#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 PHE PHE 'PHENYLALANINE                       ' L-peptide 20 11 . 2009-08-12 2012-12-06
;
Copy of CCP4 Monomer Library entry with added rotamer_info.
Added neutron distances
;
#
data_comp_PHE
#
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
 PHE           N      N    NH1      -0.204
 PHE           H      H    HNH1      0.204
 PHE           CA     C    CH1       0.058
 PHE           HA     H    HCH1      0.046
 PHE           CB     C    CH2      -0.134
 PHE           HB1    H    HCH2      0.067
 PHE           HB2    H    HCH2      0.067
 PHE           CG     C    CR6      -0.037
 PHE           CD1    C    CR16     -0.090
 PHE           HD1    H    HCR6      0.053
 PHE           CE1    C    CR16     -0.053
 PHE           HE1    H    HCR6      0.053
 PHE           CZ     C    CR16     -0.053
 PHE           HZ     H    HCR6      0.053
 PHE           CE2    C    CR16     -0.053
 PHE           HE2    H    HCR6      0.053
 PHE           CD2    C    CR16     -0.053
 PHE           HD2    H    HCR6      0.053
 PHE           C      C    C         0.318
 PHE           O      O    O        -0.422
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
 PHE      N      n/a    CA     START
 PHE      H      N      .      .
 PHE      CA     N      C      .
 PHE      HA     CA     .      .
 PHE      CB     CA     CG     .
 PHE      HB1    CB     .      .
 PHE      HB2    CB     .      .
 PHE      CG     CB     CD1    .
 PHE      CD1    CG     CE1    .
 PHE      HD1    CD1    .      .
 PHE      CE1    CD1    CZ     .
 PHE      HE1    CE1    .      .
 PHE      CZ     CE1    CE2    .
 PHE      HZ     CZ     .      .
 PHE      CE2    CZ     CD2    .
 PHE      HE2    CE2    .      .
 PHE      CD2    CE2    HD2    .
 PHE      HD2    CD2    .      .
 PHE      C      CA     .      END
 PHE      O      C      .      .
 PHE      CD2    CG     .    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
_chem_comp_bond.value_dist_neutron
 PHE      N      H         coval       0.860    0.020    1.020
 PHE      N      CA        coval       1.458    0.019    1.458
 PHE      CA     HA        coval       0.970    0.020    1.090
 PHE      CA     CB        coval       1.530    0.020    1.530
 PHE      CB     HB1       coval       0.970    0.020    1.090
 PHE      CB     HB2       coval       0.970    0.020    1.090
 PHE      CB     CG        coval       1.502    0.023    1.502
 PHE      CG     CD2       coval       1.384    0.021    1.384
 PHE      CG     CD1       coval       1.384    0.021    1.384
 PHE      CD1    HD1       coval       0.930    0.020    1.080
 PHE      CD1    CE1       coval       1.382    0.030    1.382
 PHE      CE1    HE1       coval       0.930    0.020    1.080
 PHE      CE1    CZ        coval       1.382    0.030    1.382
 PHE      CZ     HZ        coval       0.930    0.020    1.080
 PHE      CZ     CE2       coval       1.382    0.030    1.382
 PHE      CE2    HE2       coval       0.930    0.020    1.080
 PHE      CE2    CD2       coval       1.382    0.030    1.382
 PHE      CD2    HD2       coval       0.930    0.020    1.080
 PHE      CA     C         coval       1.525    0.021    1.525
 PHE      C      O         coval       1.231    0.020    1.231
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
 PHE      H      N      CA      114.000    3.000
 PHE      HA     CA     CB      109.000    3.000
 PHE      CB     CA     C       110.100    1.900
 PHE      HA     CA     C       109.000    3.000
 PHE      N      CA     HA      110.000    3.000
 PHE      N      CA     CB      110.500    1.700
 PHE      HB1    CB     HB2     110.000    3.000
 PHE      HB2    CB     CG      108.000    3.000
 PHE      HB1    CB     CG      108.000    3.000
 PHE      CA     CB     HB1     109.000    3.000
 PHE      CA     CB     HB2     109.000    3.000
 PHE      CA     CB     CG      113.800    1.000
 PHE      CB     CG     CD2     120.700    1.700
 PHE      CD1    CG     CD2     118.600    1.500
 PHE      CB     CG     CD1     120.700    1.700
 PHE      HD1    CD1    CE1     119.650    3.000
 PHE      CG     CD1    HD1     119.650    3.000
 PHE      CG     CD1    CE1     120.700    1.700
 PHE      CG     CD2    HD2     119.650    3.000
 PHE      CE2    CD2    HD2     119.650    3.000
 PHE      CG     CD2    CE2     120.700    1.700
 PHE      HE1    CE1    CZ      120.000    3.000
 PHE      CD1    CE1    HE1     120.000    3.000
 PHE      CD1    CE1    CZ      120.000    1.800
 PHE      HZ     CZ     CE2     120.000    3.000
 PHE      CE1    CZ     HZ      120.000    3.000
 PHE      CE1    CZ     CE2     120.000    1.800
 PHE      HE2    CE2    CD2     120.000    3.000
 PHE      CZ     CE2    HE2     120.000    3.000
 PHE      CZ     CE2    CD2     120.000    1.800
 PHE      N      CA     C       111.000    2.800
 PHE      CA     C      O       120.800    1.700
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.alt_value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 PHE      chi1     N      CA     CB     CG       180.000 .         15.000   3
 PHE      chi2     CA     CB     CG     CD1       90.000 160,-20   20.000   2
 PHE      CONST_01 CB     CG     CD1    CE1      180.000 .          0.000   0
 PHE      CONST_02 CG     CD1    CE1    CZ         0.000 .          0.000   0
 PHE      CONST_03 CD1    CE1    CZ     CE2        0.000 .          0.000   0
 PHE      CONST_04 CE1    CZ     CE2    CD2        0.000 .          0.000   0
 PHE      CONST_05 CZ     CE2    CD2    CG         0.000 .          0.000   0
 PHE      CONST_06 HD1    CD1    CG     CD2      180.000 .          5.000   0
 PHE      CONST_07 HD2    CD2    CG     CD1      180.000 .          5.000   0
 PHE      CONST_08 HE1    CE1    CD1    CG       180.000 .          5.000   0
 PHE      CONST_09 HE2    CE2    CD2    CG       180.000 .          5.000   0
 PHE      CONST_10 HZ     CZ     CE1    CD1      180.000 .          5.000   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
 PHE      chir_01  CA     N      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
 PHE      plan      CB        0.020
 PHE      plan      CG        0.020
 PHE      plan      CD1       0.020
 PHE      plan      CE1       0.020
 PHE      plan      CZ        0.020
 PHE      plan      CE2       0.020
 PHE      plan      CD2       0.020
 PHE      plan      HD1       0.020
 PHE      plan      HE1       0.020
 PHE      plan      HZ        0.020
 PHE      plan      HE2       0.020
 PHE      plan      HD2       0.020
loop_
_chem_comp_rotamer_info.comp_id
_chem_comp_rotamer_info.phil_str
 PHE
;
tor_ids = chi1 chi2
tor_atom_ids = chi1 N CA CB CG
tor_atom_ids = chi2 CA CB CG CD1
rotamer {
 id = p90
 frequency = 0.1119
 angles = 63.6 -89.7
}
rotamer {
 id = t80
 frequency = 0.3429
 angles = -178.3 75.8
}
rotamer {
 id = m-10
 frequency = 0.0688
 angles = -68.1 -14.7
}
rotamer {
 id = m-80
 frequency = 0.4735
 angles = -66.8 -80.6
}
;
