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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
SCO SCO 'SUCCINAMIDE-COA ' non-polymer 91 55 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SCO
#
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
SCO O45 O OC -0.500 0.000 0.000 0.000
SCO C44 C C 0.000 -0.060 1.244 -0.115
SCO O44 O OC -0.500 0.905 1.876 -0.600
SCO C43 C CH2 0.000 -1.296 1.984 0.331
SCO H431 H H 0.000 -1.728 2.516 -0.519
SCO H432 H H 0.000 -1.030 2.700 1.111
SCO C42 C CH2 0.000 -2.317 0.985 0.880
SCO H421 H H 0.000 -1.883 0.453 1.730
SCO H422 H H 0.000 -2.581 0.269 0.100
SCO C41 C C 0.000 -3.552 1.723 1.326
SCO O41 O O 0.000 -3.611 2.929 1.215
SCO N31 N NH1 0.000 -4.591 1.044 1.849
SCO H31 H H 0.000 -4.542 0.039 1.942
SCO C32 C CH2 0.000 -5.793 1.761 2.282
SCO H321 H H 0.000 -6.225 2.293 1.432
SCO H322 H H 0.000 -5.527 2.478 3.062
SCO C33 C CH2 0.000 -6.814 0.763 2.833
SCO H331 H H 0.000 -6.380 0.231 3.682
SCO H332 H H 0.000 -7.078 0.046 2.052
SCO N34 N NH1 0.000 -8.014 1.481 3.265
SCO H34 H H 0.000 -8.063 2.485 3.172
SCO C25 C C 0.000 -9.054 0.802 3.788
SCO O12 O O 0.000 -8.995 -0.405 3.898
SCO C26 C CH2 0.000 -10.290 1.539 4.233
SCO H261 H H 0.000 -10.721 2.072 3.383
SCO H262 H H 0.000 -10.023 2.256 5.013
SCO C27 C CH2 0.000 -11.310 0.542 4.783
SCO H271 H H 0.000 -10.877 0.009 5.632
SCO H272 H H 0.000 -11.575 -0.174 4.002
SCO N8 N NH1 0.000 -12.511 1.260 5.217
SCO HN8 H H 0.000 -12.560 2.264 5.124
SCO C9 C C 0.000 -13.551 0.580 5.739
SCO O11 O O 0.000 -13.521 -0.631 5.788
SCO C15 C CH1 0.000 -14.753 1.325 6.262
SCO H15 H H 0.000 -14.421 2.132 6.930
SCO O10 O OH1 0.000 -15.595 0.424 6.983
SCO H10 H H 0.000 -15.886 -0.285 6.395
SCO C12 C CT 0.000 -15.531 1.923 5.088
SCO C13 C CH3 0.000 -14.681 2.994 4.404
SCO H133 H H 0.000 -15.261 3.491 3.670
SCO H132 H H 0.000 -14.349 3.696 5.124
SCO H131 H H 0.000 -13.843 2.540 3.942
SCO C14 C CH3 0.000 -16.827 2.552 5.603
SCO H143 H H 0.000 -16.596 3.360 6.248
SCO H142 H H 0.000 -17.399 2.907 4.785
SCO H141 H H 0.000 -17.387 1.826 6.135
SCO C11 C CH2 0.000 -15.867 0.818 4.082
SCO H111 H H 0.000 -16.473 0.053 4.572
SCO H112 H H 0.000 -14.942 0.368 3.715
SCO "O6'" O O2 0.000 -16.595 1.377 2.987
SCO P2 P P 0.000 -16.910 0.166 1.974
SCO "O4'" O OP -0.500 -15.637 -0.436 1.508
SCO "O5'" O OP -0.500 -17.718 -0.863 2.672
SCO "O3'" O O2 0.000 -17.734 0.726 0.709
SCO P1 P P 0.000 -18.015 -0.530 -0.256
SCO "O1'" O OP -0.500 -16.725 -1.121 -0.687
