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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
SOP SOP '. ' non-polymer 88 52 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SOP
#
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
SOP OA1 O O 0.000 0.000 0.000 0.000
SOP CA2 C C 0.000 -0.525 0.963 0.506
SOP CA3 C CH3 0.000 0.281 2.209 0.770
SOP HA33 H H 0.000 -0.113 2.713 1.615
SOP HA32 H H 0.000 1.290 1.946 0.955
SOP HA31 H H 0.000 0.233 2.848 -0.075
SOP CA1 C CH2 0.000 -1.986 0.919 0.872
SOP HA11 H H 0.000 -2.521 1.700 0.328
SOP HA12 H H 0.000 -2.097 1.084 1.946
SOP S S S2 0.000 -2.670 -0.703 0.433
SOP CP1 C CH2 0.000 -4.388 -0.475 0.971
SOP HP11 H H 0.000 -4.832 0.359 0.424
SOP HP12 H H 0.000 -4.407 -0.258 2.042
SOP CP2 C CH2 0.000 -5.183 -1.753 0.693
SOP HP21 H H 0.000 -4.736 -2.585 1.240
SOP HP22 H H 0.000 -5.161 -1.969 -0.377
SOP NP1 N NH1 0.000 -6.570 -1.569 1.127
SOP HNP1 H H 0.000 -6.860 -0.692 1.537
SOP CP3 C C 0.000 -7.460 -2.570 0.979
SOP OP1 O O 0.000 -7.113 -3.622 0.487
SOP CP4 C CH2 0.000 -8.887 -2.380 1.426
SOP HP41 H H 0.000 -9.332 -1.547 0.879
SOP HP42 H H 0.000 -8.907 -2.164 2.496
SOP CP5 C CH2 0.000 -9.682 -3.657 1.148
SOP HP51 H H 0.000 -9.235 -4.490 1.695
SOP HP52 H H 0.000 -9.660 -3.873 0.078
SOP NP2 N NH1 0.000 -11.070 -3.474 1.582
SOP HNP2 H H 0.000 -11.359 -2.597 1.992
SOP CP6 C C 0.000 -11.960 -4.475 1.434
SOP OP2 O O 0.000 -11.605 -5.539 0.974
SOP CP7 C CH1 0.000 -13.397 -4.271 1.840
SOP HP7 H H 0.000 -13.433 -3.796 2.831
SOP OP3 O OH1 0.000 -14.061 -5.536 1.894
SOP HOP3 H H 0.000 -14.029 -5.953 1.022
SOP CP8 C CT 0.000 -14.094 -3.371 0.818
SOP CPB C CH3 0.000 -13.915 -3.959 -0.583
SOP HPB3 H H 0.000 -14.398 -3.337 -1.293
SOP HPB2 H H 0.000 -12.883 -4.019 -0.814
SOP HPB1 H H 0.000 -14.341 -4.928 -0.618
SOP CPA C CH3 0.000 -13.477 -1.971 0.867
SOP HPA3 H H 0.000 -14.041 -1.314 0.255
SOP HPA2 H H 0.000 -13.484 -1.616 1.865
SOP HPA1 H H 0.000 -12.479 -2.011 0.514
SOP CP9 C CH2 0.000 -15.585 -3.284 1.148
SOP HP91 H H 0.000 -15.712 -2.865 2.149
SOP HP92 H H 0.000 -16.023 -4.283 1.114
SOP O7 O O2 0.000 -16.236 -2.444 0.193
SOP P2 P P 0.000 -17.793 -2.397 0.598
SOP O21 O OP -0.500 -18.385 -3.749 0.445
SOP O22 O OP -0.500 -17.924 -1.958 2.008
SOP O6 O O2 0.000 -18.567 -1.361 -0.361
SOP P1 P P 0.000 -19.930 -0.957 0.395
SOP O11 O OP -0.500 -20.896 -2.078 0.304
SOP O12 O OP -0.500 -19.639 -0.669 1.820
