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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
SIB SIB '"(2S)-2-AMINO-4-({[(2S,3S,4R,5R)-3,4' peptide 44 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SIB
#
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
SIB N N NH2 0.000 0.000 0.000 0.000
SIB HN1 H H 0.000 0.956 0.053 -0.333
SIB HN2 H H 0.000 -0.427 0.819 0.418
SIB CA C CH1 0.000 -0.759 -1.252 -0.122
SIB HA H H 0.000 -0.985 -1.643 0.880
SIB CB C CH2 0.000 -2.065 -0.985 -0.873
SIB HB2 H H 0.000 -2.586 -1.929 -1.043
SIB HB3 H H 0.000 -1.843 -0.514 -1.833
SIB CG C CH2 0.000 -2.951 -0.055 -0.041
SIB HG2 H H 0.000 -2.428 0.888 0.130
SIB HG3 H H 0.000 -3.171 -0.527 0.919
SIB SD S S2 0.000 -4.499 0.261 -0.929
SIB "C5'" C CH2 0.000 -5.399 1.363 0.196
SIB "H5'1" H H 0.000 -4.814 2.270 0.361
SIB "H5'2" H H 0.000 -5.558 0.856 1.150
SIB "C4'" C CH1 0.000 -6.751 1.729 -0.420
SIB "H4'" H H 0.000 -6.603 2.153 -1.423
SIB "C3'" C CH1 0.000 -7.478 2.748 0.479
SIB "H3'" H H 0.000 -6.890 2.951 1.385
SIB "O3'" O OH1 0.000 -7.725 3.959 -0.239
SIB "HO3'" H H 0.000 -8.180 4.587 0.338
SIB "C2'" C CH1 0.000 -8.811 2.051 0.842
SIB "H2'" H H 0.000 -8.744 1.567 1.826
SIB "O2'" O OH1 0.000 -9.898 2.979 0.802
SIB "HO2'" H H 0.000 -9.748 3.679 1.452
SIB "C1'" C CH1 0.000 -8.943 0.996 -0.285
SIB "H1'" H H 0.000 -9.352 1.452 -1.197
SIB "O4'" O O2 0.000 -7.584 0.561 -0.499
SIB N9 N NR5 0.000 -9.781 -0.123 0.153
SIB C4 C CR56 0.000 -11.139 -0.217 0.021
SIB C5 C CR56 0.000 -11.499 -1.450 0.573
SIB N7 N NRD5 0.000 -10.365 -2.038 1.016
SIB C8 C CR15 0.000 -9.350 -1.259 0.770
SIB H8 H H 0.000 -8.320 -1.481 1.019
SIB N3 N NRD6 0.000 -12.086 0.573 -0.505
SIB C2 C CR16 0.000 -13.341 0.220 -0.501
SIB HC2 H H 0.000 -14.075 0.890 -0.932
SIB N1 N NR16 0.000 -13.758 -0.959 0.024
SIB HN10 H H 0.000 -14.769 -1.204 0.008
SIB C6 C CR6 0.000 -12.867 -1.819 0.567
SIB O6 O O 0.000 -13.232 -2.881 1.042
SIB C C C 0.000 0.059 -2.263 -0.883
SIB OXT O OC -0.500 -0.207 -3.482 -0.790
SIB O O OC -0.500 1.006 -1.884 -1.608
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
SIB N n/a CA START
SIB HN1 N . .
SIB HN2 N . .
SIB CA N C .
SIB HA CA . .
SIB CB CA CG .
SIB HB2 CB . .
SIB HB3 CB . .
SIB CG CB SD .
SIB HG2 CG . .
SIB HG3 CG . .
SIB SD CG "C5'" .
SIB "C5'" SD "C4'" .
SIB "H5'1" "C5'" . .
SIB "H5'2" "C5'" . .
SIB "C4'" "C5'" "C3'" .
SIB "H4'" "C4'" . .
SIB "C3'" "C4'" "C2'" .
SIB "H3'" "C3'" . .
SIB "O3'" "C3'" "HO3'" .
SIB "HO3'" "O3'" . .
SIB "C2'" "C3'" "C1'" .
SIB "H2'" "C2'" . .
SIB "O2'" "C2'" "HO2'" .
SIB "HO2'" "O2'" . .
SIB "C1'" "C2'" N9 .
SIB "H1'" "C1'" . .
SIB "O4'" "C1'" . .
SIB N9 "C1'" C4 .
SIB C4 N9 N3 .
SIB C5 C4 N7 .
SIB N7 C5 C8 .
SIB C8 N7 H8 .
SIB H8 C8 . .
SIB N3 C4 C2 .
SIB C2 N3 N1 .
SIB HC2 C2 . .
SIB N1 C2 C6 .
SIB HN10 N1 . .
SIB C6 N1 O6 .
SIB O6 C6 . .
SIB C CA . END
SIB OXT C . .
