#
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
 TRP TRP Tryptophan L-peptide 24 14 . 2009-04-09 2012-12-06
;
Generated using eLBOW with both the Chemical Components and
Monomer Library entry for the ligand as input.
Added neutron distances
;
#
data_comp_TRP
#
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
 TRP           N      N    NH1      -0.204
 TRP           H      H    HNH1      0.204
 TRP           CA     C    CH1       0.058
 TRP           HA     H    HCH1      0.046
 TRP           CB     C    CH2      -0.068
 TRP           HB1    H    HCH2      0.034
 TRP           HB2    H    HCH2      0.034
 TRP           CG     C    CR5      -0.214
 TRP           CD1    C    CR15      0.059
 TRP           HD1    H    HCR5      0.056
 TRP           NE1    N    NR15     -0.080
 TRP           HE1    H    HNR5      0.179
 TRP           CE2    C    CR56      0.109
 TRP           CD2    C    CR56     -0.038
 TRP           CE3    C    CR16     -0.081
 TRP           HE3    H    HCR6      0.058
 TRP           CZ3    C    CR16     -0.094
 TRP           HZ3    H    HCR6      0.052
 TRP           CH2    C    CR16     -0.053
 TRP           HH2    H    HCR6      0.053
 TRP           CZ2    C    CR16     -0.053
 TRP           HZ2    H    HCR6      0.053
 TRP           C      C    C         0.318
 TRP           O      O    O        -0.422
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
 TRP      N      H         single      0.860    0.020    1.020
 TRP      N      CA        single      1.458    0.019    1.458
 TRP      CA     HA        single      0.970    0.020    1.090
 TRP      CA     CB        single      1.530    0.020    1.530
 TRP      CB     HB1       single      0.970    0.020    1.090
 TRP      CB     HB2       single      0.970    0.020    1.090
 TRP      CB     CG        single      1.498    0.031    1.498
 TRP      CG     CD2       aromatic    1.433    0.018    1.433
 TRP      CG     CD1       aromatic    1.365    0.025    1.365
 TRP      CD1    HD1       single      0.930    0.020    1.080
 TRP      CD1    NE1       aromatic    1.374    0.021    1.374
 TRP      NE1    HE1       single      0.860    0.020    1.020
 TRP      NE1    CE2       aromatic    1.370    0.011    1.370
 TRP      CE2    CZ2       aromatic    1.394    0.021    1.394
 TRP      CE2    CD2       aromatic    1.409    0.017    1.409
 TRP      CD2    CE3       aromatic    1.398    0.016    1.398
 TRP      CE3    HE3       single      0.930    0.020    1.080
 TRP      CE3    CZ3       aromatic    1.382    0.030    1.382
 TRP      CZ3    HZ3       single      0.930    0.020    1.080
 TRP      CZ3    CH2       aromatic    1.400    0.025    1.400
 TRP      CH2    HH2       single      0.930    0.020    1.080
 TRP      CH2    CZ2       aromatic    1.368    0.019    1.368
 TRP      CZ2    HZ2       single      0.930    0.020    1.080
 TRP      CA     C         single      1.525    0.021    1.525
 TRP      C      O         double      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
 TRP      H      N      CA      114.000    3.000
 TRP      HA     CA     CB      109.000    3.000
 TRP      CB     CA     C       110.100    1.900
 TRP      HA     CA     C       109.000    3.000
 TRP      N      CA     HA      110.000    3.000
 TRP      N      CA     CB      110.500    1.700
 TRP      HB1    CB     HB2     110.000    3.000
 TRP      HB2    CB     CG      108.000    3.000
 TRP      HB1    CB     CG      108.000    3.000
 TRP      CA     CB     HB1     109.000    3.000
 TRP      CA     CB     HB2     109.000    3.000
 TRP      CA     CB     CG      113.600    1.900
 TRP      CB     CG     CD2     126.800    1.400
 TRP      CD1    CG     CD2     106.300    1.600
 TRP      CB     CG     CD1     126.900    1.500
 TRP      HD1    CD1    NE1     124.900    3.000
 TRP      CG     CD1    HD1     124.900    3.000
