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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
AVU AVU '"[(2R,3S,4R,5R)-5-(6-amino-9H-purin-' non-polymer 55 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AVU
#
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
AVU F2R F F 0.000 0.000 0.000 0.000
AVU C2R C CH1 0.000 -1.319 -0.462 -0.033
AVU H2R H H 0.000 -1.343 -1.561 -0.004
AVU C3R C CH1 0.000 -2.129 0.128 1.147
AVU H3R H H 0.000 -1.656 1.044 1.528
AVU O3R O OH1 0.000 -2.288 -0.835 2.190
AVU HO3R H H 0.000 -1.419 -1.087 2.531
AVU C4R C CH1 0.000 -3.491 0.448 0.477
AVU H4R H H 0.000 -4.113 -0.456 0.414
AVU O4R O O2 0.000 -3.119 0.903 -0.842
AVU C1R C CH2 0.000 -2.043 0.061 -1.288
AVU H1RA H H 0.000 -1.343 0.629 -1.903
AVU H1R H H 0.000 -2.431 -0.783 -1.864
AVU C5R C CH2 0.000 -4.221 1.552 1.243
AVU H5R H H 0.000 -3.651 2.481 1.173
AVU H5RA H H 0.000 -4.319 1.264 2.291
AVU O5R O O2 0.000 -5.519 1.746 0.677
AVU PB P P 0.000 -6.566 2.835 1.235
AVU O1B O OP -0.500 -6.788 2.610 2.684
AVU O2B O OP -0.500 -6.021 4.198 1.024
AVU O3A O O2 0.000 -7.963 2.688 0.450
AVU PA P P 0.000 -9.457 3.227 0.713
AVU O1A O OP -0.500 -9.768 3.133 2.160
AVU O2A O OP -0.500 -9.556 4.642 0.278
AVU "O5'" O O2 0.000 -10.506 2.335 -0.122
AVU "C5'" C CH2 0.000 -11.921 2.497 -0.018
AVU "H5'" H H 0.000 -12.193 3.514 -0.310
AVU "H5'A" H H 0.000 -12.232 2.322 1.014
AVU "C4'" C CH1 0.000 -12.618 1.495 -0.940
AVU "H4'" H H 0.000 -12.219 1.573 -1.961
AVU "C3'" C CH1 0.000 -14.145 1.735 -0.939
AVU "H3'" H H 0.000 -14.455 2.238 -0.012
AVU "O3'" O OH1 0.000 -14.531 2.504 -2.079
AVU "HO3'" H H 0.000 -15.494 2.592 -2.096
AVU "C2'" C CH1 0.000 -14.748 0.315 -1.013
AVU "H2'" H H 0.000 -15.359 0.109 -0.123
AVU "O2'" O OH1 0.000 -15.526 0.163 -2.203
AVU "HO2'" H H 0.000 -16.293 0.751 -2.163
AVU "O4'" O O2 0.000 -12.456 0.151 -0.437
AVU "C1'" C CH1 0.000 -13.515 -0.616 -1.051
AVU "H1'" H H 0.000 -13.255 -0.865 -2.089
AVU N9 N NR5 0.000 -13.773 -1.836 -0.282
AVU C4 C CR56 0.000 -14.345 -2.989 -0.756
AVU N3 N NRD6 0.000 -14.818 -3.386 -1.933
AVU C2 C CR16 0.000 -15.320 -4.594 -2.081
AVU H2 H H 0.000 -15.699 -4.885 -3.053
AVU C8 C CR15 0.000 -13.488 -2.033 1.036
AVU H8 H H 0.000 -13.029 -1.301 1.689
AVU N7 N NRD5 0.000 -13.849 -3.231 1.395
AVU C5 C CR56 0.000 -14.387 -3.876 0.332
AVU C6 C CR6 0.000 -14.933 -5.155 0.124
AVU N1 N NRD6 0.000 -15.381 -5.463 -1.088
AVU N6 N NH2 0.000 -15.001 -6.072 1.158
AVU HN6A H H 0.000 -15.396 -6.995 1.005
AVU HN6 H H 0.000 -14.657 -5.832 2.083
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
AVU F2R n/a C2R START
AVU C2R F2R C3R .
AVU H2R C2R . .
AVU C3R C2R C4R .
AVU H3R C3R . .
AVU O3R C3R HO3R .
AVU HO3R O3R . .
AVU C4R C3R C5R .
AVU H4R C4R . .
AVU O4R C4R C1R .
AVU C1R O4R H1R .
AVU H1RA C1R . .
AVU H1R C1R . .
AVU C5R C4R O5R .
AVU H5R C5R . .
AVU H5RA C5R . .
AVU O5R C5R PB .
AVU PB O5R O3A .
