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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
PIM PIM '4-PHENYL-1H-IMIDAZOLE ' non-polymer 19 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PIM
#
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
PIM H11 H H 0.000 0.004 -0.008 -0.001
PIM C11 C CR16 0.000 -0.554 0.014 0.927
PIM C10 C CR16 0.000 0.089 0.303 2.113
PIM H10 H H 0.000 1.150 0.519 2.113
PIM C9 C CR16 0.000 -0.619 0.319 3.302
PIM H9 H H 0.000 -0.108 0.541 4.231
PIM C8 C CR16 0.000 -1.976 0.052 3.308
PIM H8 H H 0.000 -2.525 0.067 4.241
PIM C7 C CR16 0.000 -2.632 -0.233 2.129
PIM H7 H H 0.000 -3.694 -0.443 2.135
PIM C6 C CR6 0.000 -1.923 -0.250 0.926
PIM C5 C CR5 0.000 -2.621 -0.556 -0.342
PIM N1 N NR15 0.000 -2.423 0.058 -1.557
PIM HN1 H H 0.000 -1.752 0.826 -1.760
PIM C4 C CR15 0.000 -3.589 -1.491 -0.534
PIM H4 H H 0.000 -3.993 -2.155 0.220
PIM N3 N NRD5 0.000 -3.953 -1.447 -1.820
PIM C2 C CR15 0.000 -3.265 -0.527 -2.438
PIM H2 H H 0.000 -3.353 -0.273 -3.487
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
PIM H11 n/a C11 START
PIM C11 H11 C6 .
PIM C10 C11 C9 .
PIM H10 C10 . .
PIM C9 C10 C8 .
PIM H9 C9 . .
PIM C8 C9 C7 .
PIM H8 C8 . .
PIM C7 C8 H7 .
PIM H7 C7 . .
PIM C6 C11 C5 .
PIM C5 C6 C4 .
PIM N1 C5 HN1 .
PIM HN1 N1 . .
PIM C4 C5 N3 .
PIM H4 C4 . .
PIM N3 C4 C2 .
PIM C2 N3 H2 .
PIM H2 C2 . END
PIM N1 C2 . ADD
PIM 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
PIM N1 C2 single 1.350 0.020
PIM N1 C5 single 1.340 0.020
PIM HN1 N1 single 1.040 0.020
PIM C2 N3 double 1.350 0.020
PIM H2 C2 single 1.083 0.020
PIM N3 C4 single 1.350 0.020
PIM C4 C5 double 1.387 0.020
PIM H4 C4 single 1.083 0.020
PIM C5 C6 single 1.490 0.020
PIM C6 C7 double 1.390 0.020
PIM C6 C11 single 1.390 0.020
PIM C7 C8 single 1.390 0.020
PIM H7 C7 single 1.083 0.020
PIM C8 C9 double 1.390 0.020
PIM H8 C8 single 1.083 0.020
PIM C9 C10 single 1.390 0.020
PIM H9 C9 single 1.083 0.020
PIM C10 C11 double 1.390 0.020
PIM H10 C10 single 1.083 0.020
PIM 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
PIM H11 C11 C10 120.000 3.000
PIM H11 C11 C6 120.000 3.000
PIM C10 C11 C6 120.000 3.000
PIM C11 C10 H10 120.000 3.000
PIM C11 C10 C9 120.000 3.000
PIM H10 C10 C9 120.000 3.000
PIM C10 C9 H9 120.000 3.000
PIM C10 C9 C8 120.000 3.000
PIM H9 C9 C8 120.000 3.000
PIM C9 C8 H8 120.000 3.000
PIM C9 C8 C7 120.000 3.000
PIM H8 C8 C7 120.000 3.000
PIM C8 C7 H7 120.000 3.000
PIM C8 C7 C6 120.000 3.000
PIM H7 C7 C6 120.000 3.000
PIM C11 C6 C5 120.000 3.000
PIM C11 C6 C7 120.000 3.000
PIM C5 C6 C7 120.000 3.000
PIM C6 C5 N1 108.000 3.000
PIM C6 C5 C4 126.000 3.000
PIM N1 C5 C4 108.000 3.000
PIM C5 N1 HN1 126.000 3.000
PIM C5 N1 C2 108.000 3.000
PIM HN1 N1 C2 126.000 3.000
PIM C5 C4 H4 126.000 3.000
PIM C5 C4 N3 108.000 3.000
PIM H4 C4 N3 126.000 3.000
PIM C4 N3 C2 108.000 3.000
PIM N3 C2 H2 126.000 3.000
PIM N3 C2 N1 108.000 3.000
PIM 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
PIM CONST_1 H11 C11 C10 C9 180.000 0.000 0
PIM CONST_2 C11 C10 C9 C8 0.000 0.000 0
PIM CONST_3 C10 C9 C8 C7 0.000 0.000 0
PIM CONST_4 C9 C8 C7 C6 0.000 0.000 0
PIM CONST_5 H11 C11 C6 C5 0.000 0.000 0
PIM CONST_6 C11 C6 C7 C8 0.000 0.000 0
PIM var_1 C11 C6 C5 C4 139.735 20.000 1
PIM CONST_7 C6 C5 N1 C2 180.000 0.000 0
PIM CONST_8 C5 N1 C2 N3 0.000 0.000 0
PIM CONST_9 C6 C5 C4 N3 180.000 0.000 0
PIM CONST_10 C5 C4 N3 C2 0.000 0.000 0
PIM 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
PIM plan-1 N1 0.020
PIM plan-1 C2 0.020
PIM plan-1 C5 0.020
PIM plan-1 HN1 0.020
PIM plan-1 N3 0.020
PIM plan-1 C4 0.020
PIM plan-1 H2 0.020
PIM plan-1 H4 0.020
PIM plan-1 C6 0.020
PIM plan-2 C6 0.020
PIM plan-2 C5 0.020
PIM plan-2 C7 0.020
PIM plan-2 C11 0.020
PIM plan-2 C8 0.020
PIM plan-2 C9 0.020
PIM plan-2 C10 0.020
PIM plan-2 H7 0.020
PIM plan-2 H8 0.020
PIM plan-2 H9 0.020
PIM plan-2 H10 0.020
PIM plan-2 H11 0.020
# ------------------------------------------------------
|
