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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
AV2 AV2 '. ' non-polymer 42 30 .
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AV2
#
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
AV2 O1B O OP -0.660 -10.871 -1.313 2.242
AV2 PB P P 0.000 -10.557 -2.561 1.453
AV2 O3B O OP -0.660 -10.097 -3.730 2.292
AV2 O2B O OP -0.660 -11.596 -2.915 0.417
AV2 O3A O O2 0.000 -9.264 -2.157 0.579
AV2 PA P P 0.000 -7.798 -2.087 1.245
AV2 O1A O OP -0.500 -7.241 -3.489 1.298
AV2 O2A O OP -0.500 -7.889 -1.268 2.510
AV2 "O5'" O O2 0.000 -6.941 -1.250 0.168
AV2 "C5'" C CH2 0.000 -5.629 -0.803 0.505
AV2 "H5'1" H H 0.000 -5.084 -1.630 0.966
AV2 "H5'2" H H 0.000 -5.711 0.020 1.218
AV2 "C4'" C CH1 0.000 -4.882 -0.329 -0.737
AV2 "H4'" H H 0.000 -4.988 -1.087 -1.526
AV2 "C3'" C CH1 0.000 -3.400 -0.120 -0.451
AV2 "H3'" H H 0.000 -3.238 -0.099 0.636
AV2 "O3'" O O2 0.000 -2.619 -1.171 -1.027
AV2 "O4'" O O2 0.000 -5.391 0.918 -1.222
AV2 "C1'" C CH1 0.000 -4.325 1.708 -1.761
AV2 "H1'" H H 0.000 -4.227 1.509 -2.837
AV2 "C2'" C CH1 0.000 -3.064 1.253 -1.041
AV2 "H2'" H H 0.000 -2.862 1.949 -0.215
AV2 "O2'" O O2 0.000 -1.928 1.237 -1.913
AV2 V V V 0.000 -1.043 -0.544 -2.076
AV2 O2V O OH1 0.000 -0.979 -1.296 -4.041
AV2 HO2V H H 0.000 -1.775 -1.279 -4.590
AV2 O1V O OH1 0.000 0.604 -0.668 -1.117
AV2 HO1V H H 0.000 1.111 -1.491 -1.132
AV2 N9 N NR5 0.000 -4.577 3.157 -1.542
AV2 C8 C CR15 0.000 -5.367 3.661 -0.572
AV2 H8 H H 0.000 -5.906 3.064 0.152
AV2 N7 N NRD5 0.000 -5.396 5.015 -0.624
AV2 C5 C CR56 0.000 -4.607 5.401 -1.639
AV2 C6 C CR6 0.000 -4.205 6.697 -2.235
AV2 N6 N NH2 0.000 -4.667 7.864 -1.721
AV2 HN61 H H 0.000 -4.382 8.743 -2.131
AV2 HN62 H H 0.000 -5.295 7.852 -0.929
AV2 N1 N NRD6 0.000 -3.360 6.667 -3.294
AV2 C2 C CR16 0.000 -2.893 5.507 -3.806
AV2 H2 H H 0.000 -2.218 5.550 -4.653
AV2 N3 N NRD6 0.000 -3.228 4.296 -3.311
AV2 C4 C CR56 0.000 -4.063 4.174 -2.245
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
AV2 O1B n/a PB START
AV2 PB O1B O3A .
AV2 O3B PB . .
AV2 O2B PB . .
AV2 O3A PB PA .
AV2 PA O3A "O5'" .
AV2 O1A PA . .
AV2 O2A PA . .
AV2 "O5'" PA "C5'" .
AV2 "C5'" "O5'" "C4'" .
AV2 "H5'1" "C5'" . .
AV2 "H5'2" "C5'" . .
AV2 "C4'" "C5'" "O4'" .
AV2 "H4'" "C4'" . .
AV2 "C3'" "C4'" "O3'" .
AV2 "H3'" "C3'" . .
AV2 "O3'" "C3'" . .
AV2 "O4'" "C4'" "C1'" .
