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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
IEY IEY '2-((1E)-2-(5-IMIDAZOLYL)ETHENYL)-4-(' non-polymer 40 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IEY
#
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
IEY OXT O OC -0.500 0.000 0.000 0.000
IEY C C C 0.000 -1.213 0.093 0.291
IEY O O OC -0.500 -1.680 -0.195 1.416
IEY CA3 C CH2 0.000 -1.989 0.593 -0.896
IEY HA31 H H 0.000 -1.843 -0.114 -1.716
IEY HA32 H H 0.000 -1.581 1.565 -1.179
IEY N3 N NR5 0.000 -3.402 0.724 -0.615
IEY C1 C CR5 0.000 -4.052 1.823 -0.126
IEY CA1 C C1 0.000 -3.305 2.983 0.151
IEY HA1 H H 0.000 -2.271 2.840 0.415
IEY CB1 C C1 0.000 -3.761 4.287 0.121
IEY HB1 H H 0.000 -4.792 4.431 -0.158
IEY CG1 C CR5 0.000 -2.985 5.501 0.429
IEY N21 N NRD5 0.000 -1.690 5.387 0.746
IEY C22 C CR15 0.000 -1.338 6.636 0.952
IEY H22 H H 0.000 -0.340 6.949 1.232
IEY NE1 N NR15 0.000 -2.387 7.494 0.770
IEY HA H H 0.000 -2.361 8.529 0.875
IEY CD3 C CR15 0.000 -3.476 6.744 0.423
IEY HD3 H H 0.000 -4.483 7.073 0.200
IEY C2 C CR5 0.000 -4.337 -0.257 -0.799
IEY O2 O OH1 0.000 -4.027 -1.456 -1.267
IEY H2 H H 0.000 -4.220 -2.198 -0.718
IEY CA2 C CR5 0.000 -5.484 0.329 -0.405
IEY N2 N NRD5 0.000 -5.341 1.606 0.013
IEY CB2 C CH2 0.000 -6.867 -0.293 -0.390
IEY HB21 H H 0.000 -6.906 -1.010 -1.213
IEY HB22 H H 0.000 -7.583 0.510 -0.574
IEY CG2 C CR6 0.000 -7.206 -0.982 0.888
IEY CD2 C CR16 0.000 -6.904 -2.334 1.053
IEY HD2 H H 0.000 -6.424 -2.883 0.253
IEY CE2 C CR16 0.000 -7.222 -2.978 2.249
IEY HE2 H H 0.000 -6.988 -4.027 2.378
IEY CZ C CR6 0.000 -7.840 -2.270 3.280
IEY OH O OH1 0.000 -8.147 -2.898 4.448
IEY HO1 H H 0.000 -8.386 -2.240 5.115
IEY CE1 C CR16 0.000 -8.141 -0.918 3.115
IEY HE1 H H 0.000 -8.620 -0.368 3.916
IEY CD1 C CR16 0.000 -7.824 -0.274 1.919
IEY HD1 H H 0.000 -8.059 0.776 1.790
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
IEY OXT n/a C START
IEY C OXT CA3 .
IEY O C . .
IEY CA3 C N3 .
IEY HA31 CA3 . .
IEY HA32 CA3 . .
IEY N3 CA3 C2 .
IEY C1 N3 CA1 .
IEY CA1 C1 CB1 .
IEY HA1 CA1 . .
IEY CB1 CA1 CG1 .
IEY HB1 CB1 . .
IEY CG1 CB1 N21 .
IEY N21 CG1 C22 .
IEY C22 N21 NE1 .
IEY H22 C22 . .
IEY NE1 C22 CD3 .
IEY HA NE1 . .
IEY CD3 NE1 HD3 .
IEY HD3 CD3 . .
IEY C2 N3 CA2 .
IEY O2 C2 H2 .
IEY H2 O2 . .
IEY CA2 C2 CB2 .
IEY N2 CA2 . .
IEY CB2 CA2 CG2 .
IEY HB21 CB2 . .
IEY HB22 CB2 . .
IEY CG2 CB2 CD2 .
IEY CD2 CG2 CE2 .
IEY HD2 CD2 . .
IEY CE2 CD2 CZ .
IEY HE2 CE2 . .
IEY CZ CE2 CE1 .
IEY OH CZ HO1 .
IEY HO1 OH . .
IEY CE1 CZ CD1 .
IEY HE1 CE1 . .
IEY CD1 CE1 HD1 .
