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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
IIC IIC '4-IMIDAZOLMETHYLENE-5-IMIDAZOLONE CH' non-polymer 34 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IIC
#
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
IIC OXT O OC -0.500 0.000 0.000 0.000
IIC C3 C C 0.000 -1.238 0.151 -0.092
IIC O3 O OC -0.500 -1.721 0.805 -1.044
IIC CA3 C CH2 0.000 -2.150 -0.457 0.942
IIC HA31 H H 0.000 -1.907 -0.050 1.925
IIC HA32 H H 0.000 -2.014 -1.541 0.954
IIC N3 N NR5 0.000 -3.542 -0.142 0.612
IIC C1 C CH1 0.000 -4.451 -0.935 -0.227
IIC H1 H H 0.000 -4.044 -1.025 -1.244
IIC CA1 C CH1 0.000 -4.652 -2.323 0.383
IIC HA1 H H 0.000 -3.676 -2.814 0.508
IIC CB1 C CH2 0.000 -5.531 -3.166 -0.543
IIC HB11 H H 0.000 -5.090 -3.187 -1.542
IIC HB12 H H 0.000 -6.529 -2.725 -0.597
IIC OG1 O OH1 0.000 -5.623 -4.496 -0.033
IIC HG1 H H 0.000 -6.179 -5.028 -0.619
IIC N1 N NH2 0.000 -5.305 -2.193 1.692
IIC H12 H H 0.000 -6.230 -2.578 1.844
IIC H11 H H 0.000 -4.835 -1.716 2.453
IIC C2 C CR5 0.000 -4.246 0.936 1.018
IIC O2 O O 0.000 -3.831 1.826 1.732
IIC CA2 C CR5 0.000 -5.610 0.849 0.447
IIC N2 N NRD5 0.000 -5.725 -0.209 -0.256
IIC CB2 C CH2 0.000 -6.702 1.864 0.667
IIC HB21 H H 0.000 -6.375 2.837 0.295
IIC HB2 H H 0.000 -6.920 1.938 1.734
IIC CG2 C CR5 0.000 -7.942 1.433 -0.072
IIC CD2 C CR15 0.000 -8.888 0.584 0.374
IIC HD2 H H 0.000 -8.895 0.087 1.336
IIC NE2 N NRD5 0.000 -9.820 0.460 -0.584
IIC CE1 C CR15 0.000 -9.488 1.201 -1.606
IIC HE1 H H 0.000 -10.053 1.299 -2.524
IIC ND1 N NR15 0.000 -8.322 1.825 -1.328
IIC HD1 H H 0.000 -7.809 2.480 -1.951
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
IIC OXT n/a C3 START
IIC C3 OXT CA3 .
IIC O3 C3 . .
IIC CA3 C3 N3 .
IIC HA31 CA3 . .
IIC HA32 CA3 . .
IIC N3 CA3 C2 .
IIC C1 N3 CA1 .
IIC H1 C1 . .
IIC CA1 C1 N1 .
IIC HA1 CA1 . .
IIC CB1 CA1 OG1 .
IIC HB11 CB1 . .
IIC HB12 CB1 . .
IIC OG1 CB1 HG1 .
IIC HG1 OG1 . .
IIC N1 CA1 H11 .
IIC H12 N1 . .
IIC H11 N1 . .
IIC C2 N3 CA2 .
IIC O2 C2 . .
IIC CA2 C2 CB2 .
IIC N2 CA2 . .
IIC CB2 CA2 CG2 .
IIC HB21 CB2 . .
IIC HB2 CB2 . .
IIC CG2 CB2 CD2 .
IIC CD2 CG2 NE2 .
IIC HD2 CD2 . .
IIC NE2 CD2 CE1 .
IIC CE1 NE2 ND1 .
IIC HE1 CE1 . .
IIC ND1 CE1 HD1 .
