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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
CIB CIB '"2-ACETYLAMINO-4-METHYL-PENTANOIC AC' non-polymer 64 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CIB
#
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
CIB O3 O O 0.000 0.000 0.000 0.000
CIB C3 C C1 0.000 0.155 0.242 -1.173
CIB H3 H H 0.000 1.091 0.010 -1.652
CIB CA3 C CH1 0.000 -0.963 0.868 -1.966
CIB HA3 H H 0.000 -1.245 0.200 -2.792
CIB CB3 C CH2 0.000 -0.496 2.209 -2.532
CIB HB31 H H 0.000 0.368 2.049 -3.181
CIB HB32 H H 0.000 -0.215 2.873 -1.711
CIB CG3 C CH2 0.000 -1.630 2.845 -3.338
CIB HG31 H H 0.000 -2.493 3.004 -2.688
CIB HG32 H H 0.000 -1.911 2.180 -4.157
CIB C19 C CH2 0.000 -1.163 4.187 -3.906
CIB H191 H H 0.000 -0.300 4.026 -4.555
CIB H192 H H 0.000 -0.882 4.850 -3.085
CIB CE3 C CH3 0.000 -2.298 4.822 -4.712
CIB HE33 H H 0.000 -2.572 4.179 -5.509
CIB HE32 H H 0.000 -3.138 4.978 -4.084
CIB HE31 H H 0.000 -1.978 5.753 -5.106
CIB N3 N NH1 0.000 -2.120 1.082 -1.094
CIB HN3 H H 0.000 -2.218 1.952 -0.590
CIB C2 C C 0.000 -3.055 0.119 -0.965
CIB O2 O O 0.000 -2.936 -0.925 -1.570
CIB CA2 C CH1 0.000 -4.245 0.339 -0.069
CIB HA2 H H 0.000 -4.811 1.213 -0.420
CIB CB2 C CH2 0.000 -3.767 0.585 1.364
CIB HB21 H H 0.000 -3.050 1.409 1.371
CIB HB22 H H 0.000 -3.285 -0.318 1.746
CIB CG2 C CH1 0.000 -4.964 0.939 2.247
CIB HG2 H H 0.000 -5.712 0.136 2.190
CIB CD4 C CH3 0.000 -5.583 2.250 1.762
CIB HD43 H H 0.000 -6.005 2.109 0.801
CIB HD42 H H 0.000 -6.341 2.555 2.437
CIB HD41 H H 0.000 -4.835 2.999 1.712
CIB CD3 C CH3 0.000 -4.497 1.101 3.696
CIB HD33 H H 0.000 -4.067 0.194 4.034
CIB HD32 H H 0.000 -3.776 1.875 3.752
CIB HD31 H H 0.000 -5.326 1.347 4.310
CIB N2 N NH1 0.000 -5.106 -0.844 -0.100
CIB HN2 H H 0.000 -4.749 -1.736 0.212
CIB C1 C C 0.000 -6.374 -0.746 -0.545
CIB O1 O O 0.000 -6.789 0.317 -0.957
CIB CA1 C CH1 0.000 -7.276 -1.952 -0.529
CIB HA1 H H 0.000 -6.988 -2.614 0.300
CIB N1 N NH1 0.000 -8.664 -1.524 -0.351
CIB HN1 H H 0.000 -9.193 -1.844 0.448
CIB C10 C C 0.000 -9.236 -0.700 -1.252
CIB O28 O O 0.000 -8.601 -0.317 -2.211
CIB C25 C CH3 0.000 -10.665 -0.259 -1.069
CIB H253 H H 0.000 -11.299 -1.107 -1.059
CIB H252 H H 0.000 -10.760 0.262 -0.151
CIB H251 H H 0.000 -10.944 0.380 -1.867
CIB CB1 C CH2 0.000 -7.141 -2.707 -1.853
CIB HB11 H H 0.000 -6.105 -3.026 -1.986
CIB HB12 H H 0.000 -7.426 -2.048 -2.677
CIB CG1 C CH1 0.000 -8.056 -3.932 -1.838
CIB HG1 H H 0.000 -9.098 -3.609 -1.704
CIB CD2 C CH3 0.000 -7.656 -4.853 -0.683
CIB HD23 H H 0.000 -7.749 -4.332 0.234
CIB HD22 H H 0.000 -8.289 -5.702 -0.672
CIB HD21 H H 0.000 -6.651 -5.165 -0.811
CIB CD1 C CH3 0.000 -7.922 -4.685 -3.162
CIB HD13 H H 0.000 -8.200 -4.048 -3.962
CIB HD12 H H 0.000 -6.918 -4.996 -3.292
CIB HD11 H H 0.000 -8.556 -5.535 -3.152
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
CIB O3 n/a C3 START
CIB C3 O3 CA3 .
