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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
PBI PBI '"[2-AMINOMETHYL-5-OXO-4-(4-OXO-CYCLO' non-polymer 34 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PBI
#
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
PBI OH O O 0.000 0.000 0.000 0.000
PBI CZ C CR6 0.000 -0.983 -0.191 0.692
PBI CE1 C CR16 0.000 -1.504 -1.552 0.915
PBI HE1 H H 0.000 -0.886 -2.416 0.701
PBI CD1 C CR16 0.000 -2.736 -1.710 1.380
PBI HD1 H H 0.000 -3.100 -2.716 1.546
PBI CE2 C CR16 0.000 -1.692 0.929 1.335
PBI HE2 H H 0.000 -1.214 1.896 1.429
PBI CD2 C CR16 0.000 -2.922 0.742 1.797
PBI HD2 H H 0.000 -3.424 1.573 2.277
PBI CG2 C CH1 0.000 -3.645 -0.561 1.687
PBI HG2 H H 0.000 -4.159 -0.762 2.637
PBI CB2 C CH2 0.000 -4.691 -0.453 0.577
PBI HB21 H H 0.000 -5.267 -1.379 0.528
PBI HB22 H H 0.000 -4.191 -0.286 -0.379
PBI CA2 C CH1 0.000 -5.630 0.718 0.873
PBI HA2 H H 0.000 -5.070 1.663 0.904
PBI N2 N NRD5 0.000 -6.343 0.499 2.141
PBI C2 C CR5 0.000 -6.739 0.789 -0.157
PBI O2 O O 0.000 -6.628 0.960 -1.352
PBI N3 N NR5 0.000 -7.878 0.616 0.548
PBI CA3 C CH2 0.000 -9.224 0.608 -0.030
PBI HA31 H H 0.000 -9.245 1.252 -0.912
PBI HA32 H H 0.000 -9.939 0.980 0.707
PBI C3 C C1 0.000 -9.593 -0.797 -0.425
PBI HC3 H H 0.000 -8.995 -1.328 -1.148
PBI O3 O O 0.000 -10.557 -1.330 0.068
PBI C1 C CR5 0.000 -7.602 0.456 1.878
PBI CA1 C CH2 0.000 -8.663 0.245 2.927
PBI HA11 H H 0.000 -9.228 -0.660 2.695
PBI HA12 H H 0.000 -9.339 1.102 2.937
PBI N1 N NH2 0.000 -8.029 0.103 4.243
PBI HN12 H H 0.000 -8.176 0.804 4.960
PBI HN11 H H 0.000 -7.440 -0.697 4.444
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
PBI OH n/a CZ START
PBI CZ OH CE2 .
PBI CE1 CZ CD1 .
PBI HE1 CE1 . .
PBI CD1 CE1 HD1 .
PBI HD1 CD1 . .
PBI CE2 CZ CD2 .
PBI HE2 CE2 . .
PBI CD2 CE2 CG2 .
PBI HD2 CD2 . .
PBI CG2 CD2 CB2 .
PBI HG2 CG2 . .
PBI CB2 CG2 CA2 .
PBI HB21 CB2 . .
PBI HB22 CB2 . .
PBI CA2 CB2 C2 .
PBI HA2 CA2 . .
PBI N2 CA2 . .
PBI C2 CA2 N3 .
PBI O2 C2 . .
PBI N3 C2 C1 .
PBI CA3 N3 C3 .
PBI HA31 CA3 . .
PBI HA32 CA3 . .
PBI C3 CA3 O3 .
PBI HC3 C3 . .
PBI O3 C3 . .
PBI C1 N3 CA1 .
PBI CA1 C1 N1 .
PBI HA11 CA1 . .
PBI HA12 CA1 . .
PBI N1 CA1 HN11 .
PBI HN12 N1 . .