SCO "O2'" O OP -0.500 -18.805 -1.549 0.476
SCO O5 O O2 0.000 -18.839 -0.040 -1.549
SCO "C5'" C CH2 0.000 -19.056 -1.194 -2.364
SCO HC51 H H 0.000 -19.625 -1.935 -1.798
SCO HC52 H H 0.000 -18.094 -1.619 -2.654
SCO "C4'" C CH1 0.000 -19.839 -0.796 -3.616
SCO HC4 H H 0.000 -20.804 -0.355 -3.329
SCO "C3'" C CH1 0.000 -20.072 -2.032 -4.504
SCO HC3 H H 0.000 -19.583 -2.915 -4.069
SCO O3 O O2 0.000 -21.470 -2.272 -4.682
SCO P3 P P 0.000 -21.749 -3.779 -4.188
SCO O9 O OP -0.666 -21.363 -3.911 -2.731
SCO O8 O OP -0.666 -20.929 -4.743 -5.017
SCO O7 O OP -0.666 -23.219 -4.098 -4.351
SCO "C2'" C CH1 0.000 -19.409 -1.655 -5.855
SCO "HC2'" H H 0.000 -18.394 -2.071 -5.923
SCO O2 O OH1 0.000 -20.214 -2.089 -6.954
SCO H02 H H 0.000 -19.830 -1.765 -7.781
SCO O4 O O2 0.000 -19.079 0.151 -4.385
SCO "C1'" C CH1 0.000 -19.369 -0.108 -5.776
SCO HC1 H H 0.000 -20.343 0.319 -6.054
SCO N9 N NR5 0.000 -18.308 0.427 -6.633
SCO C4 C CR56 0.000 -18.451 0.859 -7.927
SCO N3 N NRD6 0.000 -19.468 0.957 -8.778
SCO C2 C CR16 0.000 -19.284 1.435 -9.991
SCO HC2 H H 0.000 -20.133 1.497 -10.661
SCO C8 C CR15 0.000 -16.998 0.583 -6.292
SCO HC8 H H 0.000 -16.572 0.326 -5.330
SCO N7 N NRD5 0.000 -16.335 1.085 -7.293
SCO C5 C CR56 0.000 -17.175 1.284 -8.337
SCO C6 C CR6 0.000 -17.029 1.787 -9.640
SCO N1 N NRD6 0.000 -18.104 1.840 -10.421
SCO N6 N NH2 0.000 -15.797 2.215 -10.101
SCO HN62 H H 0.000 -14.979 2.172 -9.501
SCO HN61 H H 0.000 -15.696 2.577 -11.044
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
SCO O45 n/a C44 START
SCO C44 O45 C43 .
SCO O44 C44 . .
SCO C43 C44 C42 .
SCO H431 C43 . .
SCO H432 C43 . .
SCO C42 C43 C41 .
SCO H421 C42 . .
SCO H422 C42 . .
SCO C41 C42 N31 .
SCO O41 C41 . .
SCO N31 C41 C32 .
SCO H31 N31 . .
SCO C32 N31 C33 .
SCO H321 C32 . .
SCO H322 C32 . .
SCO C33 C32 N34 .
SCO H331 C33 . .
SCO H332 C33 . .
SCO N34 C33 C25 .
SCO H34 N34 . .
SCO C25 N34 C26 .
SCO O12 C25 . .
SCO C26 C25 C27 .
SCO H261 C26 . .
SCO H262 C26 . .
SCO C27 C26 N8 .
SCO H271 C27 . .
SCO H272 C27 . .
SCO N8 C27 C9 .
SCO HN8 N8 . .
SCO C9 N8 C15 .
SCO O11 C9 . .
SCO C15 C9 C12 .
SCO H15 C15 . .
SCO O10 C15 H10 .
SCO H10 O10 . .
SCO C12 C15 C11 .
SCO C13 C12 H131 .
SCO H133 C13 . .
SCO H132 C13 . .
SCO H131 C13 . .
SCO C14 C12 H141 .
SCO H143 C14 . .
SCO H142 C14 . .
SCO H141 C14 . .
SCO C11 C12 "O6'" .
SCO H111 C11 . .
SCO H112 C11 . .
SCO "O6'" C11 P2 .
SCO P2 "O6'" "O3'" .
SCO "O4'" P2 . .
SCO "O5'" P2 . .
SCO "O3'" P2 P1 .
SCO P1 "O3'" O5 .
