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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
SCA SCA 'SUCCINYL-COENZYME A ' non-polymer 90 55 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SCA
#
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
SCA OS5 O OC -0.500 0.000 0.000 0.000
SCA CS4 C C 0.000 -0.321 -1.208 -0.040
SCA OS4 O OC -0.500 0.426 -2.071 0.472
SCA CS3 C CH2 0.000 -1.607 -1.622 -0.707
SCA HS31 H H 0.000 -2.245 -2.128 0.021
SCA HS32 H H 0.000 -1.385 -2.304 -1.530
SCA CS2 C CH2 0.000 -2.326 -0.386 -1.246
SCA HS21 H H 0.000 -1.685 0.119 -1.972
SCA HS22 H H 0.000 -2.546 0.295 -0.421
SCA CS1 C C 0.000 -3.612 -0.801 -1.912
SCA OS1 O O 0.000 -3.923 -1.972 -1.952
SCA S S S2 0.000 -4.633 0.380 -2.613
SCA CP1 C CH2 0.000 -5.963 -0.681 -3.230
SCA H11 H H 0.000 -6.415 -1.221 -2.396
SCA H12 H H 0.000 -5.555 -1.396 -3.947
SCA CP2 C CH2 0.000 -7.025 0.180 -3.916
SCA H21 H H 0.000 -6.572 0.721 -4.750
SCA H22 H H 0.000 -7.432 0.896 -3.198
SCA NP1 N NH1 0.000 -8.102 -0.679 -4.416
SCA HN1 H H 0.000 -8.056 -1.679 -4.278
SCA CP3 C C 0.000 -9.153 -0.135 -5.061
SCA OP1 O O 0.000 -9.209 1.065 -5.228
SCA CP4 C CH2 0.000 -10.260 -1.017 -5.575
SCA H41 H H 0.000 -10.711 -1.557 -4.740
SCA H42 H H 0.000 -9.851 -1.733 -6.291
SCA CP5 C CH2 0.000 -11.323 -0.158 -6.262
SCA H51 H H 0.000 -10.869 0.382 -7.096
SCA H52 H H 0.000 -11.729 0.558 -5.545
SCA NP2 N NH1 0.000 -12.399 -1.016 -6.761
SCA HN2 H H 0.000 -12.354 -2.015 -6.622
SCA CP6 C C 0.000 -13.450 -0.473 -7.406
SCA OP2 O O 0.000 -13.539 0.731 -7.514
SCA CP7 C CH1 0.000 -14.516 -1.362 -7.992
SCA H7 H H 0.000 -14.044 -2.156 -8.588
SCA OP3 O OH1 0.000 -15.376 -0.586 -8.830
SCA HO3 H H 0.000 -15.791 0.112 -8.306
SCA CPA C CT 0.000 -15.335 -1.990 -6.864
SCA CP9 C CH3 0.000 -14.446 -2.936 -6.054
SCA H93 H H 0.000 -15.038 -3.461 -5.349
SCA H92 H H 0.000 -13.979 -3.627 -6.706
SCA H91 H H 0.000 -13.705 -2.376 -5.545
SCA CP8 C CH3 0.000 -16.507 -2.774 -7.458
SCA H83 H H 0.000 -16.136 -3.579 -8.039
SCA H82 H H 0.000 -17.112 -3.154 -6.676
SCA H81 H H 0.000 -17.086 -2.134 -8.072
SCA CPB C CH2 0.000 -15.872 -0.887 -5.948
SCA HPB1 H H 0.000 -16.506 -0.212 -6.526
SCA HPB2 H H 0.000 -15.036 -0.327 -5.525
SCA O7 O O2 0.000 -16.636 -1.474 -4.893
SCA P2 P P 0.000 -17.167 -0.263 -3.975
SCA O21 O OP -0.500 -16.010 0.488 -3.432
SCA O22 O OP -0.500 -18.008 0.645 -4.792
SCA O6 O O2 0.000 -18.041 -0.855 -2.760
SCA P1 P P 0.000 -18.537 0.404 -1.887