SOP "O5'" O O2 0.000 -20.561 0.352 -0.299
SOP "C5'" C CH2 0.000 -21.696 0.728 0.483
SOP "H5'1" H H 0.000 -21.378 0.945 1.505
SOP "H5'2" H H 0.000 -22.417 -0.092 0.494
SOP "C4'" C CH1 0.000 -22.345 1.972 -0.125
SOP "H4'" H H 0.000 -21.597 2.769 -0.233
SOP "O4'" O O2 0.000 -22.906 1.653 -1.409
SOP "C3'" C CH1 0.000 -23.498 2.455 0.775
SOP "H3'" H H 0.000 -23.633 1.772 1.626
SOP "O3'" O O2 0.000 -23.258 3.787 1.236
SOP P3 P P 0.000 -23.313 3.740 2.845
SOP O31 O OP -0.666 -24.630 3.140 3.286
SOP O33 O OP -0.666 -23.188 5.144 3.394
SOP O32 O OP -0.666 -22.173 2.891 3.364
SOP "C2'" C CH1 0.000 -24.742 2.418 -0.153
SOP "H2'" H H 0.000 -25.311 1.489 -0.008
SOP "O2'" O OH1 0.000 -25.570 3.562 0.061
SOP "HO2'" H H 0.000 -26.287 3.566 -0.589
SOP "C1'" C CH1 0.000 -24.096 2.457 -1.561
SOP "H1'" H H 0.000 -23.834 3.488 -1.838
SOP N9 N NR5 0.000 -24.993 1.868 -2.559
SOP C4 C CR56 0.000 -25.953 2.532 -3.279
SOP N3 N NRD6 0.000 -26.371 3.791 -3.348
SOP C2 C CR16 0.000 -27.342 4.132 -4.170
SOP H2 H H 0.000 -27.662 5.166 -4.199
SOP N1 N NRD6 0.000 -27.940 3.260 -4.961
SOP C8 C CR15 0.000 -25.030 0.559 -2.938
SOP H8 H H 0.000 -24.391 -0.221 -2.541
SOP N7 N NRD5 0.000 -25.946 0.384 -3.845
SOP C5 C CR56 0.000 -26.554 1.567 -4.105
SOP C6 C CR6 0.000 -27.586 1.979 -4.965
SOP N6 N NH2 0.000 -28.218 1.073 -5.798
SOP HN62 H H 0.000 -28.962 1.375 -6.419
SOP HN61 H H 0.000 -27.945 0.095 -5.797
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
SOP OA1 n/a CA2 START
SOP CA2 OA1 CA1 .
SOP CA3 CA2 HA31 .
SOP HA33 CA3 . .
SOP HA32 CA3 . .
SOP HA31 CA3 . .
SOP CA1 CA2 S .
SOP HA11 CA1 . .
SOP HA12 CA1 . .
SOP S CA1 CP1 .
SOP CP1 S CP2 .
SOP HP11 CP1 . .
SOP HP12 CP1 . .
SOP CP2 CP1 NP1 .
SOP HP21 CP2 . .
SOP HP22 CP2 . .
SOP NP1 CP2 CP3 .
SOP HNP1 NP1 . .
SOP CP3 NP1 CP4 .
SOP OP1 CP3 . .
SOP CP4 CP3 CP5 .
SOP HP41 CP4 . .
SOP HP42 CP4 . .
SOP CP5 CP4 NP2 .
SOP HP51 CP5 . .
SOP HP52 CP5 . .
SOP NP2 CP5 CP6 .
SOP HNP2 NP2 . .
SOP CP6 NP2 CP7 .
SOP OP2 CP6 . .
SOP CP7 CP6 CP8 .
SOP HP7 CP7 . .
SOP OP3 CP7 HOP3 .
SOP HOP3 OP3 . .
SOP CP8 CP7 CP9 .
SOP CPB CP8 HPB1 .
SOP HPB3 CPB . .
SOP HPB2 CPB . .
SOP HPB1 CPB . .
SOP CPA CP8 HPA1 .
SOP HPA3 CPA . .
SOP HPA2 CPA . .
SOP HPA1 CPA . .
SOP CP9 CP8 O7 .
SOP HP91 CP9 . .
SOP HP92 CP9 . .
SOP O7 CP9 P2 .
SOP P2 O7 O6 .
SOP O21 P2 . .
SOP O22 P2 . .
SOP O6 P2 P1 .
SOP P1 O6 "O5'" .
SOP O11 P1 . .
