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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
HXB HXB '. ' non-polymer 45 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HXB
#
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
HXB O11 O OP -0.500 0.000 0.000 0.000
HXB P1 P P 0.000 -1.436 -0.149 0.341
HXB O10 O OP -0.500 -1.565 -0.884 1.623
HXB O1 O O2 0.000 -2.183 -0.969 -0.826
HXB P2 P P 0.000 -2.299 -2.531 -1.197
HXB O8 O OP -0.500 -3.316 -3.171 -0.328
HXB O9 O OP -0.500 -0.986 -3.188 -0.987
HXB O3 O O2 0.000 -2.735 -2.685 -2.739
HXB P3 P P 0.000 -2.729 -3.907 -3.786
HXB O7 O OP -0.666 -2.786 -3.364 -5.197
HXB O6 O OP -0.666 -3.931 -4.792 -3.537
HXB O5 O OP -0.666 -1.462 -4.716 -3.610
HXB "O5'" O O2 0.000 -2.106 1.308 0.489
HXB "C5'" C CH2 0.000 -1.734 2.236 1.509
HXB "H5'" H H 0.000 -0.672 2.475 1.414
HXB "H5'A" H H 0.000 -1.919 1.793 2.489
HXB "C4'" C CT 0.000 -2.561 3.515 1.361
HXB C1 C CH3 0.000 -2.418 4.066 -0.060
HXB H1B H H 0.000 -2.745 3.338 -0.757
HXB H1A H H 0.000 -3.007 4.940 -0.162
HXB H1 H H 0.000 -1.402 4.301 -0.247
HXB "C3'" C CH1 0.000 -2.087 4.567 2.382
HXB "H3'" H H 0.000 -1.298 4.152 3.025
HXB "O3'" O OH1 0.000 -1.621 5.741 1.713
HXB "HO3'" H H 0.000 -1.383 6.411 2.368
HXB "C2'" C CH2 0.000 -3.353 4.885 3.215
HXB "H2'A" H H 0.000 -3.467 5.950 3.429
HXB "H2'" H H 0.000 -3.401 4.320 4.149
HXB "O4'" O O2 0.000 -3.947 3.242 1.638
HXB "C1'" C CH1 0.000 -4.490 4.421 2.269
HXB "H1'" H H 0.000 -4.709 5.195 1.520
HXB N1 N NR6 0.000 -5.694 4.089 3.034
HXB C6 C CR16 0.000 -6.840 4.812 2.841
HXB H6 H H 0.000 -6.858 5.623 2.123
HXB C5 C CR6 0.000 -7.948 4.510 3.550
HXB C5M C CH3 0.000 -9.220 5.294 3.350
HXB H5MB H H 0.000 -9.046 6.313 3.580
HXB H5MA H H 0.000 -9.534 5.208 2.342
HXB H5M H H 0.000 -9.974 4.913 3.989
HXB C4 C CR6 0.000 -7.901 3.445 4.483
HXB O4 O O 0.000 -8.888 3.154 5.133
HXB N3 N NR16 0.000 -6.753 2.758 4.643
HXB HN3 H H 0.000 -6.709 1.974 5.325
HXB C2 C CR6 0.000 -5.662 3.080 3.923
HXB O2 O O 0.000 -4.632 2.451 4.079
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
HXB O11 n/a P1 START
HXB P1 O11 "O5'" .
HXB O10 P1 . .
HXB O1 P1 P2 .
HXB P2 O1 O3 .
HXB O8 P2 . .
HXB O9 P2 . .
HXB O3 P2 P3 .
HXB P3 O3 O5 .
HXB O7 P3 . .
HXB O6 P3 . .
HXB O5 P3 . .
HXB "O5'" P1 "C5'" .
HXB "C5'" "O5'" "C4'" .
HXB "H5'" "C5'" . .
HXB "H5'A" "C5'" . .
HXB "C4'" "C5'" "O4'" .
HXB C1 "C4'" H1 .
HXB H1B C1 . .
HXB H1A C1 . .
HXB H1 C1 . .
HXB "C3'" "C4'" "C2'" .
HXB "H3'" "C3'" . .
HXB "O3'" "C3'" "HO3'" .
HXB "HO3'" "O3'" . .
HXB "C2'" "C3'" "H2'" .
HXB "H2'A" "C2'" . .
HXB "H2'" "C2'" . .
HXB "O4'" "C4'" "C1'" .
HXB "C1'" "O4'" N1 .
HXB "H1'" "C1'" . .
HXB N1 "C1'" C6 .
HXB C6 N1 C5 .
HXB H6 C6 . .
HXB C5 C6 C4 .
HXB C5M C5 H5M .
HXB H5MB C5M . .
HXB H5MA C5M . .
HXB H5M C5M . .
HXB C4 C5 N3 .
HXB O4 C4 . .