SCA O11 O OP -0.500 -17.359 1.146 -1.375
SCA O12 O OP -0.500 -19.357 1.301 -2.736
SCA "O5'" O O2 0.000 -19.422 -0.118 -0.648
SCA "C5'" C CH2 0.000 -19.830 1.038 0.084
SCA "H5'1" H H 0.000 -20.416 1.691 -0.566
SCA "H5'2" H H 0.000 -18.947 1.575 0.436
SCA "C4'" C CH1 0.000 -20.681 0.612 1.282
SCA "H4'" H H 0.000 -21.565 0.060 0.935
SCA "C3'" C CH1 0.000 -21.120 1.852 2.083
SCA "H3'" H H 0.000 -20.685 2.763 1.649
SCA "O3'" O O2 0.000 -22.545 1.950 2.126
SCA P3 P P 0.000 -22.930 3.396 1.534
SCA O33 O OP -0.666 -22.292 4.475 2.381
SCA O32 O OP -0.666 -24.433 3.564 1.552
SCA O31 O OP -0.666 -22.426 3.508 0.111
SCA "C2'" C CH1 0.000 -20.549 1.603 3.504
SCA "H2'" H H 0.000 -19.592 2.127 3.639
SCA "O2'" O OH1 0.000 -21.490 1.994 4.505
SCA "HO2'" H H 0.000 -21.154 1.747 5.377
SCA "O4'" O O2 0.000 -19.902 -0.216 2.163
SCA "C1'" C CH1 0.000 -20.344 0.068 3.508
SCA "H1'" H H 0.000 -21.290 -0.448 3.721
SCA N9 N NR5 0.000 -19.318 -0.316 4.479
SCA C4 C CR56 0.000 -19.533 -0.707 5.777
SCA N3 N NRD6 0.000 -20.608 -0.877 6.539
SCA C2 C CR16 0.000 -20.490 -1.282 7.786
SCA H2 H H 0.000 -21.387 -1.407 8.381
SCA N1 N NRD6 0.000 -19.319 -1.543 8.338
SCA C6 C CR6 0.000 -18.189 -1.407 7.652
SCA N6 N NH2 0.000 -16.966 -1.682 8.239
SCA HN62 H H 0.000 -16.105 -1.577 7.712
SCA HN61 H H 0.000 -16.917 -1.993 9.204
SCA C5 C CR56 0.000 -18.264 -0.977 6.316
SCA N7 N NRD5 0.000 -17.356 -0.733 5.342
SCA C8 C CR15 0.000 -17.972 -0.345 4.263
SCA H8 H H 0.000 -17.486 -0.084 3.331
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
SCA OS5 n/a CS4 START
SCA CS4 OS5 CS3 .
SCA OS4 CS4 . .
SCA CS3 CS4 CS2 .
SCA HS31 CS3 . .
SCA HS32 CS3 . .
SCA CS2 CS3 CS1 .
SCA HS21 CS2 . .
SCA HS22 CS2 . .
SCA CS1 CS2 S .
SCA OS1 CS1 . .
SCA S CS1 CP1 .
SCA CP1 S CP2 .
SCA H11 CP1 . .
SCA H12 CP1 . .
SCA CP2 CP1 NP1 .
SCA H21 CP2 . .
SCA H22 CP2 . .
SCA NP1 CP2 CP3 .
SCA HN1 NP1 . .
SCA CP3 NP1 CP4 .
SCA OP1 CP3 . .
SCA CP4 CP3 CP5 .
SCA H41 CP4 . .
SCA H42 CP4 . .
SCA CP5 CP4 NP2 .
SCA H51 CP5 . .
SCA H52 CP5 . .
SCA NP2 CP5 CP6 .
SCA HN2 NP2 . .
SCA CP6 NP2 CP7 .
SCA OP2 CP6 . .
SCA CP7 CP6 CPA .
SCA H7 CP7 . .
SCA OP3 CP7 HO3 .
SCA HO3 OP3 . .
SCA CPA CP7 CPB .
SCA CP9 CPA H91 .
SCA H93 CP9 . .
SCA H92 CP9 . .
SCA H91 CP9 . .
SCA CP8 CPA H81 .
SCA H83 CP8 . .
SCA H82 CP8 . .
SCA H81 CP8 . .
SCA CPB CPA O7 .
SCA HPB1 CPB . .
SCA HPB2 CPB . .
SCA O7 CPB P2 .
SCA P2 O7 O6 .
SCA O21 P2 . .
SCA O22 P2 . .
SCA O6 P2 P1 .