AV2 "C1'" "O4'" N9 .
AV2 "H1'" "C1'" . .
AV2 "C2'" "C1'" "O2'" .
AV2 "H2'" "C2'" . .
AV2 "O2'" "C2'" V .
AV2 V "O2'" O1V .
AV2 O2V V HO2V .
AV2 HO2V O2V . .
AV2 O1V V HO1V .
AV2 HO1V O1V . .
AV2 N9 "C1'" C8 .
AV2 C8 N9 N7 .
AV2 H8 C8 . .
AV2 N7 C8 C5 .
AV2 C5 N7 C6 .
AV2 C6 C5 N1 .
AV2 N6 C6 HN62 .
AV2 HN61 N6 . .
AV2 HN62 N6 . .
AV2 N1 C6 C2 .
AV2 C2 N1 N3 .
AV2 H2 C2 . .
AV2 N3 C2 C4 .
AV2 C4 N3 . END
AV2 V "O3'" . ADD
AV2 "C2'" "C3'" . ADD
AV2 N9 C4 . ADD
AV2 C4 C5 . 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
AV2 O1V V metal 1.910 0.020
AV2 V "O3'" single 1.994 0.020
AV2 O2V V single 2.105 0.020
AV2 V "O2'" single 1.995 0.020
AV2 "O3'" "C3'" single 1.431 0.020
AV2 HO2V O2V single 0.967 0.020
AV2 "O2'" "C2'" single 1.432 0.020
AV2 "H2'" "C2'" single 1.099 0.020
AV2 "C2'" "C3'" single 1.532 0.020
AV2 "C2'" "C1'" single 1.522 0.020
AV2 "H3'" "C3'" single 1.099 0.020
AV2 "C3'" "C4'" single 1.524 0.020
AV2 "H4'" "C4'" single 1.099 0.020
AV2 "C4'" "C5'" single 1.525 0.020
AV2 "O4'" "C4'" single 1.432 0.020
AV2 "H5'1" "C5'" single 1.092 0.020
AV2 "H5'2" "C5'" single 1.092 0.020
AV2 "C5'" "O5'" single 1.426 0.020
AV2 "O5'" PA single 1.611 0.020
AV2 O1A PA deloc 1.510 0.020
AV2 O2A PA deloc 1.510 0.020
AV2 PA O3A single 1.612 0.020
AV2 O3A PB single 1.612 0.020
AV2 O3B PB deloc 1.511 0.020
AV2 O2B PB deloc 1.509 0.020
AV2 PB O1B deloc 1.510 0.020
AV2 "H1'" "C1'" single 1.099 0.020
AV2 "C1'" "O4'" single 1.432 0.020
AV2 N9 "C1'" single 1.487 0.020
AV2 N9 C4 deloc 1.339 0.020
AV2 C8 N9 deloc 1.349 0.020
AV2 C4 C5 single 1.473 0.020
AV2 C4 N3 aromatic 1.360 0.020
AV2 C5 N7 double 1.342 0.020
AV2 C6 C5 single 1.482 0.020
AV2 N7 C8 aromatic 1.355 0.020
AV2 H8 C8 single 1.082 0.020
AV2 N3 C2 deloc 1.350 0.020
AV2 H2 C2 single 1.084 0.020
AV2 C2 N1 deloc 1.351 0.020
AV2 N1 C6 double 1.355 0.020
AV2 N6 C6 single 1.356 0.020
AV2 HN62 N6 single 1.011 0.020
AV2 HN61 N6 single 1.010 0.020
AV2 HO1V O1V single 0.967 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
AV2 O1B PB O3B 114.382 3.000
AV2 O1B PB O2B 114.172 3.000
AV2 O1B PB O3A 104.065 3.000
AV2 O3B PB O2B 114.163 3.000
AV2 O3B PB O3A 104.525 3.000
AV2 O2B PB O3A 103.814 3.000
AV2 PB O3A PA 121.091 3.000
