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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
NBS NBS '. ' non-polymer 52 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NBS
#
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
NBS O2P O OP -0.500 0.000 0.000 0.000
NBS PA P P 0.000 -1.298 0.274 -0.663
NBS O1P O OP -0.500 -1.816 -0.976 -1.271
NBS O3P O O2 0.000 -1.091 1.382 -1.811
NBS PB P P 0.000 -0.030 0.776 -2.858
NBS O6P O OP -0.666 -0.578 -0.507 -3.445
NBS O5P O OP -0.666 1.274 0.489 -2.147
NBS O4P O OP -0.666 0.211 1.775 -3.969
NBS "O5'" O O2 0.000 -2.353 0.816 0.424
NBS "C5'" C CH2 0.000 -2.494 -0.207 1.411
NBS "H5'1" H H 0.000 -1.524 -0.402 1.873
NBS "H5'2" H H 0.000 -2.859 -1.121 0.937
NBS "C4'" C CH1 0.000 -3.489 0.248 2.481
NBS "H4'" H H 0.000 -3.127 1.160 2.976
NBS "C3'" C CH1 0.000 -3.721 -0.870 3.521
NBS "H3'" H H 0.000 -3.496 -1.853 3.085
NBS "O3'" O OH1 0.000 -2.924 -0.644 4.685
NBS "HO'3" H H 0.000 -3.104 -1.336 5.337
NBS "C2'" C CH1 0.000 -5.224 -0.761 3.863
NBS "H2'" H H 0.000 -5.748 -1.690 3.596
NBS "O2'" O OH1 0.000 -5.400 -0.469 5.251
NBS "HO'2" H H 0.000 -5.027 -1.186 5.781
NBS "C1'" C CH1 0.000 -5.723 0.411 2.992
NBS "H1'" H H 0.000 -5.707 1.348 3.565
NBS "O4'" O O2 0.000 -4.790 0.478 1.893
NBS N9 N NR5 0.000 -7.076 0.140 2.499
NBS C8 C CR15 0.000 -7.398 -0.492 1.335
NBS H8 H H 0.000 -6.683 -0.877 0.619
NBS N7 N NRD5 0.000 -8.692 -0.564 1.212
NBS C5 C CR56 0.000 -9.280 0.015 2.285
NBS C4 C CR56 0.000 -8.250 0.469 3.126
NBS C6 C CR6 0.000 -10.609 0.230 2.688
NBS N1 N NRD6 0.000 -10.828 0.855 3.840
NBS C2 C CR16 0.000 -9.828 1.268 4.595
NBS H2 H H 0.000 -10.052 1.774 5.526
NBS N3 N NRD6 0.000 -8.567 1.089 4.259
NBS N6 N NH1 0.000 -11.664 -0.200 1.904
NBS H6 H H 0.000 -11.484 -0.674 1.030
NBS CB1 C CH2 0.000 -13.043 0.033 2.340
NBS HB11 H H 0.000 -13.214 1.106 2.449
NBS HB12 H H 0.000 -13.209 -0.460 3.301
NBS CB2 C CR6 0.000 -13.996 -0.528 1.316
NBS CB7 C CR16 0.000 -14.441 0.269 0.277
NBS HB7 H H 0.000 -14.108 1.297 0.202
NBS CB6 C CR16 0.000 -15.311 -0.246 -0.665
NBS HB6 H H 0.000 -15.654 0.376 -1.482
NBS CB5 C CR16 0.000 -15.744 -1.555 -0.564
NBS HB5 H H 0.000 -16.428 -1.957 -1.301
NBS CB4 C CR16 0.000 -15.303 -2.349 0.477
NBS HB4 H H 0.000 -15.642 -3.374 0.557
NBS CB3 C CR16 0.000 -14.429 -1.835 1.417
NBS HB3 H H 0.000 -14.084 -2.458 2.234
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
NBS O2P n/a PA START
NBS PA O2P "O5'" .
NBS O1P PA . .
NBS O3P PA PB .
NBS PB O3P O4P .
NBS O6P PB . .
NBS O5P PB . .
NBS O4P PB . .
NBS "O5'" PA "C5'" .
NBS "C5'" "O5'" "C4'" .
NBS "H5'1" "C5'" . .
NBS "H5'2" "C5'" . .
NBS "C4'" "C5'" "C3'" .
NBS "H4'" "C4'" . .
NBS "C3'" "C4'" "C2'" .
NBS "H3'" "C3'" . .
NBS "O3'" "C3'" "HO'3" .
NBS "HO'3" "O3'" . .
NBS "C2'" "C3'" "C1'" .
