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
CFD      CFD '(2R,3E,5R)-5-amino-2,4-dimethylhex-3' non-polymer        25  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CFD
#
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
 CFD           O      O    O         0.000      0.000    0.000    0.000
 CFD           C      C    C1        0.000     -0.939    0.456    0.609
 CFD           H      H    H         0.000     -0.848    0.665    1.661
 CFD           CD     C    CH1       0.000     -2.237    0.731   -0.106
 CFD           HD     H    H         0.000     -2.137    0.457   -1.166
 CFD           CE     C    CH3       0.000     -2.574    2.220    0.006
 CFD           HEB    H    H         0.000     -2.670    2.485    1.028
 CFD           HEA    H    H         0.000     -1.800    2.793   -0.435
 CFD           HE     H    H         0.000     -3.487    2.415   -0.495
 CFD           CG1    C    C1        0.000     -3.338   -0.083    0.522
 CFD           H1G1   H    H         0.000     -3.646    0.119    1.534
 CFD           CB1    C    C         0.000     -3.921   -1.035   -0.163
 CFD           CG2    C    CH3       0.000     -3.409   -1.400   -1.533
 CFD           HG2B   H    H         0.000     -2.354   -1.298   -1.555
 CFD           HG2A   H    H         0.000     -3.671   -2.402   -1.754
 CFD           HG2    H    H         0.000     -3.840   -0.756   -2.256
 CFD           CA     C    CH1       0.000     -5.105   -1.765    0.418
 CFD           HA     H    H         0.000     -5.275   -1.426    1.450
 CFD           CB2    C    CH3       0.000     -6.348   -1.475   -0.426
 CFD           HB2B   H    H         0.000     -6.541   -0.433   -0.424
 CFD           HB2A   H    H         0.000     -6.185   -1.801   -1.420
 CFD           HB2    H    H         0.000     -7.180   -1.988   -0.018
 CFD           N      N    NH2       0.000     -4.838   -3.210    0.415
 CFD           HNA    H    H         0.000     -3.987   -3.572    0.000
 CFD           HN     H    H         0.000     -5.503   -3.855    0.826
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
 CFD      O      n/a    C      START
 CFD      C      O      CD     .
 CFD      H      C      .      .
 CFD      CD     C      CG1    .
 CFD      HD     CD     .      .
 CFD      CE     CD     HE     .
 CFD      HEB    CE     .      .
 CFD      HEA    CE     .      .
 CFD      HE     CE     .      .
 CFD      CG1    CD     CB1    .
 CFD      H1G1   CG1    .      .
 CFD      CB1    CG1    CA     .
 CFD      CG2    CB1    HG2    .
 CFD      HG2B   CG2    .      .
 CFD      HG2A   CG2    .      .
 CFD      HG2    CG2    .      .
 CFD      CA     CB1    N      .
 CFD      HA     CA     .      .
 CFD      CB2    CA     HB2    .
 CFD      HB2B   CB2    .      .
 CFD      HB2A   CB2    .      .
 CFD      HB2    CB2    .      .
 CFD      N      CA     HN     .
 CFD      HNA    N      .      .
