#
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
SEP   SEP 'Phosphoserine' "L-PEPTIDE LINKING"    14   8 .
2011-10-16 2011-10-16
;
Generated using eLBOW with both the Chemical Components and
Monomer Library entry for the L-peptide as input.
;
#
data_comp_SEP
#
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
 SEP           N      N    NH1       0.000      1.855      0.421      1.751
 SEP           H      H    HNH1      0.000      2.237      0.796      0.895
 SEP           CA     C    CH1       0.000      0.401      0.620      1.687
 SEP           HA     H    HCH1      0.000      0.179      1.687      1.711
 SEP           CB     C    CH2       0.000     -0.139      0.015      0.391
 SEP           HB2    H    HCH2      0.000      0.082     -1.051      0.367
 SEP           HB3    H    HCH2      0.000     -1.218      0.163      0.344
 SEP           OG     O    OH1       0.000      0.477      0.655     -0.727
 SEP           P      P    P         0.000     -0.135     -0.027     -2.050
 SEP           O1P    O    OP        0.000     -1.601      0.172     -2.074
 SEP           O2P    O    OP        0.000      0.191     -1.603     -2.041
 SEP           O3P    O    OP        0.000      0.520      0.649     -3.356
 SEP           C      C    C         0.000     -0.249     -0.053      2.867
 SEP           O      O    O         0.000      0.254     -1.038      3.354
 SEP           HOP3   H    HOH1      0.000      1.154     -1.689     -2.025
 SEP           HOP2   H    HOH1      0.000      0.127      0.212     -4.124
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
 SEP      N      H         single      0.860    0.020
 SEP      N      CA        single      1.458    0.019
 SEP      CA     HA        single      0.980    0.020
 SEP      CA     CB        single      1.530    0.020
 SEP      CB     HB2       single      0.970    0.020
 SEP      CB     HB3       single      0.970    0.020
 SEP      CB     OG        single      1.417    0.020
 SEP      OG     P         single      1.610    0.020
 SEP      O1P    P         double      1.610    0.020
 SEP      O2P    P         single      1.610    0.020
 SEP      O3P    P         single      1.610    0.020
 SEP      CA     C         single      1.525    0.021
 SEP      C      O         double      1.231    0.020
 SEP      HOP3   O3P       single      1.500    0.020
 SEP      HOP2   O2P       single      1.500    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
 SEP      H      N      CA      114.000    3.000
 SEP      HA     CA     CB      109.000    3.000
 SEP      CB     CA     C       110.100    1.900
 SEP      HA     CA     C       109.000    3.000
 SEP      N      CA     HA      110.000    3.000
 SEP      N      CA     CB      110.500    1.700
 SEP      HB2    CB     HB3     110.000    3.000
 SEP      HB3    CB     OG      109.000    3.000
 SEP      HB2    CB     OG      109.000    3.000
 SEP      CA     CB     HB2     109.000    3.000
 SEP      CA     CB     HB3     109.000    3.000
 SEP      CA     CB     OG      111.100    2.000
 SEP      CB     OG     P       110.000    3.000
 SEP      OG     P      O1P     109.000    3.000
 SEP      OG     P      O2P     109.000    3.000
 SEP      OG     P      O3P     109.000    3.000
 SEP      O1P    P      O2P     109.000    3.000
 SEP      O1P    P      O3P     109.000    3.000
 SEP      O2P    P      O3P     109.000    3.000
 SEP      N      CA     C       111.200    2.800
 SEP      CA     C      O       120.800    1.700
 SEP      HOP3   O3P    P        49.270    3.000
 SEP      HOP2   O2P    P        49.300    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
 SEP      chi1     N      CA     CB     OG       180.000   15.000   3
 SEP      chi2     CA     CB     OG     P        180.000   30.000   2
 SEP      chi3     CB     OG     P      O3P      180.000   30.000   3
 SEP      Var_01   HOP2   O2P    P      OG      -142.550   30.000   3
 SEP      Var_02   HOP3   O3P    P      OG        97.520   30.000   3
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
 SEP      chir_01  CA     N      CB     C         negativ
