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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
M33 M33 '5'-O-[(S)-hydroxy{[(S)-hydroxy(methy' non-polymer 43 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M33
#
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
M33 O2A O OP -0.500 0.000 0.000 0.000
M33 PA P P 0.000 -0.440 -0.529 1.314
M33 O1A O OP -0.500 0.311 -1.770 1.623
M33 O3A O O2 0.000 -0.155 0.570 2.456
M33 PB P P 0.000 1.053 1.593 2.749
M33 O2B O OH1 0.000 1.223 2.594 1.499
M33 HO2B H H 0.000 0.490 3.168 1.237
M33 C3B C CH3 0.000 0.685 2.554 4.253
M33 H3B3 H H 0.000 -0.212 3.100 4.115
M33 H3B2 H H 0.000 0.573 1.897 5.076
M33 H3B1 H H 0.000 1.480 3.228 4.447
M33 O1B O O 0.000 2.308 0.831 2.945
M33 "O5'" O O2 0.000 -2.015 -0.853 1.262
M33 "C5'" C CH2 0.000 -2.601 -1.713 0.282
M33 "H5'1" H H 0.000 -2.159 -2.708 0.361
M33 "H5'2" H H 0.000 -2.412 -1.310 -0.715
M33 "C4'" C CH1 0.000 -4.110 -1.803 0.519
M33 "H4'" H H 0.000 -4.318 -2.083 1.561
M33 "C3'" C CH1 0.000 -4.747 -2.823 -0.450
M33 "H3'" H H 0.000 -4.124 -2.943 -1.347
M33 "O3'" O OH1 0.000 -4.935 -4.081 0.201
M33 "HO3'" H H 0.000 -5.333 -4.708 -0.418
M33 "C2'" C CH1 0.000 -6.109 -2.195 -0.817
M33 "H2'" H H 0.000 -6.166 -2.001 -1.897
M33 "O2'" O OH1 0.000 -7.181 -3.045 -0.403
M33 "HO2'" H H 0.000 -7.114 -3.893 -0.863
M33 "C1'" C CH1 0.000 -6.135 -0.868 -0.025
M33 "H1'" H H 0.000 -6.656 -1.003 0.932
M33 "O4'" O O2 0.000 -4.745 -0.545 0.199
M33 N9 N NR5 0.000 -6.781 0.185 -0.815
M33 C4 C CR56 0.000 -8.123 0.464 -0.851
M33 C5 C CR56 0.000 -8.270 1.545 -1.736
M33 N7 N NRD5 0.000 -7.034 1.858 -2.192
M33 C8 C CR15 0.000 -6.158 1.061 -1.654
M33 H8 H H 0.000 -5.093 1.090 -1.843
M33 N3 N NRD6 0.000 -9.201 -0.034 -0.254
M33 C2 C CR16 0.000 -10.394 0.469 -0.495
M33 H2 H H 0.000 -11.253 0.036 0.004
M33 N1 N NRD6 0.000 -10.583 1.481 -1.322
M33 C6 C CR6 0.000 -9.564 2.048 -1.961
M33 N6 N NH2 0.000 -9.771 3.108 -2.826
M33 HN62 H H 0.000 -10.707 3.468 -2.985
M33 HN61 H H 0.000 -8.989 3.537 -3.311
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
M33 O2A n/a PA START
M33 PA O2A "O5'" .
M33 O1A PA . .
M33 O3A PA PB .
M33 PB O3A O1B .
M33 O2B PB HO2B .
M33 HO2B O2B . .
M33 C3B PB H3B1 .
M33 H3B3 C3B . .
M33 H3B2 C3B . .
M33 H3B1 C3B . .
M33 O1B PB . .
M33 "O5'" PA "C5'" .
M33 "C5'" "O5'" "C4'" .
M33 "H5'1" "C5'" . .
M33 "H5'2" "C5'" . .
M33 "C4'" "C5'" "C3'" .
M33 "H4'" "C4'" . .
M33 "C3'" "C4'" "C2'" .
M33 "H3'" "C3'" . .
M33 "O3'" "C3'" "HO3'" .
M33 "HO3'" "O3'" . .
M33 "C2'" "C3'" "C1'" .
M33 "H2'" "C2'" . .
M33 "O2'" "C2'" "HO2'" .
M33 "HO2'" "O2'" . .
M33 "C1'" "C2'" N9 .
M33 "H1'" "C1'" . .
M33 "O4'" "C1'" . .
M33 N9 "C1'" C4 .
M33 C4 N9 N3 .
M33 C5 C4 N7 .
M33 N7 C5 C8 .
M33 C8 N7 H8 .
M33 H8 C8 . .
M33 N3 C4 C2 .
M33 C2 N3 N1 .
M33 H2 C2 . .
M33 N1 C2 C6 .
M33 C6 N1 N6 .
M33 N6 C6 HN61 .
M33 HN62 N6 . .
