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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
TOU TOU 'THIOUREA ' non-polymer 8 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TOU
#
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
TOU S S S1 0.000 0.000 0.000 0.000
TOU C C C 0.000 -1.712 0.000 0.000
TOU N2 N NH2 0.000 -2.386 -1.167 0.000
TOU HN22 H H 0.000 -1.884 -2.047 0.000
TOU HN21 H H 0.000 -3.399 -1.172 0.000
TOU N1 N NH2 0.000 -2.386 -1.167 0.000
TOU HN12 H H 0.000 -1.884 -2.047 0.000
TOU HN11 H H 0.000 -3.399 -1.172 0.000
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
TOU S n/a C START
TOU C S N1 .
TOU N2 C HN21 .
TOU HN22 N2 . .
TOU HN21 N2 . .
TOU N1 C HN11 .
TOU HN12 N1 . .
TOU HN11 N1 . 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
TOU C S double 1.565 0.020
TOU N1 C single 1.332 0.020
TOU N2 C single 1.332 0.020
TOU HN11 N1 single 1.010 0.020
TOU HN12 N1 single 1.010 0.020
TOU HN21 N2 single 1.010 0.020
TOU HN22 N2 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
TOU S C N2 120.000 3.000
TOU S C N1 120.000 3.000
TOU N2 C N1 120.000 3.000
TOU C N2 HN22 120.000 3.000
TOU C N2 HN21 120.000 3.000
TOU HN22 N2 HN21 120.000 3.000
TOU C N1 HN12 120.000 3.000
TOU C N1 HN11 120.000 3.000
TOU HN12 N1 HN11 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
TOU CONST_1 S C N2 HN21 180.000 0.000 0
TOU CONST_2 S C N1 HN11 180.000 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
TOU plan-1 C 0.020
TOU plan-1 S 0.020
TOU plan-1 N1 0.020
TOU plan-1 N2 0.020
TOU plan-1 HN12 0.020
TOU plan-1 HN11 0.020
TOU plan-1 HN22 0.020
TOU plan-1 HN21 0.020
TOU plan-2 N1 0.020
TOU plan-2 C 0.020
TOU plan-2 HN11 0.020
TOU plan-2 HN12 0.020
TOU plan-3 N2 0.020
TOU plan-3 C 0.020
TOU plan-3 HN21 0.020
TOU plan-3 HN22 0.020
# ------------------------------------------------------
|