SCA P1 O6 "O5'" .
SCA O11 P1 . .
SCA O12 P1 . .
SCA "O5'" P1 "C5'" .
SCA "C5'" "O5'" "C4'" .
SCA "H5'1" "C5'" . .
SCA "H5'2" "C5'" . .
SCA "C4'" "C5'" "O4'" .
SCA "H4'" "C4'" . .
SCA "C3'" "C4'" "C2'" .
SCA "H3'" "C3'" . .
SCA "O3'" "C3'" P3 .
SCA P3 "O3'" O31 .
SCA O33 P3 . .
SCA O32 P3 . .
SCA O31 P3 . .
SCA "C2'" "C3'" "O2'" .
SCA "H2'" "C2'" . .
SCA "O2'" "C2'" "HO2'" .
SCA "HO2'" "O2'" . .
SCA "O4'" "C4'" "C1'" .
SCA "C1'" "O4'" N9 .
SCA "H1'" "C1'" . .
SCA N9 "C1'" C4 .
SCA C4 N9 N3 .
SCA N3 C4 C2 .
SCA C2 N3 N1 .
SCA H2 C2 . .
SCA N1 C2 C6 .
SCA C6 N1 C5 .
SCA N6 C6 HN61 .
SCA HN62 N6 . .
SCA HN61 N6 . .
SCA C5 C6 N7 .
SCA N7 C5 C8 .
SCA C8 N7 H8 .
SCA H8 C8 . END
SCA C8 N9 . ADD
SCA C4 C5 . ADD
SCA "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
SCA C8 N9 single 1.337 0.020
SCA C8 N7 double 1.350 0.020
SCA H8 C8 single 1.083 0.020
SCA C4 N9 single 1.337 0.020
SCA N9 "C1'" single 1.485 0.020
SCA C4 C5 single 1.490 0.020
SCA N3 C4 double 1.355 0.020
SCA N7 C5 single 1.350 0.020
SCA C5 C6 double 1.490 0.020
SCA C2 N3 single 1.337 0.020
SCA N1 C2 double 1.337 0.020
SCA H2 C2 single 1.083 0.020
SCA C6 N1 single 1.350 0.020
SCA N6 C6 single 1.355 0.020
SCA HN61 N6 single 1.010 0.020
SCA HN62 N6 single 1.010 0.020
SCA "C1'" "C2'" single 1.524 0.020
SCA "C1'" "O4'" single 1.426 0.020
SCA "H1'" "C1'" single 1.099 0.020
SCA "O2'" "C2'" single 1.432 0.020
SCA "C2'" "C3'" single 1.524 0.020
SCA "H2'" "C2'" single 1.099 0.020
SCA "HO2'" "O2'" single 0.967 0.020
SCA "O3'" "C3'" single 1.426 0.020
SCA "C3'" "C4'" single 1.524 0.020
SCA "H3'" "C3'" single 1.099 0.020
SCA P3 "O3'" single 1.610 0.020
SCA "O4'" "C4'" single 1.426 0.020
SCA "C4'" "C5'" single 1.524 0.020
SCA "H4'" "C4'" single 1.099 0.020
SCA "C5'" "O5'" single 1.426 0.020
SCA "H5'1" "C5'" single 1.092 0.020
SCA "H5'2" "C5'" single 1.092 0.020
SCA "O5'" P1 single 1.610 0.020
SCA O11 P1 deloc 1.510 0.020
SCA O12 P1 deloc 1.510 0.020
SCA P1 O6 single 1.610 0.020
SCA O6 P2 single 1.610 0.020
SCA O21 P2 deloc 1.510 0.020
SCA O22 P2 deloc 1.510 0.020
SCA P2 O7 single 1.610 0.020
SCA O7 CPB single 1.426 0.020
SCA CPB CPA single 1.524 0.020
SCA HPB1 CPB single 1.092 0.020
SCA HPB2 CPB single 1.092 0.020
SCA CPA CP7 single 1.524 0.020
SCA CP9 CPA single 1.524 0.020
SCA CP8 CPA single 1.524 0.020
SCA OP3 CP7 single 1.432 0.020
SCA CP7 CP6 single 1.500 0.020
SCA H7 CP7 single 1.099 0.020
SCA H91 CP9 single 1.059 0.020
SCA H92 CP9 single 1.059 0.020
