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|
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
TSZ TSZ 'HYDRAZINECARBOTHIOAMIDE ' non-polymer 10 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TSZ
#
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
TSZ S S S1 0.000 0.000 0.000 0.000
TSZ C C C 0.000 -1.697 0.224 -0.005
TSZ N1 N NH2 0.000 -2.518 -0.845 0.001
TSZ HN12 H H 0.000 -2.135 -1.783 0.008
TSZ HN11 H H 0.000 -3.523 -0.717 -0.002
TSZ N2 N NH1 0.000 -2.213 1.469 -0.011
TSZ HN2 H H 0.000 -1.599 2.270 -0.016
TSZ N3 N NH2 0.000 -3.567 1.648 -0.011
TSZ HN32 H H 0.000 -4.170 0.845 -0.008
TSZ HN31 H H 0.000 -3.941 2.579 -0.015
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
TSZ S n/a C START
TSZ C S N2 .
TSZ N1 C HN11 .
TSZ HN12 N1 . .
TSZ HN11 N1 . .
TSZ N2 C N3 .
TSZ HN2 N2 . .
TSZ N3 N2 HN31 .
TSZ HN32 N3 . .
TSZ HN31 N3 . 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
TSZ N1 C single 1.332 0.020
TSZ N2 C single 1.330 0.020
TSZ C S double 1.565 0.020
TSZ HN11 N1 single 1.010 0.020
TSZ HN12 N1 single 1.010 0.020
TSZ N3 N2 single 1.400 0.020
TSZ HN2 N2 single 1.010 0.020
TSZ HN31 N3 single 1.010 0.020
TSZ HN32 N3 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
TSZ S C N1 120.000 3.000
TSZ S C N2 120.000 3.000
TSZ N1 C N2 120.000 3.000
TSZ C N1 HN12 120.000 3.000
TSZ C N1 HN11 120.000 3.000
TSZ HN12 N1 HN11 120.000 3.000
TSZ C N2 HN2 120.000 3.000
TSZ C N2 N3 120.000 3.000
TSZ HN2 N2 N3 120.000 3.000
TSZ N2 N3 HN32 120.000 3.000
TSZ N2 N3 HN31 120.000 3.000
TSZ HN32 N3 HN31 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
TSZ CONST_1 S C N1 HN11 180.000 0.000 0
TSZ CONST_2 S C N2 N3 180.000 0.000 0
TSZ CONST_3 C N2 N3 HN31 179.962 0.000 0
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
TSZ plan-1 C 0.020
TSZ plan-1 N1 0.020
TSZ plan-1 N2 0.020
TSZ plan-1 S 0.020
TSZ plan-1 HN12 0.020
TSZ plan-1 HN11 0.020
TSZ plan-1 HN2 0.020
TSZ plan-2 N1 0.020
TSZ plan-2 C 0.020
TSZ plan-2 HN11 0.020
TSZ plan-2 HN12 0.020
TSZ plan-3 N2 0.020
TSZ plan-3 C 0.020
TSZ plan-3 N3 0.020
TSZ plan-3 HN2 0.020
TSZ plan-3 HN32 0.020
TSZ plan-3 HN31 0.020
TSZ plan-4 N3 0.020
TSZ plan-4 N2 0.020
TSZ plan-4 HN31 0.020
TSZ plan-4 HN32 0.020
TSZ plan-4 HN2 0.020
# ------------------------------------------------------
|
