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
NYB      NYB 'N-METHYL-S-[(1R)-1-METHYLPROPYL]-L-C' M-peptide          28  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NYB
#
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
 NYB           OXT    O    OC       -0.500      0.000    0.000    0.000
 NYB           C      C    C         0.000     -0.807   -0.390    0.873
 NYB           O      O    OC       -0.500     -0.493   -0.338    2.083
 NYB           CA     C    CH1       0.000     -2.156   -0.923    0.466
 NYB           HA     H    H         0.000     -2.068   -1.448   -0.496
 NYB           N      N    NH1       0.000     -2.643   -1.857    1.492
 NYB           H      H    H         0.000     -3.267   -1.605    2.244
 NYB           CN     C    CH3       0.000     -2.099   -3.205    1.277
 NYB           HN3    H    H         0.000     -1.041   -3.177    1.335
 NYB           HN2    H    H         0.000     -2.473   -3.864    2.019
 NYB           HN1    H    H         0.000     -2.388   -3.558    0.319
 NYB           CB     C    CH2       0.000     -3.142    0.239    0.326
 NYB           HB1    H    H         0.000     -2.779    0.933   -0.435
 NYB           HB2    H    H         0.000     -3.227    0.760    1.281
 NYB           SG     S    S2        0.000     -4.767   -0.403   -0.163
 NYB           CD     C    CH1       0.000     -5.780    1.097   -0.277
 NYB           HD     H    H         0.000     -5.302    1.811   -0.962
 NYB           CE1    C    CH3       0.000     -5.912    1.729    1.109
 NYB           HE13   H    H         0.000     -4.951    1.979    1.477
 NYB           HE12   H    H         0.000     -6.503    2.605    1.044
 NYB           HE11   H    H         0.000     -6.374    1.041    1.770
 NYB           CE2    C    CH2       0.000     -7.169    0.734   -0.807
 NYB           HE21   H    H         0.000     -7.807    1.620   -0.790
 NYB           HE22   H    H         0.000     -7.607   -0.041   -0.175
 NYB           CF     C    CH3       0.000     -7.049    0.217   -2.241
 NYB           HF3    H    H         0.000     -6.431   -0.644   -2.260
 NYB           HF2    H    H         0.000     -8.011   -0.034   -2.611
 NYB           HF1    H    H         0.000     -6.622    0.968   -2.856
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
 NYB      OXT    n/a    C      START
 NYB      C      OXT    CA     .
 NYB      O      C      .      .
 NYB      CA     C      CB     .
 NYB      HA     CA     .      .
 NYB      N      CA     CN     .
 NYB      H      N      .      .
 NYB      CN     N      HN1    .
 NYB      HN3    CN     .      .
 NYB      HN2    CN     .      .
 NYB      HN1    CN     .      .
 NYB      CB     CA     SG     .
 NYB      HB1    CB     .      .
 NYB      HB2    CB     .      .
 NYB      SG     CB     CD     .
 NYB      CD     SG     CE2    .
 NYB      HD     CD     .      .
 NYB      CE1    CD     HE11   .
 NYB      HE13   CE1    .      .
 NYB      HE12   CE1    .      .
 NYB      HE11   CE1    .      .
 NYB      CE2    CD     CF     .
 NYB      HE21   CE2    .      .
 NYB      HE22   CE2    .      .
 NYB      CF     CE2    HF1    .
 NYB      HF3    CF     .      .
 NYB      HF2    CF     .      .