AV2 O3A PA O1A 108.047 3.000
AV2 O3A PA O2A 108.359 3.000
AV2 O3A PA "O5'" 103.309 3.000
AV2 O1A PA O2A 119.780 3.000
AV2 O1A PA "O5'" 108.044 3.000
AV2 O2A PA "O5'" 108.083 3.000
AV2 PA "O5'" "C5'" 119.617 3.000
AV2 "O5'" "C5'" "H5'1" 109.421 3.000
AV2 "O5'" "C5'" "H5'2" 109.583 3.000
AV2 "O5'" "C5'" "C4'" 110.828 3.000
AV2 "H5'1" "C5'" "H5'2" 107.915 3.000
AV2 "H5'1" "C5'" "C4'" 109.453 3.000
AV2 "H5'2" "C5'" "C4'" 109.588 3.000
AV2 "C5'" "C4'" "H4'" 108.407 3.000
AV2 "C5'" "C4'" "C3'" 111.482 3.000
AV2 "C5'" "C4'" "O4'" 111.872 3.000
AV2 "H4'" "C4'" "C3'" 108.621 3.000
AV2 "H4'" "C4'" "O4'" 109.547 3.000
AV2 "C3'" "C4'" "O4'" 106.854 3.000
AV2 "C4'" "C3'" "H3'" 109.253 3.000
AV2 "C4'" "C3'" "O3'" 110.772 3.000
AV2 "C4'" "C3'" "C2'" 105.308 3.000
AV2 "H3'" "C3'" "O3'" 110.030 3.000
AV2 "H3'" "C3'" "C2'" 108.768 3.000
AV2 "O3'" "C3'" "C2'" 112.564 3.000
AV2 "C3'" "O3'" V 114.346 3.000
AV2 "C4'" "O4'" "C1'" 110.082 3.000
AV2 "O4'" "C1'" "H1'" 109.955 3.000
AV2 "O4'" "C1'" "C2'" 105.891 3.000
AV2 "O4'" "C1'" N9 110.853 3.000
AV2 "H1'" "C1'" "C2'" 108.812 3.000
AV2 "H1'" "C1'" N9 110.005 3.000
AV2 "C2'" "C1'" N9 111.231 3.000
AV2 "C1'" "C2'" "H2'" 108.412 3.000
AV2 "C1'" "C2'" "O2'" 111.874 3.000
AV2 "C1'" "C2'" "C3'" 105.575 3.000
AV2 "H2'" "C2'" "O2'" 109.195 3.000
AV2 "H2'" "C2'" "C3'" 108.097 3.000
AV2 "O2'" "C2'" "C3'" 113.485 3.000
AV2 "C2'" "O2'" V 114.299 3.000
AV2 "O2'" V O2V 114.117 3.000
AV2 "O2'" V O1V 113.540 3.000
AV2 "O2'" V "O3'" 83.521 3.000
AV2 O2V V O1V 114.792 3.000
AV2 O2V V "O3'" 113.749 3.000
AV2 O1V V "O3'" 113.387 3.000
AV2 V O2V HO2V 119.909 3.000
AV2 V O1V HO1V 120.000 3.000
AV2 "C1'" N9 C8 124.704 3.000
AV2 "C1'" N9 C4 126.712 3.000
AV2 C8 N9 C4 108.581 3.000
AV2 N9 C8 H8 124.666 3.000
AV2 N9 C8 N7 110.994 3.000
AV2 H8 C8 N7 124.340 3.000
AV2 C8 N7 C5 107.682 3.000
AV2 N7 C5 C6 135.644 3.000
AV2 N7 C5 C4 106.780 3.000
AV2 C6 C5 C4 117.576 3.000
AV2 C5 C6 N6 120.506 3.000
AV2 C5 C6 N1 117.648 3.000
AV2 N6 C6 N1 121.844 3.000
AV2 C6 N6 HN61 120.216 3.000
AV2 C6 N6 HN62 119.890 3.000
AV2 HN61 N6 HN62 119.893 3.000
AV2 C6 N1 C2 122.047 3.000
AV2 N1 C2 H2 118.496 3.000
AV2 N1 C2 N3 123.038 3.000
AV2 H2 C2 N3 118.466 3.000
AV2 C2 N3 C4 121.346 3.000