SCA H93 CP9 single 1.059 0.020
SCA H81 CP8 single 1.059 0.020
SCA H82 CP8 single 1.059 0.020
SCA H83 CP8 single 1.059 0.020
SCA HO3 OP3 single 0.967 0.020
SCA OP2 CP6 double 1.220 0.020
SCA CP6 NP2 single 1.330 0.020
SCA NP2 CP5 single 1.450 0.020
SCA HN2 NP2 single 1.010 0.020
SCA CP5 CP4 single 1.524 0.020
SCA H51 CP5 single 1.092 0.020
SCA H52 CP5 single 1.092 0.020
SCA CP4 CP3 single 1.510 0.020
SCA H41 CP4 single 1.092 0.020
SCA H42 CP4 single 1.092 0.020
SCA OP1 CP3 double 1.220 0.020
SCA CP3 NP1 single 1.330 0.020
SCA NP1 CP2 single 1.450 0.020
SCA HN1 NP1 single 1.010 0.020
SCA CP2 CP1 single 1.524 0.020
SCA H21 CP2 single 1.092 0.020
SCA H22 CP2 single 1.092 0.020
SCA CP1 S single 1.762 0.020
SCA H11 CP1 single 1.092 0.020
SCA H12 CP1 single 1.092 0.020
SCA O31 P3 deloc 1.510 0.020
SCA O32 P3 deloc 1.510 0.020
SCA O33 P3 deloc 1.510 0.020
SCA S CS1 single 1.665 0.020
SCA OS1 CS1 double 1.220 0.020
SCA CS1 CS2 single 1.510 0.020
SCA CS2 CS3 single 1.524 0.020
SCA HS21 CS2 single 1.092 0.020
SCA HS22 CS2 single 1.092 0.020
SCA CS3 CS4 single 1.510 0.020
SCA HS31 CS3 single 1.092 0.020
SCA HS32 CS3 single 1.092 0.020
SCA OS4 CS4 deloc 1.250 0.020
SCA CS4 OS5 deloc 1.250 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
SCA OS5 CS4 OS4 123.000 3.000
SCA OS5 CS4 CS3 118.500 3.000
SCA OS4 CS4 CS3 118.500 3.000
SCA CS4 CS3 HS31 109.470 3.000
SCA CS4 CS3 HS32 109.470 3.000
SCA CS4 CS3 CS2 109.470 3.000
SCA HS31 CS3 HS32 107.900 3.000
SCA HS31 CS3 CS2 109.470 3.000
SCA HS32 CS3 CS2 109.470 3.000
SCA CS3 CS2 HS21 109.470 3.000
SCA CS3 CS2 HS22 109.470 3.000
SCA CS3 CS2 CS1 109.470 3.000
SCA HS21 CS2 HS22 107.900 3.000
SCA HS21 CS2 CS1 109.470 3.000
SCA HS22 CS2 CS1 109.470 3.000
SCA CS2 CS1 OS1 120.500 3.000
SCA CS2 CS1 S 120.000 3.000
SCA OS1 CS1 S 120.000 3.000
SCA CS1 S CP1 99.991 3.000
SCA S CP1 H11 109.500 3.000
SCA S CP1 H12 109.500 3.000
SCA S CP1 CP2 109.500 3.000
SCA H11 CP1 H12 107.900 3.000
SCA H11 CP1 CP2 109.470 3.000
SCA H12 CP1 CP2 109.470 3.000
SCA CP1 CP2 H21 109.470 3.000
SCA CP1 CP2 H22 109.470 3.000
SCA CP1 CP2 NP1 112.000 3.000
SCA H21 CP2 H22 107.900 3.000
SCA H21 CP2 NP1 109.470 3.000
SCA H22 CP2 NP1 109.470 3.000
SCA CP2 NP1 HN1 118.500 3.000
SCA CP2 NP1 CP3 121.500 3.000
SCA HN1 NP1 CP3 120.000 3.000
SCA NP1 CP3 OP1 123.000 3.000
SCA NP1 CP3 CP4 116.500 3.000
SCA OP1 CP3 CP4 120.500 3.000
SCA CP3 CP4 H41 109.470 3.000
SCA CP3 CP4 H42 109.470 3.000