SIB O C . .
SIB "C4'" "O4'" . ADD
SIB N9 C8 . ADD
SIB 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
SIB CA N single 1.450 0.020
SIB CB CA single 1.524 0.020
SIB C CA single 1.500 0.020
SIB HA CA single 1.099 0.020
SIB CG CB single 1.524 0.020
SIB HB2 CB single 1.092 0.020
SIB HB3 CB single 1.092 0.020
SIB SD CG single 1.762 0.020
SIB HG2 CG single 1.092 0.020
SIB HG3 CG single 1.092 0.020
SIB "C5'" SD single 1.762 0.020
SIB O C deloc 1.250 0.020
SIB OXT C deloc 1.250 0.020
SIB "C4'" "C5'" single 1.524 0.020
SIB "H5'1" "C5'" single 1.092 0.020
SIB "H5'2" "C5'" single 1.092 0.020
SIB "C4'" "O4'" single 1.426 0.020
SIB "C3'" "C4'" single 1.524 0.020
SIB "H4'" "C4'" single 1.099 0.020
SIB "O4'" "C1'" single 1.426 0.020
SIB "C2'" "C3'" single 1.524 0.020
SIB "O3'" "C3'" single 1.432 0.020
SIB "H3'" "C3'" single 1.099 0.020
SIB "HO3'" "O3'" single 0.967 0.020
SIB "C1'" "C2'" single 1.524 0.020
SIB "O2'" "C2'" single 1.432 0.020
SIB "H2'" "C2'" single 1.099 0.020
SIB "HO2'" "O2'" single 0.967 0.020
SIB N9 "C1'" single 1.485 0.020
SIB "H1'" "C1'" single 1.099 0.020
SIB C4 N9 single 1.337 0.020
SIB N9 C8 single 1.337 0.020
SIB C8 N7 double 1.350 0.020
SIB H8 C8 single 1.083 0.020
SIB N7 C5 single 1.350 0.020
SIB C5 C4 double 1.490 0.020
SIB C5 C6 single 1.490 0.020
SIB C6 N1 single 1.337 0.020
SIB O6 C6 double 1.250 0.020
SIB N1 C2 single 1.337 0.020
SIB C2 N3 double 1.337 0.020
SIB HC2 C2 single 1.083 0.020
SIB N3 C4 single 1.355 0.020
SIB HN1 N single 1.010 0.020
SIB HN2 N single 1.010 0.020
SIB HN10 N1 single 1.040 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
SIB HN1 N HN2 120.000 3.000
SIB HN1 N CA 120.000 3.000
SIB HN2 N CA 120.000 3.000
SIB N CA HA 109.470 3.000
SIB N CA CB 109.470 3.000
SIB N CA C 109.470 3.000
SIB HA CA CB 108.340 3.000
SIB HA CA C 108.810 3.000
SIB CB CA C 109.470 3.000
SIB CA CB HB2 109.470 3.000
SIB CA CB HB3 109.470 3.000
SIB CA CB CG 111.000 3.000
SIB HB2 CB HB3 107.900 3.000
SIB HB2 CB CG 109.470 3.000
SIB HB3 CB CG 109.470 3.000
SIB CB CG HG2 109.470 3.000
SIB CB CG HG3 109.470 3.000
SIB CB CG SD 109.500 3.000
SIB HG2 CG HG3 107.900 3.000
SIB HG2 CG SD 109.500 3.000
SIB HG3 CG SD 109.500 3.000
SIB CG SD "C5'" 103.026 3.000
SIB SD "C5'" "H5'1" 109.500 3.000
SIB SD "C5'" "H5'2" 109.500 3.000
SIB SD "C5'" "C4'" 109.500 3.000
SIB "H5'1" "C5'" "H5'2" 107.900 3.000
SIB "H5'1" "C5'" "C4'" 109.470 3.000
SIB "H5'2" "C5'" "C4'" 109.470 3.000
SIB "C5'" "C4'" "H4'" 108.340 3.000
SIB "C5'" "C4'" "C3'" 111.000 3.000
SIB "C5'" "C4'" "O4'" 109.470 3.000
SIB "H4'" "C4'" "C3'" 108.340 3.000
SIB "H4'" "C4'" "O4'" 109.470 3.000
SIB "C3'" "C4'" "O4'" 109.470 3.000
SIB "C4'" "C3'" "H3'" 108.340 3.000
SIB "C4'" "C3'" "O3'" 109.470 3.000
SIB "C4'" "C3'" "C2'" 111.000 3.000
SIB "H3'" "C3'" "O3'" 109.470 3.000
SIB "H3'" "C3'" "C2'" 108.340 3.000
SIB "O3'" "C3'" "C2'" 109.470 3.000
SIB "C3'" "O3'" "HO3'" 109.470 3.000
SIB "C3'" "C2'" "H2'" 108.340 3.000
SIB "C3'" "C2'" "O2'" 109.470 3.000
SIB "C3'" "C2'" "C1'" 111.000 3.000
SIB "H2'" "C2'" "O2'" 109.470 3.000