IIC HD1 ND1 . END
IIC C1 N2 . ADD
IIC CG2 ND1 . 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
IIC OG1 CB1 single 1.432 0.020
IIC CB1 CA1 single 1.524 0.020
IIC N1 CA1 single 1.450 0.020
IIC CA1 C1 single 1.524 0.020
IIC ND1 CE1 single 1.350 0.020
IIC CE1 NE2 double 1.350 0.020
IIC CG2 ND1 single 1.340 0.020
IIC C1 N2 single 1.467 0.020
IIC C1 N3 single 1.485 0.020
IIC N2 CA2 double 1.350 0.020
IIC NE2 CD2 single 1.350 0.020
IIC CD2 CG2 double 1.387 0.020
IIC CG2 CB2 single 1.510 0.020
IIC N3 CA3 single 1.462 0.020
IIC C2 N3 single 1.337 0.020
IIC CB2 CA2 single 1.510 0.020
IIC CA2 C2 single 1.490 0.020
IIC CA3 C3 single 1.510 0.020
IIC C3 OXT deloc 1.250 0.020
IIC O3 C3 deloc 1.250 0.020
IIC O2 C2 double 1.285 0.020
IIC H1 C1 single 1.099 0.020
IIC HB21 CB2 single 1.092 0.020
IIC HA1 CA1 single 1.099 0.020
IIC H11 N1 single 1.010 0.020
IIC H12 N1 single 1.010 0.020
IIC HB11 CB1 single 1.092 0.020
IIC HB12 CB1 single 1.092 0.020
IIC HG1 OG1 single 0.967 0.020
IIC HA31 CA3 single 1.092 0.020
IIC HA32 CA3 single 1.092 0.020
IIC HB2 CB2 single 1.092 0.020
IIC HD1 ND1 single 1.040 0.020
IIC HE1 CE1 single 1.083 0.020
IIC HD2 CD2 single 1.083 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
IIC OXT C3 O3 123.000 3.000
IIC OXT C3 CA3 118.500 3.000
IIC O3 C3 CA3 118.500 3.000
IIC C3 CA3 HA31 109.470 3.000
IIC C3 CA3 HA32 109.470 3.000
IIC C3 CA3 N3 109.500 3.000
IIC HA31 CA3 HA32 107.900 3.000
IIC HA31 CA3 N3 109.500 3.000
IIC HA32 CA3 N3 109.500 3.000
IIC CA3 N3 C1 108.000 3.000
IIC CA3 N3 C2 126.000 3.000
IIC C1 N3 C2 126.000 3.000
IIC N3 C1 H1 109.470 3.000
IIC N3 C1 CA1 109.470 3.000
IIC N3 C1 N2 109.500 3.000
IIC H1 C1 CA1 108.340 3.000
IIC H1 C1 N2 109.500 3.000
IIC CA1 C1 N2 109.500 3.000
IIC C1 CA1 HA1 108.340 3.000
IIC C1 CA1 CB1 111.000 3.000
IIC C1 CA1 N1 109.470 3.000
IIC HA1 CA1 CB1 108.340 3.000
IIC HA1 CA1 N1 109.470 3.000
IIC CB1 CA1 N1 109.470 3.000
IIC CA1 CB1 HB11 109.470 3.000
IIC CA1 CB1 HB12 109.470 3.000
IIC CA1 CB1 OG1 109.470 3.000
IIC HB11 CB1 HB12 107.900 3.000
IIC HB11 CB1 OG1 109.470 3.000
IIC HB12 CB1 OG1 109.470 3.000
IIC CB1 OG1 HG1 109.470 3.000
IIC CA1 N1 H12 120.000 3.000
IIC CA1 N1 H11 120.000 3.000
IIC H12 N1 H11 120.000 3.000
IIC N3 C2 O2 108.000 3.000
IIC N3 C2 CA2 108.000 3.000