PBI HN11 N1 . END
PBI C1 N2 . ADD
PBI CG2 CD1 . 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
PBI N1 CA1 single 1.450 0.020
PBI HN11 N1 single 1.010 0.020
PBI HN12 N1 single 1.010 0.020
PBI CA1 C1 single 1.510 0.020
PBI HA11 CA1 single 1.092 0.020
PBI HA12 CA1 single 1.092 0.020
PBI C1 N2 double 1.350 0.020
PBI C1 N3 single 1.337 0.020
PBI N2 CA2 single 1.467 0.020
PBI N3 C2 single 1.337 0.020
PBI CA3 N3 single 1.462 0.020
PBI O2 C2 double 1.285 0.020
PBI C2 CA2 single 1.480 0.020
PBI CA2 CB2 single 1.524 0.020
PBI HA2 CA2 single 1.099 0.020
PBI C3 CA3 single 1.510 0.020
PBI HA31 CA3 single 1.092 0.020
PBI HA32 CA3 single 1.092 0.020
PBI O3 C3 double 1.220 0.020
PBI HC3 C3 single 1.077 0.020
PBI CB2 CG2 single 1.524 0.020
PBI HB21 CB2 single 1.092 0.020
PBI HB22 CB2 single 1.092 0.020
PBI CG2 CD1 single 1.460 0.020
PBI CG2 CD2 single 1.460 0.020
PBI HG2 CG2 single 1.099 0.020
PBI CD1 CE1 double 1.390 0.020
PBI HD1 CD1 single 1.083 0.020
PBI CD2 CE2 double 1.390 0.020
PBI HD2 CD2 single 1.083 0.020
PBI CE1 CZ single 1.390 0.020
PBI HE1 CE1 single 1.083 0.020
PBI CE2 CZ single 1.390 0.020
PBI HE2 CE2 single 1.083 0.020
PBI CZ OH double 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
PBI OH CZ CE1 120.000 3.000
PBI OH CZ CE2 120.000 3.000
PBI CE1 CZ CE2 120.000 3.000
PBI CZ CE1 HE1 120.000 3.000
PBI CZ CE1 CD1 120.000 3.000
PBI HE1 CE1 CD1 120.000 3.000
PBI CE1 CD1 HD1 120.000 3.000
PBI CE1 CD1 CG2 120.000 3.000
PBI HD1 CD1 CG2 120.000 3.000
PBI CZ CE2 HE2 120.000 3.000
PBI CZ CE2 CD2 120.000 3.000
PBI HE2 CE2 CD2 120.000 3.000
PBI CE2 CD2 HD2 120.000 3.000
PBI CE2 CD2 CG2 120.000 3.000
PBI HD2 CD2 CG2 120.000 3.000
PBI CD2 CG2 HG2 109.500 3.000
PBI CD2 CG2 CB2 109.500 3.000
PBI CD2 CG2 CD1 109.500 3.000
PBI HG2 CG2 CB2 108.340 3.000
PBI HG2 CG2 CD1 109.500 3.000
PBI CB2 CG2 CD1 109.500 3.000
PBI CG2 CB2 HB21 109.470 3.000
PBI CG2 CB2 HB22 109.470 3.000
PBI CG2 CB2 CA2 111.000 3.000
PBI HB21 CB2 HB22 107.900 3.000
PBI HB21 CB2 CA2 109.470 3.000
PBI HB22 CB2 CA2 109.470 3.000
PBI CB2 CA2 HA2 108.340 3.000
PBI CB2 CA2 N2 109.500 3.000
PBI CB2 CA2 C2 109.470 3.000
PBI HA2 CA2 N2 109.500 3.000
PBI HA2 CA2 C2 109.470 3.000
PBI N2 CA2 C2 109.500 3.000
PBI CA2 N2 C1 108.000 3.000
PBI CA2 C2 O2 108.000 3.000
PBI CA2 C2 N3 126.000 3.000