HXB N3 C4 C2 .
HXB HN3 N3 . .
HXB C2 N3 O2 .
HXB O2 C2 . END
HXB N1 C2 . ADD
HXB "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
HXB C1 "C4'" single 1.524 0.020
HXB H1 C1 single 1.059 0.020
HXB H1A C1 single 1.059 0.020
HXB H1B C1 single 1.059 0.020
HXB N1 "C1'" single 1.465 0.020
HXB C6 N1 single 1.337 0.020
HXB N1 C2 single 1.410 0.020
HXB P2 O1 single 1.610 0.020
HXB O1 P1 single 1.610 0.020
HXB O10 P1 deloc 1.510 0.020
HXB "O5'" P1 single 1.610 0.020
HXB P1 O11 deloc 1.510 0.020
HXB O2 C2 double 1.250 0.020
HXB C2 N3 single 1.337 0.020
HXB O9 P2 deloc 1.510 0.020
HXB O3 P2 single 1.610 0.020
HXB O8 P2 deloc 1.510 0.020
HXB N3 C4 single 1.337 0.020
HXB HN3 N3 single 1.040 0.020
HXB P3 O3 single 1.610 0.020
HXB O5 P3 deloc 1.510 0.020
HXB O6 P3 deloc 1.510 0.020
HXB O7 P3 deloc 1.510 0.020
HXB C4 C5 single 1.487 0.020
HXB O4 C4 double 1.250 0.020
HXB C5 C6 double 1.390 0.020
HXB C5M C5 single 1.506 0.020
HXB H6 C6 single 1.083 0.020
HXB "C1'" "O4'" single 1.426 0.020
HXB "C1'" "C2'" single 1.524 0.020
HXB "H1'" "C1'" single 1.099 0.020
HXB "C2'" "C3'" single 1.524 0.020
HXB "H2'" "C2'" single 1.092 0.020
HXB "H2'A" "C2'" single 1.092 0.020
HXB "O3'" "C3'" single 1.432 0.020
HXB "C3'" "C4'" single 1.524 0.020
HXB "H3'" "C3'" single 1.099 0.020
HXB "HO3'" "O3'" single 0.967 0.020
HXB "C4'" "C5'" single 1.524 0.020
HXB "O4'" "C4'" single 1.426 0.020
HXB "C5'" "O5'" single 1.426 0.020
HXB "H5'" "C5'" single 1.092 0.020
HXB "H5'A" "C5'" single 1.092 0.020
HXB H5M C5M single 1.059 0.020
HXB H5MA C5M single 1.059 0.020
HXB H5MB C5M 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
HXB O11 P1 O10 119.900 3.000
HXB O11 P1 O1 108.200 3.000
HXB O11 P1 "O5'" 108.200 3.000
HXB O10 P1 O1 108.200 3.000
HXB O10 P1 "O5'" 108.200 3.000
HXB O1 P1 "O5'" 102.600 3.000
HXB P1 O1 P2 120.500 3.000
HXB O1 P2 O8 108.200 3.000
HXB O1 P2 O9 108.200 3.000
HXB O1 P2 O3 102.600 3.000
HXB O8 P2 O9 119.900 3.000
HXB O8 P2 O3 108.200 3.000
HXB O9 P2 O3 108.200 3.000
HXB P2 O3 P3 120.500 3.000
HXB O3 P3 O7 108.200 3.000
HXB O3 P3 O6 108.200 3.000
HXB O3 P3 O5 108.200 3.000
HXB O7 P3 O6 119.900 3.000
HXB O7 P3 O5 119.900 3.000
HXB O6 P3 O5 119.900 3.000
HXB P1 "O5'" "C5'" 120.500 3.000
HXB "O5'" "C5'" "H5'" 109.470 3.000
HXB "O5'" "C5'" "H5'A" 109.470 3.000
HXB "O5'" "C5'" "C4'" 109.500 3.000
HXB "H5'" "C5'" "H5'A" 107.900 3.000
HXB "H5'" "C5'" "C4'" 109.470 3.000
HXB "H5'A" "C5'" "C4'" 109.470 3.000
HXB "C5'" "C4'" C1 111.000 3.000
HXB "C5'" "C4'" "C3'" 111.000 3.000
HXB "C5'" "C4'" "O4'" 109.470 3.000
HXB C1 "C4'" "C3'" 111.000 3.000
HXB C1 "C4'" "O4'" 109.470 3.000
HXB "C3'" "C4'" "O4'" 109.470 3.000
HXB "C4'" C1 H1B 109.470 3.000
HXB "C4'" C1 H1A 109.470 3.000
HXB "C4'" C1 H1 109.470 3.000
HXB H1B C1 H1A 109.470 3.000
HXB H1B C1 H1 109.470 3.000
HXB H1A C1 H1 109.470 3.000
HXB "C4'" "C3'" "H3'" 108.340 3.000
HXB "C4'" "C3'" "O3'" 109.470 3.000
HXB "C4'" "C3'" "C2'" 111.000 3.000