SCO "O1'" P1 . .
SCO "O2'" P1 . .
SCO O5 P1 "C5'" .
SCO "C5'" O5 "C4'" .
SCO HC51 "C5'" . .
SCO HC52 "C5'" . .
SCO "C4'" "C5'" O4 .
SCO HC4 "C4'" . .
SCO "C3'" "C4'" "C2'" .
SCO HC3 "C3'" . .
SCO O3 "C3'" P3 .
SCO P3 O3 O7 .
SCO O9 P3 . .
SCO O8 P3 . .
SCO O7 P3 . .
SCO "C2'" "C3'" O2 .
SCO "HC2'" "C2'" . .
SCO O2 "C2'" H02 .
SCO H02 O2 . .
SCO O4 "C4'" "C1'" .
SCO "C1'" O4 N9 .
SCO HC1 "C1'" . .
SCO N9 "C1'" C8 .
SCO C4 N9 N3 .
SCO N3 C4 C2 .
SCO C2 N3 HC2 .
SCO HC2 C2 . .
SCO C8 N9 N7 .
SCO HC8 C8 . .
SCO N7 C8 C5 .
SCO C5 N7 C6 .
SCO C6 C5 N6 .
SCO N1 C6 . .
SCO N6 C6 HN61 .
SCO HN62 N6 . .
SCO HN61 N6 . END
SCO N1 C2 . ADD
SCO C4 C5 . ADD
SCO "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
SCO N1 C2 double 1.337 0.020
SCO N1 C6 single 1.350 0.020
SCO C2 N3 single 1.337 0.020
SCO HC2 C2 single 1.083 0.020
SCO N3 C4 double 1.355 0.020
SCO C4 C5 single 1.490 0.020
SCO C4 N9 single 1.337 0.020
SCO C6 C5 double 1.490 0.020
SCO C5 N7 single 1.350 0.020
SCO N6 C6 single 1.355 0.020
SCO HN61 N6 single 1.010 0.020
SCO HN62 N6 single 1.010 0.020
SCO N7 C8 double 1.350 0.020
SCO C8 N9 single 1.337 0.020
SCO HC8 C8 single 1.083 0.020
SCO N9 "C1'" single 1.485 0.020
SCO "C1'" "C2'" single 1.524 0.020
SCO "C1'" O4 single 1.426 0.020
SCO HC1 "C1'" single 1.099 0.020
SCO O2 "C2'" single 1.432 0.020
SCO "C2'" "C3'" single 1.524 0.020
SCO "HC2'" "C2'" single 1.099 0.020
SCO H02 O2 single 0.967 0.020
SCO O3 "C3'" single 1.426 0.020
SCO "C3'" "C4'" single 1.524 0.020
SCO HC3 "C3'" single 1.099 0.020
SCO P3 O3 single 1.610 0.020
SCO O7 P3 deloc 1.510 0.020
SCO O8 P3 deloc 1.510 0.020
SCO O9 P3 deloc 1.510 0.020
SCO O4 "C4'" single 1.426 0.020
SCO "C4'" "C5'" single 1.524 0.020
SCO HC4 "C4'" single 1.099 0.020
SCO "C5'" O5 single 1.426 0.020
SCO HC51 "C5'" single 1.092 0.020
SCO HC52 "C5'" single 1.092 0.020
SCO O5 P1 single 1.610 0.020
SCO "O1'" P1 deloc 1.510 0.020
SCO "O2'" P1 deloc 1.510 0.020
SCO P1 "O3'" single 1.610 0.020
SCO "O3'" P2 single 1.610 0.020
SCO "O4'" P2 deloc 1.510 0.020
SCO "O5'" P2 deloc 1.510 0.020
SCO P2 "O6'" single 1.610 0.020
SCO "O6'" C11 single 1.426 0.020
SCO C11 C12 single 1.524 0.020
SCO H111 C11 single 1.092 0.020
SCO H112 C11 single 1.092 0.020
SCO C13 C12 single 1.524 0.020
SCO C14 C12 single 1.524 0.020
SCO C12 C15 single 1.524 0.020
SCO H131 C13 single 1.059 0.020
SCO H132 C13 single 1.059 0.020
SCO H133 C13 single 1.059 0.020
SCO H141 C14 single 1.059 0.020
SCO H142 C14 single 1.059 0.020