SIB "H2'" "C2'" "C1'" 108.340 3.000
SIB "O2'" "C2'" "C1'" 109.470 3.000
SIB "C2'" "O2'" "HO2'" 109.470 3.000
SIB "C2'" "C1'" "H1'" 108.340 3.000
SIB "C2'" "C1'" "O4'" 109.470 3.000
SIB "C2'" "C1'" N9 109.470 3.000
SIB "H1'" "C1'" "O4'" 109.470 3.000
SIB "H1'" "C1'" N9 109.470 3.000
SIB "O4'" "C1'" N9 109.470 3.000
SIB "C1'" "O4'" "C4'" 111.800 3.000
SIB "C1'" N9 C4 126.000 3.000
SIB "C1'" N9 C8 126.000 3.000
SIB C4 N9 C8 108.000 3.000
SIB N9 C4 C5 108.000 3.000
SIB N9 C4 N3 132.000 3.000
SIB C5 C4 N3 120.000 3.000
SIB C4 C5 N7 108.000 3.000
SIB C4 C5 C6 120.000 3.000
SIB N7 C5 C6 132.000 3.000
SIB C5 N7 C8 108.000 3.000
SIB N7 C8 H8 126.000 3.000
SIB N7 C8 N9 108.000 3.000
SIB H8 C8 N9 126.000 3.000
SIB C4 N3 C2 120.000 3.000
SIB N3 C2 HC2 120.000 3.000
SIB N3 C2 N1 120.000 3.000
SIB HC2 C2 N1 120.000 3.000
SIB C2 N1 HN10 120.000 3.000
SIB C2 N1 C6 120.000 3.000
SIB HN10 N1 C6 120.000 3.000
SIB N1 C6 O6 120.000 3.000
SIB N1 C6 C5 120.000 3.000
SIB O6 C6 C5 120.000 3.000
SIB CA C OXT 118.500 3.000
SIB CA C O 118.500 3.000
SIB OXT C O 123.000 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
SIB var_1 HN2 N CA C 175.000 20.000 1
SIB var_2 N CA CB CG -65.059 20.000 3
SIB var_3 CA CB CG SD -179.981 20.000 3
SIB var_4 CB CG SD "C5'" -179.990 20.000 1
SIB var_5 CG SD "C5'" "C4'" 179.981 20.000 1
SIB var_6 SD "C5'" "C4'" "C3'" -175.731 20.000 3
SIB var_7 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
SIB var_8 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
SIB var_9 "C4'" "C3'" "O3'" "HO3'" -179.987 20.000 1
SIB var_10 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
SIB var_11 "C3'" "C2'" "O2'" "HO2'" -61.446 20.000 1
SIB var_12 "C3'" "C2'" "C1'" N9 150.000 20.000 3
SIB var_13 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
SIB var_14 "C2'" "C1'" N9 C4 89.501 20.000 1
SIB CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
SIB CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
SIB CONST_3 N9 C4 C5 N7 0.000 0.000 0
SIB CONST_4 C4 C5 C6 N1 0.000 0.000 0
SIB CONST_5 C4 C5 N7 C8 0.000 0.000 0
SIB CONST_6 C5 N7 C8 N9 0.000 0.000 0
SIB CONST_7 N9 C4 N3 C2 180.000 0.000 0
SIB CONST_8 C4 N3 C2 N1 0.000 0.000 0
SIB CONST_9 N3 C2 N1 C6 0.000 0.000 0
SIB CONST_10 C2 N1 C6 O6 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
SIB chir_01 CA N CB C negativ
SIB chir_02 "C4'" "C5'" "O4'" "C3'" negativ
SIB chir_03 "C3'" "C4'" "O3'" "C2'" negativ
SIB chir_04 "C2'" "C3'" "O2'" "C1'" negativ
SIB chir_05 "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
SIB plan-1 N 0.020
SIB plan-1 CA 0.020
SIB plan-1 HN1 0.020
SIB plan-1 HN2 0.020
SIB plan-2 C 0.020
SIB plan-2 CA 0.020
SIB plan-2 OXT 0.020
SIB plan-2 O 0.020
SIB plan-3 N9 0.020
SIB plan-3 "C1'" 0.020
SIB plan-3 C8 0.020
SIB plan-3 C4 0.020
SIB plan-3 N7 0.020
SIB plan-3 H8 0.020
SIB plan-3 C5 0.020
SIB plan-3 C6 0.020
SIB plan-3 N1 0.020
SIB plan-3 C2 0.020
SIB plan-3 N3 0.020
SIB plan-3 O6 0.020
SIB plan-3 HN10 0.020
SIB plan-3 HC2 0.020
# ------------------------------------------------------
|