 TRP      CG     CD1    NE1     110.200    1.300
 TRP      HE1    NE1    CE2     125.550    3.000
 TRP      CD1    NE1    HE1     125.550    3.000
 TRP      CD1    NE1    CE2     108.900    1.800
 TRP      NE1    CE2    CZ2     130.100    1.500
 TRP      CD2    CE2    CZ2     122.400    1.000
 TRP      NE1    CE2    CD2     107.400    1.300
 TRP      CE2    CD2    CE3     118.800    1.000
 TRP      CE2    CD2    CG      107.200    1.200
 TRP      CG     CD2    CE3     133.900    1.000
 TRP      HE3    CE3    CZ3     120.700    3.000
 TRP      CD2    CE3    HE3     120.700    3.000
 TRP      CD2    CE3    CZ3     118.600    1.300
 TRP      HZ3    CZ3    CH2     119.450    3.000
 TRP      CE3    CZ3    HZ3     119.450    3.000
 TRP      CE3    CZ3    CH2     121.100    1.300
 TRP      HH2    CH2    CZ2     119.250    3.000
 TRP      CZ3    CH2    HH2     119.250    3.000
 TRP      CZ3    CH2    CZ2     121.500    1.300
 TRP      CH2    CZ2    HZ2     121.250    3.000
 TRP      CE2    CZ2    HZ2     121.250    3.000
 TRP      CH2    CZ2    CE2     117.500    1.300
 TRP      N      CA     C       111.000    2.800
 TRP      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
 TRP      chi1     N      CA     CB     CG       180.000 .  15.000   3
 TRP      chi2     CA     CB     CG     CD1       90.000 0  20.000   2
 TRP      CONST_01 CB     CG     CD1    NE1      180.000 .   0.000   0
 TRP      CONST_02 CG     CD1    NE1    CE2        0.000 .   0.000   0
 TRP      CONST_03 CD1    NE1    CE2    CD2        0.000 .   0.000   0
 TRP      CONST_04 NE1    CE2    CD2    CE3      180.000 .   0.000   0
 TRP      CONST_05 CE2    CD2    CE3    CZ3        0.000 .   0.000   0
 TRP      CONST_06 CD2    CE3    CZ3    CH2        0.000 .   0.000   0
 TRP      CONST_07 CE3    CZ3    CH2    CZ2        0.000 .   0.000   0
 TRP      CONST_08 CZ3    CH2    CZ2    CE2        0.000 .   0.000   0
 TRP      CONST_09 CE2    CD2    CG     CB       180.000 .   0.000   0
 TRP      CONST_10 CE3    CD2    CG     CB         0.000 .   0.000   0
 TRP      CONST_11 HD1    CD1    CG     CB         0.000 .   5.000   0
 TRP      CONST_12 CZ2    CE2    CD2    CG       180.000 .   0.000   0
 TRP      CONST_13 HE3    CE3    CD2    CG         0.000 .   5.000   0
 TRP      CONST_14 HE1    NE1    CD1    CG       180.000 .   5.000   0
 TRP      CONST_15 HZ2    CZ2    CE2    CD2      180.000 .   5.000   0
 TRP      CONST_16 HZ3    CZ3    CE3    CD2      180.000 .   5.000   0
 TRP      CONST_17 HH2    CH2    CZ3    CE3      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
 TRP      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
 TRP      plan      CB        0.020
 TRP      plan      CG        0.020
 TRP      plan      CD1       0.020
 TRP      plan      NE1       0.020
 TRP      plan      CD2       0.020
 TRP      plan      CE2       0.020
 TRP      plan      CZ2       0.020
 TRP      plan      CH2       0.020
 TRP      plan      CE3       0.020
 TRP      plan      CZ3       0.020
 TRP      plan      HD1       0.020
 TRP      plan      HE1       0.020
 TRP      plan      HH2       0.020
 TRP      plan      HE3       0.020
 TRP      plan      HZ3       0.020
 TRP      plan      HZ2       0.020
loop_
_chem_comp_rotamer_info.comp_id
_chem_comp_rotamer_info.phil_str
 TRP
;
tor_ids = chi1 chi2
tor_atom_ids = chi1 N CA CB CG
tor_atom_ids = chi2 CA CB CG CD1
rotamer {
 id = p90
 frequency = 0.0519
 angles = 60.3 87.8
}
rotamer {
 id = p-90
 frequency = 0.1038
 angles = 61.8 -89.4
}
rotamer {
 id = t60
 frequency = 0.1807
 angles = -178.7 64.8
}
rotamer {
 id = t-100
 frequency = 0.1547
 angles = -177.1 -102.6
}
rotamer {
 id = m-90
 frequency = 0.0509
 angles = -67.8 -89.3
}
rotamer {
 id = m100
 frequency = 0.3380
 angles = -67.4 97.3
}
rotamer {
 id = m-10
 frequency = 0.1172
 angles = -68.2 -7.5
}
;