HXB "H3'" "C3'" "O3'" 109.470 3.000
HXB "H3'" "C3'" "C2'" 108.340 3.000
HXB "O3'" "C3'" "C2'" 109.470 3.000
HXB "C3'" "O3'" "HO3'" 109.470 3.000
HXB "C3'" "C2'" "H2'A" 109.470 3.000
HXB "C3'" "C2'" "H2'" 109.470 3.000
HXB "C3'" "C2'" "C1'" 111.000 3.000
HXB "H2'A" "C2'" "H2'" 107.900 3.000
HXB "H2'A" "C2'" "C1'" 109.470 3.000
HXB "H2'" "C2'" "C1'" 109.470 3.000
HXB "C4'" "O4'" "C1'" 111.800 3.000
HXB "O4'" "C1'" "H1'" 109.470 3.000
HXB "O4'" "C1'" N1 109.470 3.000
HXB "O4'" "C1'" "C2'" 109.470 3.000
HXB "H1'" "C1'" N1 109.470 3.000
HXB "H1'" "C1'" "C2'" 108.340 3.000
HXB N1 "C1'" "C2'" 109.470 3.000
HXB "C1'" N1 C6 120.000 3.000
HXB "C1'" N1 C2 120.000 3.000
HXB C6 N1 C2 120.000 3.000
HXB N1 C6 H6 120.000 3.000
HXB N1 C6 C5 120.000 3.000
HXB H6 C6 C5 120.000 3.000
HXB C6 C5 C5M 120.000 3.000
HXB C6 C5 C4 120.000 3.000
HXB C5M C5 C4 120.000 3.000
HXB C5 C5M H5MB 109.470 3.000
HXB C5 C5M H5MA 109.470 3.000
HXB C5 C5M H5M 109.470 3.000
HXB H5MB C5M H5MA 109.470 3.000
HXB H5MB C5M H5M 109.470 3.000
HXB H5MA C5M H5M 109.470 3.000
HXB C5 C4 O4 120.000 3.000
HXB C5 C4 N3 120.000 3.000
HXB O4 C4 N3 120.000 3.000
HXB C4 N3 HN3 120.000 3.000
HXB C4 N3 C2 120.000 3.000
HXB HN3 N3 C2 120.000 3.000
HXB N3 C2 O2 120.000 3.000
HXB N3 C2 N1 120.000 3.000
HXB O2 C2 N1 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
HXB var_1 O11 P1 O1 P2 80.012 20.000 1
HXB var_2 P1 O1 P2 O3 -159.970 20.000 1
HXB var_3 O1 P2 O3 P3 165.018 20.000 1
HXB var_4 P2 O3 P3 O5 -40.078 20.000 1
HXB var_5 O11 P1 "O5'" "C5'" -64.968 20.000 1
HXB var_6 P1 "O5'" "C5'" "C4'" 179.978 20.000 1
HXB var_7 "O5'" "C5'" "C4'" "O4'" 66.647 20.000 1
HXB var_8 "C5'" "C4'" C1 H1 -61.049 20.000 1
HXB var_9 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 1
HXB var_10 "C4'" "C3'" "O3'" "HO3'" 176.299 20.000 1
HXB var_11 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
HXB var_12 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
HXB var_13 "C4'" "O4'" "C1'" N1 -150.000 20.000 1
HXB var_14 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
HXB var_15 "O4'" "C1'" N1 C6 -128.865 20.000 1
HXB CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
HXB CONST_2 "C1'" N1 C6 C5 180.000 0.000 0
HXB CONST_3 N1 C6 C5 C4 0.000 0.000 0
HXB var_16 C6 C5 C5M H5M 179.960 20.000 1
HXB CONST_4 C6 C5 C4 N3 0.000 0.000 0
HXB CONST_5 C5 C4 N3 C2 0.000 0.000 0
HXB CONST_6 C4 N3 C2 O2 180.000 0.000 0
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
HXB chir_01 "C1'" N1 "C2'" "O4'" negativ
HXB chir_02 "C3'" "C2'" "O3'" "C4'" positiv
HXB chir_03 "C4'" C1 "C3'" "O4'" negativ
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
HXB plan-1 N1 0.020
HXB plan-1 C2 0.020
HXB plan-1 C6 0.020
HXB plan-1 "C1'" 0.020
HXB plan-1 N3 0.020
HXB plan-1 C4 0.020
HXB plan-1 C5 0.020
HXB plan-1 O2 0.020
HXB plan-1 HN3 0.020
HXB plan-1 O4 0.020
HXB plan-1 C5M 0.020
HXB plan-1 H6 0.020
# ------------------------------------------------------
|
