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
MNL      MNL '4,N-DIMETHYLNORLEUCINE              ' non-polymer        27  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MNL
#
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
 MNL           OXT    O    OC       -0.500      0.000    0.000    0.000
 MNL           C      C    C         0.000     -0.839    0.868    0.327
 MNL           O      O    OC       -0.500     -0.459    2.015    0.650
 MNL           CA     C    CH1       0.000     -2.308    0.533    0.333
 MNL           HA     H    H         0.000     -2.891    1.438    0.108
 MNL           N      N    NH1       0.000     -2.581   -0.489   -0.686
 MNL           H      H    H         0.000     -2.559   -1.490   -0.555
 MNL           CM1    C    CH3       0.000     -2.892    0.226   -1.930
 MNL           HM13   H    H         0.000     -3.740    0.846   -1.784
 MNL           HM12   H    H         0.000     -2.065    0.827   -2.213
 MNL           HM11   H    H         0.000     -3.097   -0.472   -2.702
 MNL           CB     C    CH2       0.000     -2.705    0.000    1.709
 MNL           HB2    H    H         0.000     -2.501    0.760    2.466
 MNL           HB3    H    H         0.000     -2.125   -0.898    1.932
 MNL           CG     C    CH1       0.000     -4.196   -0.340    1.715
 MNL           HG     H    H         0.000     -4.400   -1.105    0.952
 MNL           CM4    C    CH3       0.000     -5.007    0.918    1.403
 MNL           HM43   H    H         0.000     -4.733    1.289    0.449
 MNL           HM42   H    H         0.000     -6.040    0.683    1.405
 MNL           HM41   H    H         0.000     -4.812    1.656    2.137
 MNL           CD     C    CH2       0.000     -4.593   -0.874    3.091
 MNL           HD2    H    H         0.000     -4.389   -0.114    3.848
 MNL           HD3    H    H         0.000     -4.012   -1.772    3.313
 MNL           CE     C    CH3       0.000     -6.085   -1.215    3.097
 MNL           HE3    H    H         0.000     -6.651   -0.345    2.882
 MNL           HE2    H    H         0.000     -6.285   -1.953    2.363
 MNL           HE1    H    H         0.000     -6.362   -1.586    4.051
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
 MNL      OXT    n/a    C      START
 MNL      C      OXT    CA     .
 MNL      O      C      .      .
 MNL      CA     C      CB     .
 MNL      HA     CA     .      .
 MNL      N      CA     CM1    .
 MNL      H      N      .      .
 MNL      CM1    N      HM11   .
 MNL      HM13   CM1    .      .
 MNL      HM12   CM1    .      .
 MNL      HM11   CM1    .      .
 MNL      CB     CA     CG     .
 MNL      HB2    CB     .      .
 MNL      HB3    CB     .      .
 MNL      CG     CB     CD     .
 MNL      HG     CG     .      .
 MNL      CM4    CG     HM41   .
 MNL      HM43   CM4    .      .
 MNL      HM42   CM4    .      .
 MNL      HM41   CM4    .      .
 MNL      CD     CG     CE     .
 MNL      HD2    CD     .      .
 MNL      HD3    CD     .      .
 MNL      CE     CD     HE1    .
 MNL      HE3    CE     .      .
 MNL      HE2    CE     .      .