AVU O1B PB . .
AVU O2B PB . .
AVU O3A PB PA .
AVU PA O3A "O5'" .
AVU O1A PA . .
AVU O2A PA . .
AVU "O5'" PA "C5'" .
AVU "C5'" "O5'" "C4'" .
AVU "H5'" "C5'" . .
AVU "H5'A" "C5'" . .
AVU "C4'" "C5'" "O4'" .
AVU "H4'" "C4'" . .
AVU "C3'" "C4'" "C2'" .
AVU "H3'" "C3'" . .
AVU "O3'" "C3'" "HO3'" .
AVU "HO3'" "O3'" . .
AVU "C2'" "C3'" "O2'" .
AVU "H2'" "C2'" . .
AVU "O2'" "C2'" "HO2'" .
AVU "HO2'" "O2'" . .
AVU "O4'" "C4'" "C1'" .
AVU "C1'" "O4'" N9 .
AVU "H1'" "C1'" . .
AVU N9 "C1'" C8 .
AVU C4 N9 N3 .
AVU N3 C4 C2 .
AVU C2 N3 H2 .
AVU H2 C2 . .
AVU C8 N9 N7 .
AVU H8 C8 . .
AVU N7 C8 C5 .
AVU C5 N7 C6 .
AVU C6 C5 N6 .
AVU N1 C6 . .
AVU N6 C6 HN6 .
AVU HN6A N6 . .
AVU HN6 N6 . END
AVU N1 C2 . ADD
AVU C4 C5 . ADD
AVU "C1'" "C2'" . ADD
AVU C1R C2R . 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
AVU N1 C6 double 1.350 0.020
AVU N1 C2 single 1.337 0.020
AVU C2 N3 double 1.337 0.020
AVU H2 C2 single 1.083 0.020
AVU N3 C4 single 1.355 0.020
AVU C4 N9 single 1.337 0.020
AVU C4 C5 double 1.490 0.020
AVU C5 N7 single 1.350 0.020
AVU C6 C5 single 1.490 0.020
AVU N6 C6 single 1.355 0.020
AVU HN6 N6 single 1.010 0.020
AVU HN6A N6 single 1.010 0.020
AVU N7 C8 double 1.350 0.020
AVU C8 N9 single 1.337 0.020
AVU H8 C8 single 1.083 0.020
AVU N9 "C1'" single 1.485 0.020
AVU PA O3A single 1.610 0.020
AVU O1A PA deloc 1.510 0.020
AVU "O5'" PA single 1.610 0.020
AVU O2A PA deloc 1.510 0.020
AVU PB O5R single 1.610 0.020
AVU O3A PB single 1.610 0.020
AVU O1B PB deloc 1.510 0.020
AVU O2B PB deloc 1.510 0.020
AVU "C1'" "C2'" single 1.524 0.020
AVU "C1'" "O4'" single 1.426 0.020
AVU "H1'" "C1'" single 1.099 0.020
AVU C1R C2R single 1.524 0.020
AVU C1R O4R single 1.426 0.020
AVU H1R C1R single 1.092 0.020
AVU H1RA C1R single 1.092 0.020
AVU "O2'" "C2'" single 1.432 0.020
AVU "C2'" "C3'" single 1.524 0.020
AVU "H2'" "C2'" single 1.099 0.020
AVU "HO2'" "O2'" single 0.967 0.020
AVU C2R F2R single 1.370 0.020
AVU C3R C2R single 1.524 0.020
AVU H2R C2R single 1.099 0.020
AVU "O3'" "C3'" single 1.432 0.020
AVU "C3'" "C4'" single 1.524 0.020
AVU "H3'" "C3'" single 1.099 0.020
AVU "HO3'" "O3'" single 0.967 0.020
AVU O3R C3R single 1.432 0.020
AVU C4R C3R single 1.524 0.020
AVU H3R C3R single 1.099 0.020
AVU HO3R O3R single 0.967 0.020
AVU "O4'" "C4'" single 1.426 0.020
AVU "C4'" "C5'" single 1.524 0.020
AVU "H4'" "C4'" single 1.099 0.020
AVU O4R C4R single 1.426 0.020
AVU C5R C4R single 1.524 0.020
AVU H4R C4R single 1.099 0.020
AVU "C5'" "O5'" single 1.426 0.020
AVU "H5'" "C5'" single 1.092 0.020
AVU "H5'A" "C5'" single 1.092 0.020
AVU O5R C5R single 1.426 0.020
AVU H5R C5R single 1.092 0.020
AVU H5RA C5R 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
AVU F2R C2R H2R 109.500 3.000
AVU F2R C2R C3R 109.500 3.000
AVU F2R C2R C1R 109.500 3.000
AVU H2R C2R C3R 108.340 3.000
