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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
LVS LVS '4-IODO-3-NITROPHENYL ACETYL-LEUCINYL' non-polymer 85 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LVS
#
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
LVS I I I 0.000 0.000 0.000 0.000
LVS C9 C CR6 0.000 -0.102 -1.901 0.865
LVS C8 C CR6 0.000 1.047 -2.637 1.153
LVS O5 O OH1 0.000 2.286 -2.132 0.879
LVS HO5 H H 0.000 2.288 -1.744 -0.007
LVS C7 C CR6 0.000 0.938 -3.904 1.729
LVS N4 N N 1.000 2.097 -4.671 2.032
LVS O4 O O -1.000 1.955 -5.803 2.549
LVS O3 O O 0.000 3.226 -4.190 1.773
LVS C6 C CR16 0.000 -0.319 -4.433 2.016
LVS HC6 H H 0.000 -0.409 -5.416 2.462
LVS C10 C CR16 0.000 -1.360 -2.431 1.153
LVS H10 H H 0.000 -2.255 -1.863 0.931
LVS C5 C CR6 0.000 -1.455 -3.692 1.724
LVS C4 C CH2 0.000 -2.814 -4.265 2.034
LVS HC41 H H 0.000 -2.743 -5.350 1.929
LVS HC42 H H 0.000 -3.512 -3.874 1.292
LVS C3 C C 0.000 -3.307 -3.921 3.427
LVS O6 O O 0.000 -2.715 -4.241 4.453
LVS N1 N NH1 0.000 -4.503 -3.214 3.386
LVS HN1 H H 0.000 -4.910 -3.002 2.486
LVS CA1 C CH1 0.000 -5.186 -2.772 4.574
LVS HA1 H H 0.000 -4.954 -3.461 5.398
LVS CB1 C CH2 0.000 -4.782 -1.349 4.981
LVS HB11 H H 0.000 -3.706 -1.369 5.169
LVS HB12 H H 0.000 -5.309 -1.126 5.911
LVS CG1 C CH1 0.000 -5.101 -0.262 3.934
LVS HG1 H H 0.000 -4.837 0.716 4.361
LVS CD2 C CH3 0.000 -4.312 -0.450 2.638
LVS HD23 H H 0.000 -4.620 0.273 1.927
LVS HD22 H H 0.000 -3.277 -0.333 2.833
LVS HD21 H H 0.000 -4.490 -1.421 2.253
LVS CD1 C CH3 0.000 -6.601 -0.263 3.629
LVS HD13 H H 0.000 -6.877 -1.197 3.211
LVS HD12 H H 0.000 -7.145 -0.103 4.524
LVS HD11 H H 0.000 -6.823 0.510 2.939
LVS C1 C C 0.000 -6.683 -2.831 4.280
LVS O1 O O 0.000 -7.136 -3.120 3.175
LVS N2 N NH1 0.000 -7.451 -2.573 5.411
LVS HN2 H H 0.000 -6.974 -2.344 6.271
LVS CA2 C CH1 0.000 -8.889 -2.616 5.418
LVS HA2 H H 0.000 -9.230 -3.366 4.690
LVS CB2 C CH2 0.000 -9.453 -2.966 6.802
LVS HB21 H H 0.000 -9.103 -2.193 7.488
LVS HB22 H H 0.000 -9.017 -3.927 7.084
LVS CG2 C CH1 0.000 -10.991 -3.058 6.869
LVS HG2 H H 0.000 -11.273 -3.384 7.880
LVS CD4 C CH3 0.000 -11.668 -1.716 6.590
LVS HD43 H H 0.000 -12.719 -1.846 6.574
LVS HD42 H H 0.000 -11.410 -1.024 7.350