PBI O2 C2 N3 108.000 3.000
PBI C2 N3 CA3 126.000 3.000
PBI C2 N3 C1 108.000 3.000
PBI CA3 N3 C1 126.000 3.000
PBI N3 CA3 HA31 109.500 3.000
PBI N3 CA3 HA32 109.500 3.000
PBI N3 CA3 C3 109.500 3.000
PBI HA31 CA3 HA32 107.900 3.000
PBI HA31 CA3 C3 109.470 3.000
PBI HA32 CA3 C3 109.470 3.000
PBI CA3 C3 HC3 120.000 3.000
PBI CA3 C3 O3 120.500 3.000
PBI HC3 C3 O3 123.000 3.000
PBI N3 C1 CA1 126.000 3.000
PBI N3 C1 N2 108.000 3.000
PBI CA1 C1 N2 126.000 3.000
PBI C1 CA1 HA11 109.470 3.000
PBI C1 CA1 HA12 109.470 3.000
PBI C1 CA1 N1 109.500 3.000
PBI HA11 CA1 HA12 107.900 3.000
PBI HA11 CA1 N1 109.470 3.000
PBI HA12 CA1 N1 109.470 3.000
PBI CA1 N1 HN12 120.000 3.000
PBI CA1 N1 HN11 120.000 3.000
PBI HN12 N1 HN11 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
PBI CONST_1 OH CZ CE1 CD1 -150.000 0.000 0
PBI CONST_2 CZ CE1 CD1 CG2 0.000 0.000 0
PBI CONST_3 OH CZ CE2 CD2 150.000 0.000 0
PBI CONST_4 CZ CE2 CD2 CG2 0.000 0.000 0
PBI CONST_5 CE2 CD2 CG2 CB2 -90.000 0.000 0
PBI CONST_6 CD2 CG2 CD1 CE1 -30.000 0.000 0
PBI var_1 CD2 CG2 CB2 CA2 -56.527 20.000 3
PBI var_2 CG2 CB2 CA2 C2 -175.890 20.000 3
PBI CONST_7 CB2 CA2 N2 C1 -120.000 0.000 0
PBI CONST_8 CB2 CA2 C2 N3 120.000 0.000 0
PBI CONST_9 CA2 C2 N3 C1 0.000 0.000 0
PBI var_3 C2 N3 CA3 C3 89.929 20.000 1
PBI var_4 N3 CA3 C3 O3 120.004 20.000 1
PBI CONST_10 C2 N3 C1 CA1 180.000 0.000 0
PBI CONST_11 N3 C1 N2 CA2 0.000 0.000 0
PBI var_5 N3 C1 CA1 N1 179.750 20.000 2
PBI var_6 C1 CA1 N1 HN11 -66.138 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
PBI chir_01 CA2 N2 C2 CB2 positiv
PBI chir_02 CG2 CB2 CD1 CD2 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
PBI plan-1 N1 0.020
PBI plan-1 CA1 0.020
PBI plan-1 HN11 0.020
PBI plan-1 HN12 0.020
PBI plan-2 C1 0.020
PBI plan-2 CA1 0.020
PBI plan-2 N2 0.020
PBI plan-2 N3 0.020
PBI plan-2 C2 0.020
PBI plan-2 CA2 0.020
PBI plan-2 CA3 0.020
PBI plan-2 O2 0.020
PBI plan-3 C3 0.020
PBI plan-3 CA3 0.020
PBI plan-3 O3 0.020
PBI plan-3 HC3 0.020
PBI plan-4 CD1 0.020
PBI plan-4 CG2 0.020
PBI plan-4 CE1 0.020
PBI plan-4 HD1 0.020
PBI plan-4 CD2 0.020
PBI plan-4 CE2 0.020
PBI plan-4 CZ 0.020
PBI plan-4 HD2 0.020
PBI plan-4 HE1 0.020
PBI plan-4 HE2 0.020
PBI plan-4 OH 0.020
# ------------------------------------------------------
|