SCO H143 C14 single 1.059 0.020
SCO O10 C15 single 1.432 0.020
SCO C15 C9 single 1.500 0.020
SCO H15 C15 single 1.099 0.020
SCO H10 O10 single 0.967 0.020
SCO O11 C9 double 1.220 0.020
SCO C9 N8 single 1.330 0.020
SCO N8 C27 single 1.450 0.020
SCO HN8 N8 single 1.010 0.020
SCO C27 C26 single 1.524 0.020
SCO H271 C27 single 1.092 0.020
SCO H272 C27 single 1.092 0.020
SCO C26 C25 single 1.510 0.020
SCO H261 C26 single 1.092 0.020
SCO H262 C26 single 1.092 0.020
SCO O12 C25 double 1.220 0.020
SCO C25 N34 single 1.330 0.020
SCO N34 C33 single 1.450 0.020
SCO H34 N34 single 1.010 0.020
SCO C33 C32 single 1.524 0.020
SCO H331 C33 single 1.092 0.020
SCO H332 C33 single 1.092 0.020
SCO C32 N31 single 1.450 0.020
SCO H321 C32 single 1.092 0.020
SCO H322 C32 single 1.092 0.020
SCO N31 C41 single 1.330 0.020
SCO H31 N31 single 1.010 0.020
SCO C41 C42 single 1.510 0.020
SCO C42 C43 single 1.524 0.020
SCO H421 C42 single 1.092 0.020
SCO H422 C42 single 1.092 0.020
SCO O41 C41 double 1.220 0.020
SCO C43 C44 single 1.510 0.020
SCO H431 C43 single 1.092 0.020
SCO H432 C43 single 1.092 0.020
SCO O44 C44 deloc 1.250 0.020
SCO C44 O45 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
SCO O45 C44 O44 123.000 3.000
SCO O45 C44 C43 118.500 3.000
SCO O44 C44 C43 118.500 3.000
SCO C44 C43 H431 109.470 3.000
SCO C44 C43 H432 109.470 3.000
SCO C44 C43 C42 109.470 3.000
SCO H431 C43 H432 107.900 3.000
SCO H431 C43 C42 109.470 3.000
SCO H432 C43 C42 109.470 3.000
SCO C43 C42 H421 109.470 3.000
SCO C43 C42 H422 109.470 3.000
SCO C43 C42 C41 109.470 3.000
SCO H421 C42 H422 107.900 3.000
SCO H421 C42 C41 109.470 3.000
SCO H422 C42 C41 109.470 3.000
SCO C42 C41 O41 120.500 3.000
SCO C42 C41 N31 116.500 3.000
SCO O41 C41 N31 123.000 3.000
SCO C41 N31 H31 120.000 3.000
SCO C41 N31 C32 121.500 3.000
SCO H31 N31 C32 118.500 3.000
SCO N31 C32 H321 109.470 3.000
SCO N31 C32 H322 109.470 3.000
SCO N31 C32 C33 112.000 3.000
SCO H321 C32 H322 107.900 3.000
SCO H321 C32 C33 109.470 3.000
SCO H322 C32 C33 109.470 3.000
SCO C32 C33 H331 109.470 3.000
SCO C32 C33 H332 109.470 3.000
SCO C32 C33 N34 112.000 3.000
SCO H331 C33 H332 107.900 3.000
SCO H331 C33 N34 109.470 3.000
SCO H332 C33 N34 109.470 3.000
SCO C33 N34 H34 118.500 3.000
SCO C33 N34 C25 121.500 3.000
SCO H34 N34 C25 120.000 3.000
SCO N34 C25 O12 123.000 3.000
SCO N34 C25 C26 116.500 3.000
SCO O12 C25 C26 120.500 3.000
SCO C25 C26 H261 109.470 3.000