SCA CP3 CP4 CP5 109.470 3.000
SCA H41 CP4 H42 107.900 3.000
SCA H41 CP4 CP5 109.470 3.000
SCA H42 CP4 CP5 109.470 3.000
SCA CP4 CP5 H51 109.470 3.000
SCA CP4 CP5 H52 109.470 3.000
SCA CP4 CP5 NP2 112.000 3.000
SCA H51 CP5 H52 107.900 3.000
SCA H51 CP5 NP2 109.470 3.000
SCA H52 CP5 NP2 109.470 3.000
SCA CP5 NP2 HN2 118.500 3.000
SCA CP5 NP2 CP6 121.500 3.000
SCA HN2 NP2 CP6 120.000 3.000
SCA NP2 CP6 OP2 123.000 3.000
SCA NP2 CP6 CP7 116.500 3.000
SCA OP2 CP6 CP7 120.500 3.000
SCA CP6 CP7 H7 108.810 3.000
SCA CP6 CP7 OP3 109.470 3.000
SCA CP6 CP7 CPA 109.470 3.000
SCA H7 CP7 OP3 109.470 3.000
SCA H7 CP7 CPA 108.340 3.000
SCA OP3 CP7 CPA 109.470 3.000
SCA CP7 OP3 HO3 109.470 3.000
SCA CP7 CPA CP9 111.000 3.000
SCA CP7 CPA CP8 111.000 3.000
SCA CP7 CPA CPB 111.000 3.000
SCA CP9 CPA CP8 111.000 3.000
SCA CP9 CPA CPB 111.000 3.000
SCA CP8 CPA CPB 111.000 3.000
SCA CPA CP9 H93 109.470 3.000
SCA CPA CP9 H92 109.470 3.000
SCA CPA CP9 H91 109.470 3.000
SCA H93 CP9 H92 109.470 3.000
SCA H93 CP9 H91 109.470 3.000
SCA H92 CP9 H91 109.470 3.000
SCA CPA CP8 H83 109.470 3.000
SCA CPA CP8 H82 109.470 3.000
SCA CPA CP8 H81 109.470 3.000
SCA H83 CP8 H82 109.470 3.000
SCA H83 CP8 H81 109.470 3.000
SCA H82 CP8 H81 109.470 3.000
SCA CPA CPB HPB1 109.470 3.000
SCA CPA CPB HPB2 109.470 3.000
SCA CPA CPB O7 109.500 3.000
SCA HPB1 CPB HPB2 107.900 3.000
SCA HPB1 CPB O7 109.470 3.000
SCA HPB2 CPB O7 109.470 3.000
SCA CPB O7 P2 120.500 3.000
SCA O7 P2 O21 108.200 3.000
SCA O7 P2 O22 108.200 3.000
SCA O7 P2 O6 102.600 3.000
SCA O21 P2 O22 119.900 3.000
SCA O21 P2 O6 108.200 3.000
SCA O22 P2 O6 108.200 3.000
SCA P2 O6 P1 120.500 3.000
SCA O6 P1 O11 108.200 3.000
SCA O6 P1 O12 108.200 3.000
SCA O6 P1 "O5'" 102.600 3.000
SCA O11 P1 O12 119.900 3.000
SCA O11 P1 "O5'" 108.200 3.000
SCA O12 P1 "O5'" 108.200 3.000
SCA P1 "O5'" "C5'" 120.500 3.000
SCA "O5'" "C5'" "H5'1" 109.470 3.000
SCA "O5'" "C5'" "H5'2" 109.470 3.000
SCA "O5'" "C5'" "C4'" 109.470 3.000
SCA "H5'1" "C5'" "H5'2" 107.900 3.000
SCA "H5'1" "C5'" "C4'" 109.470 3.000
SCA "H5'2" "C5'" "C4'" 109.470 3.000
SCA "C5'" "C4'" "H4'" 108.340 3.000
SCA "C5'" "C4'" "C3'" 111.000 3.000
SCA "C5'" "C4'" "O4'" 109.470 3.000
SCA "H4'" "C4'" "C3'" 108.340 3.000
SCA "H4'" "C4'" "O4'" 109.470 3.000
SCA "C3'" "C4'" "O4'" 109.470 3.000
SCA "C4'" "C3'" "H3'" 108.340 3.000
SCA "C4'" "C3'" "O3'" 109.470 3.000
SCA "C4'" "C3'" "C2'" 111.000 3.000
SCA "H3'" "C3'" "O3'" 109.470 3.000
SCA "H3'" "C3'" "C2'" 108.340 3.000
