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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
SSA SSA '5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSIN' non-polymer 48 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SSA
#
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
SSA O2S O OS 0.000 0.000 0.000 0.000
SSA S1 S ST 0.000 -0.984 -0.900 0.489
SSA O1S O OS 0.000 -0.727 -2.040 1.296
SSA N8 N NH1 0.000 -1.782 -1.464 -0.847
SSA HN8 H H 0.000 -1.881 -2.459 -0.992
SSA C9 C C 0.000 -2.298 -0.598 -1.739
SSA O9 O O 0.000 -2.179 0.596 -1.565
SSA CA C CH1 0.000 -3.024 -1.111 -2.957
SSA HA H H 0.000 -3.499 -2.074 -2.721
SSA CB C CH2 0.000 -2.028 -1.301 -4.102
SSA HB1 H H 0.000 -1.263 -2.020 -3.803
SSA HB2 H H 0.000 -1.556 -0.345 -4.335
SSA OG O OH1 0.000 -2.716 -1.788 -5.256
SSA HOG H H 0.000 -2.086 -1.908 -5.979
SSA N10 N NH2 0.000 -4.053 -0.144 -3.358
SSA HN12 H H 0.000 -4.245 0.667 -2.781
SSA HN11 H H 0.000 -4.577 -0.280 -4.214
SSA "O5'" O O2 0.000 -1.966 -0.048 1.280
SSA "C5'" C CH2 0.000 -2.627 -0.921 2.196
SSA "H5'1" H H 0.000 -1.889 -1.378 2.858
SSA "H5'2" H H 0.000 -3.149 -1.703 1.640
SSA "C4'" C CH1 0.000 -3.635 -0.124 3.027
SSA "H4'" H H 0.000 -3.117 0.673 3.578
SSA "C3'" C CH1 0.000 -4.358 -1.060 4.013
SSA "H3'" H H 0.000 -4.029 -2.098 3.869
SSA "O3'" O OH1 0.000 -4.131 -0.647 5.362
SSA "HO3'" H H 0.000 -4.640 -1.209 5.961
SSA "C2'" C CH1 0.000 -5.858 -0.910 3.644
SSA "H2'" H H 0.000 -6.181 -1.723 2.979
SSA "O2'" O OH1 0.000 -6.669 -0.860 4.819
SSA "HO2'" H H 0.000 -6.643 -1.718 5.264
SSA "C1'" C CH1 0.000 -5.874 0.451 2.902
SSA "H1'" H H 0.000 -5.895 1.283 3.620
SSA "O4'" O O2 0.000 -4.633 0.447 2.164
SSA N9 N NR5 0.000 -7.016 0.530 1.990
SSA C4 C CR56 0.000 -8.242 1.079 2.269
SSA C5 C CR56 0.000 -9.008 0.932 1.101
SSA N7 N NRD5 0.000 -8.228 0.303 0.188
SSA C8 C CR15 0.000 -7.058 0.067 0.709
SSA H8 H H 0.000 -6.239 -0.425 0.199
SSA N3 N NRD6 0.000 -8.784 1.679 3.323
SSA C2 C CR16 0.000 -10.024 2.120 3.283
SSA H2 H H 0.000 -10.436 2.599 4.163
SSA N1 N NRD6 0.000 -10.783 1.998 2.210
SSA C6 C CR6 0.000 -10.327 1.418 1.106
SSA N6 N NH2 0.000 -11.130 1.295 -0.014
SSA HN62 H H 0.000 -10.777 0.851 -0.856
SSA HN61 H H 0.000 -12.082 1.649 -0.007
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
SSA O2S n/a S1 START
SSA S1 O2S "O5'" .
SSA O1S S1 . .
SSA N8 S1 C9 .
SSA HN8 N8 . .
SSA C9 N8 CA .
SSA O9 C9 . .
SSA CA C9 N10 .
SSA HA CA . .
SSA CB CA OG .
SSA HB1 CB . .
SSA HB2 CB . .
SSA OG CB HOG .
SSA HOG OG . .
SSA N10 CA HN11 .
SSA HN12 N10 . .
SSA HN11 N10 . .
SSA "O5'" S1 "C5'" .