CIB H3 C3 . .
CIB CA3 C3 N3 .
CIB HA3 CA3 . .
CIB CB3 CA3 CG3 .
CIB HB31 CB3 . .
CIB HB32 CB3 . .
CIB CG3 CB3 C19 .
CIB HG31 CG3 . .
CIB HG32 CG3 . .
CIB C19 CG3 CE3 .
CIB H191 C19 . .
CIB H192 C19 . .
CIB CE3 C19 HE31 .
CIB HE33 CE3 . .
CIB HE32 CE3 . .
CIB HE31 CE3 . .
CIB N3 CA3 C2 .
CIB HN3 N3 . .
CIB C2 N3 CA2 .
CIB O2 C2 . .
CIB CA2 C2 N2 .
CIB HA2 CA2 . .
CIB CB2 CA2 CG2 .
CIB HB21 CB2 . .
CIB HB22 CB2 . .
CIB CG2 CB2 CD3 .
CIB HG2 CG2 . .
CIB CD4 CG2 HD41 .
CIB HD43 CD4 . .
CIB HD42 CD4 . .
CIB HD41 CD4 . .
CIB CD3 CG2 HD31 .
CIB HD33 CD3 . .
CIB HD32 CD3 . .
CIB HD31 CD3 . .
CIB N2 CA2 C1 .
CIB HN2 N2 . .
CIB C1 N2 CA1 .
CIB O1 C1 . .
CIB CA1 C1 CB1 .
CIB HA1 CA1 . .
CIB N1 CA1 C10 .
CIB HN1 N1 . .
CIB C10 N1 C25 .
CIB O28 C10 . .
CIB C25 C10 H251 .
CIB H253 C25 . .
CIB H252 C25 . .
CIB H251 C25 . .
CIB CB1 CA1 CG1 .
CIB HB11 CB1 . .
CIB HB12 CB1 . .
CIB CG1 CB1 CD1 .
CIB HG1 CG1 . .
CIB CD2 CG1 HD21 .
CIB HD23 CD2 . .
CIB HD22 CD2 . .
CIB HD21 CD2 . .
CIB CD1 CG1 HD11 .
CIB HD13 CD1 . .
CIB HD12 CD1 . .
