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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
IOB IOB '3-IODO-BENZYL ALCOHOL ' non-polymer 16 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IOB
#
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
IOB I I I 0.000 0.000 0.000 0.000
IOB CE1 C CR6 0.000 -2.021 0.034 0.548
IOB CZ C CR16 0.000 -2.999 -0.172 -0.408
IOB HZ H H 0.000 -2.720 -0.351 -1.439
IOB CE2 C CR16 0.000 -4.333 -0.149 -0.047
IOB HE2 H H 0.000 -5.099 -0.309 -0.796
IOB CD2 C CR16 0.000 -4.689 0.079 1.268
IOB HD2 H H 0.000 -5.735 0.097 1.551
IOB CD1 C CR16 0.000 -2.378 0.268 1.862
IOB HD1 H H 0.000 -1.612 0.438 2.609
IOB CG C CR6 0.000 -3.712 0.285 2.223
IOB CB C CH2 0.000 -4.101 0.535 3.658
IOB HB2 H H 0.000 -5.071 1.034 3.690
IOB HB1 H H 0.000 -3.350 1.170 4.133
IOB O O OH1 0.000 -4.182 -0.711 4.353
IOB H H H 0.000 -4.430 -0.550 5.273
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
IOB I n/a CE1 START
IOB CE1 I CD1 .
IOB CZ CE1 CE2 .
IOB HZ CZ . .
IOB CE2 CZ CD2 .
IOB HE2 CE2 . .
IOB CD2 CE2 HD2 .
IOB HD2 CD2 . .
IOB CD1 CE1 CG .
IOB HD1 CD1 . .
IOB CG CD1 CB .
IOB CB CG O .
IOB HB2 CB . .
IOB HB1 CB . .
IOB O CB H .
IOB H O . END
IOB CG CD2 . 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
IOB CG CD2 double 1.390 0.020
IOB CG CD1 single 1.390 0.020
IOB CB CG single 1.511 0.020
IOB CD2 CE2 single 1.390 0.020
IOB HD2 CD2 single 1.083 0.020
IOB CD1 CE1 double 1.390 0.020
IOB HD1 CD1 single 1.083 0.020
IOB CE2 CZ double 1.390 0.020
IOB HE2 CE2 single 1.083 0.020
IOB CZ CE1 single 1.390 0.020
IOB CE1 I single 2.090 0.020
IOB HZ CZ single 1.083 0.020
IOB O CB single 1.432 0.020
IOB H O single 0.967 0.020
IOB HB2 CB single 1.092 0.020
IOB HB1 CB 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
IOB I CE1 CZ 120.000 3.000
IOB I CE1 CD1 120.000 3.000
IOB CZ CE1 CD1 120.000 3.000
IOB CE1 CZ HZ 120.000 3.000
IOB CE1 CZ CE2 120.000 3.000
IOB HZ CZ CE2 120.000 3.000
IOB CZ CE2 HE2 120.000 3.000
IOB CZ CE2 CD2 120.000 3.000
IOB HE2 CE2 CD2 120.000 3.000
IOB CE2 CD2 HD2 120.000 3.000
IOB CE2 CD2 CG 120.000 3.000
IOB HD2 CD2 CG 120.000 3.000
IOB CE1 CD1 HD1 120.000 3.000
IOB CE1 CD1 CG 120.000 3.000
IOB HD1 CD1 CG 120.000 3.000
IOB CD1 CG CB 120.000 3.000
IOB CD1 CG CD2 120.000 3.000
IOB CB CG CD2 120.000 3.000
IOB CG CB HB2 109.470 3.000
IOB CG CB HB1 109.470 3.000
IOB CG CB O 109.500 3.000
IOB HB2 CB HB1 107.900 3.000
IOB HB2 CB O 109.470 3.000
IOB HB1 CB O 109.470 3.000
IOB CB O H 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
IOB CONST_1 I CE1 CZ CE2 180.000 0.000 0
IOB CONST_2 CE1 CZ CE2 CD2 0.000 0.000 0
IOB CONST_3 CZ CE2 CD2 CG 0.000 0.000 0
IOB CONST_4 I CE1 CD1 CG 180.000 0.000 0
IOB CONST_5 CE1 CD1 CG CB 180.000 0.000 0
IOB CONST_6 CD1 CG CD2 CE2 0.000 0.000 0
IOB var_1 CD1 CG CB O -90.308 20.000 2
IOB var_2 CG CB O H 179.946 20.000 1
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
IOB plan-1 CG 0.020
IOB plan-1 CD2 0.020
IOB plan-1 CD1 0.020
IOB plan-1 CB 0.020
IOB plan-1 CE2 0.020
IOB plan-1 CE1 0.020
IOB plan-1 CZ 0.020
IOB plan-1 HD2 0.020
IOB plan-1 HD1 0.020
IOB plan-1 HE2 0.020
IOB plan-1 I 0.020
IOB plan-1 HZ 0.020
# ------------------------------------------------------
|
