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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
TLB TLB '2'-O,3'-C-METHYLENE-ARABINOFURANOSYL' non-polymer 36 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TLB
#
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
TLB O4 O O 0.000 0.000 0.000 0.000
TLB C4 C CR6 0.000 -1.008 -0.088 -0.696
TLB N3 N NR16 0.000 -1.031 -0.699 -1.940
TLB HB H H 0.000 -0.132 -1.097 -2.278
TLB C2 C CR6 0.000 -2.134 -0.838 -2.790
TLB O2 O O 0.000 -2.031 -1.405 -3.880
TLB C5 C CR6 0.000 -2.314 0.468 -0.251
TLB C5M C CH3 0.000 -2.371 1.144 1.082
TLB H5M2 H H 0.000 -1.793 2.030 1.051
TLB H5M1 H H 0.000 -3.376 1.383 1.311
TLB H6 H H 0.000 -1.983 0.494 1.822
TLB C6 C CR16 0.000 -3.370 0.338 -1.061
TLB HA H H 0.000 -4.315 0.747 -0.725
TLB N1 N NR6 0.000 -3.343 -0.287 -2.305
TLB "C1'" C CH1 0.000 -4.553 -0.355 -3.067
TLB "H1'" H H 0.000 -4.324 -0.386 -4.142
TLB "O4'" O O2 0.000 -5.392 0.761 -2.774
TLB "C2'" C CH1 0.000 -5.338 -1.586 -2.666
TLB "H2'" H H 0.000 -5.117 -2.488 -3.254
TLB "O2'" O O2 0.000 -5.385 -1.790 -1.230
TLB "C9'" C CH2 0.000 -6.811 -1.562 -1.220
TLB "H9'1" H H 0.000 -7.184 -0.738 -0.607
TLB "H9'2" H H 0.000 -7.460 -2.431 -1.093
TLB "C3'" C CT 0.000 -6.800 -1.140 -2.696
TLB "O3'" O OH1 0.000 -7.685 -1.870 -3.562
TLB "H3'" H H 0.000 -7.793 -2.771 -3.228
TLB "C4'" C CH1 0.000 -6.716 0.324 -3.106
TLB H3 H H 0.000 -6.854 0.399 -4.194
TLB "C5'" C CH2 0.000 -7.742 1.202 -2.419
TLB "H5'1" H H 0.000 -7.624 2.235 -2.751
TLB "H5'2" H H 0.000 -7.605 1.151 -1.337
TLB "O5'" O O2 0.000 -9.042 0.741 -2.755
TLB P P P 0.000 -10.319 1.521 -2.139
TLB O2P O OP -0.666 -11.665 0.965 -2.547
TLB O1P O OP -0.666 -10.074 2.965 -2.515
TLB O3P O OP -0.666 -10.042 1.496 -0.652
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
TLB O4 n/a C4 START
TLB C4 O4 C5 .
TLB N3 C4 C2 .
TLB HB N3 . .
TLB C2 N3 O2 .
TLB O2 C2 . .
TLB C5 C4 C6 .
TLB C5M C5 H6 .
TLB H5M2 C5M . .
TLB H5M1 C5M . .
TLB H6 C5M . .
TLB C6 C5 N1 .
TLB HA C6 . .
TLB N1 C6 "C1'" .
TLB "C1'" N1 "C2'" .
TLB "H1'" "C1'" . .
TLB "O4'" "C1'" . .
TLB "C2'" "C1'" "O2'" .
TLB "H2'" "C2'" . .
TLB "O2'" "C2'" "C9'" .
TLB "C9'" "O2'" "C3'" .
TLB "H9'1" "C9'" . .
TLB "H9'2" "C9'" . .
TLB "C3'" "C9'" "C4'" .
TLB "O3'" "C3'" "H3'" .
TLB "H3'" "O3'" . .
TLB "C4'" "C3'" "C5'" .
TLB H3 "C4'" . .
TLB "C5'" "C4'" "O5'" .
TLB "H5'1" "C5'" . .
TLB "H5'2" "C5'" . .
TLB "O5'" "C5'" P .
TLB P "O5'" O3P .
TLB O2P P . .
TLB O1P P . .
