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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
TYZ TYZ 'PARA ACETAMIDO BENZOIC ACID ' non-polymer 21 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TYZ
#
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
TYZ O4 O O 0.000 0.000 0.000 0.000
TYZ C8 C C 0.000 -0.702 0.364 0.938
TYZ C9 C CH3 0.000 -0.083 0.764 2.255
TYZ H9C3 H H 0.000 -0.480 0.161 3.031
TYZ H9C2 H H 0.000 0.967 0.630 2.209
TYZ H9C1 H H 0.000 -0.300 1.782 2.455
TYZ N N NH1 0.000 -2.098 0.476 0.965
TYZ HN H H 0.000 -2.499 0.799 1.834
TYZ C6 C CR6 0.000 -3.003 0.196 -0.058
TYZ C5 C CR16 0.000 -4.372 0.369 0.155
TYZ H5 H H 0.000 -4.730 0.719 1.115
TYZ C4 C CR16 0.000 -5.277 0.090 -0.868
TYZ H4 H H 0.000 -6.339 0.224 -0.703
TYZ C1 C CR16 0.000 -2.543 -0.254 -1.295
TYZ HA H H 0.000 -1.481 -0.388 -1.461
TYZ C2 C CR16 0.000 -3.449 -0.533 -2.318
TYZ H2 H H 0.000 -3.090 -0.883 -3.278
TYZ C3 C CR6 0.000 -4.816 -0.360 -2.104
TYZ C7 C C 0.000 -5.761 -0.649 -3.172
TYZ O1 O OC -0.500 -7.004 -0.529 -3.093
TYZ O2 O OC -0.500 -5.196 -1.041 -4.217
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
TYZ O4 n/a C8 START
TYZ C8 O4 N .
TYZ C9 C8 H9C1 .
TYZ H9C3 C9 . .
TYZ H9C2 C9 . .
TYZ H9C1 C9 . .
TYZ N C8 C6 .
TYZ HN N . .
TYZ C6 N C1 .
TYZ C5 C6 C4 .
TYZ H5 C5 . .
TYZ C4 C5 H4 .
TYZ H4 C4 . .
TYZ C1 C6 C2 .
TYZ HA C1 . .
TYZ C2 C1 C3 .
TYZ H2 C2 . .
TYZ C3 C2 C7 .
TYZ C7 C3 O2 .
TYZ O1 C7 . .
TYZ O2 C7 . END
TYZ C3 C4 . 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
TYZ O1 C7 deloc 1.250 0.020
TYZ O2 C7 deloc 1.250 0.020
TYZ C7 C3 single 1.500 0.020
TYZ C3 C4 single 1.390 0.020
TYZ C3 C2 double 1.390 0.020
TYZ C4 C5 double 1.390 0.020
TYZ H4 C4 single 1.083 0.020
TYZ C5 C6 single 1.390 0.020
TYZ H5 C5 single 1.083 0.020
TYZ C1 C6 double 1.390 0.020
TYZ C6 N single 1.350 0.020
TYZ C2 C1 single 1.390 0.020
TYZ HA C1 single 1.083 0.020
TYZ H2 C2 single 1.083 0.020
TYZ N C8 single 1.330 0.020
TYZ C8 O4 double 1.220 0.020
TYZ C9 C8 single 1.500 0.020
TYZ HN N single 1.010 0.020
TYZ H9C1 C9 single 1.059 0.020
TYZ H9C2 C9 single 1.059 0.020
TYZ H9C3 C9 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
TYZ O4 C8 C9 123.000 3.000
TYZ O4 C8 N 123.000 3.000
TYZ C9 C8 N 116.500 3.000
TYZ C8 C9 H9C3 109.470 3.000
TYZ C8 C9 H9C2 109.470 3.000
TYZ C8 C9 H9C1 109.470 3.000
TYZ H9C3 C9 H9C2 109.470 3.000
TYZ H9C3 C9 H9C1 109.470 3.000
TYZ H9C2 C9 H9C1 109.470 3.000
TYZ C8 N HN 120.000 3.000
TYZ C8 N C6 120.000 3.000
TYZ HN N C6 120.000 3.000
TYZ N C6 C5 120.000 3.000
TYZ N C6 C1 120.000 3.000
TYZ C5 C6 C1 120.000 3.000
TYZ C6 C5 H5 120.000 3.000
TYZ C6 C5 C4 120.000 3.000
TYZ H5 C5 C4 120.000 3.000
TYZ C5 C4 H4 120.000 3.000
TYZ C5 C4 C3 120.000 3.000
TYZ H4 C4 C3 120.000 3.000
TYZ C6 C1 HA 120.000 3.000
TYZ C6 C1 C2 120.000 3.000
TYZ HA C1 C2 120.000 3.000
TYZ C1 C2 H2 120.000 3.000
TYZ C1 C2 C3 120.000 3.000
TYZ H2 C2 C3 120.000 3.000
TYZ C2 C3 C7 120.000 3.000
TYZ C2 C3 C4 120.000 3.000
TYZ C7 C3 C4 120.000 3.000
TYZ C3 C7 O1 120.000 3.000
TYZ C3 C7 O2 120.000 3.000
TYZ O1 C7 O2 123.000 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
TYZ var_1 O4 C8 C9 H9C1 117.591 20.000 1
TYZ CONST_1 O4 C8 N C6 0.000 0.000 0
TYZ var_2 C8 N C6 C1 -0.057 20.000 1
TYZ CONST_2 N C6 C5 C4 180.000 0.000 0
TYZ CONST_3 C6 C5 C4 C3 0.000 0.000 0
TYZ CONST_4 N C6 C1 C2 180.000 0.000 0
TYZ CONST_5 C6 C1 C2 C3 0.000 0.000 0
TYZ CONST_6 C1 C2 C3 C7 180.000 0.000 0
TYZ CONST_7 C2 C3 C4 C5 0.000 0.000 0
TYZ var_3 C2 C3 C7 O2 0.025 20.000 1
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
TYZ plan-1 C7 0.020
TYZ plan-1 O1 0.020
TYZ plan-1 O2 0.020
TYZ plan-1 C3 0.020
TYZ plan-2 C3 0.020
TYZ plan-2 C7 0.020
TYZ plan-2 C4 0.020
TYZ plan-2 C2 0.020
TYZ plan-2 C5 0.020
TYZ plan-2 C6 0.020
TYZ plan-2 C1 0.020
TYZ plan-2 H4 0.020
TYZ plan-2 H5 0.020
TYZ plan-2 N 0.020
TYZ plan-2 HA 0.020
TYZ plan-2 H2 0.020
TYZ plan-2 HN 0.020
TYZ plan-3 C8 0.020
TYZ plan-3 N 0.020
TYZ plan-3 O4 0.020
TYZ plan-3 C9 0.020
TYZ plan-3 HN 0.020
TYZ plan-4 N 0.020
TYZ plan-4 C6 0.020
TYZ plan-4 C8 0.020
TYZ plan-4 HN 0.020
# ------------------------------------------------------
|
