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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
LLT LLT 'L-deoxythymidine ' non-polymer 31 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LLT
#
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
LLT O2 O O 0.000 0.000 0.000 0.000
LLT C2 C CR6 0.000 -1.108 0.213 -0.454
LLT N3 N NR16 0.000 -1.243 0.512 -1.760
LLT HN3 H H 0.000 -0.403 0.560 -2.370
LLT C4 C CR6 0.000 -2.465 0.751 -2.278
LLT O4 O O 0.000 -2.589 1.021 -3.460
LLT N1 N NR6 0.000 -2.181 0.146 0.356
LLT C6 C CR16 0.000 -3.438 0.376 -0.134
LLT H6 H H 0.000 -4.296 0.317 0.524
LLT C5 C CR6 0.000 -3.603 0.678 -1.440
LLT C7 C CH3 0.000 -4.980 0.935 -1.996
LLT H7B H H 0.000 -5.582 0.075 -1.858
LLT H7A H H 0.000 -5.417 1.757 -1.490
LLT H7 H H 0.000 -4.908 1.154 -3.029
LLT "C1'" C CH1 0.000 -2.002 -0.182 1.771
LLT "H1'" H H 0.000 -1.391 0.585 2.268
LLT "C2'" C CH2 0.000 -1.346 -1.573 1.923
LLT "H2'" H H 0.000 -0.271 -1.502 2.104
LLT "H2'A" H H 0.000 -1.526 -2.208 1.054
LLT "C3'" C CH1 0.000 -2.039 -2.182 3.162
LLT "H3'" H H 0.000 -2.578 -3.101 2.888
LLT "O3'" O OH1 0.000 -1.085 -2.449 4.192
LLT "HO3'" H H 0.000 -0.473 -3.135 3.895
LLT "C4'" C CH1 0.000 -3.032 -1.087 3.613
LLT "H4'" H H 0.000 -2.581 -0.461 4.396
LLT "O4'" O O2 0.000 -3.283 -0.306 2.425
LLT "C5'" C CH2 0.000 -4.330 -1.720 4.119
LLT "H5'" H H 0.000 -4.106 -2.399 4.945
LLT "H5'A" H H 0.000 -4.801 -2.279 3.308
LLT "O5'" O OH1 0.000 -5.215 -0.694 4.570
LLT "HO5'" H H 0.000 -6.035 -1.094 4.890
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
LLT O2 n/a C2 START
LLT C2 O2 N1 .
LLT N3 C2 C4 .
LLT HN3 N3 . .
LLT C4 N3 O4 .
LLT O4 C4 . .
LLT N1 C2 "C1'" .
LLT C6 N1 C5 .
LLT H6 C6 . .
LLT C5 C6 C7 .
LLT C7 C5 H7 .
LLT H7B C7 . .
LLT H7A C7 . .
LLT H7 C7 . .
LLT "C1'" N1 "C2'" .
LLT "H1'" "C1'" . .
LLT "C2'" "C1'" "C3'" .
LLT "H2'" "C2'" . .
LLT "H2'A" "C2'" . .
LLT "C3'" "C2'" "C4'" .
LLT "H3'" "C3'" . .
LLT "O3'" "C3'" "HO3'" .
LLT "HO3'" "O3'" . .
LLT "C4'" "C3'" "C5'" .
LLT "H4'" "C4'" . .
LLT "O4'" "C4'" . .
LLT "C5'" "C4'" "O5'" .
LLT "H5'" "C5'" . .
LLT "H5'A" "C5'" . .
LLT "O5'" "C5'" "HO5'" .
LLT "HO5'" "O5'" . END
LLT C4 C5 . ADD
LLT "C1'" "O4'" . 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
LLT O4 C4 double 1.250 0.020
LLT C4 N3 single 1.337 0.020
LLT C4 C5 single 1.487 0.020
LLT C7 C5 single 1.506 0.020
LLT C5 C6 double 1.390 0.020
LLT H7 C7 single 1.059 0.020
LLT H7A C7 single 1.059 0.020
LLT H7B C7 single 1.059 0.020
LLT C6 N1 single 1.337 0.020
LLT H6 C6 single 1.083 0.020
LLT N3 C2 single 1.337 0.020
LLT HN3 N3 single 1.040 0.020
LLT C2 O2 double 1.250 0.020
LLT N1 C2 single 1.410 0.020
LLT "C1'" N1 single 1.465 0.020
LLT "C1'" "O4'" single 1.426 0.020
LLT "C2'" "C1'" single 1.524 0.020
LLT "H1'" "C1'" single 1.099 0.020
LLT "O4'" "C4'" single 1.426 0.020
LLT "C5'" "C4'" single 1.524 0.020
LLT "C4'" "C3'" single 1.524 0.020
LLT "H4'" "C4'" single 1.099 0.020
LLT "O5'" "C5'" single 1.432 0.020
LLT "H5'" "C5'" single 1.092 0.020
LLT "H5'A" "C5'" single 1.092 0.020
LLT "HO5'" "O5'" single 0.967 0.020
LLT "C3'" "C2'" single 1.524 0.020
LLT "O3'" "C3'" single 1.432 0.020
LLT "H3'" "C3'" single 1.099 0.020
LLT "HO3'" "O3'" single 0.967 0.020
LLT "H2'" "C2'" single 1.092 0.020