LVS HD41 H H 0.000 -11.346 -1.344 5.651
LVS CD3 C CH3 0.000 -11.490 -4.106 5.870
LVS HD33 H H 0.000 -11.231 -3.810 4.886
LVS HD32 H H 0.000 -11.043 -5.042 6.084
LVS HD31 H H 0.000 -12.544 -4.194 5.945
LVS C2 C C 0.000 -9.381 -1.238 4.982
LVS O2 O O 0.000 -8.798 -0.197 5.272
LVS N3 N NH1 0.000 -10.520 -1.318 4.190
LVS HN3 H H 0.000 -10.920 -2.229 4.015
LVS CA3 C CH1 0.000 -11.159 -0.164 3.605
LVS HA3 H H 0.000 -10.399 0.605 3.407
LVS CB3 C CH2 0.000 -11.866 -0.518 2.286
LVS HB31 H H 0.000 -12.385 0.384 1.956
LVS HB32 H H 0.000 -12.599 -1.292 2.522
LVS CG3 C CH1 0.000 -10.932 -1.017 1.163
LVS HG3 H H 0.000 -11.536 -1.187 0.261
LVS CD6 C CH3 0.000 -10.297 -2.349 1.574
LVS HD63 H H 0.000 -9.678 -2.704 0.790
LVS HD62 H H 0.000 -9.714 -2.209 2.447
LVS HD61 H H 0.000 -11.059 -3.059 1.769
LVS CD5 C CH3 0.000 -9.834 -0.009 0.823
LVS HD53 H H 0.000 -9.303 0.246 1.703
LVS HD52 H H 0.000 -9.167 -0.435 0.120
LVS HD51 H H 0.000 -10.271 0.864 0.410
LVS CS C C1 0.000 -12.146 0.369 4.610
LVS HCS H H 0.000 -12.983 -0.251 4.886
LVS "C2'" C C1 0.000 -12.034 1.577 5.177
LVS "H2'" H H 0.000 -11.218 2.236 4.933
LVS S S ST 0.000 -13.242 2.036 6.311
LVS "O1'" O OS 0.000 -14.514 2.190 5.623
LVS "O2'" O OS 0.000 -13.146 1.187 7.487
LVS "C1'" C CH3 0.000 -12.717 3.661 6.801
LVS "H1'3" H H 0.000 -13.464 4.386 6.566
LVS "H1'2" H H 0.000 -12.536 3.699 7.852
LVS "H1'1" H H 0.000 -11.817 3.935 6.298
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
LVS I n/a C9 START
LVS C9 I C10 .
LVS C8 C9 C7 .
LVS O5 C8 HO5 .
LVS HO5 O5 . .
LVS C7 C8 C6 .
LVS N4 C7 O3 .
LVS O4 N4 . .
LVS O3 N4 . .
LVS C6 C7 HC6 .
LVS HC6 C6 . .
LVS C10 C9 C5 .
LVS H10 C10 . .
LVS C5 C10 C4 .
LVS C4 C5 C3 .
LVS HC41 C4 . .
LVS HC42 C4 . .
LVS C3 C4 N1 .
LVS O6 C3 . .
LVS N1 C3 CA1 .
LVS HN1 N1 . .
LVS CA1 N1 C1 .
LVS HA1 CA1 . .
LVS CB1 CA1 CG1 .
LVS HB11 CB1 . .
LVS HB12 CB1 . .
LVS CG1 CB1 CD1 .
LVS HG1 CG1 . .
LVS CD2 CG1 HD21 .
LVS HD23 CD2 . .
LVS HD22 CD2 . .
LVS HD21 CD2 . .
LVS CD1 CG1 HD11 .
LVS HD13 CD1 . .
LVS HD12 CD1 . .
LVS HD11 CD1 . .
LVS C1 CA1 N2 .
LVS O1 C1 . .
LVS N2 C1 CA2 .
LVS HN2 N2 . .
LVS CA2 N2 C2 .
LVS HA2 CA2 . .
LVS CB2 CA2 CG2 .
LVS HB21 CB2 . .
LVS HB22 CB2 . .
LVS CG2 CB2 CD3 .
