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
4CS      4CS '(4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRI' non-polymer        19  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_4CS
#
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
 4CS           OXT    O    OC       -0.500      0.000    0.000    0.000
 4CS           C      C    C         0.000     -1.136   -0.469    0.232
 4CS           O      O    OC       -0.500     -1.261   -1.476    0.964
 4CS           CA     C    CH1       0.000     -2.355    0.176   -0.375
 4CS           HA     H    H         0.000     -2.126    0.487   -1.404
 4CS           N      N    N         0.000     -3.449   -0.787   -0.396
 4CS           CAI    C    C         0.000     -4.670   -0.489   -0.144
 4CS           CAA    C    CH3       0.000     -5.711   -1.577   -0.213
 4CS           HAA3   H    H         0.000     -5.270   -2.507    0.037
 4CS           HAA2   H    H         0.000     -6.493   -1.363    0.469
 4CS           HAA1   H    H         0.000     -6.106   -1.628   -1.195
 4CS           NAG    N    NH1       0.000     -5.065    0.780    0.188
 4CS           HNAG   H    H         0.000     -5.986    0.950    0.565
 4CS           CAD    C    CH2       0.000     -4.122    1.890   -0.015
 4CS           HAD1   H    H         0.000     -4.422    2.759    0.573
 4CS           HAD2   H    H         0.000     -4.077    2.165   -1.071
 4CS           CB     C    CH2       0.000     -2.739    1.407    0.450
 4CS           HB2    H    H         0.000     -2.774    1.141    1.508
 4CS           HB1    H    H         0.000     -1.998    2.194    0.298
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
 4CS      OXT    n/a    C      START
 4CS      C      OXT    CA     .
 4CS      O      C      .      .
 4CS      CA     C      N      .
 4CS      HA     CA     .      .
 4CS      N      CA     CAI    .
 4CS      CAI    N      NAG    .
 4CS      CAA    CAI    HAA1   .
 4CS      HAA3   CAA    .      .
 4CS      HAA2   CAA    .      .
 4CS      HAA1   CAA    .      .
 4CS      NAG    CAI    CAD    .
 4CS      HNAG   NAG    .      .
 4CS      CAD    NAG    CB     .
 4CS      HAD1   CAD    .      .
 4CS      HAD2   CAD    .      .
 4CS      CB     CAD    HB1    .
 4CS      HB2    CB     .      .
 4CS      HB1    CB     .      END
 4CS      CA     CB     .    ADD
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
 4CS      O      C         deloc       1.250    0.020
 4CS      C      OXT       deloc       1.250    0.020
 4CS      CA     C         single      1.500    0.020
 4CS      CA     CB        single      1.524    0.020
 4CS      N      CA        single      1.455    0.020
 4CS      HA     CA        single      1.099    0.020
 4CS      CB     CAD       single      1.524    0.020
 4CS      HB1    CB        single      1.092    0.020
 4CS      HB2    CB        single      1.092    0.020
 4CS      CAD    NAG       single      1.450    0.020
 4CS      HAD1   CAD       single      1.092    0.020
 4CS      HAD2   CAD       single      1.092    0.020
 4CS      NAG    CAI       single      1.330    0.020
 4CS      HNAG   NAG       single      1.010    0.020
 4CS      CAA    CAI       single      1.500    0.020
 4CS      CAI    N         double      1.260    0.020
 4CS      HAA1   CAA       single      1.059    0.020
 4CS      HAA2   CAA       single      1.059    0.020
 4CS      HAA3   CAA       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
 4CS      OXT    C      O       123.000    3.000
 4CS      OXT    C      CA      118.500    3.000
 4CS      O      C      CA      118.500    3.000
 4CS      C      CA     HA      108.810    3.000
 4CS      C      CA     N       111.600    3.000
 4CS      C      CA     CB      109.470    3.000
 4CS      HA     CA     N       109.470    3.000
 4CS      HA     CA     CB      108.340    3.000
 4CS      N      CA     CB      105.000    3.000
 4CS      CA     N      CAI     121.000    3.000
 4CS      N      CAI    CAA     116.500    3.000
 4CS      N      CAI    NAG     120.000    3.000
 4CS      CAA    CAI    NAG     116.500    3.000
 4CS      CAI    CAA    HAA3    109.470    3.000
 4CS      CAI    CAA    HAA2    109.470    3.000
 4CS      CAI    CAA    HAA1    109.470    3.000
 4CS      HAA3   CAA    HAA2    109.470    3.000
 4CS      HAA3   CAA    HAA1    109.470    3.000
 4CS      HAA2   CAA    HAA1    109.470    3.000
 4CS      CAI    NAG    HNAG    120.000    3.000
 4CS      CAI    NAG    CAD     121.500    3.000
 4CS      HNAG   NAG    CAD     118.500    3.000
 4CS      NAG    CAD    HAD1    109.470    3.000
 4CS      NAG    CAD    HAD2    109.470    3.000
 4CS      NAG    CAD    CB      112.000    3.000
 4CS      HAD1   CAD    HAD2    107.900    3.000
 4CS      HAD1   CAD    CB      109.470    3.000
 4CS      HAD2   CAD    CB      109.470    3.000
 4CS      CAD    CB     HB2     109.470    3.000
 4CS      CAD    CB     HB1     109.470    3.000
 4CS      CAD    CB     CA      111.000    3.000
 4CS      HB2    CB     HB1     107.900    3.000
 4CS      HB2    CB     CA      109.470    3.000
 4CS      HB1    CB     CA      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
 4CS      var_1    OXT    C      CA     N        158.682   20.000   3
 4CS      var_2    C      CA     CB     CAD      180.000   20.000   3
 4CS      var_3    C      CA     N      CAI      150.000   20.000   3
 4CS      CONST_1  CA     N      CAI    NAG        0.000    0.000   0
 4CS      var_4    N      CAI    CAA    HAA1     -89.982   20.000   1
 4CS      CONST_2  N      CAI    NAG    CAD        0.000    0.000   0
 4CS      var_5    CAI    NAG    CAD    CB       -30.000   20.000   3
 4CS      var_6    NAG    CAD    CB     CA        60.000   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
 4CS      chir_01  CA     C      CB     N         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
 4CS      plan-1    C         0.020
 4CS      plan-1    O         0.020
 4CS      plan-1    OXT       0.020
 4CS      plan-1    CA        0.020
 4CS      plan-2    NAG       0.020
 4CS      plan-2    CAD       0.020
 4CS      plan-2    CAI       0.020
 4CS      plan-2    HNAG      0.020
 4CS      plan-3    CAI       0.020
 4CS      plan-3    NAG       0.020
 4CS      plan-3    CAA       0.020
 4CS      plan-3    N         0.020
 4CS      plan-3    HNAG      0.020
 4CS      plan-4    N         0.020
 4CS      plan-4    CA        0.020
 4CS      plan-4    CAI       0.020
# ------------------------------------------------------