CIB HD11 CD1 . END
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
CIB N1 CA1 single 1.450 0.020
CIB C10 N1 single 1.330 0.020
CIB HN1 N1 single 1.010 0.020
CIB CA1 C1 single 1.500 0.020
CIB CB1 CA1 single 1.524 0.020
CIB HA1 CA1 single 1.099 0.020
CIB O1 C1 double 1.220 0.020
CIB C1 N2 single 1.330 0.020
CIB CG1 CB1 single 1.524 0.020
CIB HB11 CB1 single 1.092 0.020
CIB HB12 CB1 single 1.092 0.020
CIB CD1 CG1 single 1.524 0.020
CIB CD2 CG1 single 1.524 0.020
CIB HG1 CG1 single 1.099 0.020
CIB HD11 CD1 single 1.059 0.020
CIB HD12 CD1 single 1.059 0.020
CIB HD13 CD1 single 1.059 0.020
CIB HD21 CD2 single 1.059 0.020
CIB HD22 CD2 single 1.059 0.020
CIB HD23 CD2 single 1.059 0.020
CIB C25 C10 single 1.500 0.020
CIB O28 C10 double 1.220 0.020
CIB H251 C25 single 1.059 0.020
CIB H252 C25 single 1.059 0.020
CIB H253 C25 single 1.059 0.020
CIB N2 CA2 single 1.450 0.020
CIB HN2 N2 single 1.010 0.020
CIB CA2 C2 single 1.500 0.020
CIB CB2 CA2 single 1.524 0.020
CIB HA2 CA2 single 1.099 0.020
CIB O2 C2 double 1.220 0.020
CIB C2 N3 single 1.330 0.020
CIB CG2 CB2 single 1.524 0.020
CIB HB21 CB2 single 1.092 0.020
CIB HB22 CB2 single 1.092 0.020
CIB CD3 CG2 single 1.524 0.020
CIB CD4 CG2 single 1.524 0.020
CIB HG2 CG2 single 1.099 0.020
CIB HD31 CD3 single 1.059 0.020
CIB HD32 CD3 single 1.059 0.020
CIB HD33 CD3 single 1.059 0.020
CIB HD41 CD4 single 1.059 0.020
CIB HD42 CD4 single 1.059 0.020
CIB HD43 CD4 single 1.059 0.020
CIB N3 CA3 single 1.450 0.020
CIB HN3 N3 single 1.010 0.020
CIB CA3 C3 single 1.510 0.020
CIB CB3 CA3 single 1.524 0.020
CIB HA3 CA3 single 1.099 0.020
CIB C3 O3 double 1.220 0.020
CIB H3 C3 single 1.077 0.020
CIB CG3 CB3 single 1.524 0.020
CIB HB31 CB3 single 1.092 0.020
CIB HB32 CB3 single 1.092 0.020
CIB C19 CG3 single 1.524 0.020
CIB HG31 CG3 single 1.092 0.020
CIB HG32 CG3 single 1.092 0.020
CIB CE3 C19 single 1.513 0.020
CIB HE31 CE3 single 1.059 0.020
CIB HE32 CE3 single 1.059 0.020
CIB HE33 CE3 single 1.059 0.020
CIB H191 C19 single 1.092 0.020
CIB H192 C19 single 1.092 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
CIB O3 C3 H3 123.000 3.000
CIB O3 C3 CA3 120.500 3.000
CIB H3 C3 CA3 120.000 3.000
CIB C3 CA3 HA3 108.810 3.000
CIB C3 CA3 CB3 109.470 3.000
CIB C3 CA3 N3 111.600 3.000
CIB HA3 CA3 CB3 108.340 3.000
CIB HA3 CA3 N3 108.550 3.000
CIB CB3 CA3 N3 110.000 3.000
CIB CA3 CB3 HB31 109.470 3.000
CIB CA3 CB3 HB32 109.470 3.000
CIB CA3 CB3 CG3 111.000 3.000
CIB HB31 CB3 HB32 107.900 3.000
CIB HB31 CB3 CG3 109.470 3.000
CIB HB32 CB3 CG3 109.470 3.000
