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
MK8      MK8 '2-methyl-L-norleucine               ' non-polymer        24  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MK8
#
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
 MK8           O2     O    OC       -0.500      0.000    0.000    0.000
 MK8           C      C    C         0.000     -1.098   -0.544    0.252
 MK8           O      O    OC       -0.500     -1.150   -1.775    0.470
 MK8           CA     C    CT        0.000     -2.357    0.283    0.300
 MK8           N      N    NH2       0.000     -2.278    1.353   -0.703
 MK8           HNA    H    H         0.000     -2.931    1.374   -1.475
 MK8           HN     H    H         0.000     -1.571    2.072   -0.623
 MK8           CB1    C    CH3       0.000     -2.508    0.900    1.692
 MK8           HB1B   H    H         0.000     -3.393    1.482    1.728
 MK8           HB1A   H    H         0.000     -2.566    0.129    2.417
 MK8           HB1    H    H         0.000     -1.672    1.516    1.900
 MK8           CB     C    CH2       0.000     -3.564   -0.608    0.002
 MK8           HB     H    H         0.000     -3.674   -1.350    0.797
 MK8           HBA    H    H         0.000     -3.413   -1.118   -0.951
 MK8           CG     C    CH2       0.000     -4.827    0.253   -0.072
 MK8           HG     H    H         0.000     -4.715    0.994   -0.866
 MK8           HGA    H    H         0.000     -4.976    0.763    0.882
 MK8           CD     C    CH2       0.000     -6.034   -0.638   -0.370
 MK8           HD     H    H         0.000     -6.144   -1.379    0.425
 MK8           HDA    H    H         0.000     -5.883   -1.148   -1.323
 MK8           CE     C    CH3       0.000     -7.297    0.223   -0.445
 MK8           HEB    H    H         0.000     -7.446    0.721    0.479
 MK8           HEA    H    H         0.000     -7.193    0.943   -1.217
 MK8           HE     H    H         0.000     -8.136   -0.391   -0.651
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
 MK8      O2     n/a    C      START
 MK8      C      O2     CA     .
 MK8      O      C      .      .
 MK8      CA     C      CB     .
 MK8      N      CA     HN     .
 MK8      HNA    N      .      .
 MK8      HN     N      .      .
 MK8      CB1    CA     HB1    .
 MK8      HB1B   CB1    .      .
 MK8      HB1A   CB1    .      .
 MK8      HB1    CB1    .      .
 MK8      CB     CA     CG     .
 MK8      HB     CB     .      .
 MK8      HBA    CB     .      .
 MK8      CG     CB     CD     .
 MK8      HG     CG     .      .
 MK8      HGA    CG     .      .
 MK8      CD     CG     CE     .
 MK8      HD     CD     .      .
 MK8      HDA    CD     .      .
 MK8      CE     CD     HE     .
 MK8      HEB    CE     .      .
 MK8      HEA    CE     .      .
 MK8      HE     CE     .      END
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
 MK8      CA     C         single      1.507    0.020
 MK8      C      O2        deloc       1.250    0.020
 MK8      HN     N         single      1.010    0.020
 MK8      HNA    N         single      1.010    0.020
 MK8      O      C         deloc       1.250    0.020
 MK8      N      CA        single      1.462    0.020
 MK8      CB     CA        single      1.524    0.020
 MK8      HB     CB        single      1.092    0.020
 MK8      HBA    CB        single      1.092    0.020
 MK8      CD     CG        single      1.524    0.020
 MK8      HD     CD        single      1.092    0.020
 MK8      HDA    CD        single      1.092    0.020
 MK8      CE     CD        single      1.513    0.020
 MK8      HE     CE        single      1.059    0.020
 MK8      HEA    CE        single      1.059    0.020
 MK8      HEB    CE        single      1.059    0.020
 MK8      CG     CB        single      1.524    0.020
 MK8      HG     CG        single      1.092    0.020
 MK8      HGA    CG        single      1.092    0.020
 MK8      CB1    CA        single      1.524    0.020
 MK8      HB1    CB1       single      1.059    0.020
 MK8      HB1A   CB1       single      1.059    0.020
 MK8      HB1B   CB1       single      1.059    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
 MK8      O2     C      O       123.000    3.000
 MK8      O2     C      CA      118.500    3.000
 MK8      O      C      CA      118.500    3.000
 MK8      C      CA     N       109.500    3.000
 MK8      C      CA     CB1     109.470    3.000
 MK8      C      CA     CB      109.470    3.000
 MK8      N      CA     CB1     109.500    3.000
 MK8      N      CA     CB      109.500    3.000
 MK8      CB1    CA     CB      111.000    3.000
 MK8      CA     N      HNA     120.000    3.000
 MK8      CA     N      HN      120.000    3.000
 MK8      HNA    N      HN      120.000    3.000
 MK8      CA     CB1    HB1B    109.470    3.000
 MK8      CA     CB1    HB1A    109.470    3.000
 MK8      CA     CB1    HB1     109.470    3.000
 MK8      HB1B   CB1    HB1A    109.470    3.000
 MK8      HB1B   CB1    HB1     109.470    3.000
 MK8      HB1A   CB1    HB1     109.470    3.000
 MK8      CA     CB     HB      109.470    3.000
 MK8      CA     CB     HBA     109.470    3.000
 MK8      CA     CB     CG      111.000    3.000
 MK8      HB     CB     HBA     107.900    3.000
 MK8      HB     CB     CG      109.470    3.000
 MK8      HBA    CB     CG      109.470    3.000
 MK8      CB     CG     HG      109.470    3.000
 MK8      CB     CG     HGA     109.470    3.000
 MK8      CB     CG     CD      111.000    3.000
 MK8      HG     CG     HGA     107.900    3.000
 MK8      HG     CG     CD      109.470    3.000
 MK8      HGA    CG     CD      109.470    3.000
 MK8      CG     CD     HD      109.470    3.000
 MK8      CG     CD     HDA     109.470    3.000
 MK8      CG     CD     CE      111.000    3.000
 MK8      HD     CD     HDA     107.900    3.000
 MK8      HD     CD     CE      109.470    3.000
 MK8      HDA    CD     CE      109.470    3.000
 MK8      CD     CE     HEB     109.470    3.000
 MK8      CD     CE     HEA     109.470    3.000
 MK8      CD     CE     HE      109.470    3.000
 MK8      HEB    CE     HEA     109.470    3.000
 MK8      HEB    CE     HE      109.470    3.000
 MK8      HEA    CE     HE      109.470    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
 MK8      var_1    O2     C      CA     CB       154.996   20.000   1
 MK8      var_2    C      CA     N      HN       -63.857   20.000   1
 MK8      var_3    C      CA     CB1    HB1       59.951   20.000   1
 MK8      var_4    C      CA     CB     CG      -175.004   20.000   1
 MK8      var_5    CA     CB     CG     CD       180.000   20.000   3
 MK8      var_6    CB     CG     CD     CE      -179.961   20.000   3
 MK8      var_7    CG     CD     CE     HE      -179.958   20.000   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
 MK8      chir_01  CA     C      N      CB        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
 MK8      plan-1    C         0.020
 MK8      plan-1    O         0.020
 MK8      plan-1    CA        0.020
 MK8      plan-1    O2        0.020
 MK8      plan-2    N         0.020
 MK8      plan-2    CA        0.020
 MK8      plan-2    HN        0.020
 MK8      plan-2    HNA       0.020
# ------------------------------------------------------