 NYB      HF1    CF     .      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
 NYB      N      CA        single      1.450    0.020
 NYB      CN     N         single      1.450    0.020
 NYB      CB     CA        single      1.524    0.020
 NYB      CA     C         single      1.500    0.020
 NYB      SG     CB        single      1.762    0.020
 NYB      CD     SG        single      1.765    0.020
 NYB      CE1    CD        single      1.524    0.020
 NYB      CE2    CD        single      1.524    0.020
 NYB      CF     CE2       single      1.513    0.020
 NYB      O      C         deloc       1.250    0.020
 NYB      C      OXT       deloc       1.250    0.020
 NYB      H      N         single      1.010    0.020
 NYB      HA     CA        single      1.099    0.020
 NYB      HN1    CN        single      1.059    0.020
 NYB      HN2    CN        single      1.059    0.020
 NYB      HN3    CN        single      1.059    0.020
 NYB      HB1    CB        single      1.092    0.020
 NYB      HB2    CB        single      1.092    0.020
 NYB      HD     CD        single      1.099    0.020
 NYB      HE11   CE1       single      1.059    0.020
 NYB      HE12   CE1       single      1.059    0.020
 NYB      HE13   CE1       single      1.059    0.020
 NYB      HE21   CE2       single      1.092    0.020
 NYB      HE22   CE2       single      1.092    0.020
 NYB      HF1    CF        single      1.059    0.020
 NYB      HF2    CF        single      1.059    0.020
 NYB      HF3    CF        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
 NYB      OXT    C      O       123.000    3.000
 NYB      OXT    C      CA      118.500    3.000
 NYB      O      C      CA      118.500    3.000
 NYB      C      CA     HA      108.810    3.000
 NYB      C      CA     N       111.600    3.000
 NYB      C      CA     CB      109.470    3.000
 NYB      HA     CA     N       108.550    3.000
 NYB      HA     CA     CB      108.340    3.000
 NYB      N      CA     CB      110.000    3.000
 NYB      CA     N      H       118.500    3.000
 NYB      CA     N      CN      120.000    3.000
 NYB      H      N      CN      118.500    3.000
 NYB      N      CN     HN3     109.470    3.000
 NYB      N      CN     HN2     109.470    3.000
 NYB      N      CN     HN1     109.470    3.000
 NYB      HN3    CN     HN2     109.470    3.000
 NYB      HN3    CN     HN1     109.470    3.000
 NYB      HN2    CN     HN1     109.470    3.000
 NYB      CA     CB     HB1     109.470    3.000
 NYB      CA     CB     HB2     109.470    3.000
 NYB      CA     CB     SG      109.500    3.000
 NYB      HB1    CB     HB2     107.900    3.000
 NYB      HB1    CB     SG      109.500    3.000
 NYB      HB2    CB     SG      109.500    3.000
 NYB      CB     SG     CD      103.005    3.000
 NYB      SG     CD     HD      109.500    3.000
 NYB      SG     CD     CE1     109.500    3.000
 NYB      SG     CD     CE2     109.500    3.000
 NYB      HD     CD     CE1     108.340    3.000
 NYB      HD     CD     CE2     108.340    3.000
 NYB      CE1    CD     CE2     111.000    3.000
 NYB      CD     CE1    HE13    109.470    3.000
 NYB      CD     CE1    HE12    109.470    3.000
 NYB      CD     CE1    HE11    109.470    3.000
 NYB      HE13   CE1    HE12    109.470    3.000
 NYB      HE13   CE1    HE11    109.470    3.000
 NYB      HE12   CE1    HE11    109.470    3.000
 NYB      CD     CE2    HE21    109.470    3.000
 NYB      CD     CE2    HE22    109.470    3.000
 NYB      CD     CE2    CF      111.000    3.000
 NYB      HE21   CE2    HE22    107.900    3.000
 NYB      HE21   CE2    CF      109.470    3.000
 NYB      HE22   CE2    CF      109.470    3.000
 NYB      CE2    CF     HF3     109.470    3.000
 NYB      CE2    CF     HF2     109.470    3.000
 NYB      CE2    CF     HF1     109.470    3.000
 NYB      HF3    CF     HF2     109.470    3.000
 NYB      HF3    CF     HF1     109.470    3.000
 NYB      HF2    CF     HF1     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
 NYB      var_1    OXT    C      CA     CB       -86.367   20.000   3
 NYB      var_2    C      CA     N      CN       -84.374   20.000   3
 NYB      var_3    CA     N      CN     HN1      -59.249   20.000   1
 NYB      var_4    C      CA     CB     SG      -179.955   20.000   3
 NYB      var_5    CA     CB     SG     CD      -179.983   20.000   1
 NYB      var_6    CB     SG     CD     CE2      175.001   20.000   1
 NYB      var_7    SG     CD     CE1    HE11     -60.027   20.000   3
 NYB      var_8    SG     CD     CE2    CF       -65.038   20.000   3
 NYB      var_9    CD     CE2    CF     HF1      -59.929   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
 NYB      chir_01  CA     N      CB     C         negativ
 NYB      chir_02  CD     SG     CE1    CE2       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
 NYB      plan-1    N         0.020
 NYB      plan-1    CA        0.020
 NYB      plan-1    CN        0.020
 NYB      plan-1    H         0.020
 NYB      plan-2    C         0.020
 NYB      plan-2    CA        0.020
 NYB      plan-2    O         0.020
 NYB      plan-2    OXT       0.020
# ------------------------------------------------------