SSA "C5'" "O5'" "C4'" .
SSA "H5'1" "C5'" . .
SSA "H5'2" "C5'" . .
SSA "C4'" "C5'" "C3'" .
SSA "H4'" "C4'" . .
SSA "C3'" "C4'" "C2'" .
SSA "H3'" "C3'" . .
SSA "O3'" "C3'" "HO3'" .
SSA "HO3'" "O3'" . .
SSA "C2'" "C3'" "C1'" .
SSA "H2'" "C2'" . .
SSA "O2'" "C2'" "HO2'" .
SSA "HO2'" "O2'" . .
SSA "C1'" "C2'" N9 .
SSA "H1'" "C1'" . .
SSA "O4'" "C1'" . .
SSA N9 "C1'" C4 .
SSA C4 N9 N3 .
SSA C5 C4 N7 .
SSA N7 C5 C8 .
SSA C8 N7 H8 .
SSA H8 C8 . .
SSA N3 C4 C2 .
SSA C2 N3 N1 .
SSA H2 C2 . .
SSA N1 C2 C6 .
SSA C6 N1 N6 .
SSA N6 C6 HN61 .
SSA HN62 N6 . .
SSA HN61 N6 . END
SSA "C4'" "O4'" . ADD
SSA N9 C8 . ADD
SSA 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
SSA N10 CA single 1.450 0.020
SSA HN11 N10 single 1.010 0.020
SSA HN12 N10 single 1.010 0.020
SSA CB CA single 1.524 0.020
SSA CA C9 single 1.500 0.020
SSA HA CA single 1.099 0.020
SSA OG CB single 1.432 0.020
SSA HB1 CB single 1.092 0.020
SSA HB2 CB single 1.092 0.020
SSA HOG OG single 0.967 0.020
SSA O9 C9 double 1.220 0.020
SSA C9 N8 single 1.330 0.020
SSA N8 S1 single 1.600 0.020
SSA HN8 N8 single 1.010 0.020
SSA O1S S1 double 1.436 0.020
SSA S1 O2S double 1.436 0.020
SSA "O5'" S1 single 1.535 0.020
SSA "C5'" "O5'" single 1.426 0.020
SSA "C4'" "C5'" single 1.524 0.020
SSA "H5'1" "C5'" single 1.092 0.020
SSA "H5'2" "C5'" single 1.092 0.020
SSA "C4'" "O4'" single 1.426 0.020
SSA "C3'" "C4'" single 1.524 0.020
SSA "H4'" "C4'" single 1.099 0.020
SSA "O4'" "C1'" single 1.426 0.020
SSA "O3'" "C3'" single 1.432 0.020
SSA "C2'" "C3'" single 1.524 0.020
SSA "H3'" "C3'" single 1.099 0.020
SSA "HO3'" "O3'" single 0.967 0.020
SSA "O2'" "C2'" single 1.432 0.020
SSA "C1'" "C2'" single 1.524 0.020
SSA "H2'" "C2'" single 1.099 0.020
SSA "HO2'" "O2'" single 0.967 0.020
SSA N9 "C1'" single 1.485 0.020
SSA "H1'" "C1'" single 1.099 0.020
SSA N9 C8 single 1.337 0.020
SSA C4 N9 single 1.337 0.020
SSA C8 N7 double 1.350 0.020
SSA H8 C8 single 1.083 0.020
SSA N7 C5 single 1.350 0.020
SSA C5 C6 single 1.490 0.020
SSA C5 C4 double 1.490 0.020
SSA N6 C6 single 1.355 0.020
SSA C6 N1 double 1.350 0.020
SSA HN61 N6 single 1.010 0.020
SSA HN62 N6 single 1.010 0.020
SSA N1 C2 single 1.337 0.020
SSA C2 N3 double 1.337 0.020
SSA H2 C2 single 1.083 0.020
SSA N3 C4 single 1.355 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
SSA O2S S1 O1S 109.500 3.000
SSA O2S S1 N8 109.500 3.000
SSA O2S S1 "O5'" 109.500 3.000
SSA O1S S1 N8 109.500 3.000
SSA O1S S1 "O5'" 109.500 3.000
