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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
HHI HHI '(2Z)-3-(1H-imidazol-5-yl)-2-iminopro' non-polymer 17 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HHI
#
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
HHI OXT O OC -0.500 0.000 0.000 0.000
HHI C C C 0.000 -1.087 0.615 -0.069
HHI O O OC -0.500 -1.096 1.858 -0.211
HHI CA C C 0.000 -2.366 -0.131 0.010
HHI N N N 0.000 -2.358 -1.404 0.150
HHI HN H H 0.000 -3.181 -1.890 0.202
HHI CB C CH2 0.000 -3.676 0.609 -0.074
HHI HB H H 0.000 -3.736 1.136 -1.028
HHI HBA H H 0.000 -3.739 1.330 0.744
HHI CG C CR5 0.000 -4.815 -0.372 0.032
HHI CD2 C CR15 0.000 -5.362 -1.078 -0.976
HHI HD2 H H 0.000 -5.060 -1.043 -2.016
HHI NE2 N NRD5 0.000 -6.347 -1.834 -0.466
HHI CE1 C CR15 0.000 -6.434 -1.620 0.817
HHI HE1 H H 0.000 -7.140 -2.091 1.490
HHI ND1 N NR15 0.000 -5.497 -0.713 1.169
HHI HND1 H H 0.000 -5.326 -0.342 2.125
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
HHI OXT n/a C START
HHI C OXT CA .
HHI O C . .
HHI CA C CB .
HHI N CA HN .
HHI HN N . .
HHI CB CA CG .
HHI HB CB . .
HHI HBA CB . .
HHI CG CB CD2 .
HHI CD2 CG NE2 .
HHI HD2 CD2 . .
HHI NE2 CD2 CE1 .
HHI CE1 NE2 ND1 .
HHI HE1 CE1 . .
HHI ND1 CE1 HND1 .
HHI HND1 ND1 . END
HHI CG 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
HHI O C deloc 1.250 0.020
HHI C OXT deloc 1.250 0.020
HHI CA C single 1.460 0.020
HHI N CA double 1.260 0.020
HHI HN N single 0.954 0.020
HHI CB CA single 1.510 0.020
HHI CG CB single 1.510 0.020
HHI HB CB single 1.092 0.020
HHI HBA CB single 1.092 0.020
HHI CG ND1 single 1.340 0.020
HHI CD2 CG double 1.387 0.020
HHI ND1 CE1 single 1.350 0.020
HHI NE2 CD2 single 1.350 0.020
HHI HD2 CD2 single 1.083 0.020
HHI CE1 NE2 double 1.350 0.020
HHI HE1 CE1 single 1.083 0.020
HHI HND1 ND1 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
HHI OXT C O 123.000 3.000
HHI OXT C CA 120.000 3.000
HHI O C CA 120.000 3.000
HHI C CA N 116.500 3.000
HHI C CA CB 120.000 3.000
HHI N CA CB 116.500 3.000
HHI CA N HN 120.000 3.000
HHI CA CB HB 109.470 3.000
HHI CA CB HBA 109.470 3.000
HHI CA CB CG 109.500 3.000
HHI HB CB HBA 107.900 3.000
HHI HB CB CG 109.470 3.000
HHI HBA CB CG 109.470 3.000
HHI CB CG CD2 126.000 3.000
HHI CB CG ND1 126.000 3.000
HHI CD2 CG ND1 108.000 3.000
HHI CG CD2 HD2 126.000 3.000
HHI CG CD2 NE2 108.000 3.000
HHI HD2 CD2 NE2 126.000 3.000
HHI CD2 NE2 CE1 108.000 3.000
HHI NE2 CE1 HE1 126.000 3.000
HHI NE2 CE1 ND1 108.000 3.000
HHI HE1 CE1 ND1 126.000 3.000
HHI CE1 ND1 HND1 126.000 3.000
HHI CE1 ND1 CG 108.000 3.000
HHI HND1 ND1 CG 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
HHI var_1 OXT C CA CB -179.979 20.000 1
HHI CONST_1 C CA N HN 180.000 0.000 0
HHI var_2 C CA CB CG -179.969 20.000 3
HHI var_3 CA CB CG CD2 -85.335 20.000 2
HHI CONST_2 CB CG ND1 CE1 180.000 0.000 0
HHI CONST_3 CB CG CD2 NE2 180.000 0.000 0
HHI CONST_4 CG CD2 NE2 CE1 0.000 0.000 0
HHI CONST_5 CD2 NE2 CE1 ND1 0.000 0.000 0
HHI CONST_6 NE2 CE1 ND1 CG 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
HHI plan-1 C 0.020
HHI plan-1 O 0.020
HHI plan-1 CA 0.020
HHI plan-1 OXT 0.020
HHI plan-2 N 0.020
HHI plan-2 CA 0.020
HHI plan-2 HN 0.020
HHI plan-2 C 0.020
HHI plan-2 CB 0.020
HHI plan-3 CG 0.020
HHI plan-3 CB 0.020
HHI plan-3 ND1 0.020
HHI plan-3 CD2 0.020
HHI plan-3 CE1 0.020
HHI plan-3 NE2 0.020
HHI plan-3 HND1 0.020
HHI plan-3 HD2 0.020
HHI plan-3 HE1 0.020
# ------------------------------------------------------
|