LVS HG2 CG2 . .
LVS CD4 CG2 HD41 .
LVS HD43 CD4 . .
LVS HD42 CD4 . .
LVS HD41 CD4 . .
LVS CD3 CG2 HD31 .
LVS HD33 CD3 . .
LVS HD32 CD3 . .
LVS HD31 CD3 . .
LVS C2 CA2 N3 .
LVS O2 C2 . .
LVS N3 C2 CA3 .
LVS HN3 N3 . .
LVS CA3 N3 CS .
LVS HA3 CA3 . .
LVS CB3 CA3 CG3 .
LVS HB31 CB3 . .
LVS HB32 CB3 . .
LVS CG3 CB3 CD5 .
LVS HG3 CG3 . .
LVS CD6 CG3 HD61 .
LVS HD63 CD6 . .
LVS HD62 CD6 . .
LVS HD61 CD6 . .
LVS CD5 CG3 HD51 .
LVS HD53 CD5 . .
LVS HD52 CD5 . .
LVS HD51 CD5 . .
LVS CS CA3 "C2'" .
LVS HCS CS . .
LVS "C2'" CS S .
LVS "H2'" "C2'" . .
LVS S "C2'" "C1'" .
LVS "O1'" S . .
LVS "O2'" S . .
LVS "C1'" S "H1'1" .
LVS "H1'3" "C1'" . .
LVS "H1'2" "C1'" . .
LVS "H1'1" "C1'" . END
LVS 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
LVS CG1 CB1 single 1.524 0.020
LVS CB1 CA1 single 1.524 0.020
LVS HB11 CB1 single 1.092 0.020
LVS HB12 CB1 single 1.092 0.020
LVS CD1 CG1 single 1.524 0.020
LVS CD2 CG1 single 1.524 0.020
LVS HG1 CG1 single 1.099 0.020
LVS HD11 CD1 single 1.059 0.020
LVS HD12 CD1 single 1.059 0.020
LVS HD13 CD1 single 1.059 0.020
LVS HD21 CD2 single 1.059 0.020
LVS HD22 CD2 single 1.059 0.020
LVS HD23 CD2 single 1.059 0.020
LVS O1 C1 double 1.220 0.020
LVS C1 CA1 single 1.500 0.020
LVS N2 C1 single 1.330 0.020
LVS CA1 N1 single 1.450 0.020
LVS N1 C3 single 1.330 0.020
LVS HN1 N1 single 1.010 0.020
LVS HA1 CA1 single 1.099 0.020
LVS CA2 N2 single 1.450 0.020
LVS HN2 N2 single 1.010 0.020
LVS CB2 CA2 single 1.524 0.020
LVS C2 CA2 single 1.500 0.020
LVS HA2 CA2 single 1.099 0.020
LVS CG2 CB2 single 1.524 0.020
LVS HB21 CB2 single 1.092 0.020
LVS HB22 CB2 single 1.092 0.020
LVS CD3 CG2 single 1.524 0.020
LVS CD4 CG2 single 1.524 0.020
LVS HG2 CG2 single 1.099 0.020
LVS HD31 CD3 single 1.059 0.020
LVS HD32 CD3 single 1.059 0.020
LVS HD33 CD3 single 1.059 0.020
LVS HD41 CD4 single 1.059 0.020
LVS HD42 CD4 single 1.059 0.020
LVS HD43 CD4 single 1.059 0.020
LVS O2 C2 double 1.220 0.020
LVS N3 C2 single 1.330 0.020
LVS CA3 N3 single 1.450 0.020
LVS HN3 N3 single 1.010 0.020
LVS CS CA3 single 1.510 0.020
LVS CB3 CA3 single 1.524 0.020
LVS HA3 CA3 single 1.099 0.020
LVS "C2'" CS double 1.330 0.020
LVS HCS CS single 1.077 0.020
LVS CG3 CB3 single 1.524 0.020