SCO C25 C26 H262 109.470 3.000
SCO C25 C26 C27 109.470 3.000
SCO H261 C26 H262 107.900 3.000
SCO H261 C26 C27 109.470 3.000
SCO H262 C26 C27 109.470 3.000
SCO C26 C27 H271 109.470 3.000
SCO C26 C27 H272 109.470 3.000
SCO C26 C27 N8 112.000 3.000
SCO H271 C27 H272 107.900 3.000
SCO H271 C27 N8 109.470 3.000
SCO H272 C27 N8 109.470 3.000
SCO C27 N8 HN8 118.500 3.000
SCO C27 N8 C9 121.500 3.000
SCO HN8 N8 C9 120.000 3.000
SCO N8 C9 O11 123.000 3.000
SCO N8 C9 C15 116.500 3.000
SCO O11 C9 C15 120.500 3.000
SCO C9 C15 H15 108.810 3.000
SCO C9 C15 O10 109.470 3.000
SCO C9 C15 C12 109.470 3.000
SCO H15 C15 O10 109.470 3.000
SCO H15 C15 C12 108.340 3.000
SCO O10 C15 C12 109.470 3.000
SCO C15 O10 H10 109.470 3.000
SCO C15 C12 C13 111.000 3.000
SCO C15 C12 C14 111.000 3.000
SCO C15 C12 C11 111.000 3.000
SCO C13 C12 C14 111.000 3.000
SCO C13 C12 C11 111.000 3.000
SCO C14 C12 C11 111.000 3.000
SCO C12 C13 H133 109.470 3.000
SCO C12 C13 H132 109.470 3.000
SCO C12 C13 H131 109.470 3.000
SCO H133 C13 H132 109.470 3.000
SCO H133 C13 H131 109.470 3.000
SCO H132 C13 H131 109.470 3.000
SCO C12 C14 H143 109.470 3.000
SCO C12 C14 H142 109.470 3.000
SCO C12 C14 H141 109.470 3.000
SCO H143 C14 H142 109.470 3.000
SCO H143 C14 H141 109.470 3.000
SCO H142 C14 H141 109.470 3.000
SCO C12 C11 H111 109.470 3.000
SCO C12 C11 H112 109.470 3.000
SCO C12 C11 "O6'" 109.500 3.000
SCO H111 C11 H112 107.900 3.000
SCO H111 C11 "O6'" 109.470 3.000
SCO H112 C11 "O6'" 109.470 3.000
SCO C11 "O6'" P2 120.500 3.000
SCO "O6'" P2 "O4'" 108.200 3.000
SCO "O6'" P2 "O5'" 108.200 3.000
SCO "O6'" P2 "O3'" 102.600 3.000
SCO "O4'" P2 "O5'" 119.900 3.000
SCO "O4'" P2 "O3'" 108.200 3.000
SCO "O5'" P2 "O3'" 108.200 3.000
SCO P2 "O3'" P1 120.500 3.000
SCO "O3'" P1 "O1'" 108.200 3.000
SCO "O3'" P1 "O2'" 108.200 3.000
SCO "O3'" P1 O5 102.600 3.000
SCO "O1'" P1 "O2'" 119.900 3.000
SCO "O1'" P1 O5 108.200 3.000
SCO "O2'" P1 O5 108.200 3.000
SCO P1 O5 "C5'" 120.500 3.000
SCO O5 "C5'" HC51 109.470 3.000
SCO O5 "C5'" HC52 109.470 3.000
SCO O5 "C5'" "C4'" 109.470 3.000
SCO HC51 "C5'" HC52 107.900 3.000
SCO HC51 "C5'" "C4'" 109.470 3.000
SCO HC52 "C5'" "C4'" 109.470 3.000
SCO "C5'" "C4'" HC4 108.340 3.000
SCO "C5'" "C4'" "C3'" 111.000 3.000
SCO "C5'" "C4'" O4 109.470 3.000
SCO HC4 "C4'" "C3'" 108.340 3.000
SCO HC4 "C4'" O4 109.470 3.000
SCO "C3'" "C4'" O4 109.470 3.000
SCO "C4'" "C3'" HC3 108.340 3.000
SCO "C4'" "C3'" O3 109.470 3.000
SCO "C4'" "C3'" "C2'" 111.000 3.000
