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
6HN      6HN '6-nitro-L-norleucine                ' peptide            23  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_6HN
#
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
 6HN           N      N    NH2       0.000      0.000    0.000    0.000
 6HN           HN1    H    H         0.000      0.767    0.404    0.525
 6HN           HN2    H    H         0.000      0.044   -0.975   -0.272
 6HN           CA     C    CH1       0.000     -1.164    0.820   -0.363
 6HN           HA     H    H         0.000     -1.213    0.923   -1.456
 6HN           CB     C    CH2       0.000     -2.441    0.147    0.143
 6HN           HB     H    H         0.000     -3.296    0.799   -0.047
 6HN           HBA    H    H         0.000     -2.355   -0.034    1.217
 6HN           CG     C    CH2       0.000     -2.640   -1.184   -0.586
 6HN           HG     H    H         0.000     -1.784   -1.834   -0.394
 6HN           HGA    H    H         0.000     -2.724   -1.001   -1.659
 6HN           CD     C    CH2       0.000     -3.916   -1.857   -0.080
 6HN           HD     H    H         0.000     -4.771   -1.204   -0.271
 6HN           HDA    H    H         0.000     -3.831   -2.038    0.993
 6HN           CE     C    CH2       0.000     -4.115   -3.188   -0.809
 6HN           HE     H    H         0.000     -3.259   -3.838   -0.619
 6HN           HEA    H    H         0.000     -4.200   -3.005   -1.883
 6HN           N1     N    N         1.000     -5.338   -3.832   -0.325
 6HN           O2     O    O         0.000     -6.358   -3.179   -0.187
 6HN           O1     O    O        -1.000     -5.336   -5.022   -0.063
 6HN           C      C    C         0.000     -1.032    2.184    0.264
 6HN           OXT    O    OC       -0.500     -1.685    3.148   -0.193
 6HN           O      O    OC       -0.500     -0.270    2.352    1.242
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
 6HN      N      n/a    CA     START
 6HN      HN1    N      .      .
 6HN      HN2    N      .      .
 6HN      CA     N      C      .
 6HN      HA     CA     .      .
 6HN      CB     CA     CG     .
 6HN      HB     CB     .      .
 6HN      HBA    CB     .      .
 6HN      CG     CB     CD     .
 6HN      HG     CG     .      .
 6HN      HGA    CG     .      .
 6HN      CD     CG     CE     .
 6HN      HD     CD     .      .
 6HN      HDA    CD     .      .
 6HN      CE     CD     N1     .
 6HN      HE     CE     .      .
 6HN      HEA    CE     .      .
 6HN      N1     CE     O1     .
 6HN      O2     N1     .      .
 6HN      O1     N1     .      .
 6HN      C      CA     .      END
 6HN      OXT    C      .      .
 6HN      O      C      .      .
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
 6HN      N1     CE        single      1.455    0.020
 6HN      O2     N1        double      1.220    0.020
 6HN      O1     N1        single      1.400    0.020
 6HN      CA     N         single      1.450    0.020
 6HN      C      CA        single      1.500    0.020
 6HN      CB     CA        single      1.524    0.020
 6HN      HA     CA        single      1.099    0.020
 6HN      OXT    C         deloc       1.250    0.020
 6HN      O      C         deloc       1.250    0.020
 6HN      CG     CB        single      1.524    0.020
 6HN      HB     CB        single      1.092    0.020
 6HN      HBA    CB        single      1.092    0.020
 6HN      CD     CG        single      1.524    0.020
 6HN      HG     CG        single      1.092    0.020
 6HN      HGA    CG        single      1.092    0.020
 6HN      CE     CD        single      1.524    0.020
 6HN      HD     CD        single      1.092    0.020
 6HN      HDA    CD        single      1.092    0.020
 6HN      HE     CE        single      1.092    0.020
 6HN      HEA    CE        single      1.092    0.020
 6HN      HN1    N         single      1.010    0.020
 6HN      HN2    N         single      1.010    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
 6HN      HN1    N      HN2     120.000    3.000
 6HN      HN1    N      CA      120.000    3.000
 6HN      HN2    N      CA      120.000    3.000
 6HN      N      CA     HA      109.470    3.000
 6HN      N      CA     CB      109.470    3.000
 6HN      N      CA     C       109.470    3.000
 6HN      HA     CA     CB      108.340    3.000
 6HN      HA     CA     C       108.810    3.000
 6HN      CB     CA     C       109.470    3.000
 6HN      CA     CB     HB      109.470    3.000
 6HN      CA     CB     HBA     109.470    3.000
 6HN      CA     CB     CG      111.000    3.000
 6HN      HB     CB     HBA     107.900    3.000
 6HN      HB     CB     CG      109.470    3.000
 6HN      HBA    CB     CG      109.470    3.000
 6HN      CB     CG     HG      109.470    3.000
 6HN      CB     CG     HGA     109.470    3.000
 6HN      CB     CG     CD      111.000    3.000
 6HN      HG     CG     HGA     107.900    3.000
 6HN      HG     CG     CD      109.470    3.000
 6HN      HGA    CG     CD      109.470    3.000
 6HN      CG     CD     HD      109.470    3.000
 6HN      CG     CD     HDA     109.470    3.000
 6HN      CG     CD     CE      111.000    3.000
 6HN      HD     CD     HDA     107.900    3.000
 6HN      HD     CD     CE      109.470    3.000
 6HN      HDA    CD     CE      109.470    3.000
 6HN      CD     CE     HE      109.470    3.000
 6HN      CD     CE     HEA     109.470    3.000
 6HN      CD     CE     N1      105.000    3.000
 6HN      HE     CE     HEA     107.900    3.000
 6HN      HE     CE     N1      109.470    3.000
 6HN      HEA    CE     N1      109.470    3.000
 6HN      CE     N1     O2      120.000    3.000
 6HN      CE     N1     O1      120.000    3.000
 6HN      O2     N1     O1      120.000    3.000
 6HN      CA     C      OXT     118.500    3.000
 6HN      CA     C      O       118.500    3.000
 6HN      OXT    C      O       123.000    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
 6HN      var_1    HN2    N      CA     C        175.000   20.000   1
 6HN      var_2    N      CA     CB     CG       -64.977   20.000   3
 6HN      var_3    CA     CB     CG     CD      -179.972   20.000   3
 6HN      var_4    CB     CG     CD     CE       180.000   20.000   3
 6HN      var_5    CG     CD     CE     N1       179.977   20.000   3
 6HN      var_6    CD     CE     N1     O1      -135.282   20.000   1
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
 6HN      chir_01  CA     N      C      CB        positiv
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
 6HN      plan-1    N1        0.020
 6HN      plan-1    CE        0.020
 6HN      plan-1    O2        0.020
 6HN      plan-1    O1        0.020
 6HN      plan-2    N         0.020
 6HN      plan-2    CA        0.020
 6HN      plan-2    HN1       0.020
 6HN      plan-2    HN2       0.020
 6HN      plan-3    C         0.020
 6HN      plan-3    CA        0.020
 6HN      plan-3    OXT       0.020
 6HN      plan-3    O         0.020
# ------------------------------------------------------