IIC O2 C2 CA2 108.000 3.000
IIC C2 CA2 N2 108.000 3.000
IIC C2 CA2 CB2 126.000 3.000
IIC N2 CA2 CB2 126.000 3.000
IIC CA2 N2 C1 108.000 3.000
IIC CA2 CB2 HB21 109.470 3.000
IIC CA2 CB2 HB2 109.470 3.000
IIC CA2 CB2 CG2 109.500 3.000
IIC HB21 CB2 HB2 107.900 3.000
IIC HB21 CB2 CG2 109.470 3.000
IIC HB2 CB2 CG2 109.470 3.000
IIC CB2 CG2 CD2 126.000 3.000
IIC CB2 CG2 ND1 126.000 3.000
IIC CD2 CG2 ND1 108.000 3.000
IIC CG2 CD2 HD2 126.000 3.000
IIC CG2 CD2 NE2 108.000 3.000
IIC HD2 CD2 NE2 126.000 3.000
IIC CD2 NE2 CE1 108.000 3.000
IIC NE2 CE1 HE1 126.000 3.000
IIC NE2 CE1 ND1 108.000 3.000
IIC HE1 CE1 ND1 126.000 3.000
IIC CE1 ND1 HD1 126.000 3.000
IIC CE1 ND1 CG2 108.000 3.000
IIC HD1 ND1 CG2 126.000 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
IIC var_1 OXT C3 CA3 N3 -179.954 20.000 3
IIC var_2 C3 CA3 N3 C2 -89.965 20.000 1
IIC var_3 CA3 N3 C1 CA1 60.000 20.000 1
IIC CONST_1 N3 C1 N2 CA2 0.000 0.000 0
IIC var_4 N3 C1 CA1 N1 63.425 20.000 3
IIC var_5 C1 CA1 CB1 OG1 175.002 20.000 3
IIC var_6 CA1 CB1 OG1 HG1 179.993 20.000 1
IIC var_7 C1 CA1 N1 H11 -64.019 20.000 1
IIC CONST_2 CA3 N3 C2 CA2 180.000 0.000 0
IIC CONST_3 N3 C2 CA2 CB2 180.000 0.000 0
IIC CONST_4 C2 CA2 N2 C1 0.000 0.000 0
IIC var_8 C2 CA2 CB2 CG2 179.979 20.000 2
IIC var_9 CA2 CB2 CG2 CD2 84.985 20.000 2
IIC CONST_5 CB2 CG2 ND1 CE1 180.000 0.000 0
IIC CONST_6 CB2 CG2 CD2 NE2 180.000 0.000 0
IIC CONST_7 CG2 CD2 NE2 CE1 0.000 0.000 0
IIC CONST_8 CD2 NE2 CE1 ND1 0.000 0.000 0
IIC CONST_9 NE2 CE1 ND1 CG2 0.000 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
IIC chir_01 C1 N2 N3 CA1 negativ
IIC chir_02 CA1 C1 N1 CB1 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
IIC plan-1 N2 0.020
IIC plan-1 C1 0.020
IIC plan-1 CA2 0.020
IIC plan-1 C2 0.020
IIC plan-1 N3 0.020
IIC plan-1 CB2 0.020
IIC plan-1 O2 0.020
IIC plan-1 CA3 0.020
IIC plan-2 N1 0.020
IIC plan-2 CA1 0.020
IIC plan-2 H11 0.020
IIC plan-2 H12 0.020
IIC plan-3 C3 0.020
IIC plan-3 CA3 0.020
IIC plan-3 O3 0.020
IIC plan-3 OXT 0.020
IIC plan-4 CG2 0.020
IIC plan-4 CB2 0.020
IIC plan-4 ND1 0.020
IIC plan-4 CD2 0.020
IIC plan-4 CE1 0.020
IIC plan-4 NE2 0.020
IIC plan-4 HD1 0.020
IIC plan-4 HE1 0.020
IIC plan-4 HD2 0.020
# ------------------------------------------------------
|