SCA "O3'" "C3'" "C2'" 109.470 3.000
SCA "C3'" "O3'" P3 120.500 3.000
SCA "O3'" P3 O33 108.200 3.000
SCA "O3'" P3 O32 108.200 3.000
SCA "O3'" P3 O31 108.200 3.000
SCA O33 P3 O32 119.900 3.000
SCA O33 P3 O31 119.900 3.000
SCA O32 P3 O31 119.900 3.000
SCA "C3'" "C2'" "H2'" 108.340 3.000
SCA "C3'" "C2'" "O2'" 109.470 3.000
SCA "C3'" "C2'" "C1'" 111.000 3.000
SCA "H2'" "C2'" "O2'" 109.470 3.000
SCA "H2'" "C2'" "C1'" 108.340 3.000
SCA "O2'" "C2'" "C1'" 109.470 3.000
SCA "C2'" "O2'" "HO2'" 109.470 3.000
SCA "C4'" "O4'" "C1'" 111.800 3.000
SCA "O4'" "C1'" "H1'" 109.470 3.000
SCA "O4'" "C1'" N9 109.470 3.000
SCA "O4'" "C1'" "C2'" 109.470 3.000
SCA "H1'" "C1'" N9 109.470 3.000
SCA "H1'" "C1'" "C2'" 108.340 3.000
SCA N9 "C1'" "C2'" 109.470 3.000
SCA "C1'" N9 C4 126.000 3.000
SCA "C1'" N9 C8 126.000 3.000
SCA C4 N9 C8 108.000 3.000
SCA N9 C4 N3 132.000 3.000
SCA N9 C4 C5 108.000 3.000
SCA N3 C4 C5 120.000 3.000
SCA C4 N3 C2 120.000 3.000
SCA N3 C2 H2 120.000 3.000
SCA N3 C2 N1 120.000 3.000
SCA H2 C2 N1 120.000 3.000
SCA C2 N1 C6 120.000 3.000
SCA N1 C6 N6 120.000 3.000
SCA N1 C6 C5 120.000 3.000
SCA N6 C6 C5 120.000 3.000
SCA C6 N6 HN62 120.000 3.000
SCA C6 N6 HN61 120.000 3.000
SCA HN62 N6 HN61 120.000 3.000
SCA C6 C5 N7 132.000 3.000
SCA C6 C5 C4 120.000 3.000
SCA N7 C5 C4 108.000 3.000
SCA C5 N7 C8 108.000 3.000
SCA N7 C8 H8 126.000 3.000
SCA N7 C8 N9 108.000 3.000
SCA H8 C8 N9 126.000 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
SCA var_1 OS5 CS4 CS3 CS2 -0.028 20.000 3
SCA var_2 CS4 CS3 CS2 CS1 179.998 20.000 3
SCA var_3 CS3 CS2 CS1 S -179.992 20.000 3
SCA var_4 CS2 CS1 S CP1 -180.000 20.000 1
SCA var_5 CS1 S CP1 CP2 179.956 20.000 1
SCA var_6 S CP1 CP2 NP1 179.989 20.000 3
SCA var_7 CP1 CP2 NP1 CP3 -179.956 20.000 3
SCA CONST_1 CP2 NP1 CP3 CP4 180.000 0.000 0
SCA var_8 NP1 CP3 CP4 CP5 179.984 20.000 3
SCA var_9 CP3 CP4 CP5 NP2 -179.973 20.000 3
SCA var_10 CP4 CP5 NP2 CP6 -179.976 20.000 3
SCA CONST_2 CP5 NP2 CP6 CP7 180.000 0.000 0
SCA var_11 NP2 CP6 CP7 CPA 70.804 20.000 3
SCA var_12 CP6 CP7 OP3 HO3 -59.978 20.000 1
SCA var_13 CP6 CP7 CPA CPB 54.111 20.000 1
SCA var_14 CP7 CPA CP9 H91 66.930 20.000 1
SCA var_15 CP7 CPA CP8 H81 -56.158 20.000 1
SCA var_16 CP7 CPA CPB O7 -179.957 20.000 1
SCA var_17 CPA CPB O7 P2 -179.980 20.000 1
SCA var_18 CPB O7 P2 O6 179.985 20.000 1
SCA var_19 O7 P2 O6 P1 179.977 20.000 1
SCA var_20 P2 O6 P1 "O5'" 179.974 20.000 1
SCA var_21 O6 P1 "O5'" "C5'" -179.988 20.000 1