SOP O12 P1 . .
SOP "O5'" P1 "C5'" .
SOP "C5'" "O5'" "C4'" .
SOP "H5'1" "C5'" . .
SOP "H5'2" "C5'" . .
SOP "C4'" "C5'" "C3'" .
SOP "H4'" "C4'" . .
SOP "O4'" "C4'" . .
SOP "C3'" "C4'" "C2'" .
SOP "H3'" "C3'" . .
SOP "O3'" "C3'" P3 .
SOP P3 "O3'" O32 .
SOP O31 P3 . .
SOP O33 P3 . .
SOP O32 P3 . .
SOP "C2'" "C3'" "C1'" .
SOP "H2'" "C2'" . .
SOP "O2'" "C2'" "HO2'" .
SOP "HO2'" "O2'" . .
SOP "C1'" "C2'" N9 .
SOP "H1'" "C1'" . .
SOP N9 "C1'" C8 .
SOP C4 N9 N3 .
SOP N3 C4 C2 .
SOP C2 N3 N1 .
SOP H2 C2 . .
SOP N1 C2 . .
SOP C8 N9 N7 .
SOP H8 C8 . .
SOP N7 C8 C5 .
SOP C5 N7 C6 .
SOP C6 C5 N6 .
SOP N6 C6 HN61 .
SOP HN62 N6 . .
SOP HN61 N6 . END
SOP C6 N1 . ADD
SOP C4 C5 . ADD
SOP "C1'" "O4'" . 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
SOP N6 C6 single 1.355 0.020
SOP HN61 N6 single 1.010 0.020
SOP HN62 N6 single 1.010 0.020
SOP C6 N1 single 1.350 0.020
SOP C6 C5 double 1.490 0.020
SOP N1 C2 double 1.337 0.020
SOP C2 N3 single 1.337 0.020
SOP H2 C2 single 1.083 0.020
SOP N3 C4 double 1.355 0.020
SOP C4 C5 single 1.490 0.020
SOP C4 N9 single 1.337 0.020
SOP C5 N7 single 1.350 0.020
SOP N7 C8 double 1.350 0.020
SOP C8 N9 single 1.337 0.020
SOP H8 C8 single 1.083 0.020
SOP N9 "C1'" single 1.485 0.020
SOP "C1'" "O4'" single 1.426 0.020
SOP "C1'" "C2'" single 1.524 0.020
SOP "H1'" "C1'" single 1.099 0.020
SOP "O4'" "C4'" single 1.426 0.020
SOP "O2'" "C2'" single 1.432 0.020
SOP "C2'" "C3'" single 1.524 0.020
SOP "H2'" "C2'" single 1.099 0.020
SOP "HO2'" "O2'" single 0.967 0.020
SOP "O3'" "C3'" single 1.426 0.020
SOP "C3'" "C4'" single 1.524 0.020
SOP "H3'" "C3'" single 1.099 0.020
SOP P3 "O3'" single 1.610 0.020
SOP O32 P3 deloc 1.510 0.020
SOP O33 P3 deloc 1.510 0.020
SOP O31 P3 deloc 1.510 0.020
SOP "C4'" "C5'" single 1.524 0.020
SOP "H4'" "C4'" single 1.099 0.020
SOP "C5'" "O5'" single 1.426 0.020
SOP "H5'1" "C5'" single 1.092 0.020
SOP "H5'2" "C5'" single 1.092 0.020
SOP "O5'" P1 single 1.610 0.020
SOP O11 P1 deloc 1.510 0.020
SOP O12 P1 deloc 1.510 0.020
SOP P1 O6 single 1.610 0.020
SOP O6 P2 single 1.610 0.020
SOP O21 P2 deloc 1.510 0.020
SOP O22 P2 deloc 1.510 0.020
SOP P2 O7 single 1.610 0.020
SOP O7 CP9 single 1.426 0.020
SOP CP9 CP8 single 1.524 0.020
SOP HP91 CP9 single 1.092 0.020
SOP HP92 CP9 single 1.092 0.020
SOP CPB CP8 single 1.524 0.020
SOP CPA CP8 single 1.524 0.020
SOP CP8 CP7 single 1.524 0.020
SOP HPB1 CPB single 1.059 0.020