AVU H2R C2R C1R 108.340 3.000
AVU C3R C2R C1R 111.000 3.000
AVU C2R C3R H3R 108.340 3.000
AVU C2R C3R O3R 109.470 3.000
AVU C2R C3R C4R 111.000 3.000
AVU H3R C3R O3R 109.470 3.000
AVU H3R C3R C4R 108.340 3.000
AVU O3R C3R C4R 109.470 3.000
AVU C3R O3R HO3R 109.470 3.000
AVU C3R C4R H4R 108.340 3.000
AVU C3R C4R O4R 109.470 3.000
AVU C3R C4R C5R 111.000 3.000
AVU H4R C4R O4R 109.470 3.000
AVU H4R C4R C5R 108.340 3.000
AVU O4R C4R C5R 109.470 3.000
AVU C4R O4R C1R 111.800 3.000
AVU O4R C1R H1RA 109.470 3.000
AVU O4R C1R H1R 109.470 3.000
AVU O4R C1R C2R 109.470 3.000
AVU H1RA C1R H1R 107.900 3.000
AVU H1RA C1R C2R 109.470 3.000
AVU H1R C1R C2R 109.470 3.000
AVU C4R C5R H5R 109.470 3.000
AVU C4R C5R H5RA 109.470 3.000
AVU C4R C5R O5R 109.470 3.000
AVU H5R C5R H5RA 107.900 3.000
AVU H5R C5R O5R 109.470 3.000
AVU H5RA C5R O5R 109.470 3.000
AVU C5R O5R PB 120.500 3.000
AVU O5R PB O1B 108.200 3.000
AVU O5R PB O2B 108.200 3.000
AVU O5R PB O3A 102.600 3.000
AVU O1B PB O2B 119.900 3.000
AVU O1B PB O3A 108.200 3.000
AVU O2B PB O3A 108.200 3.000
AVU PB O3A PA 120.500 3.000
AVU O3A PA O1A 108.200 3.000
AVU O3A PA O2A 108.200 3.000
AVU O3A PA "O5'" 102.600 3.000
AVU O1A PA O2A 119.900 3.000
AVU O1A PA "O5'" 108.200 3.000
AVU O2A PA "O5'" 108.200 3.000
AVU PA "O5'" "C5'" 120.500 3.000
AVU "O5'" "C5'" "H5'" 109.470 3.000
AVU "O5'" "C5'" "H5'A" 109.470 3.000
AVU "O5'" "C5'" "C4'" 109.470 3.000
AVU "H5'" "C5'" "H5'A" 107.900 3.000
AVU "H5'" "C5'" "C4'" 109.470 3.000
AVU "H5'A" "C5'" "C4'" 109.470 3.000
AVU "C5'" "C4'" "H4'" 108.340 3.000
AVU "C5'" "C4'" "C3'" 111.000 3.000
AVU "C5'" "C4'" "O4'" 109.470 3.000
AVU "H4'" "C4'" "C3'" 108.340 3.000
AVU "H4'" "C4'" "O4'" 109.470 3.000
AVU "C3'" "C4'" "O4'" 109.470 3.000
AVU "C4'" "C3'" "H3'" 108.340 3.000
AVU "C4'" "C3'" "O3'" 109.470 3.000
AVU "C4'" "C3'" "C2'" 111.000 3.000
AVU "H3'" "C3'" "O3'" 109.470 3.000
AVU "H3'" "C3'" "C2'" 108.340 3.000
AVU "O3'" "C3'" "C2'" 109.470 3.000
AVU "C3'" "O3'" "HO3'" 109.470 3.000
AVU "C3'" "C2'" "H2'" 108.340 3.000
AVU "C3'" "C2'" "O2'" 109.470 3.000
AVU "C3'" "C2'" "C1'" 111.000 3.000
AVU "H2'" "C2'" "O2'" 109.470 3.000
AVU "H2'" "C2'" "C1'" 108.340 3.000
AVU "O2'" "C2'" "C1'" 109.470 3.000
AVU "C2'" "O2'" "HO2'" 109.470 3.000
AVU "C4'" "O4'" "C1'" 111.800 3.000
AVU "O4'" "C1'" "H1'" 109.470 3.000
AVU "O4'" "C1'" N9 109.470 3.000
AVU "O4'" "C1'" "C2'" 109.470 3.000
AVU "H1'" "C1'" N9 109.470 3.000
AVU "H1'" "C1'" "C2'" 108.340 3.000
AVU N9 "C1'" "C2'" 109.470 3.000
AVU "C1'" N9 C4 126.000 3.000
AVU "C1'" N9 C8 126.000 3.000
AVU C4 N9 C8 108.000 3.000
AVU N9 C4 N3 132.000 3.000
AVU N9 C4 C5 108.000 3.000
AVU N3 C4 C5 120.000 3.000
AVU C4 N3 C2 120.000 3.000
AVU N3 C2 H2 120.000 3.000
AVU N3 C2 N1 120.000 3.000
AVU H2 C2 N1 120.000 3.000
AVU N9 C8 H8 126.000 3.000
