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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
HTL HTL '2-ACETYL-THIAMINE DIPHOSPHATE ' non-polymer 47 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HTL
#
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
HTL "O2'" O O 0.000 0.000 0.000 0.000
HTL "C1'" C C 0.000 -1.229 0.231 0.020
HTL "C3'" C CH3 0.000 -1.710 1.078 1.182
HTL "H3'3" H H 0.000 -0.904 1.264 1.845
HTL "H3'2" H H 0.000 -2.085 2.001 0.819
HTL "H3'1" H H 0.000 -2.480 0.567 1.702
HTL C2 C CR5 0.000 -2.185 -0.222 -0.933
HTL S1 S S2 0.000 -3.808 -0.523 -0.486
HTL C5 C CR5 0.000 -4.186 -0.981 -2.088
HTL C5A C CH2 0.000 -5.589 -1.405 -2.421
HTL H5A1 H H 0.000 -6.015 -1.873 -1.531
HTL H5A2 H H 0.000 -5.532 -2.140 -3.226
HTL C5B C CH2 0.000 -6.471 -0.239 -2.856
HTL H5B1 H H 0.000 -6.503 0.506 -2.058
HTL H5B2 H H 0.000 -7.481 -0.604 -3.052
HTL O5G O O2 0.000 -5.943 0.349 -4.033
HTL P1 P P 0.000 -6.691 1.613 -4.711
HTL O12 O OP -0.500 -6.040 2.136 -5.936
HTL O13 O OP -0.500 -8.088 1.155 -4.909
HTL O11 O O2 0.000 -6.822 2.696 -3.518
HTL P2 P P 0.000 -5.695 3.528 -2.711
HTL O23 O OP -0.666 -5.111 4.439 -3.768
HTL O22 O OP -0.666 -6.511 4.464 -1.847
HTL O21 O OP -0.666 -4.693 2.673 -1.968
HTL C4 C CR5 0.000 -3.101 -0.897 -2.900
HTL C4A C CH3 0.000 -2.964 -1.189 -4.335
HTL H4A3 H H 0.000 -3.525 -0.484 -4.885
HTL H4A2 H H 0.000 -1.944 -1.126 -4.603
HTL H4A1 H H 0.000 -3.326 -2.164 -4.524
HTL N3 N NR5 1.000 -1.990 -0.465 -2.210
HTL C35 C CH2 0.000 -0.698 -0.287 -2.836
HTL H351 H H 0.000 -0.154 0.509 -2.324
HTL H352 H H 0.000 -0.838 -0.015 -3.884
HTL "C5'" C CR6 0.000 0.087 -1.567 -2.750
HTL "C6'" C CR16 0.000 -0.458 -2.668 -2.141
HTL "H6'" H H 0.000 -1.457 -2.589 -1.730
HTL "N1'" N NRD6 0.000 0.192 -3.846 -2.030
HTL "C4'" C CR6 0.000 1.351 -1.703 -3.258
HTL "N4'" N NH2 0.000 1.954 -0.590 -3.895
HTL "H4'2" H H 0.000 2.950 -0.587 -4.121
HTL "H4'1" H H 0.000 1.406 0.236 -4.145
HTL "N3'" N NRD6 0.000 2.058 -2.849 -3.182
HTL "C2'" C CR6 0.000 1.428 -3.865 -2.564
HTL C2A C CH3 0.000 2.177 -5.150 -2.460
HTL H2A3 H H 0.000 3.072 -4.990 -1.918
HTL H2A2 H H 0.000 1.580 -5.863 -1.956
HTL H2A1 H H 0.000 2.407 -5.500 -3.431
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
HTL "O2'" n/a "C1'" START
HTL "C1'" "O2'" C2 .
HTL "C3'" "C1'" "H3'1" .
HTL "H3'3" "C3'" . .
HTL "H3'2" "C3'" . .
HTL "H3'1" "C3'" . .
HTL C2 "C1'" S1 .
HTL S1 C2 C5 .
HTL C5 S1 C4 .
HTL C5A C5 C5B .
HTL H5A1 C5A . .