SOP HPB2 CPB single 1.059 0.020
SOP HPB3 CPB single 1.059 0.020
SOP HPA1 CPA single 1.059 0.020
SOP HPA2 CPA single 1.059 0.020
SOP HPA3 CPA single 1.059 0.020
SOP OP3 CP7 single 1.432 0.020
SOP CP7 CP6 single 1.500 0.020
SOP HP7 CP7 single 1.099 0.020
SOP HOP3 OP3 single 0.967 0.020
SOP OP2 CP6 double 1.220 0.020
SOP CP6 NP2 single 1.330 0.020
SOP NP2 CP5 single 1.450 0.020
SOP HNP2 NP2 single 1.010 0.020
SOP CP5 CP4 single 1.524 0.020
SOP HP51 CP5 single 1.092 0.020
SOP HP52 CP5 single 1.092 0.020
SOP CP4 CP3 single 1.510 0.020
SOP HP41 CP4 single 1.092 0.020
SOP HP42 CP4 single 1.092 0.020
SOP OP1 CP3 double 1.220 0.020
SOP CP3 NP1 single 1.330 0.020
SOP NP1 CP2 single 1.450 0.020
SOP HNP1 NP1 single 1.010 0.020
SOP CP2 CP1 single 1.524 0.020
SOP HP21 CP2 single 1.092 0.020
SOP HP22 CP2 single 1.092 0.020
SOP CP1 S single 1.762 0.020
SOP HP11 CP1 single 1.092 0.020
SOP HP12 CP1 single 1.092 0.020
SOP S CA1 single 1.762 0.020
SOP CA1 CA2 single 1.510 0.020
SOP HA11 CA1 single 1.092 0.020
SOP HA12 CA1 single 1.092 0.020
SOP CA2 OA1 double 1.220 0.020
SOP CA3 CA2 single 1.500 0.020
SOP HA31 CA3 single 1.059 0.020
SOP HA32 CA3 single 1.059 0.020
SOP HA33 CA3 single 1.059 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
SOP OA1 CA2 CA3 123.000 3.000
SOP OA1 CA2 CA1 120.500 3.000
SOP CA3 CA2 CA1 120.000 3.000
SOP CA2 CA3 HA33 109.470 3.000
SOP CA2 CA3 HA32 109.470 3.000
SOP CA2 CA3 HA31 109.470 3.000
SOP HA33 CA3 HA32 109.470 3.000
SOP HA33 CA3 HA31 109.470 3.000
SOP HA32 CA3 HA31 109.470 3.000
SOP CA2 CA1 HA11 109.470 3.000
SOP CA2 CA1 HA12 109.470 3.000
SOP CA2 CA1 S 109.500 3.000
SOP HA11 CA1 HA12 107.900 3.000
SOP HA11 CA1 S 109.500 3.000
SOP HA12 CA1 S 109.500 3.000
SOP CA1 S CP1 99.957 3.000
SOP S CP1 HP11 109.500 3.000
SOP S CP1 HP12 109.500 3.000
SOP S CP1 CP2 109.500 3.000
SOP HP11 CP1 HP12 107.900 3.000
SOP HP11 CP1 CP2 109.470 3.000
SOP HP12 CP1 CP2 109.470 3.000
SOP CP1 CP2 HP21 109.470 3.000
SOP CP1 CP2 HP22 109.470 3.000
SOP CP1 CP2 NP1 112.000 3.000
SOP HP21 CP2 HP22 107.900 3.000
SOP HP21 CP2 NP1 109.470 3.000
SOP HP22 CP2 NP1 109.470 3.000
SOP CP2 NP1 HNP1 118.500 3.000
SOP CP2 NP1 CP3 121.500 3.000
SOP HNP1 NP1 CP3 120.000 3.000
SOP NP1 CP3 OP1 123.000 3.000
SOP NP1 CP3 CP4 116.500 3.000
SOP OP1 CP3 CP4 120.500 3.000
SOP CP3 CP4 HP41 109.470 3.000
SOP CP3 CP4 HP42 109.470 3.000
SOP CP3 CP4 CP5 109.470 3.000
SOP HP41 CP4 HP42 107.900 3.000