SSA N8 S1 "O5'" 109.500 3.000
SSA S1 N8 HN8 120.000 3.000
SSA S1 N8 C9 120.000 3.000
SSA HN8 N8 C9 120.000 3.000
SSA N8 C9 O9 123.000 3.000
SSA N8 C9 CA 116.500 3.000
SSA O9 C9 CA 120.500 3.000
SSA C9 CA HA 108.810 3.000
SSA C9 CA CB 109.470 3.000
SSA C9 CA N10 109.470 3.000
SSA HA CA CB 108.340 3.000
SSA HA CA N10 109.470 3.000
SSA CB CA N10 109.470 3.000
SSA CA CB HB1 109.470 3.000
SSA CA CB HB2 109.470 3.000
SSA CA CB OG 109.470 3.000
SSA HB1 CB HB2 107.900 3.000
SSA HB1 CB OG 109.470 3.000
SSA HB2 CB OG 109.470 3.000
SSA CB OG HOG 109.470 3.000
SSA CA N10 HN12 120.000 3.000
SSA CA N10 HN11 120.000 3.000
SSA HN12 N10 HN11 120.000 3.000
SSA S1 "O5'" "C5'" 120.000 3.000
SSA "O5'" "C5'" "H5'1" 109.470 3.000
SSA "O5'" "C5'" "H5'2" 109.470 3.000
SSA "O5'" "C5'" "C4'" 109.470 3.000
SSA "H5'1" "C5'" "H5'2" 107.900 3.000
SSA "H5'1" "C5'" "C4'" 109.470 3.000
SSA "H5'2" "C5'" "C4'" 109.470 3.000
SSA "C5'" "C4'" "H4'" 108.340 3.000
SSA "C5'" "C4'" "C3'" 111.000 3.000
SSA "C5'" "C4'" "O4'" 109.470 3.000
SSA "H4'" "C4'" "C3'" 108.340 3.000
SSA "H4'" "C4'" "O4'" 109.470 3.000
SSA "C3'" "C4'" "O4'" 109.470 3.000
SSA "C4'" "C3'" "H3'" 108.340 3.000
SSA "C4'" "C3'" "O3'" 109.470 3.000
SSA "C4'" "C3'" "C2'" 111.000 3.000
SSA "H3'" "C3'" "O3'" 109.470 3.000
SSA "H3'" "C3'" "C2'" 108.340 3.000
SSA "O3'" "C3'" "C2'" 109.470 3.000
SSA "C3'" "O3'" "HO3'" 109.470 3.000
SSA "C3'" "C2'" "H2'" 108.340 3.000
SSA "C3'" "C2'" "O2'" 109.470 3.000
SSA "C3'" "C2'" "C1'" 111.000 3.000
SSA "H2'" "C2'" "O2'" 109.470 3.000
SSA "H2'" "C2'" "C1'" 108.340 3.000
SSA "O2'" "C2'" "C1'" 109.470 3.000
SSA "C2'" "O2'" "HO2'" 109.470 3.000
SSA "C2'" "C1'" "H1'" 108.340 3.000
SSA "C2'" "C1'" "O4'" 109.470 3.000
SSA "C2'" "C1'" N9 109.470 3.000
SSA "H1'" "C1'" "O4'" 109.470 3.000
SSA "H1'" "C1'" N9 109.470 3.000
SSA "O4'" "C1'" N9 109.470 3.000
SSA "C1'" "O4'" "C4'" 111.800 3.000
SSA "C1'" N9 C4 126.000 3.000
SSA "C1'" N9 C8 126.000 3.000
SSA C4 N9 C8 108.000 3.000
SSA N9 C4 C5 108.000 3.000
SSA N9 C4 N3 132.000 3.000
SSA C5 C4 N3 120.000 3.000
SSA C4 C5 N7 108.000 3.000
SSA C4 C5 C6 120.000 3.000
SSA N7 C5 C6 132.000 3.000
SSA C5 N7 C8 108.000 3.000
SSA N7 C8 H8 126.000 3.000
SSA N7 C8 N9 108.000 3.000
SSA H8 C8 N9 126.000 3.000
SSA C4 N3 C2 120.000 3.000
SSA N3 C2 H2 120.000 3.000
SSA N3 C2 N1 120.000 3.000
SSA H2 C2 N1 120.000 3.000
SSA C2 N1 C6 120.000 3.000
SSA N1 C6 N6 120.000 3.000
SSA N1 C6 C5 120.000 3.000
SSA N6 C6 C5 120.000 3.000