 MNL      HE1    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
 MNL      N      CA        single      1.450    0.020
 MNL      CM1    N         single      1.450    0.020
 MNL      H      N         single      1.010    0.020
 MNL      CA     C         single      1.500    0.020
 MNL      CB     CA        single      1.524    0.020
 MNL      HA     CA        single      1.099    0.020
 MNL      O      C         deloc       1.250    0.020
 MNL      C      OXT       deloc       1.250    0.020
 MNL      CG     CB        single      1.524    0.020
 MNL      HB2    CB        single      1.092    0.020
 MNL      HB3    CB        single      1.092    0.020
 MNL      CD     CG        single      1.524    0.020
 MNL      CM4    CG        single      1.524    0.020
 MNL      HG     CG        single      1.099    0.020
 MNL      CE     CD        single      1.513    0.020
 MNL      HD2    CD        single      1.092    0.020
 MNL      HD3    CD        single      1.092    0.020
 MNL      HE1    CE        single      1.059    0.020
 MNL      HE2    CE        single      1.059    0.020
 MNL      HE3    CE        single      1.059    0.020
 MNL      HM11   CM1       single      1.059    0.020
 MNL      HM12   CM1       single      1.059    0.020
 MNL      HM13   CM1       single      1.059    0.020
 MNL      HM41   CM4       single      1.059    0.020
 MNL      HM42   CM4       single      1.059    0.020
 MNL      HM43   CM4       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
 MNL      OXT    C      O       123.000    3.000
 MNL      OXT    C      CA      118.500    3.000
 MNL      O      C      CA      118.500    3.000
 MNL      C      CA     HA      108.810    3.000
 MNL      C      CA     N       111.600    3.000
 MNL      C      CA     CB      109.470    3.000
 MNL      HA     CA     N       108.550    3.000
 MNL      HA     CA     CB      108.340    3.000
 MNL      N      CA     CB      110.000    3.000
 MNL      CA     N      H       118.500    3.000
 MNL      CA     N      CM1     120.000    3.000
 MNL      H      N      CM1     118.500    3.000
 MNL      N      CM1    HM13    109.470    3.000
 MNL      N      CM1    HM12    109.470    3.000
 MNL      N      CM1    HM11    109.470    3.000
 MNL      HM13   CM1    HM12    109.470    3.000
 MNL      HM13   CM1    HM11    109.470    3.000
 MNL      HM12   CM1    HM11    109.470    3.000
 MNL      CA     CB     HB2     109.470    3.000
 MNL      CA     CB     HB3     109.470    3.000
 MNL      CA     CB     CG      111.000    3.000
 MNL      HB2    CB     HB3     107.900    3.000
 MNL      HB2    CB     CG      109.470    3.000
 MNL      HB3    CB     CG      109.470    3.000
 MNL      CB     CG     HG      108.340    3.000
 MNL      CB     CG     CM4     111.000    3.000
 MNL      CB     CG     CD      109.470    3.000
 MNL      HG     CG     CM4     108.340    3.000
 MNL      HG     CG     CD      108.340    3.000
 MNL      CM4    CG     CD      111.000    3.000
 MNL      CG     CM4    HM43    109.470    3.000
 MNL      CG     CM4    HM42    109.470    3.000
 MNL      CG     CM4    HM41    109.470    3.000
 MNL      HM43   CM4    HM42    109.470    3.000
 MNL      HM43   CM4    HM41    109.470    3.000
 MNL      HM42   CM4    HM41    109.470    3.000
 MNL      CG     CD     HD2     109.470    3.000
 MNL      CG     CD     HD3     109.470    3.000
 MNL      CG     CD     CE      111.000    3.000
 MNL      HD2    CD     HD3     107.900    3.000
 MNL      HD2    CD     CE      109.470    3.000
 MNL      HD3    CD     CE      109.470    3.000
 MNL      CD     CE     HE3     109.470    3.000
 MNL      CD     CE     HE2     109.470    3.000
 MNL      CD     CE     HE1     109.470    3.000
 MNL      HE3    CE     HE2     109.470    3.000
 MNL      HE3    CE     HE1     109.470    3.000
 MNL      HE2    CE     HE1     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
 MNL      var_1    OXT    C      CA     CB        90.015   20.000   3
 MNL      var_2    C      CA     N      CM1      -89.935   20.000   3
 MNL      var_3    CA     N      CM1    HM11    -179.996   20.000   1
 MNL      var_4    C      CA     CB     CG       179.983   20.000   3
 MNL      var_5    CA     CB     CG     CD       179.962   20.000   3
 MNL      var_6    CB     CG     CM4    HM41     -60.055   20.000   3
 MNL      var_7    CB     CG     CD     CE      -179.966   20.000   3
 MNL      var_8    CG     CD     CE     HE1     -179.989   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
 MNL      chir_01  CA     N      C      CB        positiv
 MNL      chir_02  CG     CB     CD     CM4       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
 MNL      plan-1    N         0.020
 MNL      plan-1    CA        0.020
 MNL      plan-1    CM1       0.020
 MNL      plan-1    H         0.020
 MNL      plan-2    C         0.020
 MNL      plan-2    CA        0.020
 MNL      plan-2    O         0.020
 MNL      plan-2    OXT       0.020
# ------------------------------------------------------