IEY HD1 CD1 . END
IEY CG1 CD3 . ADD
IEY C1 N2 . ADD
IEY 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
IEY CB1 CA1 double 1.330 0.020
IEY CA1 C1 single 1.483 0.020
IEY HA1 CA1 single 1.077 0.020
IEY CG1 CB1 single 1.483 0.020
IEY HB1 CB1 single 1.077 0.020
IEY CG1 CD3 double 1.387 0.020
IEY N21 CG1 single 1.350 0.020
IEY C1 N2 double 1.350 0.020
IEY C1 N3 single 1.337 0.020
IEY N2 CA2 single 1.350 0.020
IEY C2 N3 single 1.337 0.020
IEY N3 CA3 single 1.462 0.020
IEY O2 C2 single 1.480 0.020
IEY CA2 C2 double 1.490 0.020
IEY H2 O2 single 0.967 0.020
IEY CB2 CA2 single 1.510 0.020
IEY CA3 C single 1.510 0.020
IEY HA31 CA3 single 1.092 0.020
IEY HA32 CA3 single 1.092 0.020
IEY CG2 CB2 single 1.511 0.020
IEY HB21 CB2 single 1.092 0.020
IEY HB22 CB2 single 1.092 0.020
IEY CG2 CD1 double 1.390 0.020
IEY CD2 CG2 single 1.390 0.020
IEY CD1 CE1 single 1.390 0.020
IEY HD1 CD1 single 1.083 0.020
IEY CE2 CD2 double 1.390 0.020
IEY HD2 CD2 single 1.083 0.020
IEY CE1 CZ double 1.390 0.020
IEY HE1 CE1 single 1.083 0.020
IEY CZ CE2 single 1.390 0.020
IEY HE2 CE2 single 1.083 0.020
IEY OH CZ single 1.362 0.020
IEY HO1 OH single 0.967 0.020
IEY O C deloc 1.250 0.020
IEY C OXT deloc 1.250 0.020
IEY CD3 NE1 single 1.350 0.020
IEY HD3 CD3 single 1.083 0.020
IEY NE1 C22 single 1.350 0.020
IEY HA NE1 single 1.040 0.020
IEY C22 N21 double 1.350 0.020
IEY H22 C22 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
IEY OXT C O 123.000 3.000
IEY OXT C CA3 118.500 3.000
IEY O C CA3 118.500 3.000
IEY C CA3 HA31 109.470 3.000
IEY C CA3 HA32 109.470 3.000
IEY C CA3 N3 109.500 3.000
IEY HA31 CA3 HA32 107.900 3.000
IEY HA31 CA3 N3 109.500 3.000
IEY HA32 CA3 N3 109.500 3.000
IEY CA3 N3 C1 126.000 3.000
IEY CA3 N3 C2 126.000 3.000
IEY C1 N3 C2 108.000 3.000
IEY N3 C1 CA1 108.000 3.000
IEY N3 C1 N2 108.000 3.000
IEY CA1 C1 N2 108.000 3.000
IEY C1 CA1 HA1 120.000 3.000
IEY C1 CA1 CB1 120.000 3.000
IEY HA1 CA1 CB1 120.000 3.000
IEY CA1 CB1 HB1 120.000 3.000
IEY CA1 CB1 CG1 120.000 3.000
IEY HB1 CB1 CG1 120.000 3.000
IEY CB1 CG1 N21 108.000 3.000
IEY CB1 CG1 CD3 108.000 3.000
IEY N21 CG1 CD3 108.000 3.000
IEY CG1 N21 C22 108.000 3.000
IEY N21 C22 H22 126.000 3.000
IEY N21 C22 NE1 108.000 3.000
IEY H22 C22 NE1 126.000 3.000
IEY C22 NE1 HA 126.000 3.000
IEY C22 NE1 CD3 108.000 3.000
IEY HA NE1 CD3 126.000 3.000
IEY NE1 CD3 HD3 126.000 3.000
IEY NE1 CD3 CG1 108.000 3.000
IEY HD3 CD3 CG1 126.000 3.000
IEY N3 C2 O2 108.000 3.000
IEY N3 C2 CA2 108.000 3.000
IEY O2 C2 CA2 108.000 3.000
IEY C2 O2 H2 120.000 3.000
IEY C2 CA2 N2 108.000 3.000
IEY C2 CA2 CB2 126.000 3.000
IEY N2 CA2 CB2 126.000 3.000
IEY CA2 N2 C1 108.000 3.000
IEY CA2 CB2 HB21 109.470 3.000
IEY CA2 CB2 HB22 109.470 3.000
IEY CA2 CB2 CG2 109.500 3.000