SCO HC3 "C3'" O3 109.470 3.000
SCO HC3 "C3'" "C2'" 108.340 3.000
SCO O3 "C3'" "C2'" 109.470 3.000
SCO "C3'" O3 P3 120.500 3.000
SCO O3 P3 O9 108.200 3.000
SCO O3 P3 O8 108.200 3.000
SCO O3 P3 O7 108.200 3.000
SCO O9 P3 O8 119.900 3.000
SCO O9 P3 O7 119.900 3.000
SCO O8 P3 O7 119.900 3.000
SCO "C3'" "C2'" "HC2'" 108.340 3.000
SCO "C3'" "C2'" O2 109.470 3.000
SCO "C3'" "C2'" "C1'" 111.000 3.000
SCO "HC2'" "C2'" O2 109.470 3.000
SCO "HC2'" "C2'" "C1'" 108.340 3.000
SCO O2 "C2'" "C1'" 109.470 3.000
SCO "C2'" O2 H02 109.470 3.000
SCO "C4'" O4 "C1'" 111.800 3.000
SCO O4 "C1'" HC1 109.470 3.000
SCO O4 "C1'" N9 109.470 3.000
SCO O4 "C1'" "C2'" 109.470 3.000
SCO HC1 "C1'" N9 109.470 3.000
SCO HC1 "C1'" "C2'" 108.340 3.000
SCO N9 "C1'" "C2'" 109.470 3.000
SCO "C1'" N9 C4 126.000 3.000
SCO "C1'" N9 C8 126.000 3.000
SCO C4 N9 C8 108.000 3.000
SCO N9 C4 N3 132.000 3.000
SCO N9 C4 C5 108.000 3.000
SCO N3 C4 C5 120.000 3.000
SCO C4 N3 C2 120.000 3.000
SCO N3 C2 HC2 120.000 3.000
SCO N3 C2 N1 120.000 3.000
SCO HC2 C2 N1 120.000 3.000
SCO N9 C8 HC8 126.000 3.000
SCO N9 C8 N7 108.000 3.000
SCO HC8 C8 N7 126.000 3.000
SCO C8 N7 C5 108.000 3.000
SCO N7 C5 C6 132.000 3.000
SCO N7 C5 C4 108.000 3.000
SCO C6 C5 C4 120.000 3.000
SCO C5 C6 N1 120.000 3.000
SCO C5 C6 N6 120.000 3.000
SCO N1 C6 N6 120.000 3.000
SCO C6 N1 C2 120.000 3.000
SCO C6 N6 HN62 120.000 3.000
SCO C6 N6 HN61 120.000 3.000
SCO 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
SCO var_1 O45 C44 C43 C42 0.011 20.000 3
SCO var_2 C44 C43 C42 C41 -179.999 20.000 3
SCO var_3 C43 C42 C41 N31 -179.939 20.000 3
SCO CONST_1 C42 C41 N31 C32 180.000 0.000 0
SCO var_4 C41 N31 C32 C33 179.963 20.000 3
SCO var_5 N31 C32 C33 N34 179.993 20.000 3
SCO var_6 C32 C33 N34 C25 179.999 20.000 3
SCO CONST_2 C33 N34 C25 C26 180.000 0.000 0
SCO var_7 N34 C25 C26 C27 179.976 20.000 3
SCO var_8 C25 C26 C27 N8 179.968 20.000 3
SCO var_9 C26 C27 N8 C9 -179.985 20.000 3
SCO CONST_3 C27 N8 C9 C15 180.000 0.000 0
SCO var_10 N8 C9 C15 C12 70.839 20.000 3
SCO var_11 C9 C15 O10 H10 -60.015 20.000 1
SCO var_12 C9 C15 C12 C11 54.137 20.000 1
SCO var_13 C15 C12 C13 H131 66.978 20.000 1
SCO var_14 C15 C12 C14 H141 -56.121 20.000 1
SCO var_15 C15 C12 C11 "O6'" 179.970 20.000 1
SCO var_16 C12 C11 "O6'" P2 179.939 20.000 1
SCO var_17 C11 "O6'" P2 "O3'" 179.974 20.000 1
SCO var_18 "O6'" P2 "O3'" P1 -179.970 20.000 1
SCO var_19 P2 "O3'" P1 O5 -179.980 20.000 1
SCO var_20 "O3'" P1 O5 "C5'" -179.987 20.000 1