TLB O3P P . END
TLB "C4'" "O4'" . ADD
TLB "C3'" "C2'" . ADD
TLB 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
TLB O2P P deloc 1.510 0.020
TLB O1P P deloc 1.510 0.020
TLB O3P P deloc 1.510 0.020
TLB P "O5'" single 1.610 0.020
TLB "O5'" "C5'" single 1.426 0.020
TLB "C5'" "C4'" single 1.524 0.020
TLB "H5'1" "C5'" single 1.092 0.020
TLB "H5'2" "C5'" single 1.092 0.020
TLB "C4'" "O4'" single 1.426 0.020
TLB "C4'" "C3'" single 1.524 0.020
TLB H3 "C4'" single 1.099 0.020
TLB "O4'" "C1'" single 1.426 0.020
TLB "O3'" "C3'" single 1.432 0.020
TLB "C3'" "C2'" single 1.524 0.020
TLB "C3'" "C9'" single 1.524 0.020
TLB "H3'" "O3'" single 0.967 0.020
TLB "O2'" "C2'" single 1.426 0.020
TLB "C2'" "C1'" single 1.524 0.020
TLB "H2'" "C2'" single 1.099 0.020
TLB "C9'" "O2'" single 1.426 0.020
TLB "C1'" N1 single 1.465 0.020
TLB "H1'" "C1'" single 1.099 0.020
TLB N1 C2 single 1.410 0.020
TLB N1 C6 single 1.337 0.020
TLB O2 C2 double 1.250 0.020
TLB C2 N3 single 1.337 0.020
TLB N3 C4 single 1.337 0.020
TLB HB N3 single 1.040 0.020
TLB C4 O4 double 1.250 0.020
TLB C5 C4 single 1.487 0.020
TLB C5M C5 single 1.506 0.020
TLB C6 C5 double 1.390 0.020
TLB H6 C5M single 1.059 0.020
TLB H5M1 C5M single 1.059 0.020
TLB H5M2 C5M single 1.059 0.020
TLB HA C6 single 1.083 0.020
TLB "H9'1" "C9'" single 1.092 0.020
TLB "H9'2" "C9'" 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
TLB O4 C4 N3 120.000 3.000
TLB O4 C4 C5 120.000 3.000
TLB N3 C4 C5 120.000 3.000
TLB C4 N3 HB 120.000 3.000
TLB C4 N3 C2 120.000 3.000
TLB HB N3 C2 120.000 3.000
TLB N3 C2 O2 120.000 3.000
TLB N3 C2 N1 120.000 3.000
TLB O2 C2 N1 120.000 3.000
TLB C4 C5 C5M 120.000 3.000
TLB C4 C5 C6 120.000 3.000
TLB C5M C5 C6 120.000 3.000
TLB C5 C5M H5M2 109.470 3.000
TLB C5 C5M H5M1 109.470 3.000
TLB C5 C5M H6 109.470 3.000
TLB H5M2 C5M H5M1 109.470 3.000
TLB H5M2 C5M H6 109.470 3.000
TLB H5M1 C5M H6 109.470 3.000
TLB C5 C6 HA 120.000 3.000
TLB C5 C6 N1 120.000 3.000
TLB HA C6 N1 120.000 3.000
TLB C6 N1 "C1'" 120.000 3.000
TLB C6 N1 C2 120.000 3.000
TLB "C1'" N1 C2 120.000 3.000
TLB N1 "C1'" "H1'" 109.470 3.000
TLB N1 "C1'" "O4'" 109.470 3.000
TLB N1 "C1'" "C2'" 109.470 3.000
TLB "H1'" "C1'" "O4'" 109.470 3.000
TLB "H1'" "C1'" "C2'" 108.340 3.000
TLB "O4'" "C1'" "C2'" 109.470 3.000
TLB "C1'" "O4'" "C4'" 111.800 3.000
TLB "C1'" "C2'" "H2'" 108.340 3.000
TLB "C1'" "C2'" "O2'" 109.470 3.000
TLB "C1'" "C2'" "C3'" 111.000 3.000
TLB "H2'" "C2'" "O2'" 109.470 3.000
TLB "H2'" "C2'" "C3'" 108.340 3.000
TLB "O2'" "C2'" "C3'" 109.470 3.000
TLB "C2'" "O2'" "C9'" 111.800 3.000
TLB "O2'" "C9'" "H9'1" 109.470 3.000
TLB "O2'" "C9'" "H9'2" 109.470 3.000