NBS "H2'" "C2'" . .
NBS "O2'" "C2'" "HO'2" .
NBS "HO'2" "O2'" . .
NBS "C1'" "C2'" N9 .
NBS "H1'" "C1'" . .
NBS "O4'" "C1'" . .
NBS N9 "C1'" C8 .
NBS C8 N9 N7 .
NBS H8 C8 . .
NBS N7 C8 C5 .
NBS C5 N7 C6 .
NBS C4 C5 . .
NBS C6 C5 N6 .
NBS N1 C6 C2 .
NBS C2 N1 N3 .
NBS H2 C2 . .
NBS N3 C2 . .
NBS N6 C6 CB1 .
NBS H6 N6 . .
NBS CB1 N6 CB2 .
NBS HB11 CB1 . .
NBS HB12 CB1 . .
NBS CB2 CB1 CB7 .
NBS CB7 CB2 CB6 .
NBS HB7 CB7 . .
NBS CB6 CB7 CB5 .
NBS HB6 CB6 . .
NBS CB5 CB6 CB4 .
NBS HB5 CB5 . .
NBS CB4 CB5 CB3 .
NBS HB4 CB4 . .
NBS CB3 CB4 HB3 .
NBS HB3 CB3 . END
NBS "C4'" "O4'" . ADD
NBS N9 C4 . ADD
NBS C4 N3 . ADD
NBS CB2 CB3 . 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
NBS O4P PB deloc 1.510 0.020
NBS O5P PB deloc 1.510 0.020
NBS O6P PB deloc 1.510 0.020
NBS PB O3P single 1.610 0.020
NBS O1P PA deloc 1.510 0.020
NBS PA O2P deloc 1.510 0.020
NBS O3P PA single 1.610 0.020
NBS "O5'" PA single 1.610 0.020
NBS "C5'" "O5'" single 1.426 0.020
NBS "C4'" "C5'" single 1.524 0.020
NBS "H5'1" "C5'" single 1.092 0.020
NBS "H5'2" "C5'" single 1.092 0.020
NBS "C4'" "O4'" single 1.426 0.020
NBS "C3'" "C4'" single 1.524 0.020
NBS "H4'" "C4'" single 1.099 0.020
NBS "O4'" "C1'" single 1.426 0.020
NBS N9 "C1'" single 1.485 0.020
NBS "C1'" "C2'" single 1.524 0.020
NBS "H1'" "C1'" single 1.099 0.020
NBS N9 C4 single 1.337 0.020
NBS C8 N9 single 1.337 0.020
NBS C4 N3 double 1.355 0.020
NBS C4 C5 single 1.490 0.020
NBS N3 C2 single 1.337 0.020
NBS C2 N1 double 1.337 0.020
NBS H2 C2 single 1.083 0.020
NBS N1 C6 single 1.350 0.020
NBS N6 C6 single 1.350 0.020
NBS C6 C5 double 1.490 0.020
NBS CB1 N6 single 1.450 0.020
NBS H6 N6 single 1.010 0.020
NBS CB2 CB1 single 1.511 0.020
NBS HB11 CB1 single 1.092 0.020
NBS HB12 CB1 single 1.092 0.020
NBS CB2 CB3 double 1.390 0.020
NBS CB7 CB2 single 1.390 0.020
NBS CB3 CB4 single 1.390 0.020
NBS HB3 CB3 single 1.083 0.020
NBS CB4 CB5 double 1.390 0.020
NBS HB4 CB4 single 1.083 0.020
NBS CB5 CB6 single 1.390 0.020
NBS HB5 CB5 single 1.083 0.020
NBS CB6 CB7 double 1.390 0.020
NBS HB6 CB6 single 1.083 0.020
NBS HB7 CB7 single 1.083 0.020
NBS C5 N7 single 1.350 0.020
NBS N7 C8 double 1.350 0.020
NBS H8 C8 single 1.083 0.020
NBS "O2'" "C2'" single 1.432 0.020
NBS "C2'" "C3'" single 1.524 0.020
NBS "H2'" "C2'" single 1.099 0.020
NBS "HO'2" "O2'" single 0.967 0.020
NBS "O3'" "C3'" single 1.432 0.020
NBS "H3'" "C3'" single 1.099 0.020
NBS "HO'3" "O3'" 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
NBS O2P PA O1P 119.900 3.000
NBS O2P PA O3P 108.200 3.000
NBS O2P PA "O5'" 108.200 3.000
NBS O1P PA O3P 108.200 3.000
NBS O1P PA "O5'" 108.200 3.000
NBS O3P PA "O5'" 102.600 3.000