IEY HB21 CB2 HB22 107.900 3.000
IEY HB21 CB2 CG2 109.470 3.000
IEY HB22 CB2 CG2 109.470 3.000
IEY CB2 CG2 CD2 120.000 3.000
IEY CB2 CG2 CD1 120.000 3.000
IEY CD2 CG2 CD1 120.000 3.000
IEY CG2 CD2 HD2 120.000 3.000
IEY CG2 CD2 CE2 120.000 3.000
IEY HD2 CD2 CE2 120.000 3.000
IEY CD2 CE2 HE2 120.000 3.000
IEY CD2 CE2 CZ 120.000 3.000
IEY HE2 CE2 CZ 120.000 3.000
IEY CE2 CZ OH 120.000 3.000
IEY CE2 CZ CE1 120.000 3.000
IEY OH CZ CE1 120.000 3.000
IEY CZ OH HO1 109.470 3.000
IEY CZ CE1 HE1 120.000 3.000
IEY CZ CE1 CD1 120.000 3.000
IEY HE1 CE1 CD1 120.000 3.000
IEY CE1 CD1 HD1 120.000 3.000
IEY CE1 CD1 CG2 120.000 3.000
IEY HD1 CD1 CG2 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
IEY var_1 OXT C CA3 N3 -179.835 20.000 3
IEY var_2 C CA3 N3 C2 -90.022 20.000 1
IEY CONST_1 CA3 N3 C1 CA1 0.000 0.000 0
IEY CONST_2 N3 C1 N2 CA2 0.000 0.000 0
IEY var_3 N3 C1 CA1 CB1 151.904 20.000 1
IEY CONST_3 C1 CA1 CB1 CG1 179.073 0.000 0
IEY var_4 CA1 CB1 CG1 N21 1.808 20.000 1
IEY CONST_4 CB1 CG1 CD3 NE1 180.000 0.000 0
IEY CONST_5 CB1 CG1 N21 C22 180.000 0.000 0
IEY CONST_6 CG1 N21 C22 NE1 0.000 0.000 0
IEY CONST_7 N21 C22 NE1 CD3 0.000 0.000 0
IEY CONST_8 C22 NE1 CD3 CG1 0.000 0.000 0
IEY CONST_9 CA3 N3 C2 CA2 180.000 0.000 0
IEY var_5 N3 C2 O2 H2 120.462 20.000 1
IEY CONST_10 N3 C2 CA2 CB2 180.000 0.000 0
IEY CONST_11 C2 CA2 N2 C1 0.000 0.000 0
IEY var_6 C2 CA2 CB2 CG2 90.007 20.000 2
IEY var_7 CA2 CB2 CG2 CD2 -89.929 20.000 2
IEY CONST_12 CB2 CG2 CD1 CE1 180.000 0.000 0
IEY CONST_13 CB2 CG2 CD2 CE2 180.000 0.000 0
IEY CONST_14 CG2 CD2 CE2 CZ 0.000 0.000 0
IEY CONST_15 CD2 CE2 CZ CE1 0.000 0.000 0
IEY var_8 CE2 CZ OH HO1 167.753 20.000 1
IEY CONST_16 CE2 CZ CE1 CD1 0.000 0.000 0
IEY CONST_17 CZ CE1 CD1 CG2 0.000 0.000 0
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
IEY plan-1 CA1 0.020
IEY plan-1 CB1 0.020
IEY plan-1 C1 0.020
IEY plan-1 HA1 0.020
IEY plan-1 CG1 0.020
IEY plan-1 HB1 0.020
IEY plan-2 CG1 0.020
IEY plan-2 CB1 0.020
IEY plan-2 CD3 0.020
IEY plan-2 N21 0.020
IEY plan-2 NE1 0.020
IEY plan-2 C22 0.020
IEY plan-2 HD3 0.020
IEY plan-2 HA 0.020
IEY plan-2 H22 0.020
IEY plan-2 HB1 0.020
IEY plan-3 C1 0.020
IEY plan-3 CA1 0.020
IEY plan-3 N2 0.020
IEY plan-3 N3 0.020
IEY plan-3 C2 0.020
IEY plan-3 CA2 0.020
IEY plan-3 CA3 0.020
IEY plan-3 O2 0.020
IEY plan-3 CB2 0.020
IEY plan-3 HA1 0.020
IEY plan-4 CG2 0.020
IEY plan-4 CB2 0.020
IEY plan-4 CD1 0.020
IEY plan-4 CD2 0.020
IEY plan-4 CE1 0.020
IEY plan-4 CE2 0.020
IEY plan-4 CZ 0.020
IEY plan-4 HD1 0.020
IEY plan-4 HD2 0.020
IEY plan-4 HE1 0.020
IEY plan-4 HE2 0.020
IEY plan-4 OH 0.020
IEY plan-5 C 0.020
IEY plan-5 CA3 0.020
IEY plan-5 O 0.020
IEY plan-5 OXT 0.020
# ------------------------------------------------------
|