AV2 N3 C4 N9 135.693 3.000
AV2 N3 C4 C5 118.343 3.000
AV2 N9 C4 C5 105.962 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
AV2 var_1 O1B PB O3A PA 76.907 20.000 3
AV2 var_2 PB O3A PA "O5'" -163.857 20.000 3
AV2 var_3 O3A PA "O5'" "C5'" 170.374 20.000 3
AV2 var_4 PA "O5'" "C5'" "C4'" 166.766 20.000 3
AV2 var_5 "O5'" "C5'" "C4'" "O4'" 72.102 20.000 3
AV2 var_6 "C5'" "C4'" "C3'" "O3'" 105.818 20.000 3
AV2 var_7 "C4'" "C3'" "O3'" V 131.710 20.000 3
AV2 var_8 "C5'" "C4'" "O4'" "C1'" 145.088 20.000 3
AV2 var_9 "C4'" "O4'" "C1'" N9 -147.107 20.000 3
AV2 var_10 "O4'" "C1'" "C2'" "O2'" 142.849 20.000 3
AV2 var_11 "C1'" "C2'" "C3'" "C4'" -5.605 20.000 3
AV2 var_12 "C1'" "C2'" "O2'" V -121.541 20.000 3
AV2 var_13 "C2'" "O2'" V O1V -104.887 20.000 3
AV2 var_14 "O2'" V "O3'" "C3'" -12.361 20.000 3
AV2 var_15 "O2'" V O2V HO2V -47.145 20.000 3
AV2 var_16 "O2'" V O1V HO1V 180.000 20.000 3
AV2 var_17 "O4'" "C1'" N9 C8 23.746 20.000 3
AV2 CONST_1 "C1'" N9 C4 N3 0.859 0.000 0
AV2 CONST_2 "C1'" N9 C8 N7 179.826 0.000 0
AV2 CONST_3 N9 C8 N7 C5 -0.336 0.000 0
AV2 CONST_4 C8 N7 C5 C6 179.755 0.000 0
AV2 CONST_5 N7 C5 C6 N1 -179.888 0.000 0
AV2 CONST_6 C5 C6 N6 HN62 -0.385 0.000 0
AV2 CONST_7 C5 C6 N1 C2 0.225 0.000 0
AV2 CONST_8 C6 N1 C2 N3 0.099 0.000 0
AV2 CONST_9 N1 C2 N3 C4 -0.408 0.000 0
AV2 CONST_10 C2 N3 C4 N9 179.704 0.000 0
AV2 CONST_11 N3 C4 C5 N7 179.708 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
AV2 chir_01 "C2'" "O2'" "C3'" "C1'" positiv
AV2 chir_02 "C3'" "O3'" "C2'" "C4'" negativ
AV2 chir_03 "C4'" "C3'" "C5'" "O4'" negativ
AV2 chir_04 "C1'" "C2'" "O4'" N9 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
AV2 plan-1 N9 0.020
AV2 plan-1 "C1'" 0.020
AV2 plan-1 C4 0.020
AV2 plan-1 C8 0.020
AV2 plan-1 N7 0.020
AV2 plan-1 C5 0.020
AV2 plan-1 N3 0.020
AV2 plan-1 C2 0.020
AV2 plan-1 N1 0.020
AV2 plan-1 C6 0.020
AV2 plan-1 H8 0.020
AV2 plan-1 H2 0.020
AV2 plan-1 N6 0.020
AV2 plan-1 HN61 0.020
AV2 plan-1 HN62 0.020
AV2 plan-2 N6 0.020
AV2 plan-2 C6 0.020
AV2 plan-2 HN62 0.020
AV2 plan-2 HN61 0.020
# ------------------------------------------------------
# ------------------------------------------------------
# ------------------------------------------------------
|