LVS HB31 CB3 single 1.092 0.020
LVS HB32 CB3 single 1.092 0.020
LVS CD5 CG3 single 1.524 0.020
LVS CD6 CG3 single 1.524 0.020
LVS HG3 CG3 single 1.099 0.020
LVS HD51 CD5 single 1.059 0.020
LVS HD52 CD5 single 1.059 0.020
LVS HD53 CD5 single 1.059 0.020
LVS HD61 CD6 single 1.059 0.020
LVS HD62 CD6 single 1.059 0.020
LVS HD63 CD6 single 1.059 0.020
LVS "C1'" S single 1.662 0.020
LVS "H1'1" "C1'" single 1.059 0.020
LVS "H1'2" "C1'" single 1.059 0.020
LVS "H1'3" "C1'" single 1.059 0.020
LVS "O1'" S double 1.436 0.020
LVS "O2'" S double 1.436 0.020
LVS S "C2'" single 1.565 0.020
LVS "H2'" "C2'" single 1.077 0.020
LVS C3 C4 single 1.510 0.020
LVS O6 C3 double 1.220 0.020
LVS C4 C5 single 1.511 0.020
LVS HC41 C4 single 1.092 0.020
LVS HC42 C4 single 1.092 0.020
LVS C5 C6 double 1.390 0.020
LVS C5 C10 single 1.390 0.020
LVS C6 C7 single 1.390 0.020
LVS HC6 C6 single 1.083 0.020
LVS C7 C8 double 1.487 0.020
LVS N4 C7 single 1.400 0.020
LVS C8 C9 single 1.487 0.020
LVS O5 C8 single 1.362 0.020
LVS C10 C9 double 1.390 0.020
LVS C9 I single 2.090 0.020
LVS H10 C10 single 1.083 0.020
LVS O3 N4 double 1.220 0.020
LVS O4 N4 single 1.400 0.020
LVS HO5 O5 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
LVS I C9 C8 120.000 3.000
LVS I C9 C10 120.000 3.000
LVS C8 C9 C10 120.000 3.000
LVS C9 C8 O5 120.000 3.000
LVS C9 C8 C7 120.000 3.000
LVS O5 C8 C7 120.000 3.000
LVS C8 O5 HO5 109.470 3.000
LVS C8 C7 N4 120.000 3.000
LVS C8 C7 C6 120.000 3.000
LVS N4 C7 C6 120.000 3.000
LVS C7 N4 O4 120.000 3.000
LVS C7 N4 O3 120.000 3.000
LVS O4 N4 O3 120.000 3.000
LVS C7 C6 HC6 120.000 3.000
LVS C7 C6 C5 120.000 3.000
LVS HC6 C6 C5 120.000 3.000
LVS C9 C10 H10 120.000 3.000
LVS C9 C10 C5 120.000 3.000
LVS H10 C10 C5 120.000 3.000
LVS C10 C5 C4 120.000 3.000
LVS C10 C5 C6 120.000 3.000
LVS C4 C5 C6 120.000 3.000
LVS C5 C4 HC41 109.470 3.000
LVS C5 C4 HC42 109.470 3.000
LVS C5 C4 C3 109.470 3.000
LVS HC41 C4 HC42 107.900 3.000
LVS HC41 C4 C3 109.470 3.000
LVS HC42 C4 C3 109.470 3.000
LVS C4 C3 O6 120.500 3.000
LVS C4 C3 N1 116.500 3.000
LVS O6 C3 N1 123.000 3.000
LVS C3 N1 HN1 120.000 3.000
LVS C3 N1 CA1 121.500 3.000
LVS HN1 N1 CA1 118.500 3.000
LVS N1 CA1 HA1 108.550 3.000