SCO var_21 P1 O5 "C5'" "C4'" 179.994 20.000 1
SCO var_22 O5 "C5'" "C4'" O4 61.669 20.000 3
SCO var_23 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
SCO var_24 "C4'" "C3'" O3 P3 -123.839 20.000 1
SCO var_25 "C3'" O3 P3 O7 179.973 20.000 1
SCO var_26 "C4'" "C3'" "C2'" O2 -150.000 20.000 3
SCO var_27 "C3'" "C2'" O2 H02 174.165 20.000 1
SCO var_28 "C5'" "C4'" O4 "C1'" 150.000 20.000 1
SCO var_29 "C4'" O4 "C1'" N9 -150.000 20.000 1
SCO var_30 O4 "C1'" "C2'" "C3'" 30.000 20.000 3
SCO var_31 O4 "C1'" N9 C8 28.540 20.000 1
SCO CONST_4 "C1'" N9 C4 N3 0.000 0.000 0
SCO CONST_5 N9 C4 C5 N7 0.000 0.000 0
SCO CONST_6 N9 C4 N3 C2 180.000 0.000 0
SCO CONST_7 C4 N3 C2 N1 0.000 0.000 0
SCO CONST_8 "C1'" N9 C8 N7 180.000 0.000 0
SCO CONST_9 N9 C8 N7 C5 0.000 0.000 0
SCO CONST_10 C8 N7 C5 C6 180.000 0.000 0
SCO CONST_11 N7 C5 C6 N6 0.000 0.000 0
SCO CONST_12 C5 C6 N1 C2 0.000 0.000 0
SCO CONST_13 C6 N1 C2 N3 0.000 0.000 0
SCO CONST_14 C5 C6 N6 HN61 179.962 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
SCO chir_01 "C1'" N9 "C2'" O4 negativ
SCO chir_02 "C2'" "C1'" O2 "C3'" positiv
SCO chir_03 "C3'" "C2'" O3 "C4'" positiv
SCO chir_04 "C4'" "C3'" O4 "C5'" positiv
SCO chir_05 C12 C11 C13 C14 negativ
SCO chir_06 C15 C12 O10 C9 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
SCO plan-1 N1 0.020
SCO plan-1 C2 0.020
SCO plan-1 C6 0.020
SCO plan-1 N3 0.020
SCO plan-1 HC2 0.020
SCO plan-1 C4 0.020
SCO plan-1 C5 0.020
SCO plan-1 N9 0.020
SCO plan-1 N7 0.020
SCO plan-1 C8 0.020
SCO plan-1 N6 0.020
SCO plan-1 HC8 0.020
SCO plan-1 "C1'" 0.020
SCO plan-1 HN62 0.020
SCO plan-1 HN61 0.020
SCO plan-2 N6 0.020
SCO plan-2 C6 0.020
SCO plan-2 HN61 0.020
SCO plan-2 HN62 0.020
SCO plan-3 C9 0.020
SCO plan-3 C15 0.020
SCO plan-3 O11 0.020
SCO plan-3 N8 0.020
SCO plan-3 HN8 0.020
SCO plan-4 N8 0.020
SCO plan-4 C9 0.020
SCO plan-4 C27 0.020
SCO plan-4 HN8 0.020
SCO plan-5 C25 0.020
SCO plan-5 C26 0.020
SCO plan-5 O12 0.020
SCO plan-5 N34 0.020
SCO plan-5 H34 0.020
SCO plan-6 N34 0.020
SCO plan-6 C25 0.020
SCO plan-6 C33 0.020
SCO plan-6 H34 0.020
SCO plan-7 N31 0.020
SCO plan-7 C32 0.020
SCO plan-7 C41 0.020
SCO plan-7 H31 0.020
SCO plan-8 C41 0.020
SCO plan-8 N31 0.020
SCO plan-8 C42 0.020
SCO plan-8 O41 0.020
SCO plan-8 H31 0.020
SCO plan-9 C44 0.020
SCO plan-9 C43 0.020
SCO plan-9 O44 0.020
SCO plan-9 O45 0.020
# ------------------------------------------------------
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