LLT "H2'A" "C2'" single 1.092 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
LLT O2 C2 N3 120.000 3.000
LLT O2 C2 N1 120.000 3.000
LLT N3 C2 N1 120.000 3.000
LLT C2 N3 HN3 120.000 3.000
LLT C2 N3 C4 120.000 3.000
LLT HN3 N3 C4 120.000 3.000
LLT N3 C4 O4 120.000 3.000
LLT N3 C4 C5 120.000 3.000
LLT O4 C4 C5 120.000 3.000
LLT C2 N1 C6 120.000 3.000
LLT C2 N1 "C1'" 120.000 3.000
LLT C6 N1 "C1'" 120.000 3.000
LLT N1 C6 H6 120.000 3.000
LLT N1 C6 C5 120.000 3.000
LLT H6 C6 C5 120.000 3.000
LLT C6 C5 C7 120.000 3.000
LLT C6 C5 C4 120.000 3.000
LLT C7 C5 C4 120.000 3.000
LLT C5 C7 H7B 109.470 3.000
LLT C5 C7 H7A 109.470 3.000
LLT C5 C7 H7 109.470 3.000
LLT H7B C7 H7A 109.470 3.000
LLT H7B C7 H7 109.470 3.000
LLT H7A C7 H7 109.470 3.000
LLT N1 "C1'" "H1'" 109.470 3.000
LLT N1 "C1'" "C2'" 109.470 3.000
LLT N1 "C1'" "O4'" 109.470 3.000
LLT "H1'" "C1'" "C2'" 108.340 3.000
LLT "H1'" "C1'" "O4'" 109.470 3.000
LLT "C2'" "C1'" "O4'" 109.470 3.000
LLT "C1'" "C2'" "H2'" 109.470 3.000
LLT "C1'" "C2'" "H2'A" 109.470 3.000
LLT "C1'" "C2'" "C3'" 111.000 3.000
LLT "H2'" "C2'" "H2'A" 107.900 3.000
LLT "H2'" "C2'" "C3'" 109.470 3.000
LLT "H2'A" "C2'" "C3'" 109.470 3.000
LLT "C2'" "C3'" "H3'" 108.340 3.000
LLT "C2'" "C3'" "O3'" 109.470 3.000
LLT "C2'" "C3'" "C4'" 111.000 3.000
LLT "H3'" "C3'" "O3'" 109.470 3.000
LLT "H3'" "C3'" "C4'" 108.340 3.000
LLT "O3'" "C3'" "C4'" 109.470 3.000
LLT "C3'" "O3'" "HO3'" 109.470 3.000
LLT "C3'" "C4'" "H4'" 108.340 3.000
LLT "C3'" "C4'" "O4'" 109.470 3.000
LLT "C3'" "C4'" "C5'" 111.000 3.000
LLT "H4'" "C4'" "O4'" 109.470 3.000
LLT "H4'" "C4'" "C5'" 108.340 3.000
LLT "O4'" "C4'" "C5'" 109.470 3.000
LLT "C4'" "O4'" "C1'" 111.800 3.000
LLT "C4'" "C5'" "H5'" 109.470 3.000
LLT "C4'" "C5'" "H5'A" 109.470 3.000
LLT "C4'" "C5'" "O5'" 109.470 3.000
LLT "H5'" "C5'" "H5'A" 107.900 3.000
LLT "H5'" "C5'" "O5'" 109.470 3.000
LLT "H5'A" "C5'" "O5'" 109.470 3.000
LLT "C5'" "O5'" "HO5'" 109.470 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
LLT CONST_1 O2 C2 N3 C4 180.000 0.000 0
LLT CONST_2 C2 N3 C4 O4 180.000 0.000 0
LLT CONST_3 N3 C4 C5 C6 0.000 0.000 0
LLT CONST_4 O2 C2 N1 "C1'" 0.000 0.000 0
LLT CONST_5 C2 N1 C6 C5 0.000 0.000 0
LLT CONST_6 N1 C6 C5 C7 180.000 0.000 0
LLT var_1 C6 C5 C7 H7 -179.991 20.000 1
LLT var_2 C2 N1 "C1'" "C2'" -60.026 20.000 1
LLT var_3 N1 "C1'" "O4'" "C4'" 150.000 20.000 1
LLT var_4 N1 "C1'" "C2'" "C3'" -150.000 20.000 3
LLT var_5 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 3
LLT var_6 "C2'" "C3'" "O3'" "HO3'" -65.345 20.000 1
LLT var_7 "C2'" "C3'" "C4'" "C5'" 150.000 20.000 3
LLT var_8 "C3'" "C4'" "O4'" "C1'" -30.000 20.000 1
LLT var_9 "C3'" "C4'" "C5'" "O5'" 178.178 20.000 3
LLT var_10 "C4'" "C5'" "O5'" "HO5'" -179.965 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
LLT chir_01 "C1'" N1 "O4'" "C2'" negativ
LLT chir_02 "C4'" "O4'" "C5'" "C3'" negativ
LLT chir_03 "C3'" "C4'" "O3'" "C2'" positiv
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
LLT plan-1 C4 0.020
LLT plan-1 O4 0.020
LLT plan-1 C5 0.020
LLT plan-1 N3 0.020
LLT plan-1 C6 0.020
LLT plan-1 C2 0.020
LLT plan-1 N1 0.020
LLT plan-1 C7 0.020
LLT plan-1 H6 0.020
LLT plan-1 HN3 0.020
LLT plan-1 O2 0.020
LLT plan-1 "C1'" 0.020
# ------------------------------------------------------
|