SOP HP41 CP4 CP5 109.470 3.000
SOP HP42 CP4 CP5 109.470 3.000
SOP CP4 CP5 HP51 109.470 3.000
SOP CP4 CP5 HP52 109.470 3.000
SOP CP4 CP5 NP2 112.000 3.000
SOP HP51 CP5 HP52 107.900 3.000
SOP HP51 CP5 NP2 109.470 3.000
SOP HP52 CP5 NP2 109.470 3.000
SOP CP5 NP2 HNP2 118.500 3.000
SOP CP5 NP2 CP6 121.500 3.000
SOP HNP2 NP2 CP6 120.000 3.000
SOP NP2 CP6 OP2 123.000 3.000
SOP NP2 CP6 CP7 116.500 3.000
SOP OP2 CP6 CP7 120.500 3.000
SOP CP6 CP7 HP7 108.810 3.000
SOP CP6 CP7 OP3 109.470 3.000
SOP CP6 CP7 CP8 109.470 3.000
SOP HP7 CP7 OP3 109.470 3.000
SOP HP7 CP7 CP8 108.340 3.000
SOP OP3 CP7 CP8 109.470 3.000
SOP CP7 OP3 HOP3 109.470 3.000
SOP CP7 CP8 CPB 111.000 3.000
SOP CP7 CP8 CPA 111.000 3.000
SOP CP7 CP8 CP9 111.000 3.000
SOP CPB CP8 CPA 111.000 3.000
SOP CPB CP8 CP9 111.000 3.000
SOP CPA CP8 CP9 111.000 3.000
SOP CP8 CPB HPB3 109.470 3.000
SOP CP8 CPB HPB2 109.470 3.000
SOP CP8 CPB HPB1 109.470 3.000
SOP HPB3 CPB HPB2 109.470 3.000
SOP HPB3 CPB HPB1 109.470 3.000
SOP HPB2 CPB HPB1 109.470 3.000
SOP CP8 CPA HPA3 109.470 3.000
SOP CP8 CPA HPA2 109.470 3.000
SOP CP8 CPA HPA1 109.470 3.000
SOP HPA3 CPA HPA2 109.470 3.000
SOP HPA3 CPA HPA1 109.470 3.000
SOP HPA2 CPA HPA1 109.470 3.000
SOP CP8 CP9 HP91 109.470 3.000
SOP CP8 CP9 HP92 109.470 3.000
SOP CP8 CP9 O7 109.500 3.000
SOP HP91 CP9 HP92 107.900 3.000
SOP HP91 CP9 O7 109.470 3.000
SOP HP92 CP9 O7 109.470 3.000
SOP CP9 O7 P2 120.500 3.000
SOP O7 P2 O21 108.200 3.000
SOP O7 P2 O22 108.200 3.000
SOP O7 P2 O6 102.600 3.000
SOP O21 P2 O22 119.900 3.000
SOP O21 P2 O6 108.200 3.000
SOP O22 P2 O6 108.200 3.000
SOP P2 O6 P1 120.500 3.000
SOP O6 P1 O11 108.200 3.000
SOP O6 P1 O12 108.200 3.000
SOP O6 P1 "O5'" 102.600 3.000
SOP O11 P1 O12 119.900 3.000
SOP O11 P1 "O5'" 108.200 3.000
SOP O12 P1 "O5'" 108.200 3.000
SOP P1 "O5'" "C5'" 120.500 3.000
SOP "O5'" "C5'" "H5'1" 109.470 3.000
SOP "O5'" "C5'" "H5'2" 109.470 3.000
SOP "O5'" "C5'" "C4'" 109.470 3.000
SOP "H5'1" "C5'" "H5'2" 107.900 3.000
SOP "H5'1" "C5'" "C4'" 109.470 3.000
SOP "H5'2" "C5'" "C4'" 109.470 3.000
SOP "C5'" "C4'" "H4'" 108.340 3.000
SOP "C5'" "C4'" "O4'" 109.470 3.000
SOP "C5'" "C4'" "C3'" 111.000 3.000
SOP "H4'" "C4'" "O4'" 109.470 3.000
SOP "H4'" "C4'" "C3'" 108.340 3.000
SOP "O4'" "C4'" "C3'" 109.470 3.000
SOP "C4'" "O4'" "C1'" 111.800 3.000
SOP "C4'" "C3'" "H3'" 108.340 3.000
SOP "C4'" "C3'" "O3'" 109.470 3.000
SOP "C4'" "C3'" "C2'" 111.000 3.000
