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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
DUP DUP '. ' non-polymer 42 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DUP
#
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
DUP O3G O OP -0.666 0.000 0.000 0.000
DUP PG P P 0.000 -0.086 1.353 0.673
DUP O2G O OP -0.666 -0.082 2.440 -0.379
DUP O1G O OP -0.666 1.102 1.535 1.592
DUP O3B O O2 0.000 -1.447 1.440 1.530
DUP PB P P 0.000 -2.662 1.238 0.495
DUP O1B O O 0.000 -2.539 -0.083 -0.160
DUP O2B O OH1 0.000 -2.615 2.397 -0.620
DUP H2B H H 0.000 -2.684 3.325 -0.357
DUP N3A N NH1 0.000 -4.124 1.317 1.325
DUP H3A H H 0.000 -4.248 1.466 2.316
DUP PA P P 0.000 -5.341 1.100 0.183
DUP O1A O O 0.000 -5.177 -0.219 -0.468
DUP O2A O OH1 0.000 -5.249 2.261 -0.927
DUP H2A H H 0.000 -5.337 3.188 -0.666
DUP "O5'" O O2 0.000 -6.775 1.164 0.910
DUP "C5'" C CH2 0.000 -6.795 0.114 1.878
DUP "H5'1" H H 0.000 -5.988 0.267 2.597
DUP "H5'2" H H 0.000 -6.657 -0.845 1.376
DUP "C4'" C CH1 0.000 -8.140 0.120 2.608
DUP "H4'" H H 0.000 -8.287 1.077 3.129
DUP "C3'" C CH1 0.000 -8.222 -1.054 3.609
DUP H1 H H 0.000 -7.542 -1.863 3.310
DUP "O3'" O OH1 0.000 -7.915 -0.607 4.931
DUP "H3'" H H 0.000 -8.000 -1.346 5.548
DUP "C2'" C CH2 0.000 -9.692 -1.523 3.523
DUP "H2'2" H H 0.000 -10.212 -1.418 4.478
DUP "H2'1" H H 0.000 -9.774 -2.555 3.177
DUP "O4'" O O2 0.000 -9.221 -0.117 1.676
DUP "C1'" C CH1 0.000 -10.328 -0.577 2.482
DUP "H1'" H H 0.000 -10.814 0.272 2.983
DUP N1 N NR6 0.000 -11.295 -1.303 1.656
DUP C6 C CR16 0.000 -12.604 -0.907 1.640
DUP H6 H H 0.000 -12.924 -0.061 2.235
DUP C5 C CR16 0.000 -13.497 -1.577 0.879
DUP H5 H H 0.000 -14.537 -1.275 0.859
DUP C2 C CR6 0.000 -10.887 -2.349 0.918
DUP O2 O O 0.000 -9.718 -2.685 0.947
DUP N3 N NR16 0.000 -11.756 -3.038 0.154
DUP HN3 H H 0.000 -11.424 -3.850 -0.404
DUP C4 C CR6 0.000 -13.054 -2.679 0.110
DUP O4 O O 0.000 -13.841 -3.298 -0.584
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
DUP O3G n/a PG START
DUP PG O3G O3B .
DUP O2G PG . .
DUP O1G PG . .
DUP O3B PG PB .
DUP PB O3B N3A .
DUP O1B PB . .
DUP O2B PB H2B .
DUP H2B O2B . .
DUP N3A PB PA .
DUP H3A N3A . .
DUP PA N3A "O5'" .
DUP O1A PA . .
DUP O2A PA H2A .
DUP H2A O2A . .
DUP "O5'" PA "C5'" .
DUP "C5'" "O5'" "C4'" .
DUP "H5'1" "C5'" . .
DUP "H5'2" "C5'" . .
DUP "C4'" "C5'" "O4'" .
DUP "H4'" "C4'" . .
DUP "C3'" "C4'" "C2'" .
DUP H1 "C3'" . .
DUP "O3'" "C3'" "H3'" .
DUP "H3'" "O3'" . .
DUP "C2'" "C3'" "H2'1" .
DUP "H2'2" "C2'" . .
DUP "H2'1" "C2'" . .
DUP "O4'" "C4'" "C1'" .
DUP "C1'" "O4'" N1 .
DUP "H1'" "C1'" . .
DUP N1 "C1'" C2 .
DUP C6 N1 C5 .
DUP H6 C6 . .
DUP C5 C6 H5 .
DUP H5 C5 . .
DUP C2 N1 N3 .
DUP O2 C2 . .
DUP N3 C2 C4 .
DUP HN3 N3 . .