HTL H5A2 C5A . .
HTL C5B C5A O5G .
HTL H5B1 C5B . .
HTL H5B2 C5B . .
HTL O5G C5B P1 .
HTL P1 O5G O11 .
HTL O12 P1 . .
HTL O13 P1 . .
HTL O11 P1 P2 .
HTL P2 O11 O21 .
HTL O23 P2 . .
HTL O22 P2 . .
HTL O21 P2 . .
HTL C4 C5 N3 .
HTL C4A C4 H4A1 .
HTL H4A3 C4A . .
HTL H4A2 C4A . .
HTL H4A1 C4A . .
HTL N3 C4 C35 .
HTL C35 N3 "C5'" .
HTL H351 C35 . .
HTL H352 C35 . .
HTL "C5'" C35 "C4'" .
HTL "C6'" "C5'" "N1'" .
HTL "H6'" "C6'" . .
HTL "N1'" "C6'" . .
HTL "C4'" "C5'" "N3'" .
HTL "N4'" "C4'" "H4'1" .
HTL "H4'2" "N4'" . .
HTL "H4'1" "N4'" . .
HTL "N3'" "C4'" "C2'" .
HTL "C2'" "N3'" C2A .
HTL C2A "C2'" H2A1 .
HTL H2A3 C2A . .
HTL H2A2 C2A . .
HTL H2A1 C2A . END
HTL "N1'" "C2'" . ADD
HTL N3 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
HTL "N1'" "C2'" double 1.350 0.020
HTL "N1'" "C6'" single 1.337 0.020
HTL C2A "C2'" single 1.506 0.020
HTL "C2'" "N3'" single 1.350 0.020
HTL H2A1 C2A single 1.059 0.020
HTL H2A2 C2A single 1.059 0.020
HTL H2A3 C2A single 1.059 0.020
HTL "N3'" "C4'" double 1.350 0.020
HTL "N4'" "C4'" single 1.355 0.020
HTL "C4'" "C5'" single 1.487 0.020
HTL "H4'1" "N4'" single 1.010 0.020
HTL "H4'2" "N4'" single 1.010 0.020
HTL "C6'" "C5'" double 1.390 0.020
HTL "C5'" C35 single 1.511 0.020
HTL "H6'" "C6'" single 1.083 0.020
HTL C35 N3 single 1.462 0.020
HTL H351 C35 single 1.092 0.020
HTL H352 C35 single 1.092 0.020
HTL N3 C2 double 1.337 0.020
HTL N3 C4 single 1.337 0.020
HTL S1 C2 single 1.745 0.020
HTL C2 "C1'" single 1.490 0.020
HTL C5 S1 single 1.745 0.020
HTL C4 C5 double 1.490 0.020
HTL C5A C5 single 1.510 0.020
HTL C4A C4 single 1.506 0.020
HTL H4A1 C4A single 1.059 0.020
HTL H4A2 C4A single 1.059 0.020
HTL H4A3 C4A single 1.059 0.020
HTL C5B C5A single 1.524 0.020
HTL H5A1 C5A single 1.092 0.020
HTL H5A2 C5A single 1.092 0.020
HTL O5G C5B single 1.426 0.020
HTL H5B1 C5B single 1.092 0.020
HTL H5B2 C5B single 1.092 0.020
HTL P1 O5G single 1.610 0.020
HTL O11 P1 single 1.610 0.020
HTL O12 P1 deloc 1.510 0.020
HTL O13 P1 deloc 1.510 0.020
HTL P2 O11 single 1.610 0.020
HTL O21 P2 deloc 1.510 0.020
HTL O22 P2 deloc 1.510 0.020
HTL O23 P2 deloc 1.510 0.020
HTL "C1'" "O2'" double 1.220 0.020
HTL "C3'" "C1'" single 1.500 0.020
HTL "H3'1" "C3'" single 1.059 0.020
HTL "H3'2" "C3'" single 1.059 0.020