NBS PA O3P PB 120.500 3.000
NBS O3P PB O6P 108.200 3.000
NBS O3P PB O5P 108.200 3.000
NBS O3P PB O4P 108.200 3.000
NBS O6P PB O5P 119.900 3.000
NBS O6P PB O4P 119.900 3.000
NBS O5P PB O4P 119.900 3.000
NBS PA "O5'" "C5'" 120.500 3.000
NBS "O5'" "C5'" "H5'1" 109.470 3.000
NBS "O5'" "C5'" "H5'2" 109.470 3.000
NBS "O5'" "C5'" "C4'" 109.470 3.000
NBS "H5'1" "C5'" "H5'2" 107.900 3.000
NBS "H5'1" "C5'" "C4'" 109.470 3.000
NBS "H5'2" "C5'" "C4'" 109.470 3.000
NBS "C5'" "C4'" "H4'" 108.340 3.000
NBS "C5'" "C4'" "C3'" 111.000 3.000
NBS "C5'" "C4'" "O4'" 109.470 3.000
NBS "H4'" "C4'" "C3'" 108.340 3.000
NBS "H4'" "C4'" "O4'" 109.470 3.000
NBS "C3'" "C4'" "O4'" 109.470 3.000
NBS "C4'" "C3'" "H3'" 108.340 3.000
NBS "C4'" "C3'" "O3'" 109.470 3.000
NBS "C4'" "C3'" "C2'" 111.000 3.000
NBS "H3'" "C3'" "O3'" 109.470 3.000
NBS "H3'" "C3'" "C2'" 108.340 3.000
NBS "O3'" "C3'" "C2'" 109.470 3.000
NBS "C3'" "O3'" "HO'3" 109.470 3.000
NBS "C3'" "C2'" "H2'" 108.340 3.000
NBS "C3'" "C2'" "O2'" 109.470 3.000
NBS "C3'" "C2'" "C1'" 111.000 3.000
NBS "H2'" "C2'" "O2'" 109.470 3.000
NBS "H2'" "C2'" "C1'" 108.340 3.000
NBS "O2'" "C2'" "C1'" 109.470 3.000
NBS "C2'" "O2'" "HO'2" 109.470 3.000
NBS "C2'" "C1'" "H1'" 108.340 3.000
NBS "C2'" "C1'" "O4'" 109.470 3.000
NBS "C2'" "C1'" N9 109.470 3.000
NBS "H1'" "C1'" "O4'" 109.470 3.000
NBS "H1'" "C1'" N9 109.470 3.000
NBS "O4'" "C1'" N9 109.470 3.000
NBS "C1'" "O4'" "C4'" 111.800 3.000
NBS "C1'" N9 C8 126.000 3.000
NBS "C1'" N9 C4 126.000 3.000
NBS C8 N9 C4 108.000 3.000
NBS N9 C8 H8 126.000 3.000
NBS N9 C8 N7 108.000 3.000
NBS H8 C8 N7 126.000 3.000
NBS C8 N7 C5 108.000 3.000
NBS N7 C5 C4 108.000 3.000
NBS N7 C5 C6 132.000 3.000
NBS C4 C5 C6 120.000 3.000
NBS C5 C4 N9 108.000 3.000
NBS C5 C4 N3 120.000 3.000
NBS N9 C4 N3 132.000 3.000
NBS C5 C6 N1 120.000 3.000
NBS C5 C6 N6 120.000 3.000
NBS N1 C6 N6 120.000 3.000
NBS C6 N1 C2 120.000 3.000
NBS N1 C2 H2 120.000 3.000
NBS N1 C2 N3 120.000 3.000
NBS H2 C2 N3 120.000 3.000
NBS C2 N3 C4 120.000 3.000
NBS C6 N6 H6 120.000 3.000
NBS C6 N6 CB1 120.000 3.000
NBS H6 N6 CB1 118.500 3.000
NBS N6 CB1 HB11 109.470 3.000
NBS N6 CB1 HB12 109.470 3.000
NBS N6 CB1 CB2 109.500 3.000
NBS HB11 CB1 HB12 107.900 3.000
NBS HB11 CB1 CB2 109.470 3.000
NBS HB12 CB1 CB2 109.470 3.000
NBS CB1 CB2 CB7 120.000 3.000
NBS CB1 CB2 CB3 120.000 3.000
NBS CB7 CB2 CB3 120.000 3.000
NBS CB2 CB7 HB7 120.000 3.000
NBS CB2 CB7 CB6 120.000 3.000
NBS HB7 CB7 CB6 120.000 3.000
NBS CB7 CB6 HB6 120.000 3.000
NBS CB7 CB6 CB5 120.000 3.000
NBS HB6 CB6 CB5 120.000 3.000
NBS CB6 CB5 HB5 120.000 3.000
NBS CB6 CB5 CB4 120.000 3.000
NBS HB5 CB5 CB4 120.000 3.000
