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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
TDR TDR 'THYMINE ' non-polymer 15 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TDR
#
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
TDR O4 O O 0.000 0.000 0.000 0.000
TDR C4 C CR6 0.000 -1.189 0.001 -0.262
TDR N3 N NR16 0.000 -1.603 -0.002 -1.545
TDR HN3 H H 0.000 -0.904 -0.007 -2.315
TDR C2 C CR6 0.000 -2.918 0.000 -1.832
TDR O2 O O 0.000 -3.277 0.000 -2.995
TDR C5 C CR6 0.000 -2.149 -0.001 0.778
TDR CM5 C CH3 0.000 -1.712 -0.001 2.220
TDR H5M3 H H 0.000 -2.086 0.864 2.702
TDR H5M2 H H 0.000 -2.090 -0.865 2.703
TDR H5M1 H H 0.000 -0.654 -0.004 2.269
TDR C6 C CR16 0.000 -3.461 0.000 0.460
TDR H6 H H 0.000 -4.211 0.000 1.242
TDR N1 N NR16 0.000 -3.840 0.001 -0.854
TDR HN1 H H 0.000 -4.850 0.003 -1.099
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
TDR O4 n/a C4 START
TDR C4 O4 C5 .
TDR N3 C4 C2 .
TDR HN3 N3 . .
TDR C2 N3 O2 .
TDR O2 C2 . .
TDR C5 C4 C6 .
TDR CM5 C5 H5M1 .
TDR H5M3 CM5 . .
TDR H5M2 CM5 . .
TDR H5M1 CM5 . .
TDR C6 C5 N1 .
TDR H6 C6 . .
TDR N1 C6 HN1 .
TDR HN1 N1 . END
TDR N1 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
TDR N1 C2 single 1.337 0.020
TDR N1 C6 single 1.337 0.020
TDR HN1 N1 single 1.040 0.020
TDR O2 C2 double 1.250 0.020
TDR C2 N3 single 1.337 0.020
TDR N3 C4 single 1.337 0.020
TDR HN3 N3 single 1.040 0.020
TDR C4 O4 double 1.250 0.020
TDR C5 C4 single 1.487 0.020
TDR CM5 C5 single 1.506 0.020
TDR C6 C5 double 1.390 0.020
TDR H5M1 CM5 single 1.059 0.020
TDR H5M2 CM5 single 1.059 0.020
TDR H5M3 CM5 single 1.059 0.020
TDR H6 C6 single 1.083 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
TDR O4 C4 N3 120.000 3.000
TDR O4 C4 C5 120.000 3.000
TDR N3 C4 C5 120.000 3.000
TDR C4 N3 HN3 120.000 3.000
TDR C4 N3 C2 120.000 3.000
TDR HN3 N3 C2 120.000 3.000
TDR N3 C2 O2 120.000 3.000
TDR N3 C2 N1 120.000 3.000
TDR O2 C2 N1 120.000 3.000
TDR C4 C5 CM5 120.000 3.000
TDR C4 C5 C6 120.000 3.000
TDR CM5 C5 C6 120.000 3.000
TDR C5 CM5 H5M3 109.470 3.000
TDR C5 CM5 H5M2 109.470 3.000
TDR C5 CM5 H5M1 109.470 3.000
TDR H5M3 CM5 H5M2 109.470 3.000
TDR H5M3 CM5 H5M1 109.470 3.000
TDR H5M2 CM5 H5M1 109.470 3.000
TDR C5 C6 H6 120.000 3.000
TDR C5 C6 N1 120.000 3.000
TDR H6 C6 N1 120.000 3.000
TDR C6 N1 HN1 120.000 3.000
TDR C6 N1 C2 120.000 3.000
TDR HN1 N1 C2 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
TDR CONST_1 O4 C4 N3 C2 180.000 0.000 0
TDR CONST_2 C4 N3 C2 O2 180.000 0.000 0
TDR CONST_3 O4 C4 C5 C6 180.000 0.000 0
TDR var_1 C4 C5 CM5 H5M1 -0.253 20.000 1
TDR CONST_4 C4 C5 C6 N1 0.000 0.000 0
TDR CONST_5 C5 C6 N1 C2 0.000 0.000 0
TDR CONST_6 C6 N1 C2 N3 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
TDR plan-1 N1 0.020
TDR plan-1 C2 0.020
TDR plan-1 C6 0.020
TDR plan-1 HN1 0.020
TDR plan-1 N3 0.020
TDR plan-1 C4 0.020
TDR plan-1 C5 0.020
TDR plan-1 O2 0.020
TDR plan-1 HN3 0.020
TDR plan-1 O4 0.020
TDR plan-1 CM5 0.020
TDR plan-1 H6 0.020
# ------------------------------------------------------
|
