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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
TYL TYL 'N-(4-HYDROXYPHENYL)ACETAMIDE (TYLENO' non-polymer 20 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TYL
#
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
TYL O O O 0.000 0.000 0.000 0.000
TYL C C C 0.000 0.103 0.613 -1.042
TYL CM C CH3 0.000 1.415 1.256 -1.410
TYL HM3 H H 0.000 1.765 0.851 -2.324
TYL HM2 H H 0.000 1.279 2.302 -1.518
TYL HM1 H H 0.000 2.127 1.071 -0.647
TYL N N NH1 0.000 -0.955 0.718 -1.868
TYL HN H H 0.000 -0.848 1.154 -2.773
TYL C1 C CR6 0.000 -2.205 0.220 -1.474
TYL C6 C CR16 0.000 -3.036 -0.385 -2.406
TYL H6 H H 0.000 -2.722 -0.469 -3.439
TYL C5 C CR16 0.000 -4.265 -0.879 -2.015
TYL H5 H H 0.000 -4.910 -1.360 -2.739
TYL C4 C CR6 0.000 -4.673 -0.759 -0.695
TYL O4 O OH1 0.000 -5.886 -1.241 -0.312
TYL HO4 H H 0.000 -6.554 -0.549 -0.413
TYL C3 C CR16 0.000 -3.845 -0.148 0.235
TYL H3 H H 0.000 -4.164 -0.055 1.266
TYL C2 C CR16 0.000 -2.613 0.340 -0.153
TYL H2 H H 0.000 -1.966 0.817 0.573
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
TYL O n/a C START
TYL C O N .
TYL CM C HM1 .
TYL HM3 CM . .
TYL HM2 CM . .
TYL HM1 CM . .
TYL N C C1 .
TYL HN N . .
TYL C1 N C6 .
TYL C6 C1 C5 .
TYL H6 C6 . .
TYL C5 C6 C4 .
TYL H5 C5 . .
TYL C4 C5 C3 .
TYL O4 C4 HO4 .
TYL HO4 O4 . .
TYL C3 C4 C2 .
TYL H3 C3 . .
TYL C2 C3 H2 .
TYL H2 C2 . END
TYL C1 C2 . 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
TYL C1 C2 double 1.390 0.020
TYL C6 C1 single 1.390 0.020
TYL C1 N single 1.350 0.020
TYL C2 C3 single 1.390 0.020
TYL H2 C2 single 1.083 0.020
TYL C3 C4 double 1.390 0.020
TYL H3 C3 single 1.083 0.020
TYL C4 C5 single 1.390 0.020
TYL O4 C4 single 1.362 0.020
TYL C5 C6 double 1.390 0.020
TYL H5 C5 single 1.083 0.020
TYL H6 C6 single 1.083 0.020
TYL N C single 1.330 0.020
TYL HN N single 1.010 0.020
TYL CM C single 1.500 0.020
TYL C O double 1.220 0.020
TYL HM1 CM single 1.059 0.020
TYL HM2 CM single 1.059 0.020
TYL HM3 CM single 1.059 0.020
TYL HO4 O4 single 0.967 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
TYL O C CM 123.000 3.000
TYL O C N 123.000 3.000
TYL CM C N 116.500 3.000
TYL C CM HM3 109.470 3.000
TYL C CM HM2 109.470 3.000
TYL C CM HM1 109.470 3.000
TYL HM3 CM HM2 109.470 3.000
TYL HM3 CM HM1 109.470 3.000
TYL HM2 CM HM1 109.470 3.000
TYL C N HN 120.000 3.000
TYL C N C1 120.000 3.000
TYL HN N C1 120.000 3.000
TYL N C1 C6 120.000 3.000
TYL N C1 C2 120.000 3.000
TYL C6 C1 C2 120.000 3.000
TYL C1 C6 H6 120.000 3.000
TYL C1 C6 C5 120.000 3.000
TYL H6 C6 C5 120.000 3.000
TYL C6 C5 H5 120.000 3.000
TYL C6 C5 C4 120.000 3.000
TYL H5 C5 C4 120.000 3.000
TYL C5 C4 O4 120.000 3.000
TYL C5 C4 C3 120.000 3.000
TYL O4 C4 C3 120.000 3.000
TYL C4 O4 HO4 109.470 3.000
TYL C4 C3 H3 120.000 3.000
TYL C4 C3 C2 120.000 3.000
TYL H3 C3 C2 120.000 3.000
TYL C3 C2 H2 120.000 3.000
TYL C3 C2 C1 120.000 3.000
TYL H2 C2 C1 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
TYL var_1 O C CM HM1 0.007 20.000 1
TYL CONST_1 O C N C1 0.000 0.000 0
TYL var_2 C N C1 C6 -143.002 20.000 1
TYL CONST_2 N C1 C2 C3 180.000 0.000 0
TYL CONST_3 N C1 C6 C5 180.000 0.000 0
TYL CONST_4 C1 C6 C5 C4 0.000 0.000 0
TYL CONST_5 C6 C5 C4 C3 0.000 0.000 0
TYL var_3 C5 C4 O4 HO4 -89.983 20.000 1
TYL CONST_6 C5 C4 C3 C2 0.000 0.000 0
TYL CONST_7 C4 C3 C2 C1 0.000 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
TYL plan-1 C1 0.020
TYL plan-1 C2 0.020
TYL plan-1 C6 0.020
TYL plan-1 N 0.020
TYL plan-1 C3 0.020
TYL plan-1 C4 0.020
TYL plan-1 C5 0.020
TYL plan-1 H2 0.020
TYL plan-1 H3 0.020
TYL plan-1 O4 0.020
TYL plan-1 H5 0.020
TYL plan-1 H6 0.020
TYL plan-1 HN 0.020
TYL plan-2 N 0.020
TYL plan-2 C1 0.020
TYL plan-2 C 0.020
TYL plan-2 HN 0.020
TYL plan-3 C 0.020
TYL plan-3 N 0.020
TYL plan-3 CM 0.020
TYL plan-3 O 0.020
TYL plan-3 HN 0.020
# ------------------------------------------------------
|