CIB CB3 CG3 HG31 109.470 3.000
CIB CB3 CG3 HG32 109.470 3.000
CIB CB3 CG3 C19 111.000 3.000
CIB HG31 CG3 HG32 107.900 3.000
CIB HG31 CG3 C19 109.470 3.000
CIB HG32 CG3 C19 109.470 3.000
CIB CG3 C19 H191 109.470 3.000
CIB CG3 C19 H192 109.470 3.000
CIB CG3 C19 CE3 111.000 3.000
CIB H191 C19 H192 107.900 3.000
CIB H191 C19 CE3 109.470 3.000
CIB H192 C19 CE3 109.470 3.000
CIB C19 CE3 HE33 109.470 3.000
CIB C19 CE3 HE32 109.470 3.000
CIB C19 CE3 HE31 109.470 3.000
CIB HE33 CE3 HE32 109.470 3.000
CIB HE33 CE3 HE31 109.470 3.000
CIB HE32 CE3 HE31 109.470 3.000
CIB CA3 N3 HN3 118.500 3.000
CIB CA3 N3 C2 121.500 3.000
CIB HN3 N3 C2 120.000 3.000
CIB N3 C2 O2 123.000 3.000
CIB N3 C2 CA2 116.500 3.000
CIB O2 C2 CA2 120.500 3.000
CIB C2 CA2 HA2 108.810 3.000
CIB C2 CA2 CB2 109.470 3.000
CIB C2 CA2 N2 111.600 3.000
CIB HA2 CA2 CB2 108.340 3.000
CIB HA2 CA2 N2 108.550 3.000
CIB CB2 CA2 N2 110.000 3.000
CIB CA2 CB2 HB21 109.470 3.000
CIB CA2 CB2 HB22 109.470 3.000
CIB CA2 CB2 CG2 111.000 3.000
CIB HB21 CB2 HB22 107.900 3.000
CIB HB21 CB2 CG2 109.470 3.000
CIB HB22 CB2 CG2 109.470 3.000
CIB CB2 CG2 HG2 108.340 3.000
CIB CB2 CG2 CD4 111.000 3.000
CIB CB2 CG2 CD3 111.000 3.000
CIB HG2 CG2 CD4 108.340 3.000
CIB HG2 CG2 CD3 108.340 3.000
CIB CD4 CG2 CD3 111.000 3.000
CIB CG2 CD4 HD43 109.470 3.000
CIB CG2 CD4 HD42 109.470 3.000
CIB CG2 CD4 HD41 109.470 3.000
CIB HD43 CD4 HD42 109.470 3.000
CIB HD43 CD4 HD41 109.470 3.000
CIB HD42 CD4 HD41 109.470 3.000
CIB CG2 CD3 HD33 109.470 3.000
CIB CG2 CD3 HD32 109.470 3.000
CIB CG2 CD3 HD31 109.470 3.000
CIB HD33 CD3 HD32 109.470 3.000
CIB HD33 CD3 HD31 109.470 3.000
CIB HD32 CD3 HD31 109.470 3.000
CIB CA2 N2 HN2 118.500 3.000
CIB CA2 N2 C1 121.500 3.000
CIB HN2 N2 C1 120.000 3.000
CIB N2 C1 O1 123.000 3.000
CIB N2 C1 CA1 116.500 3.000
CIB O1 C1 CA1 120.500 3.000
CIB C1 CA1 HA1 108.810 3.000
CIB C1 CA1 N1 111.600 3.000
CIB C1 CA1 CB1 109.470 3.000
CIB HA1 CA1 N1 108.550 3.000
CIB HA1 CA1 CB1 108.340 3.000
CIB N1 CA1 CB1 110.000 3.000
CIB CA1 N1 HN1 118.500 3.000
CIB CA1 N1 C10 121.500 3.000
CIB HN1 N1 C10 120.000 3.000
CIB N1 C10 O28 123.000 3.000
CIB N1 C10 C25 116.500 3.000
CIB O28 C10 C25 123.000 3.000
CIB C10 C25 H253 109.470 3.000
CIB C10 C25 H252 109.470 3.000
CIB C10 C25 H251 109.470 3.000
CIB H253 C25 H252 109.470 3.000
CIB H253 C25 H251 109.470 3.000
CIB H252 C25 H251 109.470 3.000
CIB CA1 CB1 HB11 109.470 3.000
CIB CA1 CB1 HB12 109.470 3.000
CIB CA1 CB1 CG1 111.000 3.000
CIB HB11 CB1 HB12 107.900 3.000
CIB HB11 CB1 CG1 109.470 3.000
CIB HB12 CB1 CG1 109.470 3.000