HTL "H3'3" "C3'" 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
HTL "O2'" "C1'" "C3'" 123.000 3.000
HTL "O2'" "C1'" C2 120.500 3.000
HTL "C3'" "C1'" C2 116.500 3.000
HTL "C1'" "C3'" "H3'3" 109.470 3.000
HTL "C1'" "C3'" "H3'2" 109.470 3.000
HTL "C1'" "C3'" "H3'1" 109.470 3.000
HTL "H3'3" "C3'" "H3'2" 109.470 3.000
HTL "H3'3" "C3'" "H3'1" 109.470 3.000
HTL "H3'2" "C3'" "H3'1" 109.470 3.000
HTL "C1'" C2 S1 108.000 3.000
HTL "C1'" C2 N3 126.000 3.000
HTL S1 C2 N3 108.000 3.000
HTL C2 S1 C5 90.694 3.000
HTL S1 C5 C5A 108.000 3.000
HTL S1 C5 C4 108.000 3.000
HTL C5A C5 C4 126.000 3.000
HTL C5 C5A H5A1 109.470 3.000
HTL C5 C5A H5A2 109.470 3.000
HTL C5 C5A C5B 109.470 3.000
HTL H5A1 C5A H5A2 107.900 3.000
HTL H5A1 C5A C5B 109.470 3.000
HTL H5A2 C5A C5B 109.470 3.000
HTL C5A C5B H5B1 109.470 3.000
HTL C5A C5B H5B2 109.470 3.000
HTL C5A C5B O5G 109.470 3.000
HTL H5B1 C5B H5B2 107.900 3.000
HTL H5B1 C5B O5G 109.470 3.000
HTL H5B2 C5B O5G 109.470 3.000
HTL C5B O5G P1 120.500 3.000
HTL O5G P1 O12 108.200 3.000
HTL O5G P1 O13 108.200 3.000
HTL O5G P1 O11 102.600 3.000
HTL O12 P1 O13 119.900 3.000
HTL O12 P1 O11 108.200 3.000
HTL O13 P1 O11 108.200 3.000
HTL P1 O11 P2 120.500 3.000
HTL O11 P2 O23 108.200 3.000
HTL O11 P2 O22 108.200 3.000
HTL O11 P2 O21 108.200 3.000
HTL O23 P2 O22 119.900 3.000
HTL O23 P2 O21 119.900 3.000
HTL O22 P2 O21 119.900 3.000
HTL C5 C4 C4A 126.000 3.000
HTL C5 C4 N3 108.000 3.000
HTL C4A C4 N3 126.000 3.000
HTL C4 C4A H4A3 109.470 3.000
HTL C4 C4A H4A2 109.470 3.000
HTL C4 C4A H4A1 109.470 3.000
HTL H4A3 C4A H4A2 109.470 3.000
HTL H4A3 C4A H4A1 109.470 3.000
HTL H4A2 C4A H4A1 109.470 3.000
HTL C4 N3 C35 126.000 3.000
HTL C4 N3 C2 108.000 3.000
HTL C35 N3 C2 126.000 3.000
HTL N3 C35 H351 109.500 3.000
HTL N3 C35 H352 109.500 3.000
HTL N3 C35 "C5'" 109.500 3.000
HTL H351 C35 H352 107.900 3.000
HTL H351 C35 "C5'" 109.470 3.000
HTL H352 C35 "C5'" 109.470 3.000
HTL C35 "C5'" "C6'" 120.000 3.000
HTL C35 "C5'" "C4'" 120.000 3.000
HTL "C6'" "C5'" "C4'" 120.000 3.000
HTL "C5'" "C6'" "H6'" 120.000 3.000
HTL "C5'" "C6'" "N1'" 120.000 3.000
HTL "H6'" "C6'" "N1'" 120.000 3.000
HTL "C6'" "N1'" "C2'" 120.000 3.000
HTL "C5'" "C4'" "N4'" 120.000 3.000
HTL "C5'" "C4'" "N3'" 120.000 3.000
HTL "N4'" "C4'" "N3'" 120.000 3.000
HTL "C4'" "N4'" "H4'2" 120.000 3.000