LVS N1 CA1 CB1 110.000 3.000
LVS N1 CA1 C1 111.600 3.000
LVS HA1 CA1 CB1 108.340 3.000
LVS HA1 CA1 C1 108.810 3.000
LVS CB1 CA1 C1 109.470 3.000
LVS CA1 CB1 HB11 109.470 3.000
LVS CA1 CB1 HB12 109.470 3.000
LVS CA1 CB1 CG1 111.000 3.000
LVS HB11 CB1 HB12 107.900 3.000
LVS HB11 CB1 CG1 109.470 3.000
LVS HB12 CB1 CG1 109.470 3.000
LVS CB1 CG1 HG1 108.340 3.000
LVS CB1 CG1 CD2 111.000 3.000
LVS CB1 CG1 CD1 111.000 3.000
LVS HG1 CG1 CD2 108.340 3.000
LVS HG1 CG1 CD1 108.340 3.000
LVS CD2 CG1 CD1 111.000 3.000
LVS CG1 CD2 HD23 109.470 3.000
LVS CG1 CD2 HD22 109.470 3.000
LVS CG1 CD2 HD21 109.470 3.000
LVS HD23 CD2 HD22 109.470 3.000
LVS HD23 CD2 HD21 109.470 3.000
LVS HD22 CD2 HD21 109.470 3.000
LVS CG1 CD1 HD13 109.470 3.000
LVS CG1 CD1 HD12 109.470 3.000
LVS CG1 CD1 HD11 109.470 3.000
LVS HD13 CD1 HD12 109.470 3.000
LVS HD13 CD1 HD11 109.470 3.000
LVS HD12 CD1 HD11 109.470 3.000
LVS CA1 C1 O1 120.500 3.000
LVS CA1 C1 N2 116.500 3.000
LVS O1 C1 N2 123.000 3.000
LVS C1 N2 HN2 120.000 3.000
LVS C1 N2 CA2 121.500 3.000
LVS HN2 N2 CA2 118.500 3.000
LVS N2 CA2 HA2 108.550 3.000
LVS N2 CA2 CB2 110.000 3.000
LVS N2 CA2 C2 111.600 3.000
LVS HA2 CA2 CB2 108.340 3.000
LVS HA2 CA2 C2 108.810 3.000
LVS CB2 CA2 C2 109.470 3.000
LVS CA2 CB2 HB21 109.470 3.000
LVS CA2 CB2 HB22 109.470 3.000
LVS CA2 CB2 CG2 111.000 3.000
LVS HB21 CB2 HB22 107.900 3.000
LVS HB21 CB2 CG2 109.470 3.000
LVS HB22 CB2 CG2 109.470 3.000
LVS CB2 CG2 HG2 108.340 3.000
LVS CB2 CG2 CD4 111.000 3.000
LVS CB2 CG2 CD3 111.000 3.000
LVS HG2 CG2 CD4 108.340 3.000
LVS HG2 CG2 CD3 108.340 3.000
LVS CD4 CG2 CD3 111.000 3.000
LVS CG2 CD4 HD43 109.470 3.000
LVS CG2 CD4 HD42 109.470 3.000
LVS CG2 CD4 HD41 109.470 3.000
LVS HD43 CD4 HD42 109.470 3.000
LVS HD43 CD4 HD41 109.470 3.000
LVS HD42 CD4 HD41 109.470 3.000
LVS CG2 CD3 HD33 109.470 3.000
LVS CG2 CD3 HD32 109.470 3.000
LVS CG2 CD3 HD31 109.470 3.000
LVS HD33 CD3 HD32 109.470 3.000
LVS HD33 CD3 HD31 109.470 3.000
LVS HD32 CD3 HD31 109.470 3.000
LVS CA2 C2 O2 120.500 3.000
LVS CA2 C2 N3 116.500 3.000
LVS O2 C2 N3 123.000 3.000
LVS C2 N3 HN3 120.000 3.000
LVS C2 N3 CA3 121.500 3.000
LVS HN3 N3 CA3 118.500 3.000
LVS N3 CA3 HA3 108.550 3.000
LVS N3 CA3 CB3 110.000 3.000