DUP C4 N3 O4 .
DUP O4 C4 . END
DUP C4 C5 . ADD
DUP "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
DUP O4 C4 double 1.250 0.020
DUP C4 C5 single 1.390 0.020
DUP C4 N3 single 1.337 0.020
DUP C5 C6 double 1.390 0.020
DUP H5 C5 single 1.083 0.020
DUP C6 N1 single 1.337 0.020
DUP H6 C6 single 1.083 0.020
DUP N3 C2 single 1.337 0.020
DUP HN3 N3 single 1.040 0.020
DUP O2 C2 double 1.250 0.020
DUP C2 N1 single 1.410 0.020
DUP N1 "C1'" single 1.465 0.020
DUP "C1'" "C2'" single 1.524 0.020
DUP "C1'" "O4'" single 1.426 0.020
DUP "H1'" "C1'" single 1.099 0.020
DUP "C2'" "C3'" single 1.524 0.020
DUP "H2'1" "C2'" single 1.092 0.020
DUP "H2'2" "C2'" single 1.092 0.020
DUP "O3'" "C3'" single 1.432 0.020
DUP "C3'" "C4'" single 1.524 0.020
DUP H1 "C3'" single 1.099 0.020
DUP "H3'" "O3'" single 0.967 0.020
DUP "O4'" "C4'" single 1.426 0.020
DUP "C4'" "C5'" single 1.524 0.020
DUP "H4'" "C4'" single 1.099 0.020
DUP "C5'" "O5'" single 1.426 0.020
DUP "H5'1" "C5'" single 1.092 0.020
DUP "H5'2" "C5'" single 1.092 0.020
DUP "O5'" PA single 1.610 0.020
DUP O1A PA double 1.480 0.020
DUP O2A PA single 1.610 0.020
DUP PA N3A single 1.750 0.020
DUP H2A O2A single 0.967 0.020
DUP N3A PB single 1.750 0.020
DUP H3A N3A single 1.010 0.020
DUP O1B PB double 1.480 0.020
DUP O2B PB single 1.610 0.020
DUP PB O3B single 1.610 0.020
DUP H2B O2B single 0.967 0.020
DUP O3B PG single 1.610 0.020
DUP O2G PG deloc 1.510 0.020
DUP O1G PG deloc 1.510 0.020
DUP PG O3G deloc 1.510 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
DUP O3G PG O2G 119.900 3.000
DUP O3G PG O1G 119.900 3.000
DUP O3G PG O3B 108.200 3.000
DUP O2G PG O1G 119.900 3.000
DUP O2G PG O3B 108.200 3.000
DUP O1G PG O3B 108.200 3.000
DUP PG O3B PB 120.500 3.000
DUP O3B PB O1B 109.500 3.000
DUP O3B PB O2B 109.500 3.000
DUP O3B PB N3A 109.500 3.000
DUP O1B PB O2B 109.500 3.000
DUP O1B PB N3A 109.500 3.000
DUP O2B PB N3A 109.500 3.000
DUP PB O2B H2B 120.000 3.000
DUP PB N3A H3A 120.000 3.000
DUP PB N3A PA 120.000 3.000
DUP H3A N3A PA 120.000 3.000
DUP N3A PA O1A 109.500 3.000
DUP N3A PA O2A 109.500 3.000
DUP N3A PA "O5'" 109.500 3.000
DUP O1A PA O2A 109.500 3.000
DUP O1A PA "O5'" 109.500 3.000
DUP O2A PA "O5'" 109.500 3.000
DUP PA O2A H2A 120.000 3.000
DUP PA "O5'" "C5'" 120.500 3.000
DUP "O5'" "C5'" "H5'1" 109.470 3.000
DUP "O5'" "C5'" "H5'2" 109.470 3.000
DUP "O5'" "C5'" "C4'" 109.470 3.000
DUP "H5'1" "C5'" "H5'2" 107.900 3.000
DUP "H5'1" "C5'" "C4'" 109.470 3.000
DUP "H5'2" "C5'" "C4'" 109.470 3.000
DUP "C5'" "C4'" "H4'" 108.340 3.000
DUP "C5'" "C4'" "C3'" 111.000 3.000
DUP "C5'" "C4'" "O4'" 109.470 3.000
DUP "H4'" "C4'" "C3'" 108.340 3.000
DUP "H4'" "C4'" "O4'" 109.470 3.000
DUP "C3'" "C4'" "O4'" 109.470 3.000
DUP "C4'" "C3'" H1 108.340 3.000
DUP "C4'" "C3'" "O3'" 109.470 3.000
DUP "C4'" "C3'" "C2'" 111.000 3.000