SCA var_22 P1 "O5'" "C5'" "C4'" 179.987 20.000 1
SCA var_23 "O5'" "C5'" "C4'" "O4'" 61.690 20.000 3
SCA var_24 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
SCA var_25 "C4'" "C3'" "O3'" P3 -123.767 20.000 1
SCA var_26 "C3'" "O3'" P3 O31 60.008 20.000 1
SCA var_27 "C4'" "C3'" "C2'" "O2'" -150.000 20.000 3
SCA var_28 "C3'" "C2'" "O2'" "HO2'" 174.137 20.000 1
SCA var_29 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
SCA var_30 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
SCA var_31 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
SCA var_32 "O4'" "C1'" N9 C4 -151.781 20.000 1
SCA CONST_3 "C1'" N9 C4 N3 0.000 0.000 0
SCA CONST_4 N9 C4 C5 C6 180.000 0.000 0
SCA CONST_5 N9 C4 N3 C2 180.000 0.000 0
SCA CONST_6 C4 N3 C2 N1 0.000 0.000 0
SCA CONST_7 N3 C2 N1 C6 0.000 0.000 0
SCA CONST_8 C2 N1 C6 C5 0.000 0.000 0
SCA CONST_9 N1 C6 N6 HN61 0.075 0.000 0
SCA CONST_10 N1 C6 C5 N7 180.000 0.000 0
SCA CONST_11 C6 C5 N7 C8 180.000 0.000 0
SCA CONST_12 C5 N7 C8 N9 0.000 0.000 0
SCA CONST_13 N7 C8 N9 "C1'" 180.000 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
SCA chir_01 "C1'" N9 "C2'" "O4'" negativ
SCA chir_02 "C2'" "C1'" "O2'" "C3'" positiv
SCA chir_03 "C3'" "C2'" "O3'" "C4'" positiv
SCA chir_04 "C4'" "C3'" "O4'" "C5'" positiv
SCA chir_05 CPA CPB CP7 CP9 negativ
SCA chir_06 CP7 CPA 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
SCA plan-1 C8 0.020
SCA plan-1 N9 0.020
SCA plan-1 N7 0.020
SCA plan-1 H8 0.020
SCA plan-1 C4 0.020
SCA plan-1 "C1'" 0.020
SCA plan-1 C5 0.020
SCA plan-1 N3 0.020
SCA plan-1 C2 0.020
SCA plan-1 N1 0.020
SCA plan-1 C6 0.020
SCA plan-1 H2 0.020
SCA plan-1 N6 0.020
SCA plan-1 HN62 0.020
SCA plan-1 HN61 0.020
SCA plan-2 N6 0.020
SCA plan-2 C6 0.020
SCA plan-2 HN61 0.020
SCA plan-2 HN62 0.020
SCA plan-3 CP6 0.020
SCA plan-3 CP7 0.020
SCA plan-3 OP2 0.020
SCA plan-3 NP2 0.020
SCA plan-3 HN2 0.020
SCA plan-4 NP2 0.020
SCA plan-4 CP6 0.020
SCA plan-4 CP5 0.020
SCA plan-4 HN2 0.020
SCA plan-5 CP3 0.020
SCA plan-5 CP4 0.020
SCA plan-5 OP1 0.020
SCA plan-5 NP1 0.020
SCA plan-5 HN1 0.020
SCA plan-6 NP1 0.020
SCA plan-6 CP3 0.020
SCA plan-6 CP2 0.020
SCA plan-6 HN1 0.020
SCA plan-7 CS1 0.020
SCA plan-7 S 0.020
SCA plan-7 OS1 0.020
SCA plan-7 CS2 0.020
SCA plan-8 CS4 0.020
SCA plan-8 CS3 0.020
SCA plan-8 OS4 0.020
SCA plan-8 OS5 0.020
# ------------------------------------------------------
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