HTL "C4'" "N4'" "H4'1" 120.000 3.000
HTL "H4'2" "N4'" "H4'1" 120.000 3.000
HTL "C4'" "N3'" "C2'" 120.000 3.000
HTL "N3'" "C2'" C2A 120.000 3.000
HTL "N3'" "C2'" "N1'" 120.000 3.000
HTL C2A "C2'" "N1'" 120.000 3.000
HTL "C2'" C2A H2A3 109.470 3.000
HTL "C2'" C2A H2A2 109.470 3.000
HTL "C2'" C2A H2A1 109.470 3.000
HTL H2A3 C2A H2A2 109.470 3.000
HTL H2A3 C2A H2A1 109.470 3.000
HTL H2A2 C2A H2A1 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
HTL var_1 "O2'" "C1'" "C3'" "H3'1" -125.033 20.000 1
HTL var_2 "O2'" "C1'" C2 S1 150.102 20.000 1
HTL CONST_1 "C1'" C2 S1 C5 180.000 0.000 0
HTL CONST_2 C2 S1 C5 C4 0.000 0.000 0
HTL var_3 S1 C5 C5A C5B 90.045 20.000 2
HTL var_4 C5 C5A C5B O5G 61.657 20.000 3
HTL var_5 C5A C5B O5G P1 179.990 20.000 1
HTL var_6 C5B O5G P1 O11 54.144 20.000 1
HTL var_7 O5G P1 O11 P2 66.178 20.000 1
HTL var_8 P1 O11 P2 O21 -59.972 20.000 1
HTL CONST_3 S1 C5 C4 N3 0.000 0.000 0
HTL var_9 C5 C4 C4A H4A1 -53.001 20.000 1
HTL CONST_4 C5 C4 N3 C35 180.000 0.000 0
HTL CONST_5 C4 N3 C2 "C1'" 180.000 0.000 0
HTL var_10 C4 N3 C35 "C5'" -90.011 20.000 1
HTL var_11 N3 C35 "C5'" "C4'" -179.984 20.000 2
HTL CONST_6 C35 "C5'" "C6'" "N1'" 180.000 0.000 0
HTL CONST_7 "C5'" "C6'" "N1'" "C2'" 0.000 0.000 0
HTL CONST_8 "C6'" "N1'" "C2'" "N3'" 0.000 0.000 0
HTL CONST_9 C35 "C5'" "C4'" "N3'" 180.000 0.000 0
HTL CONST_10 "C5'" "C4'" "N4'" "H4'1" -12.275 0.000 0
HTL CONST_11 "C5'" "C4'" "N3'" "C2'" 0.000 0.000 0
HTL CONST_12 "C4'" "N3'" "C2'" C2A 180.000 0.000 0
HTL var_12 "N3'" "C2'" C2A H2A1 -60.123 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
HTL plan-1 "N1'" 0.020
HTL plan-1 "C2'" 0.020
HTL plan-1 "C6'" 0.020
HTL plan-1 "N3'" 0.020
HTL plan-1 "C4'" 0.020
HTL plan-1 "C5'" 0.020
HTL plan-1 C2A 0.020
HTL plan-1 "N4'" 0.020
HTL plan-1 C35 0.020
HTL plan-1 "H6'" 0.020
HTL plan-1 "H4'2" 0.020
HTL plan-1 "H4'1" 0.020
HTL plan-2 "N4'" 0.020
HTL plan-2 "C4'" 0.020
HTL plan-2 "H4'1" 0.020
HTL plan-2 "H4'2" 0.020
HTL plan-3 N3 0.020
HTL plan-3 C35 0.020
HTL plan-3 C2 0.020
HTL plan-3 C4 0.020
HTL plan-3 S1 0.020
HTL plan-3 C5 0.020
HTL plan-3 "C1'" 0.020
HTL plan-3 C5A 0.020
HTL plan-3 C4A 0.020
HTL plan-4 "C1'" 0.020
HTL plan-4 C2 0.020
HTL plan-4 "O2'" 0.020
HTL plan-4 "C3'" 0.020
# ------------------------------------------------------
|