NBS CB5 CB4 HB4 120.000 3.000
NBS CB5 CB4 CB3 120.000 3.000
NBS HB4 CB4 CB3 120.000 3.000
NBS CB4 CB3 HB3 120.000 3.000
NBS CB4 CB3 CB2 120.000 3.000
NBS HB3 CB3 CB2 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
NBS var_1 O2P PA O3P PB 59.949 20.000 1
NBS var_2 PA O3P PB O4P 180.000 20.000 1
NBS var_3 O2P PA "O5'" "C5'" -59.973 20.000 1
NBS var_4 PA "O5'" "C5'" "C4'" 179.976 20.000 1
NBS var_5 "O5'" "C5'" "C4'" "C3'" 176.876 20.000 3
NBS var_6 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
NBS var_7 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
NBS var_8 "C4'" "C3'" "O3'" "HO'3" 178.132 20.000 1
NBS var_9 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
NBS var_10 "C3'" "C2'" "O2'" "HO'2" -61.426 20.000 1
NBS var_11 "C3'" "C2'" "C1'" N9 150.000 20.000 3
NBS var_12 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
NBS var_13 "C2'" "C1'" N9 C8 -90.080 20.000 1
NBS CONST_1 "C1'" N9 C4 C5 180.000 0.000 0
NBS CONST_2 "C1'" N9 C8 N7 180.000 0.000 0
NBS CONST_3 N9 C8 N7 C5 0.000 0.000 0
NBS CONST_4 C8 N7 C5 C6 180.000 0.000 0
NBS CONST_5 N7 C5 C4 N9 0.000 0.000 0
NBS CONST_6 C5 C4 N3 C2 0.000 0.000 0
NBS CONST_7 N7 C5 C6 N6 0.000 0.000 0
NBS CONST_8 C5 C6 N1 C2 0.000 0.000 0
NBS CONST_9 C6 N1 C2 N3 0.000 0.000 0
NBS CONST_10 N1 C2 N3 C4 0.000 0.000 0
NBS var_14 C5 C6 N6 CB1 -179.975 20.000 1
NBS var_15 C6 N6 CB1 CB2 -179.969 20.000 3
NBS var_16 N6 CB1 CB2 CB7 -90.310 20.000 2
NBS CONST_11 CB1 CB2 CB3 CB4 180.000 0.000 0
NBS CONST_12 CB1 CB2 CB7 CB6 180.000 0.000 0
NBS CONST_13 CB2 CB7 CB6 CB5 0.000 0.000 0
NBS CONST_14 CB7 CB6 CB5 CB4 0.000 0.000 0
NBS CONST_15 CB6 CB5 CB4 CB3 0.000 0.000 0
NBS CONST_16 CB5 CB4 CB3 CB2 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
NBS chir_01 "C4'" "C5'" "O4'" "C3'" negativ
NBS chir_02 "C1'" "O4'" N9 "C2'" negativ
NBS chir_03 "C2'" "C1'" "O2'" "C3'" positiv
NBS chir_04 "C3'" "C4'" "C2'" "O3'" 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
NBS plan-1 N9 0.020
NBS plan-1 "C1'" 0.020
NBS plan-1 C4 0.020
NBS plan-1 C8 0.020
NBS plan-1 N7 0.020
NBS plan-1 N3 0.020
NBS plan-1 C5 0.020
NBS plan-1 C2 0.020
NBS plan-1 N1 0.020
NBS plan-1 C6 0.020
NBS plan-1 H2 0.020
NBS plan-1 N6 0.020
NBS plan-1 H8 0.020
NBS plan-1 H6 0.020
NBS plan-2 N6 0.020
NBS plan-2 C6 0.020
NBS plan-2 CB1 0.020
NBS plan-2 H6 0.020
NBS plan-3 CB2 0.020
NBS plan-3 CB1 0.020
NBS plan-3 CB3 0.020
NBS plan-3 CB7 0.020
NBS plan-3 CB4 0.020
NBS plan-3 CB5 0.020
NBS plan-3 CB6 0.020
NBS plan-3 HB3 0.020
NBS plan-3 HB4 0.020
NBS plan-3 HB5 0.020
NBS plan-3 HB6 0.020
NBS plan-3 HB7 0.020
# ------------------------------------------------------
|