LVS N3 CA3 CS 111.600 3.000
LVS HA3 CA3 CB3 108.340 3.000
LVS HA3 CA3 CS 108.810 3.000
LVS CB3 CA3 CS 109.470 3.000
LVS CA3 CB3 HB31 109.470 3.000
LVS CA3 CB3 HB32 109.470 3.000
LVS CA3 CB3 CG3 111.000 3.000
LVS HB31 CB3 HB32 107.900 3.000
LVS HB31 CB3 CG3 109.470 3.000
LVS HB32 CB3 CG3 109.470 3.000
LVS CB3 CG3 HG3 108.340 3.000
LVS CB3 CG3 CD6 111.000 3.000
LVS CB3 CG3 CD5 111.000 3.000
LVS HG3 CG3 CD6 108.340 3.000
LVS HG3 CG3 CD5 108.340 3.000
LVS CD6 CG3 CD5 111.000 3.000
LVS CG3 CD6 HD63 109.470 3.000
LVS CG3 CD6 HD62 109.470 3.000
LVS CG3 CD6 HD61 109.470 3.000
LVS HD63 CD6 HD62 109.470 3.000
LVS HD63 CD6 HD61 109.470 3.000
LVS HD62 CD6 HD61 109.470 3.000
LVS CG3 CD5 HD53 109.470 3.000
LVS CG3 CD5 HD52 109.470 3.000
LVS CG3 CD5 HD51 109.470 3.000
LVS HD53 CD5 HD52 109.470 3.000
LVS HD53 CD5 HD51 109.470 3.000
LVS HD52 CD5 HD51 109.470 3.000
LVS CA3 CS HCS 120.000 3.000
LVS CA3 CS "C2'" 120.000 3.000
LVS HCS CS "C2'" 120.000 3.000
LVS CS "C2'" "H2'" 120.000 3.000
LVS CS "C2'" S 120.000 3.000
LVS "H2'" "C2'" S 120.000 3.000
LVS "C2'" S "O1'" 109.500 3.000
LVS "C2'" S "O2'" 109.500 3.000
LVS "C2'" S "C1'" 109.500 3.000
LVS "O1'" S "O2'" 109.500 3.000
LVS "O1'" S "C1'" 109.500 3.000
LVS "O2'" S "C1'" 109.500 3.000
LVS S "C1'" "H1'3" 109.500 3.000
LVS S "C1'" "H1'2" 109.500 3.000
LVS S "C1'" "H1'1" 109.500 3.000
LVS "H1'3" "C1'" "H1'2" 109.470 3.000
LVS "H1'3" "C1'" "H1'1" 109.470 3.000
LVS "H1'2" "C1'" "H1'1" 109.470 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
LVS CONST_1 I C9 C8 C7 180.000 0.000 0
LVS var_1 C9 C8 O5 HO5 -45.274 20.000 1
LVS CONST_2 C9 C8 C7 C6 0.000 0.000 0
LVS var_2 C8 C7 N4 O3 0.005 20.000 1
LVS CONST_3 C8 C7 C6 C5 0.000 0.000 0
LVS CONST_4 I C9 C10 C5 180.000 0.000 0
LVS CONST_5 C9 C10 C5 C4 180.000 0.000 0
LVS CONST_6 C10 C5 C6 C7 0.000 0.000 0
LVS var_3 C10 C5 C4 C3 -89.962 20.000 2
LVS var_4 C5 C4 C3 N1 120.244 20.000 3
LVS CONST_7 C4 C3 N1 CA1 180.000 0.000 0
LVS var_5 C3 N1 CA1 C1 -146.493 20.000 3
LVS var_6 N1 CA1 CB1 CG1 61.245 20.000 3
LVS var_7 CA1 CB1 CG1 CD1 57.965 20.000 3
LVS var_8 CB1 CG1 CD2 HD21 55.638 20.000 3
LVS var_9 CB1 CG1 CD1 HD11 177.733 20.000 3
LVS var_10 N1 CA1 C1 N2 173.009 20.000 3
