#
# Restraints Editor Exclusively Ligands (REEL)
#   - a module of PHENIX
#   - file written: Fri Aug 21 13:06:54 2015
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
UNK UNK '(2S)-2-aminobutanoic acid' L-peptide 15 7 . 
2012-12-04 2015-08-21
;
Used the chemical component entry and a minimised LYS geometry
;
#
data_comp_UNK
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
UNK         N      N   NH2   0     .          0.5619    0.3511    1.6773
UNK         CA     C   CH1   0     .          1.0919   -0.0474    0.5092
UNK         C      C   C     0     .          2.4972   -0.0484    0.5842
UNK         O      O   O     0     .          3.0918   -0.8494    1.3314
UNK         CB     C   CH2   0     .          0.6528    0.8304   -0.5746
UNK         CG     C   CH3   0     .         -0.8574    0.8602   -0.7603
UNK         OXT    O   OC    -1    .          3.1399    0.7553   -0.0788
UNK         H      H   HNH2  0     .          0.7221    1.1643    1.8696
UNK         H2     H   HNH2  0     .          0.8649   -0.1808    2.3425
UNK         HA     H   HCH1  0     .          0.7911   -0.9607    0.3094
UNK         HB1    H   HCH2  0     .          1.0638    0.5272   -1.4063
UNK         HB2    H   HCH2  0     .          0.9618    1.7402   -0.3862
UNK         HG1    H   HCH3  0     .         -1.1811   -0.0463   -0.9677
UNK         HG2    H   HCH3  0     .         -1.0817    1.4600   -1.4923
UNK         HG3    H   HCH3  0     .         -1.2802    1.1765    0.0605
#
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
UNK   N       CA    single        1.458 0.019   1.458
UNK   N       H     single        0.860 0.02   1.02
UNK   N       H2    single        0.890 0.02   1.04
UNK   CA      C     single        1.525 0.021   1.525
UNK   CA      CB    single        1.530 0.02   1.53
UNK   CA      HA    single        0.970 0.02   1.09
UNK   C       O     deloc         1.232 0.02   1.232
UNK   C       OXT   deloc         1.231 0.02   1.231
UNK   CB      CG    single        1.520 0.03   1.52
UNK   CB      HB1   single        0.970 0.02   1.09
UNK   CB      HB2   single        0.970 0.02   1.09
UNK   CG      HG1   single        0.970 0.02   1.09
UNK   CG      HG2   single        0.970 0.02   1.09
UNK   CG      HG3   single        0.970 0.02   1.09
#
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
UNK   H2      N       H           109.47 3.0
UNK   H2      N       CA          109.47 3.0
UNK   H       N       CA          114.00 3.0
UNK   HA      CA      CB          109.00 3.0
UNK   HA      CA      C           109.00 3.0
UNK   CB      CA      C           110.08 1.9
UNK   HA      CA      N           110.00 3.0
UNK   CB      CA      N           110.50 1.7
UNK   C       CA      N           110.74 3.0
UNK   OXT     C       O           120.00 3.0
UNK   OXT     C       CA          120.00 3.0
UNK   O       C       CA          120.80 3.0
UNK   HB2     CB      HB1         109.47 3.0
UNK   HB2     CB      CG          109.47 3.0
UNK   HB1     CB      CG          109.47 3.0
UNK   HB2     CB      CA          109.47 3.0
UNK   HB1     CB      CA          109.47 3.0
UNK   CG      CB      CA          114.10 2.0
UNK   HG3     CG      HG2         109.47 3.0
UNK   HG3     CG      HG1         109.47 3.0
UNK   HG2     CG      HG1         109.47 3.0
UNK   HG3     CG      CB          109.47 3.0
UNK   HG2     CG      CB          109.47 3.0
UNK   HG1     CG      CB          109.47 3.0
#
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
UNK     chi1   N       CA      CB      CG          180.00  15.0 3
UNK       hh   HG1     CG      CB      CA          -60.00  30.0 3
#
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
UNK plan-1    CA  0.020
UNK plan-1    C   0.020
UNK plan-1    O   0.020
UNK plan-1    OXT 0.020
#
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
UNK chir_01   CA      N       C       CB    positiv
#