 CFD      HN     N      .      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
 CFD      N      CA        single      1.450    0.020
 CFD      HN     N         single      1.010    0.020
 CFD      HNA    N         single      1.010    0.020
 CFD      HA     CA        single      1.099    0.020
 CFD      CB2    CA        single      1.524    0.020
 CFD      CA     CB1       single      1.500    0.020
 CFD      CD     C         single      1.510    0.020
 CFD      C      O         double      1.220    0.020
 CFD      H      C         single      1.077    0.020
 CFD      HB2    CB2       single      1.059    0.020
 CFD      HB2A   CB2       single      1.059    0.020
 CFD      HB2B   CB2       single      1.059    0.020
 CFD      CB1    CG1       double      1.340    0.020
 CFD      CG2    CB1       single      1.500    0.020
 CFD      H1G1   CG1       single      1.077    0.020
 CFD      CG1    CD        single      1.510    0.020
 CFD      HG2    CG2       single      1.059    0.020
 CFD      HG2A   CG2       single      1.059    0.020
 CFD      HG2B   CG2       single      1.059    0.020
 CFD      CE     CD        single      1.524    0.020
 CFD      HD     CD        single      1.099    0.020
 CFD      HE     CE        single      1.059    0.020
 CFD      HEA    CE        single      1.059    0.020
 CFD      HEB    CE        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
 CFD      O      C      H       123.000    3.000
 CFD      O      C      CD      120.500    3.000
 CFD      H      C      CD      120.000    3.000
 CFD      C      CD     HD      108.810    3.000
 CFD      C      CD     CE      109.470    3.000
 CFD      C      CD     CG1     109.500    3.000
 CFD      HD     CD     CE      108.340    3.000
 CFD      HD     CD     CG1     108.810    3.000
 CFD      CE     CD     CG1     109.470    3.000
 CFD      CD     CE     HEB     109.470    3.000
 CFD      CD     CE     HEA     109.470    3.000
 CFD      CD     CE     HE      109.470    3.000
 CFD      HEB    CE     HEA     109.470    3.000
 CFD      HEB    CE     HE      109.470    3.000
 CFD      HEA    CE     HE      109.470    3.000
 CFD      CD     CG1    H1G1    120.000    3.000
 CFD      CD     CG1    CB1     120.500    3.000
 CFD      H1G1   CG1    CB1     120.000    3.000
 CFD      CG1    CB1    CG2     120.000    3.000
 CFD      CG1    CB1    CA      120.000    3.000
 CFD      CG2    CB1    CA      120.000    3.000
 CFD      CB1    CG2    HG2B    109.470    3.000
 CFD      CB1    CG2    HG2A    109.470    3.000
 CFD      CB1    CG2    HG2     109.470    3.000
 CFD      HG2B   CG2    HG2A    109.470    3.000
 CFD      HG2B   CG2    HG2     109.470    3.000
 CFD      HG2A   CG2    HG2     109.470    3.000
 CFD      CB1    CA     HA      108.810    3.000
 CFD      CB1    CA     CB2     109.470    3.000
 CFD      CB1    CA     N       109.470    3.000
 CFD      HA     CA     CB2     108.340    3.000
 CFD      HA     CA     N       109.470    3.000
 CFD      CB2    CA     N       109.470    3.000
 CFD      CA     CB2    HB2B    109.470    3.000
 CFD      CA     CB2    HB2A    109.470    3.000
 CFD      CA     CB2    HB2     109.470    3.000
 CFD      HB2B   CB2    HB2A    109.470    3.000
 CFD      HB2B   CB2    HB2     109.470    3.000
 CFD      HB2A   CB2    HB2     109.470    3.000
 CFD      CA     N      HNA     120.000    3.000
 CFD      CA     N      HN      120.000    3.000
 CFD      HNA    N      HN      120.000    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
 CFD      var_1    O      C      CD     CG1      119.956   20.000   1
 CFD      var_2    C      CD     CE     HE      -179.973   20.000   3
 CFD      var_3    C      CD     CG1    CB1     -113.980   20.000   1
 CFD      CONST_1  CD     CG1    CB1    CA      -174.443    0.000   0
 CFD      var_4    CG1    CB1    CG2    HG2      -84.994   20.000   1
 CFD      var_5    CG1    CB1    CA     N       -125.034   20.000   3
 CFD      var_6    CB1    CA     CB2    HB2      179.979   20.000   3
 CFD      var_7    CB1    CA     N      HN       176.013   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
 CFD      chir_01  CA     N      CB2    CB1       positiv
 CFD      chir_02  CD     C      CG1    CE        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
 CFD      plan-1    N         0.020
 CFD      plan-1    CA        0.020
 CFD      plan-1    HN        0.020
 CFD      plan-1    HNA       0.020
 CFD      plan-2    C         0.020
 CFD      plan-2    O         0.020
 CFD      plan-2    CD        0.020
 CFD      plan-2    H         0.020
 CFD      plan-3    CB1       0.020
 CFD      plan-3    CA        0.020
 CFD      plan-3    CG1       0.020
 CFD      plan-3    CG2       0.020
 CFD      plan-3    CD        0.020
 CFD      plan-3    H1G1      0.020
# ------------------------------------------------------