LVS CONST_8 CA1 C1 N2 CA2 180.000 0.000 0
LVS var_11 C1 N2 CA2 C2 -86.530 20.000 3
LVS var_12 N2 CA2 CB2 CG2 -178.741 20.000 3
LVS var_13 CA2 CB2 CG2 CD3 57.947 20.000 3
LVS var_14 CB2 CG2 CD4 HD41 55.737 20.000 3
LVS var_15 CB2 CG2 CD3 HD31 177.803 20.000 3
LVS var_16 N2 CA2 C2 N3 142.999 20.000 3
LVS CONST_9 CA2 C2 N3 CA3 180.000 0.000 0
LVS var_17 C2 N3 CA3 CS -87.826 20.000 3
LVS var_18 N3 CA3 CB3 CG3 -62.808 20.000 3
LVS var_19 CA3 CB3 CG3 CD5 -57.333 20.000 3
LVS var_20 CB3 CG3 CD6 HD61 58.371 20.000 3
LVS var_21 CB3 CG3 CD5 HD51 -65.606 20.000 3
LVS var_22 N3 CA3 CS "C2'" 115.740 20.000 1
LVS CONST_10 CA3 CS "C2'" S -179.813 0.000 0
LVS var_23 CS "C2'" S "C1'" 179.978 20.000 1
LVS var_24 "C2'" S "C1'" "H1'1" -0.419 20.000 1
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
LVS chir_01 CG1 CB1 CD1 CD2 positiv
LVS chir_02 CA1 CB1 C1 N1 negativ
LVS chir_03 CA2 N2 CB2 C2 negativ
LVS chir_04 CG2 CB2 CD3 CD4 positiv
LVS chir_05 CA3 N3 CS CB3 positiv
LVS chir_06 CG3 CB3 CD5 CD6 negativ
LVS chir_07 S "C1'" "O1'" "O2'" 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
LVS plan-1 C1 0.020
LVS plan-1 O1 0.020
LVS plan-1 CA1 0.020
LVS plan-1 N2 0.020
LVS plan-1 HN2 0.020
LVS plan-2 N1 0.020
LVS plan-2 CA1 0.020
LVS plan-2 C3 0.020
LVS plan-2 HN1 0.020
LVS plan-3 N2 0.020
LVS plan-3 C1 0.020
LVS plan-3 CA2 0.020
LVS plan-3 HN2 0.020
LVS plan-4 C2 0.020
LVS plan-4 CA2 0.020
LVS plan-4 O2 0.020
LVS plan-4 N3 0.020
LVS plan-4 HN3 0.020
LVS plan-5 N3 0.020
LVS plan-5 C2 0.020
LVS plan-5 CA3 0.020
LVS plan-5 HN3 0.020
LVS plan-6 CS 0.020
LVS plan-6 CA3 0.020
LVS plan-6 "C2'" 0.020
LVS plan-6 HCS 0.020
LVS plan-6 S 0.020
LVS plan-6 "H2'" 0.020
LVS plan-7 C3 0.020
LVS plan-7 N1 0.020
LVS plan-7 C4 0.020
LVS plan-7 O6 0.020
LVS plan-7 HN1 0.020
LVS plan-8 C5 0.020
LVS plan-8 C4 0.020
LVS plan-8 C6 0.020
LVS plan-8 C10 0.020
LVS plan-8 C7 0.020
LVS plan-8 C8 0.020
LVS plan-8 C9 0.020
LVS plan-8 HC6 0.020
LVS plan-8 N4 0.020
LVS plan-8 O5 0.020
LVS plan-8 I 0.020
LVS plan-8 H10 0.020
LVS plan-9 N4 0.020
LVS plan-9 C7 0.020
LVS plan-9 O3 0.020
LVS plan-9 O4 0.020
# ------------------------------------------------------
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