SSA C6 N6 HN62 120.000 3.000
SSA C6 N6 HN61 120.000 3.000
SSA 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
SSA var_1 O2S S1 N8 C9 -52.574 20.000 1
SSA CONST_1 S1 N8 C9 CA 180.000 0.000 0
SSA var_2 N8 C9 CA N10 149.991 20.000 3
SSA var_3 C9 CA CB OG 179.973 20.000 3
SSA var_4 CA CB OG HOG -179.996 20.000 1
SSA var_5 C9 CA N10 HN11 173.796 20.000 1
SSA var_6 O2S S1 "O5'" "C5'" -157.396 20.000 1
SSA var_7 S1 "O5'" "C5'" "C4'" -179.963 20.000 1
SSA var_8 "O5'" "C5'" "C4'" "C3'" 179.715 20.000 3
SSA var_9 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
SSA var_10 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
SSA var_11 "C4'" "C3'" "O3'" "HO3'" 176.173 20.000 1
SSA var_12 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
SSA var_13 "C3'" "C2'" "O2'" "HO2'" -67.340 20.000 1
SSA var_14 "C3'" "C2'" "C1'" N9 150.000 20.000 3
SSA var_15 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
SSA var_16 "C2'" "C1'" N9 C4 94.076 20.000 1
SSA CONST_2 "C1'" N9 C8 N7 180.000 0.000 0
SSA CONST_3 "C1'" N9 C4 N3 0.000 0.000 0
SSA CONST_4 N9 C4 C5 N7 0.000 0.000 0
SSA CONST_5 C4 C5 C6 N1 0.000 0.000 0
SSA CONST_6 C4 C5 N7 C8 0.000 0.000 0
SSA CONST_7 C5 N7 C8 N9 0.000 0.000 0
SSA CONST_8 N9 C4 N3 C2 180.000 0.000 0
SSA CONST_9 C4 N3 C2 N1 0.000 0.000 0
SSA CONST_10 N3 C2 N1 C6 0.000 0.000 0
SSA CONST_11 C2 N1 C6 N6 180.000 0.000 0
SSA CONST_12 N1 C6 N6 HN61 0.003 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
SSA chir_01 CA N10 CB C9 negativ
SSA chir_02 S1 N8 O1S O2S negativ
SSA chir_03 "C4'" "C5'" "O4'" "C3'" negativ
SSA chir_04 "C3'" "C4'" "O3'" "C2'" negativ
SSA chir_05 "C2'" "C3'" "O2'" "C1'" negativ
SSA chir_06 "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
SSA plan-1 N10 0.020
SSA plan-1 CA 0.020
SSA plan-1 HN11 0.020
SSA plan-1 HN12 0.020
SSA plan-2 C9 0.020
SSA plan-2 CA 0.020
SSA plan-2 O9 0.020
SSA plan-2 N8 0.020
SSA plan-2 HN8 0.020
SSA plan-3 N8 0.020
SSA plan-3 C9 0.020
SSA plan-3 S1 0.020
SSA plan-3 HN8 0.020
SSA plan-4 N9 0.020
SSA plan-4 "C1'" 0.020
SSA plan-4 C8 0.020
SSA plan-4 C4 0.020
SSA plan-4 N7 0.020
SSA plan-4 H8 0.020
SSA plan-4 C5 0.020
SSA plan-4 C6 0.020
SSA plan-4 N1 0.020
SSA plan-4 C2 0.020
SSA plan-4 N3 0.020
SSA plan-4 N6 0.020
SSA plan-4 H2 0.020
SSA plan-4 HN62 0.020
SSA plan-4 HN61 0.020
SSA plan-5 N6 0.020
SSA plan-5 C6 0.020
SSA plan-5 HN61 0.020
SSA plan-5 HN62 0.020
# ------------------------------------------------------
|
