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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
2IB 2IB '2-IODOBENZYL GROUP ' non-polymer 15 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2IB
#
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
2IB I2 I I 0.000 0.000 0.000 0.000
2IB C2 C CR6 0.000 -1.990 -0.656 -0.003
2IB C3 C CR16 0.000 -2.272 -2.010 0.002
2IB H3 H H 0.000 -1.465 -2.732 0.007
2IB C4 C CR16 0.000 -3.584 -2.442 0.000
2IB H4 H H 0.000 -3.805 -3.502 -0.001
2IB C5 C CR16 0.000 -4.616 -1.521 -0.001
2IB H5 H H 0.000 -5.644 -1.860 -0.002
2IB C6 C CR16 0.000 -4.334 -0.168 -0.001
2IB H6 H H 0.000 -5.142 0.553 -0.003
2IB C1 C CR6 0.000 -3.021 0.265 0.001
2IB C C CH3 0.000 -2.715 1.740 0.001
2IB H3A H H 0.000 -1.796 1.910 -0.497
2IB H2 H H 0.000 -3.489 2.262 -0.499
2IB H1 H H 0.000 -2.644 2.086 0.999
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
2IB I2 n/a C2 START
2IB C2 I2 C3 .
2IB C3 C2 C4 .
2IB H3 C3 . .
2IB C4 C3 C5 .
2IB H4 C4 . .
2IB C5 C4 C6 .
2IB H5 C5 . .
2IB C6 C5 C1 .
2IB H6 C6 . .
2IB C1 C6 C .
2IB C C1 H1 .
2IB H3A C . .
2IB H2 C . .
2IB H1 C . END
2IB C1 C2 . 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
2IB C C1 single 1.506 0.020
2IB H1 C single 1.059 0.020
2IB H2 C single 1.059 0.020
2IB H3A C single 1.059 0.020
2IB C1 C2 single 1.487 0.020
2IB C1 C6 double 1.390 0.020
2IB C3 C2 double 1.390 0.020
2IB C2 I2 single 2.090 0.020
2IB C4 C3 single 1.390 0.020
2IB H3 C3 single 1.083 0.020
2IB C5 C4 double 1.390 0.020
2IB H4 C4 single 1.083 0.020
2IB C6 C5 single 1.390 0.020
2IB H5 C5 single 1.083 0.020
2IB H6 C6 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
2IB I2 C2 C3 120.000 3.000
2IB I2 C2 C1 120.000 3.000
2IB C3 C2 C1 120.000 3.000
2IB C2 C3 H3 120.000 3.000
2IB C2 C3 C4 120.000 3.000
2IB H3 C3 C4 120.000 3.000
2IB C3 C4 H4 120.000 3.000
2IB C3 C4 C5 120.000 3.000
2IB H4 C4 C5 120.000 3.000
2IB C4 C5 H5 120.000 3.000
2IB C4 C5 C6 120.000 3.000
2IB H5 C5 C6 120.000 3.000
2IB C5 C6 H6 120.000 3.000
2IB C5 C6 C1 120.000 3.000
2IB H6 C6 C1 120.000 3.000
2IB C6 C1 C 120.000 3.000
2IB C6 C1 C2 120.000 3.000
2IB C C1 C2 120.000 3.000
2IB C1 C H3A 109.470 3.000
2IB C1 C H2 109.470 3.000
2IB C1 C H1 109.470 3.000
2IB H3A C H2 109.470 3.000
2IB H3A C H1 109.470 3.000
2IB H2 C H1 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
2IB CONST_1 I2 C2 C3 C4 180.000 0.000 0
2IB CONST_2 C2 C3 C4 C5 0.000 0.000 0
2IB CONST_3 C3 C4 C5 C6 0.000 0.000 0
2IB CONST_4 C4 C5 C6 C1 0.000 0.000 0
2IB CONST_5 C5 C6 C1 C 180.000 0.000 0
2IB CONST_6 C6 C1 C2 I2 180.000 0.000 0
2IB var_1 C6 C1 C H1 90.032 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
2IB plan-1 C1 0.020
2IB plan-1 C 0.020
2IB plan-1 C2 0.020
2IB plan-1 C6 0.020
2IB plan-1 C3 0.020
2IB plan-1 C4 0.020
2IB plan-1 C5 0.020
2IB plan-1 I2 0.020
2IB plan-1 H3 0.020
2IB plan-1 H4 0.020
2IB plan-1 H5 0.020
2IB plan-1 H6 0.020
# ------------------------------------------------------
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