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
TAY      TAY '2,2-dimethylpropanamide             ' non-polymer        18   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TAY
#
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
 TAY           OAE    O    O         0.000      0.000    0.000    0.000
 TAY           CAF    C    C         0.000     -1.203    0.152    0.000
 TAY           NAD    N    NH2       0.000     -2.018   -0.923    0.000
 TAY           HNAA   H    H         0.000     -3.024   -0.802    0.000
 TAY           HNAD   H    H         0.000     -1.629   -1.859    0.000
 TAY           CAG    C    CT        0.000     -1.788    1.540    0.000
 TAY           CAC    C    CH3       0.000     -2.650    1.731   -1.249
 TAY           HACB   H    H         0.000     -3.435    1.018   -1.250
 TAY           HACA   H    H         0.000     -3.062    2.707   -1.250
 TAY           HAC    H    H         0.000     -2.054    1.599   -2.115
 TAY           CAB    C    CH3       0.000     -2.650    1.731    1.249
 TAY           HABB   H    H         0.000     -3.435    1.018    1.250
 TAY           HABA   H    H         0.000     -2.054    1.599    2.115
 TAY           HAB    H    H         0.000     -3.062    2.707    1.250
 TAY           CAA    C    CH3       0.000     -0.657    2.571    0.000
 TAY           HAAB   H    H         0.000     -0.058    2.440   -0.865
 TAY           HAAA   H    H         0.000     -1.067    3.547    0.000
 TAY           HAA    H    H         0.000     -0.059    2.440    0.865
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
 TAY      OAE    n/a    CAF    START
 TAY      CAF    OAE    CAG    .
 TAY      NAD    CAF    HNAD   .
 TAY      HNAA   NAD    .      .
 TAY      HNAD   NAD    .      .
 TAY      CAG    CAF    CAA    .
 TAY      CAC    CAG    HAC    .
 TAY      HACB   CAC    .      .
 TAY      HACA   CAC    .      .
 TAY      HAC    CAC    .      .
 TAY      CAB    CAG    HAB    .
 TAY      HABB   CAB    .      .
 TAY      HABA   CAB    .      .
 TAY      HAB    CAB    .      .
 TAY      CAA    CAG    HAA    .
 TAY      HAAB   CAA    .      .
 TAY      HAAA   CAA    .      .
 TAY      HAA    CAA    .      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
 TAY      CAA    CAG       single      1.524    0.020
 TAY      CAB    CAG       single      1.524    0.020
 TAY      CAC    CAG       single      1.524    0.020
 TAY      NAD    CAF       single      1.332    0.020
 TAY      CAF    OAE       double      1.220    0.020
 TAY      CAG    CAF       single      1.507    0.020
 TAY      HAA    CAA       single      1.059    0.020
 TAY      HAAA   CAA       single      1.059    0.020
 TAY      HAAB   CAA       single      1.059    0.020
 TAY      HAB    CAB       single      1.059    0.020
 TAY      HABA   CAB       single      1.059    0.020
 TAY      HABB   CAB       single      1.059    0.020
 TAY      HAC    CAC       single      1.059    0.020
 TAY      HACA   CAC       single      1.059    0.020
 TAY      HACB   CAC       single      1.059    0.020
 TAY      HNAD   NAD       single      1.010    0.020
 TAY      HNAA   NAD       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
 TAY      OAE    CAF    NAD     123.000    3.000
 TAY      OAE    CAF    CAG     120.500    3.000
 TAY      NAD    CAF    CAG     120.000    3.000
 TAY      CAF    NAD    HNAA    120.000    3.000
 TAY      CAF    NAD    HNAD    120.000    3.000
 TAY      HNAA   NAD    HNAD    120.000    3.000
 TAY      CAF    CAG    CAC     109.470    3.000
 TAY      CAF    CAG    CAB     109.470    3.000
 TAY      CAF    CAG    CAA     109.470    3.000
 TAY      CAC    CAG    CAB     111.000    3.000
 TAY      CAC    CAG    CAA     111.000    3.000
 TAY      CAB    CAG    CAA     111.000    3.000
 TAY      CAG    CAC    HACB    109.470    3.000
 TAY      CAG    CAC    HACA    109.470    3.000
 TAY      CAG    CAC    HAC     109.470    3.000
 TAY      HACB   CAC    HACA    109.470    3.000
 TAY      HACB   CAC    HAC     109.470    3.000
 TAY      HACA   CAC    HAC     109.470    3.000
 TAY      CAG    CAB    HABB    109.470    3.000
 TAY      CAG    CAB    HABA    109.470    3.000
 TAY      CAG    CAB    HAB     109.470    3.000
 TAY      HABB   CAB    HABA    109.470    3.000
 TAY      HABB   CAB    HAB     109.470    3.000
 TAY      HABA   CAB    HAB     109.470    3.000
 TAY      CAG    CAA    HAAB    109.470    3.000
 TAY      CAG    CAA    HAAA    109.470    3.000
 TAY      CAG    CAA    HAA     109.470    3.000
 TAY      HAAB   CAA    HAAA    109.470    3.000
 TAY      HAAB   CAA    HAA     109.470    3.000
 TAY      HAAA   CAA    HAA     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
 TAY      CONST_1  OAE    CAF    NAD    HNAD       0.000    0.000   0
 TAY      var_1    OAE    CAF    CAG    CAA        0.000   20.000   1
 TAY      var_2    CAF    CAG    CAC    HAC      -59.979   20.000   1
 TAY      var_3    CAF    CAG    CAB    HAB      179.987   20.000   1
 TAY      var_4    CAF    CAG    CAA    HAA      -60.008   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
 TAY      chir_01  CAG    CAA    CAB    CAC       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
 TAY      plan-1    NAD       0.020
 TAY      plan-1    CAF       0.020
 TAY      plan-1    HNAD      0.020
 TAY      plan-1    HNAA      0.020
 TAY      plan-2    CAF       0.020
 TAY      plan-2    NAD       0.020
 TAY      plan-2    OAE       0.020
 TAY      plan-2    CAG       0.020
 TAY      plan-2    HNAA      0.020
 TAY      plan-2    HNAD      0.020
# ------------------------------------------------------
