    3.000
 DPH      HM3    CM     HM1     109.470    3.000
 DPH      HM2    CM     HM1     109.470    3.000
 DPH      CA     CB     HB1     109.470    3.000
 DPH      CA     CB     HB2     109.470    3.000
 DPH      CA     CB     CG      109.470    3.000
 DPH      HB1    CB     HB2     107.900    3.000
 DPH      HB1    CB     CG      109.470    3.000
 DPH      HB2    CB     CG      109.470    3.000
 DPH      CB     CG     CD2     120.000    3.000
 DPH      CB     CG     CD1     120.000    3.000
 DPH      CD2    CG     CD1     120.000    3.000
 DPH      CG     CD2    HD2     120.000    3.000
 DPH      CG     CD2    CE2     120.000    3.000
 DPH      HD2    CD2    CE2     120.000    3.000
 DPH      CD2    CE2    HE2     120.000    3.000
 DPH      CD2    CE2    CZ      120.000    3.000
 DPH      HE2    CE2    CZ      120.000    3.000
 DPH      CE2    CZ     HZ      120.000    3.000
 DPH      CE2    CZ     CE1     120.000    3.000
 DPH      HZ     CZ     CE1     120.000    3.000
 DPH      CZ     CE1    HE1     120.000    3.000
 DPH      CZ     CE1    CD1     120.000    3.000
 DPH      HE1    CE1    CD1     120.000    3.000
 DPH      CE1    CD1    HD1     120.000    3.000
 DPH      CE1    CD1    CG      120.000    3.000
 DPH      HD1    CD1    CG      120.000    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
 DPH      var_1    OXT    C      CA     CB      -179.983   20.000   3
 DPH      var_2    C      CA     CM     HM1      -59.981   20.000   3
 DPH      var_3    C      CA     CB     CG      -179.963   20.000   3
 DPH      var_4    CA     CB     CG     CD2      -90.327   20.000   2
 DPH      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 DPH      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 DPH      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 DPH      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 DPH      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 DPH      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   0
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
 DPH      chir_01  CA     CM     CB     C         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
 DPH      plan-1    CG        0.020
 DPH      plan-1    CB        0.020
 DPH      plan-1    CD1       0.020
 DPH      plan-1    CD2       0.020
 DPH      plan-1    CE1       0.020
 DPH      plan-1    CE2       0.020
 DPH      plan-1    CZ        0.020
 DPH      plan-1    HD1       0.020
 DPH      plan-1    HD2       0.020
 DPH      plan-1    HE1       0.020
 DPH      plan-1    HE2       0.020
 DPH      plan-1    HZ        0.020
 DPH      plan-2    C         0.020
 DPH      plan-2    CA        0.020
 DPH      plan-2    O         0.020
 DPH      plan-2    OXT       0.020
# ------------------------------------------------------
