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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
PIW PIW '1-phenyl-1H-imidazole ' non-polymer 19 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PIW
#
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
PIW H11 H H 0.000 0.003 -0.002 0.007
PIW C11 C CR16 0.000 -1.021 0.350 0.005
PIW C10 C CR16 0.000 -1.287 1.707 0.014
PIW H10 H H 0.000 -0.470 2.418 0.013
PIW C9 C CR16 0.000 -2.594 2.156 0.026
PIW H9 H H 0.000 -2.800 3.219 0.039
PIW C8 C CR16 0.000 -3.640 1.251 0.020
PIW H8 H H 0.000 -4.663 1.606 0.030
PIW C7 C CR16 0.000 -3.380 -0.106 0.003
PIW H7 H H 0.000 -4.199 -0.815 -0.003
PIW C6 C CR6 0.000 -2.068 -0.560 -0.008
PIW N1 N NR5 0.000 -1.802 -1.937 -0.025
PIW C5 C CR15 0.000 -2.730 -2.947 -0.033
PIW H5 H H 0.000 -3.807 -2.834 -0.025
PIW C4 C CR15 0.000 -2.044 -4.106 -0.052
PIW H4 H H 0.000 -2.476 -5.099 -0.068
PIW N3 N NRD5 0.000 -0.734 -3.818 -0.048
PIW C2 C CR15 0.000 -0.576 -2.522 -0.032
PIW H2 H H 0.000 0.373 -2.001 -0.025
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
PIW H11 n/a C11 START
PIW C11 H11 C6 .
PIW C10 C11 C9 .
PIW H10 C10 . .
PIW C9 C10 C8 .
PIW H9 C9 . .
PIW C8 C9 C7 .
PIW H8 C8 . .
PIW C7 C8 H7 .
PIW H7 C7 . .
PIW C6 C11 N1 .
PIW N1 C6 C5 .
PIW C5 N1 C4 .
PIW H5 C5 . .
PIW C4 C5 N3 .
PIW H4 C4 . .
PIW N3 C4 C2 .
PIW C2 N3 H2 .
PIW H2 C2 . END
PIW N1 C2 . ADD
PIW C6 C7 . 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
PIW N1 C2 single 1.337 0.020
PIW C5 N1 single 1.337 0.020
PIW N1 C6 single 1.337 0.020
PIW C2 N3 double 1.350 0.020
PIW H2 C2 single 1.083 0.020
PIW N3 C4 single 1.350 0.020
PIW C4 C5 double 1.380 0.020
PIW H4 C4 single 1.083 0.020
PIW H5 C5 single 1.083 0.020
PIW C6 C11 double 1.390 0.020
PIW C6 C7 single 1.390 0.020
PIW C7 C8 double 1.390 0.020
PIW H7 C7 single 1.083 0.020
PIW C8 C9 single 1.390 0.020
PIW H8 C8 single 1.083 0.020
PIW C9 C10 double 1.390 0.020
PIW H9 C9 single 1.083 0.020
PIW C10 C11 single 1.390 0.020
PIW H10 C10 single 1.083 0.020
PIW C11 H11 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
PIW H11 C11 C10 120.000 3.000
PIW H11 C11 C6 120.000 3.000
PIW C10 C11 C6 120.000 3.000
PIW C11 C10 H10 120.000 3.000
PIW C11 C10 C9 120.000 3.000
PIW H10 C10 C9 120.000 3.000
PIW C10 C9 H9 120.000 3.000
PIW C10 C9 C8 120.000 3.000
PIW H9 C9 C8 120.000 3.000
PIW C9 C8 H8 120.000 3.000
PIW C9 C8 C7 120.000 3.000
PIW H8 C8 C7 120.000 3.000
PIW C8 C7 H7 120.000 3.000
PIW C8 C7 C6 120.000 3.000
PIW H7 C7 C6 120.000 3.000
PIW C11 C6 N1 132.000 3.000
PIW C11 C6 C7 120.000 3.000
PIW N1 C6 C7 132.000 3.000
PIW C6 N1 C5 108.000 3.000
PIW C6 N1 C2 108.000 3.000
PIW C5 N1 C2 108.000 3.000
PIW N1 C5 H5 126.000 3.000
PIW N1 C5 C4 108.000 3.000
PIW H5 C5 C4 126.000 3.000
PIW C5 C4 H4 126.000 3.000
PIW C5 C4 N3 108.000 3.000
PIW H4 C4 N3 126.000 3.000
PIW C4 N3 C2 108.000 3.000
PIW N3 C2 H2 126.000 3.000
PIW N3 C2 N1 108.000 3.000
PIW H2 C2 N1 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
PIW CONST_1 H11 C11 C10 C9 180.000 0.000 0
PIW CONST_2 C11 C10 C9 C8 0.000 0.000 0
PIW CONST_3 C10 C9 C8 C7 0.000 0.000 0
PIW CONST_4 C9 C8 C7 C6 0.000 0.000 0
PIW CONST_5 H11 C11 C6 N1 0.000 0.000 0
PIW CONST_6 C11 C6 C7 C8 0.000 0.000 0
PIW var_1 C11 C6 N1 C5 179.705 20.000 1
PIW CONST_7 C6 N1 C2 N3 180.000 0.000 0
PIW CONST_8 C6 N1 C5 C4 180.000 0.000 0
PIW CONST_9 N1 C5 C4 N3 0.000 0.000 0
PIW CONST_10 C5 C4 N3 C2 0.000 0.000 0
PIW CONST_11 C4 N3 C2 N1 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
PIW plan-1 N1 0.020
PIW plan-1 C2 0.020
PIW plan-1 C5 0.020
PIW plan-1 C6 0.020
PIW plan-1 N3 0.020
PIW plan-1 C4 0.020
PIW plan-1 H2 0.020
PIW plan-1 H4 0.020
PIW plan-1 H5 0.020
PIW plan-2 C6 0.020
PIW plan-2 N1 0.020
PIW plan-2 C7 0.020
PIW plan-2 C11 0.020
PIW plan-2 C8 0.020
PIW plan-2 C9 0.020
PIW plan-2 C10 0.020
PIW plan-2 H7 0.020
PIW plan-2 H8 0.020
PIW plan-2 H9 0.020
PIW plan-2 H10 0.020
PIW plan-2 H11 0.020
# ------------------------------------------------------
|