SOP "H3'" "C3'" "O3'" 109.470 3.000
SOP "H3'" "C3'" "C2'" 108.340 3.000
SOP "O3'" "C3'" "C2'" 109.470 3.000
SOP "C3'" "O3'" P3 120.500 3.000
SOP "O3'" P3 O31 108.200 3.000
SOP "O3'" P3 O33 108.200 3.000
SOP "O3'" P3 O32 108.200 3.000
SOP O31 P3 O33 119.900 3.000
SOP O31 P3 O32 119.900 3.000
SOP O33 P3 O32 119.900 3.000
SOP "C3'" "C2'" "H2'" 108.340 3.000
SOP "C3'" "C2'" "O2'" 109.470 3.000
SOP "C3'" "C2'" "C1'" 111.000 3.000
SOP "H2'" "C2'" "O2'" 109.470 3.000
SOP "H2'" "C2'" "C1'" 108.340 3.000
SOP "O2'" "C2'" "C1'" 109.470 3.000
SOP "C2'" "O2'" "HO2'" 109.470 3.000
SOP "C2'" "C1'" "H1'" 108.340 3.000
SOP "C2'" "C1'" N9 109.470 3.000
SOP "C2'" "C1'" "O4'" 109.470 3.000
SOP "H1'" "C1'" N9 109.470 3.000
SOP "H1'" "C1'" "O4'" 109.470 3.000
SOP N9 "C1'" "O4'" 109.470 3.000
SOP "C1'" N9 C4 126.000 3.000
SOP "C1'" N9 C8 126.000 3.000
SOP C4 N9 C8 108.000 3.000
SOP N9 C4 N3 132.000 3.000
SOP N9 C4 C5 108.000 3.000
SOP N3 C4 C5 120.000 3.000
SOP C4 N3 C2 120.000 3.000
SOP N3 C2 H2 120.000 3.000
SOP N3 C2 N1 120.000 3.000
SOP H2 C2 N1 120.000 3.000
SOP C2 N1 C6 120.000 3.000
SOP N9 C8 H8 126.000 3.000
SOP N9 C8 N7 108.000 3.000
SOP H8 C8 N7 126.000 3.000
SOP C8 N7 C5 108.000 3.000
SOP N7 C5 C6 132.000 3.000
SOP N7 C5 C4 108.000 3.000
SOP C6 C5 C4 120.000 3.000
SOP C5 C6 N6 120.000 3.000
SOP C5 C6 N1 120.000 3.000
SOP N6 C6 N1 120.000 3.000
SOP C6 N6 HN62 120.000 3.000
SOP C6 N6 HN61 120.000 3.000
SOP 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
SOP var_1 OA1 CA2 CA3 HA31 89.933 20.000 1
SOP var_2 OA1 CA2 CA1 S 0.053 20.000 3
SOP var_3 CA2 CA1 S CP1 179.969 20.000 1
SOP var_4 CA1 S CP1 CP2 179.999 20.000 1
SOP var_5 S CP1 CP2 NP1 -179.984 20.000 3
SOP var_6 CP1 CP2 NP1 CP3 179.992 20.000 3
SOP CONST_1 CP2 NP1 CP3 CP4 180.000 0.000 0
SOP var_7 NP1 CP3 CP4 CP5 179.999 20.000 3
SOP var_8 CP3 CP4 CP5 NP2 -179.982 20.000 3
SOP var_9 CP4 CP5 NP2 CP6 -179.981 20.000 3
SOP CONST_2 CP5 NP2 CP6 CP7 180.000 0.000 0
SOP var_10 NP2 CP6 CP7 CP8 73.674 20.000 3
SOP var_11 CP6 CP7 OP3 HOP3 -60.013 20.000 1
SOP var_12 CP6 CP7 CP8 CP9 174.055 20.000 1
SOP var_13 CP7 CP8 CPB HPB1 59.947 20.000 1
SOP var_14 CP7 CP8 CPA HPA1 67.474 20.000 1
SOP var_15 CP7 CP8 CP9 O7 -179.963 20.000 1
SOP var_16 CP8 CP9 O7 P2 179.995 20.000 1
SOP var_17 CP9 O7 P2 O6 174.975 20.000 1
SOP var_18 O7 P2 O6 P1 -159.987 20.000 1
SOP var_19 P2 O6 P1 "O5'" 165.014 20.000 1