TLB "O2'" "C9'" "C3'" 109.500 3.000
TLB "H9'1" "C9'" "H9'2" 107.900 3.000
TLB "H9'1" "C9'" "C3'" 109.470 3.000
TLB "H9'2" "C9'" "C3'" 109.470 3.000
TLB "C9'" "C3'" "O3'" 109.470 3.000
TLB "C9'" "C3'" "C4'" 111.000 3.000
TLB "C9'" "C3'" "C2'" 111.000 3.000
TLB "O3'" "C3'" "C4'" 109.470 3.000
TLB "O3'" "C3'" "C2'" 109.470 3.000
TLB "C4'" "C3'" "C2'" 111.000 3.000
TLB "C3'" "O3'" "H3'" 109.470 3.000
TLB "C3'" "C4'" H3 108.340 3.000
TLB "C3'" "C4'" "C5'" 111.000 3.000
TLB "C3'" "C4'" "O4'" 109.470 3.000
TLB H3 "C4'" "C5'" 108.340 3.000
TLB H3 "C4'" "O4'" 109.470 3.000
TLB "C5'" "C4'" "O4'" 109.470 3.000
TLB "C4'" "C5'" "H5'1" 109.470 3.000
TLB "C4'" "C5'" "H5'2" 109.470 3.000
TLB "C4'" "C5'" "O5'" 109.470 3.000
TLB "H5'1" "C5'" "H5'2" 107.900 3.000
TLB "H5'1" "C5'" "O5'" 109.470 3.000
TLB "H5'2" "C5'" "O5'" 109.470 3.000
TLB "C5'" "O5'" P 120.500 3.000
TLB "O5'" P O2P 108.200 3.000
TLB "O5'" P O1P 108.200 3.000
TLB "O5'" P O3P 108.200 3.000
TLB O2P P O1P 119.900 3.000
TLB O2P P O3P 119.900 3.000
TLB O1P P O3P 119.900 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
TLB CONST_1 O4 C4 N3 C2 180.000 0.000 0
TLB CONST_2 C4 N3 C2 O2 180.000 0.000 0
TLB CONST_3 O4 C4 C5 C6 180.000 0.000 0
TLB var_1 C4 C5 C5M H6 -53.349 20.000 1
TLB CONST_4 C4 C5 C6 N1 0.000 0.000 0
TLB CONST_5 C5 C6 N1 "C1'" 180.000 0.000 0
TLB CONST_6 C6 N1 C2 N3 0.000 0.000 0
TLB var_2 C6 N1 "C1'" "C2'" -86.950 20.000 1
TLB var_3 N1 "C1'" "O4'" "C4'" -150.000 20.000 1
TLB var_4 N1 "C1'" "C2'" "O2'" 30.000 20.000 3
TLB var_5 "C1'" "C2'" "O2'" "C9'" 114.269 20.000 1
TLB var_6 "C2'" "O2'" "C9'" "C3'" -7.527 20.000 1
TLB var_7 "O2'" "C9'" "C3'" "C4'" -95.407 20.000 1
TLB var_8 "C9'" "C3'" "C2'" "C1'" -120.000 20.000 1
TLB var_9 "C9'" "C3'" "O3'" "H3'" -30.119 20.000 1
TLB var_10 "C9'" "C3'" "C4'" "C5'" -60.000 20.000 1
TLB var_11 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
TLB var_12 "C3'" "C4'" "C5'" "O5'" -60.433 20.000 3
TLB var_13 "C4'" "C5'" "O5'" P 179.981 20.000 1
TLB var_14 "C5'" "O5'" P O3P -54.297 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
TLB chir_01 "C4'" "C5'" "O4'" "C3'" negativ
TLB chir_02 "C3'" "C4'" "O3'" "C2'" negativ
TLB chir_03 "C2'" "C3'" "O2'" "C1'" positiv
TLB chir_04 "C1'" "O4'" "C2'" N1 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
TLB plan-1 N1 0.020
TLB plan-1 "C1'" 0.020
TLB plan-1 C2 0.020
TLB plan-1 C6 0.020
TLB plan-1 N3 0.020
TLB plan-1 C4 0.020
TLB plan-1 C5 0.020
TLB plan-1 O2 0.020
TLB plan-1 HB 0.020
TLB plan-1 O4 0.020
TLB plan-1 C5M 0.020
TLB plan-1 HA 0.020
# ------------------------------------------------------
|