M33 HN61 N6 . END
M33 "C4'" "O4'" . ADD
M33 N9 C8 . ADD
M33 C5 C6 . 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
M33 N6 C6 single 1.355 0.020
M33 PA O2A deloc 1.510 0.020
M33 C5 C6 double 1.490 0.020
M33 C6 N1 single 1.350 0.020
M33 N7 C5 single 1.350 0.020
M33 C8 N7 double 1.350 0.020
M33 O1A PA deloc 1.510 0.020
M33 "C5'" "O5'" single 1.426 0.020
M33 "C4'" "C5'" single 1.524 0.020
M33 C5 C4 single 1.490 0.020
M33 N1 C2 double 1.337 0.020
M33 "C4'" "O4'" single 1.426 0.020
M33 "O4'" "C1'" single 1.426 0.020
M33 N9 C8 single 1.337 0.020
M33 "O5'" PA single 1.610 0.020
M33 O3A PA single 1.610 0.020
M33 C2 N3 single 1.337 0.020
M33 C4 N9 single 1.337 0.020
M33 N3 C4 double 1.355 0.020
M33 "C3'" "C4'" single 1.524 0.020
M33 N9 "C1'" single 1.485 0.020
M33 "C1'" "C2'" single 1.524 0.020
M33 O1B PB double 1.480 0.020
M33 PB O3A single 1.610 0.020
M33 "C2'" "C3'" single 1.524 0.020
M33 "O3'" "C3'" single 1.432 0.020
M33 "O2'" "C2'" single 1.432 0.020
M33 O2B PB single 1.610 0.020
M33 C3B PB single 1.812 0.020
M33 HO2B O2B single 0.967 0.020
M33 H3B1 C3B single 1.059 0.020
M33 H3B2 C3B single 1.059 0.020
M33 H3B3 C3B single 1.059 0.020
M33 "H5'1" "C5'" single 1.092 0.020
M33 "H5'2" "C5'" single 1.092 0.020
M33 "H4'" "C4'" single 1.099 0.020
M33 "H3'" "C3'" single 1.099 0.020
M33 "HO3'" "O3'" single 0.967 0.020
M33 "H2'" "C2'" single 1.099 0.020
M33 "HO2'" "O2'" single 0.967 0.020
M33 "H1'" "C1'" single 1.099 0.020
M33 H8 C8 single 1.083 0.020
M33 HN61 N6 single 1.010 0.020
M33 HN62 N6 single 1.010 0.020
M33 H2 C2 single 1.083 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
M33 O2A PA O1A 119.900 3.000
M33 O2A PA O3A 108.200 3.000
M33 O2A PA "O5'" 108.200 3.000
M33 O1A PA O3A 108.200 3.000
M33 O1A PA "O5'" 108.200 3.000
M33 O3A PA "O5'" 102.600 3.000
M33 PA O3A PB 120.500 3.000
M33 O3A PB C3B 109.500 3.000
M33 O3A PB O2B 109.500 3.000
M33 O3A PB O1B 109.500 3.000
M33 C3B PB O2B 109.500 3.000
M33 C3B PB O1B 109.500 3.000
M33 O2B PB O1B 109.500 3.000
M33 PB C3B H3B3 109.500 3.000
M33 PB C3B H3B2 109.500 3.000
M33 PB C3B H3B1 109.500 3.000
M33 H3B3 C3B H3B2 109.470 3.000
M33 H3B3 C3B H3B1 109.470 3.000
M33 H3B2 C3B H3B1 109.470 3.000
M33 PB O2B HO2B 120.000 3.000
M33 PA "O5'" "C5'" 120.500 3.000
M33 "O5'" "C5'" "H5'1" 109.470 3.000
M33 "O5'" "C5'" "H5'2" 109.470 3.000
M33 "O5'" "C5'" "C4'" 109.470 3.000
M33 "H5'1" "C5'" "H5'2" 107.900 3.000
M33 "H5'1" "C5'" "C4'" 109.470 3.000
M33 "H5'2" "C5'" "C4'" 109.470 3.000
M33 "C5'" "C4'" "H4'" 108.340 3.000
M33 "C5'" "C4'" "C3'" 111.000 3.000
M33 "C5'" "C4'" "O4'" 109.470 3.000
M33 "H4'" "C4'" "C3'" 108.340 3.000
M33 "H4'" "C4'" "O4'" 109.470 3.000
M33 "C3'" "C4'" "O4'" 109.470 3.000
M33 "C4'" "C3'" "H3'" 108.340 3.000
M33 "C4'" "C3'" "O3'" 109.470 3.000
M33 "C4'" "C3'" "C2'" 111.000 3.000
M33 "H3'" "C3'" "O3'" 109.470 3.000
M33 "H3'" "C3'" "C2'" 108.340 3.000
M33 "O3'" "C3'" "C2'" 109.470 3.000
M33 "C3'" "O3'" "HO3'" 109.470 3.000
M33 "C3'" "C2'" "H2'" 108.340 3.000
M33 "C3'" "C2'" "O2'" 109.470 3.000
M33 "C3'" "C2'" "C1'" 111.000 3.000