SOP var_20 O6 P1 "O5'" "C5'" -175.020 20.000 1
SOP var_21 P1 "O5'" "C5'" "C4'" -179.991 20.000 1
SOP var_22 "O5'" "C5'" "C4'" "C3'" -175.277 20.000 3
SOP var_23 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
SOP var_24 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
SOP var_25 "C4'" "C3'" "O3'" P3 -123.794 20.000 1
SOP var_26 "C3'" "O3'" P3 O32 64.953 20.000 1
SOP var_27 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
SOP var_28 "C3'" "C2'" "O2'" "HO2'" 174.141 20.000 1
SOP var_29 "C3'" "C2'" "C1'" N9 150.000 20.000 3
SOP var_30 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
SOP var_31 "C2'" "C1'" N9 C8 -90.531 20.000 1
SOP CONST_3 "C1'" N9 C4 N3 0.000 0.000 0
SOP CONST_4 N9 C4 C5 N7 0.000 0.000 0
SOP CONST_5 N9 C4 N3 C2 180.000 0.000 0
SOP CONST_6 C4 N3 C2 N1 0.000 0.000 0
SOP CONST_7 N3 C2 N1 C6 0.000 0.000 0
SOP CONST_8 "C1'" N9 C8 N7 180.000 0.000 0
SOP CONST_9 N9 C8 N7 C5 0.000 0.000 0
SOP CONST_10 C8 N7 C5 C6 180.000 0.000 0
SOP CONST_11 N7 C5 C6 N6 0.000 0.000 0
SOP CONST_12 C5 C6 N1 C2 0.000 0.000 0
SOP CONST_13 C5 C6 N6 HN61 0.127 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
SOP chir_01 "C1'" N9 "O4'" "C2'" positiv
SOP chir_02 "C2'" "C1'" "O2'" "C3'" positiv
SOP chir_03 "C3'" "C2'" "O3'" "C4'" positiv
SOP chir_04 "C4'" "O4'" "C3'" "C5'" negativ
SOP chir_05 CP8 CP9 CPB CPA negativ
SOP chir_06 CP7 CP8 OP3 CP6 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
SOP plan-1 N6 0.020
SOP plan-1 C6 0.020
SOP plan-1 HN61 0.020
SOP plan-1 HN62 0.020
SOP plan-2 C6 0.020
SOP plan-2 N6 0.020
SOP plan-2 N1 0.020
SOP plan-2 C5 0.020
SOP plan-2 C2 0.020
SOP plan-2 N3 0.020
SOP plan-2 H2 0.020
SOP plan-2 C4 0.020
SOP plan-2 N9 0.020
SOP plan-2 N7 0.020
SOP plan-2 C8 0.020
SOP plan-2 H8 0.020
SOP plan-2 "C1'" 0.020
SOP plan-2 HN62 0.020
SOP plan-2 HN61 0.020
SOP plan-3 CP6 0.020
SOP plan-3 CP7 0.020
SOP plan-3 OP2 0.020
SOP plan-3 NP2 0.020
SOP plan-3 HNP2 0.020
SOP plan-4 NP2 0.020
SOP plan-4 CP6 0.020
SOP plan-4 CP5 0.020
SOP plan-4 HNP2 0.020
SOP plan-5 CP3 0.020
SOP plan-5 CP4 0.020
SOP plan-5 OP1 0.020
SOP plan-5 NP1 0.020
SOP plan-5 HNP1 0.020
SOP plan-6 NP1 0.020
SOP plan-6 CP3 0.020
SOP plan-6 CP2 0.020
SOP plan-6 HNP1 0.020
SOP plan-7 CA2 0.020
SOP plan-7 CA1 0.020
SOP plan-7 OA1 0.020
SOP plan-7 CA3 0.020
# ------------------------------------------------------
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