DUP H1 "C3'" "O3'" 109.470 3.000
DUP H1 "C3'" "C2'" 108.340 3.000
DUP "O3'" "C3'" "C2'" 109.470 3.000
DUP "C3'" "O3'" "H3'" 109.470 3.000
DUP "C3'" "C2'" "H2'2" 109.470 3.000
DUP "C3'" "C2'" "H2'1" 109.470 3.000
DUP "C3'" "C2'" "C1'" 111.000 3.000
DUP "H2'2" "C2'" "H2'1" 107.900 3.000
DUP "H2'2" "C2'" "C1'" 109.470 3.000
DUP "H2'1" "C2'" "C1'" 109.470 3.000
DUP "C4'" "O4'" "C1'" 111.800 3.000
DUP "O4'" "C1'" "H1'" 109.470 3.000
DUP "O4'" "C1'" N1 109.470 3.000
DUP "O4'" "C1'" "C2'" 109.470 3.000
DUP "H1'" "C1'" N1 109.470 3.000
DUP "H1'" "C1'" "C2'" 108.340 3.000
DUP N1 "C1'" "C2'" 109.470 3.000
DUP "C1'" N1 C6 120.000 3.000
DUP "C1'" N1 C2 120.000 3.000
DUP C6 N1 C2 120.000 3.000
DUP N1 C6 H6 120.000 3.000
DUP N1 C6 C5 120.000 3.000
DUP H6 C6 C5 120.000 3.000
DUP C6 C5 H5 120.000 3.000
DUP C6 C5 C4 120.000 3.000
DUP H5 C5 C4 120.000 3.000
DUP N1 C2 O2 120.000 3.000
DUP N1 C2 N3 120.000 3.000
DUP O2 C2 N3 120.000 3.000
DUP C2 N3 HN3 120.000 3.000
DUP C2 N3 C4 120.000 3.000
DUP HN3 N3 C4 120.000 3.000
DUP N3 C4 O4 120.000 3.000
DUP N3 C4 C5 120.000 3.000
DUP O4 C4 C5 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
DUP var_1 O3G PG O3B PB -59.962 20.000 1
DUP var_2 PG O3B PB N3A 179.974 20.000 1
DUP var_3 O3B PB O2B H2B -59.959 20.000 1
DUP var_4 O3B PB N3A PA 179.938 20.000 1
DUP var_5 PB N3A PA "O5'" -179.979 20.000 1
DUP var_6 N3A PA O2A H2A -60.047 20.000 1
DUP var_7 N3A PA "O5'" "C5'" -60.038 20.000 1
DUP var_8 PA "O5'" "C5'" "C4'" -179.983 20.000 1
DUP var_9 "O5'" "C5'" "C4'" "O4'" 61.515 20.000 3
DUP var_10 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
DUP var_11 "C4'" "C3'" "O3'" "H3'" 178.104 20.000 1
DUP var_12 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
DUP var_13 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
DUP var_14 "C4'" "O4'" "C1'" N1 -150.000 20.000 1
DUP var_15 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
DUP var_16 "O4'" "C1'" N1 C2 55.221 20.000 1
DUP CONST_1 "C1'" N1 C6 C5 180.000 0.000 0
DUP CONST_2 N1 C6 C5 C4 0.000 0.000 0
DUP CONST_3 "C1'" N1 C2 N3 180.000 0.000 0
DUP CONST_4 N1 C2 N3 C4 0.000 0.000 0
DUP CONST_5 C2 N3 C4 O4 180.000 0.000 0
DUP CONST_6 N3 C4 C5 C6 0.000 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
DUP chir_01 "C1'" N1 "C2'" "O4'" negativ
DUP chir_02 "C3'" "C2'" "O3'" "C4'" positiv
DUP chir_03 "C4'" "C3'" "O4'" "C5'" 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
DUP plan-1 C4 0.020
DUP plan-1 O4 0.020
DUP plan-1 C5 0.020
DUP plan-1 N3 0.020
DUP plan-1 C6 0.020
DUP plan-1 C2 0.020
DUP plan-1 N1 0.020
DUP plan-1 H5 0.020
DUP plan-1 H6 0.020
DUP plan-1 HN3 0.020
DUP plan-1 O2 0.020
DUP plan-1 "C1'" 0.020
DUP plan-2 N3A 0.020
DUP plan-2 PA 0.020
DUP plan-2 PB 0.020
DUP plan-2 H3A 0.020
# ------------------------------------------------------
|