CIB CB1 CG1 HG1 108.340 3.000
CIB CB1 CG1 CD2 111.000 3.000
CIB CB1 CG1 CD1 111.000 3.000
CIB HG1 CG1 CD2 108.340 3.000
CIB HG1 CG1 CD1 108.340 3.000
CIB CD2 CG1 CD1 111.000 3.000
CIB CG1 CD2 HD23 109.470 3.000
CIB CG1 CD2 HD22 109.470 3.000
CIB CG1 CD2 HD21 109.470 3.000
CIB HD23 CD2 HD22 109.470 3.000
CIB HD23 CD2 HD21 109.470 3.000
CIB HD22 CD2 HD21 109.470 3.000
CIB CG1 CD1 HD13 109.470 3.000
CIB CG1 CD1 HD12 109.470 3.000
CIB CG1 CD1 HD11 109.470 3.000
CIB HD13 CD1 HD12 109.470 3.000
CIB HD13 CD1 HD11 109.470 3.000
CIB HD12 CD1 HD11 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
CIB var_1 O3 C3 CA3 N3 -0.045 20.000 1
CIB var_2 C3 CA3 CB3 CG3 179.964 20.000 3
CIB var_3 CA3 CB3 CG3 C19 -179.968 20.000 3
CIB var_4 CB3 CG3 C19 CE3 -179.995 20.000 3
CIB var_5 CG3 C19 CE3 HE31 179.947 20.000 3
CIB var_6 C3 CA3 N3 C2 -89.985 20.000 3
CIB CONST_1 CA3 N3 C2 CA2 180.000 0.000 0
CIB var_7 N3 C2 CA2 N2 179.987 20.000 3
CIB var_8 C2 CA2 CB2 CG2 174.661 20.000 3
CIB var_9 CA2 CB2 CG2 CD3 176.565 20.000 3
CIB var_10 CB2 CG2 CD4 HD41 -53.569 20.000 3
CIB var_11 CB2 CG2 CD3 HD31 179.966 20.000 3
CIB var_12 C2 CA2 N2 C1 -118.622 20.000 3
CIB CONST_2 CA2 N2 C1 CA1 180.000 0.000 0
CIB var_13 N2 C1 CA1 CB1 -89.970 20.000 3
CIB var_14 C1 CA1 N1 C10 59.931 20.000 3
CIB CONST_3 CA1 N1 C10 C25 180.000 0.000 0
CIB var_15 N1 C10 C25 H251 -179.984 20.000 1
CIB var_16 C1 CA1 CB1 CG1 179.977 20.000 3
CIB var_17 CA1 CB1 CG1 CD1 179.966 20.000 3
CIB var_18 CB1 CG1 CD2 HD21 -59.991 20.000 3
CIB var_19 CB1 CG1 CD1 HD11 179.966 20.000 3
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
CIB chir_01 CA1 N1 C1 CB1 positiv
CIB chir_02 CG1 CB1 CD1 CD2 negativ
CIB chir_03 CA2 N2 C2 CB2 positiv
CIB chir_04 CG2 CB2 CD3 CD4 negativ
CIB chir_05 CA3 N3 C3 CB3 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
CIB plan-1 N1 0.020
CIB plan-1 CA1 0.020
CIB plan-1 C10 0.020
CIB plan-1 HN1 0.020
CIB plan-2 C1 0.020
CIB plan-2 CA1 0.020
CIB plan-2 O1 0.020
CIB plan-2 N2 0.020
CIB plan-2 HN2 0.020
CIB plan-3 C10 0.020
CIB plan-3 N1 0.020
CIB plan-3 C25 0.020
CIB plan-3 O28 0.020
CIB plan-3 HN1 0.020
CIB plan-4 N2 0.020
CIB plan-4 C1 0.020
CIB plan-4 CA2 0.020
CIB plan-4 HN2 0.020
CIB plan-5 C2 0.020
CIB plan-5 CA2 0.020
CIB plan-5 O2 0.020
CIB plan-5 N3 0.020
CIB plan-5 HN3 0.020
CIB plan-6 N3 0.020
CIB plan-6 C2 0.020
CIB plan-6 CA3 0.020
CIB plan-6 HN3 0.020
CIB plan-7 C3 0.020
CIB plan-7 CA3 0.020
CIB plan-7 O3 0.020
CIB plan-7 H3 0.020
# ------------------------------------------------------
|