M33 "H2'" "C2'" "O2'" 109.470 3.000
M33 "H2'" "C2'" "C1'" 108.340 3.000
M33 "O2'" "C2'" "C1'" 109.470 3.000
M33 "C2'" "O2'" "HO2'" 109.470 3.000
M33 "C2'" "C1'" "H1'" 108.340 3.000
M33 "C2'" "C1'" "O4'" 109.470 3.000
M33 "C2'" "C1'" N9 109.470 3.000
M33 "H1'" "C1'" "O4'" 109.470 3.000
M33 "H1'" "C1'" N9 109.470 3.000
M33 "O4'" "C1'" N9 109.470 3.000
M33 "C1'" "O4'" "C4'" 111.800 3.000
M33 "C1'" N9 C4 126.000 3.000
M33 "C1'" N9 C8 126.000 3.000
M33 C4 N9 C8 108.000 3.000
M33 N9 C4 C5 108.000 3.000
M33 N9 C4 N3 132.000 3.000
M33 C5 C4 N3 120.000 3.000
M33 C4 C5 N7 108.000 3.000
M33 C4 C5 C6 120.000 3.000
M33 N7 C5 C6 132.000 3.000
M33 C5 N7 C8 108.000 3.000
M33 N7 C8 H8 126.000 3.000
M33 N7 C8 N9 108.000 3.000
M33 H8 C8 N9 126.000 3.000
M33 C4 N3 C2 120.000 3.000
M33 N3 C2 H2 120.000 3.000
M33 N3 C2 N1 120.000 3.000
M33 H2 C2 N1 120.000 3.000
M33 C2 N1 C6 120.000 3.000
M33 N1 C6 N6 120.000 3.000
M33 N1 C6 C5 120.000 3.000
M33 N6 C6 C5 120.000 3.000
M33 C6 N6 HN62 120.000 3.000
M33 C6 N6 HN61 120.000 3.000
M33 HN62 N6 HN61 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
M33 var_1 O2A PA O3A PB -39.936 20.000 1
M33 var_2 PA O3A PB O1B -60.060 20.000 1
M33 var_3 O3A PB C3B H3B1 179.973 20.000 1
M33 var_4 O3A PB O2B HO2B 60.089 20.000 1
M33 var_5 O2A PA "O5'" "C5'" 55.046 20.000 1
M33 var_6 PA "O5'" "C5'" "C4'" 179.987 20.000 1
M33 var_7 "O5'" "C5'" "C4'" "C3'" -175.028 20.000 3
M33 var_8 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
M33 var_9 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
M33 var_10 "C4'" "C3'" "O3'" "HO3'" -179.955 20.000 1
M33 var_11 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
M33 var_12 "C3'" "C2'" "O2'" "HO2'" -61.509 20.000 1
M33 var_13 "C3'" "C2'" "C1'" N9 150.000 20.000 3
M33 var_14 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
M33 var_15 "C2'" "C1'" N9 C4 87.860 20.000 1
M33 CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
M33 CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
M33 CONST_3 N9 C4 C5 N7 0.000 0.000 0
M33 CONST_4 C4 C5 C6 N1 0.000 0.000 0
M33 CONST_5 C4 C5 N7 C8 0.000 0.000 0
M33 CONST_6 C5 N7 C8 N9 0.000 0.000 0
M33 CONST_7 N9 C4 N3 C2 180.000 0.000 0
M33 CONST_8 C4 N3 C2 N1 0.000 0.000 0
M33 CONST_9 N3 C2 N1 C6 0.000 0.000 0
M33 CONST_10 C2 N1 C6 N6 180.000 0.000 0
M33 CONST_11 N1 C6 N6 HN61 179.974 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
M33 chir_01 "C4'" "C5'" "O4'" "C3'" negativ
M33 chir_02 "C3'" "C4'" "O3'" "C2'" negativ
M33 chir_03 "C2'" "C3'" "O2'" "C1'" negativ
M33 chir_04 "C1'" "O4'" "C2'" N9 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
M33 plan-1 N9 0.020
M33 plan-1 "C1'" 0.020
M33 plan-1 C8 0.020
M33 plan-1 C4 0.020
M33 plan-1 N7 0.020
M33 plan-1 H8 0.020
M33 plan-1 C5 0.020
M33 plan-1 C6 0.020
M33 plan-1 N1 0.020
M33 plan-1 C2 0.020
M33 plan-1 N3 0.020
M33 plan-1 N6 0.020
M33 plan-1 H2 0.020
M33 plan-1 HN62 0.020
M33 plan-1 HN61 0.020
M33 plan-2 N6 0.020
M33 plan-2 C6 0.020
M33 plan-2 HN61 0.020
M33 plan-2 HN62 0.020
# ------------------------------------------------------
|