AVU N9 C8 N7 108.000 3.000
AVU H8 C8 N7 126.000 3.000
AVU C8 N7 C5 108.000 3.000
AVU N7 C5 C6 132.000 3.000
AVU N7 C5 C4 108.000 3.000
AVU C6 C5 C4 120.000 3.000
AVU C5 C6 N1 120.000 3.000
AVU C5 C6 N6 120.000 3.000
AVU N1 C6 N6 120.000 3.000
AVU C6 N1 C2 120.000 3.000
AVU C6 N6 HN6A 120.000 3.000
AVU C6 N6 HN6 120.000 3.000
AVU HN6A N6 HN6 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
AVU var_1 F2R C2R C3R C4R 150.000 20.000 3
AVU var_2 C2R C3R O3R HO3R 61.487 20.000 1
AVU var_3 C2R C3R C4R C5R -150.000 20.000 3
AVU var_4 C3R C4R O4R C1R 30.000 20.000 1
AVU var_5 C4R O4R C1R C2R -30.000 20.000 1
AVU var_6 O4R C1R C2R F2R -120.000 20.000 3
AVU var_7 C3R C4R C5R O5R -174.977 20.000 3
AVU var_8 C4R C5R O5R PB -179.961 20.000 1
AVU var_9 C5R O5R PB O3A -175.027 20.000 1
AVU var_10 O5R PB O3A PA 164.964 20.000 1
AVU var_11 PB O3A PA "O5'" -160.015 20.000 1
AVU var_12 O3A PA "O5'" "C5'" 175.011 20.000 1
AVU var_13 PA "O5'" "C5'" "C4'" -179.970 20.000 1
AVU var_14 "O5'" "C5'" "C4'" "O4'" 69.630 20.000 3
AVU var_15 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
AVU var_16 "C4'" "C3'" "O3'" "HO3'" 176.050 20.000 1
AVU var_17 "C4'" "C3'" "C2'" "O2'" -120.000 20.000 3
AVU var_18 "C3'" "C2'" "O2'" "HO2'" -65.353 20.000 1
AVU var_19 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
AVU var_20 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
AVU var_21 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
AVU var_22 "O4'" "C1'" N9 C8 23.532 20.000 1
AVU CONST_1 "C1'" N9 C4 N3 0.000 0.000 0
AVU CONST_2 N9 C4 C5 N7 0.000 0.000 0
AVU CONST_3 N9 C4 N3 C2 180.000 0.000 0
AVU CONST_4 C4 N3 C2 N1 0.000 0.000 0
AVU CONST_5 "C1'" N9 C8 N7 180.000 0.000 0
AVU CONST_6 N9 C8 N7 C5 0.000 0.000 0
AVU CONST_7 C8 N7 C5 C6 180.000 0.000 0
AVU CONST_8 N7 C5 C6 N6 0.000 0.000 0
AVU CONST_9 C5 C6 N1 C2 0.000 0.000 0
AVU CONST_10 C6 N1 C2 N3 0.000 0.000 0
AVU CONST_11 C5 C6 N6 HN6 -0.012 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
AVU chir_01 "C1'" N9 "C2'" "O4'" negativ
AVU chir_02 "C2'" "C1'" "O2'" "C3'" positiv
AVU chir_03 C2R C1R F2R C3R negativ
AVU chir_04 "C3'" "C2'" "O3'" "C4'" positiv
AVU chir_05 C3R C2R O3R C4R positiv
AVU chir_06 "C4'" "C3'" "O4'" "C5'" positiv
AVU chir_07 C4R C3R O4R C5R 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
AVU plan-1 N1 0.020
AVU plan-1 C2 0.020
AVU plan-1 C6 0.020
AVU plan-1 N3 0.020
AVU plan-1 H2 0.020
AVU plan-1 C4 0.020
AVU plan-1 C5 0.020
AVU plan-1 N9 0.020
AVU plan-1 N7 0.020
AVU plan-1 C8 0.020
AVU plan-1 N6 0.020
AVU plan-1 H8 0.020
AVU plan-1 "C1'" 0.020
AVU plan-1 HN6A 0.020
AVU plan-1 HN6 0.020
AVU plan-2 N6 0.020
AVU plan-2 C6 0.020
AVU plan-2 HN6 0.020
AVU plan-2 HN6A 0.020
# ------------------------------------------------------
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