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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
2IH 2IH '1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE' non-polymer 34 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2IH
#
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
2IH H14 H H 0.000 0.003 -0.001 0.001
2IH C14 C CR15 0.000 -0.928 0.473 -0.285
2IH N15 N NRD5 0.000 -1.170 1.792 -0.297
2IH C16 C CR15 0.000 -2.393 2.001 -0.701
2IH H16 H H 0.000 -2.862 2.970 -0.816
2IH C13 C CR15 0.000 -2.046 -0.159 -0.691
2IH H13 H H 0.000 -2.182 -1.229 -0.793
2IH N12 N NR5 0.000 -2.976 0.810 -0.951
2IH C11 C CH2 0.000 -4.348 0.594 -1.419
2IH H111 H H 0.000 -4.386 -0.314 -2.024
2IH H112 H H 0.000 -4.663 1.447 -2.024
2IH C10 C CH2 0.000 -5.281 0.448 -0.216
2IH H101 H H 0.000 -5.241 1.357 0.389
2IH H102 H H 0.000 -4.964 -0.404 0.389
2IH C9 C CH2 0.000 -6.714 0.223 -0.706
2IH H9C1 H H 0.000 -6.753 -0.685 -1.311
2IH H9C2 H H 0.000 -7.029 1.076 -1.311
2IH C8 C CH2 0.000 -7.646 0.077 0.498
2IH H8C1 H H 0.000 -7.605 0.986 1.103
2IH H8C2 H H 0.000 -7.329 -0.775 1.103
2IH C7 C CH2 0.000 -9.078 -0.148 0.008
2IH H7C1 H H 0.000 -9.117 -1.056 -0.597
2IH H7C2 H H 0.000 -9.394 0.705 -0.597
2IH C6 C CH2 0.000 -10.012 -0.294 1.212
2IH H6C1 H H 0.000 -9.971 0.615 1.816
2IH H6C2 H H 0.000 -9.695 -1.146 1.816
2IH N2 N NR5 0.000 -11.384 -0.509 0.743
2IH C1 C CR15 0.000 -11.973 -1.716 0.484
2IH H1 H H 0.000 -11.516 -2.693 0.585
2IH C3 C CR15 0.000 -12.304 0.447 0.493
2IH H3 H H 0.000 -12.154 1.513 0.608
2IH N4 N NRD5 0.000 -13.404 -0.127 0.090
2IH C5 C CR15 0.000 -13.231 -1.457 0.077
2IH H5 H H 0.000 -13.972 -2.193 -0.209
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
2IH H14 n/a C14 START
2IH C14 H14 C13 .
2IH N15 C14 C16 .
2IH C16 N15 H16 .
2IH H16 C16 . .
2IH C13 C14 N12 .
2IH H13 C13 . .
2IH N12 C13 C11 .
2IH C11 N12 C10 .
2IH H111 C11 . .
2IH H112 C11 . .
2IH C10 C11 C9 .
2IH H101 C10 . .
2IH H102 C10 . .
2IH C9 C10 C8 .
2IH H9C1 C9 . .
2IH H9C2 C9 . .
2IH C8 C9 C7 .
2IH H8C1 C8 . .
2IH H8C2 C8 . .
2IH C7 C8 C6 .
2IH H7C1 C7 . .
2IH H7C2 C7 . .
2IH C6 C7 N2 .
2IH H6C1 C6 . .
2IH H6C2 C6 . .
2IH N2 C6 C3 .
2IH C1 N2 H1 .
2IH H1 C1 . .
2IH C3 N2 N4 .
2IH H3 C3 . .
2IH N4 C3 C5 .
2IH C5 N4 H5 .
2IH H5 C5 . END
2IH C1 C5 . ADD
2IH N12 C16 . 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
2IH C1 C5 double 1.380 0.020
2IH C1 N2 single 1.337 0.020
2IH H1 C1 single 1.083 0.020
2IH C5 N4 single 1.350 0.020
2IH H5 C5 single 1.083 0.020
2IH N4 C3 double 1.350 0.020
2IH C3 N2 single 1.337 0.020
2IH H3 C3 single 1.083 0.020
2IH N2 C6 single 1.462 0.020
2IH C6 C7 single 1.524 0.020
2IH H6C1 C6 single 1.092 0.020
2IH H6C2 C6 single 1.092 0.020
2IH C7 C8 single 1.524 0.020
2IH H7C1 C7 single 1.092 0.020
2IH H7C2 C7 single 1.092 0.020
2IH C8 C9 single 1.524 0.020
2IH H8C1 C8 single 1.092 0.020
2IH H8C2 C8 single 1.092 0.020
2IH C9 C10 single 1.524 0.020
2IH H9C1 C9 single 1.092 0.020
2IH H9C2 C9 single 1.092 0.020
2IH C10 C11 single 1.524 0.020
2IH H101 C10 single 1.092 0.020
2IH H102 C10 single 1.092 0.020
2IH C11 N12 single 1.462 0.020
2IH H111 C11 single 1.092 0.020
2IH H112 C11 single 1.092 0.020
2IH N12 C16 single 1.337 0.020
2IH N12 C13 single 1.337 0.020
2IH C16 N15 double 1.350 0.020
2IH H16 C16 single 1.083 0.020
2IH C13 C14 double 1.380 0.020
2IH H13 C13 single 1.083 0.020
2IH N15 C14 single 1.350 0.020
2IH C14 H14 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
2IH H14 C14 N15 126.000 3.000
2IH H14 C14 C13 126.000 3.000
2IH N15 C14 C13 108.000 3.000
2IH C14 N15 C16 108.000 3.000
2IH N15 C16 H16 126.000 3.000
2IH N15 C16 N12 108.000 3.000
2IH H16 C16 N12 126.000 3.000
2IH C14 C13 H13 126.000 3.000
2IH C14 C13 N12 108.000 3.000
2IH H13 C13 N12 126.000 3.000
2IH C13 N12 C11 126.000 3.000
2IH C13 N12 C16 108.000 3.000
2IH C11 N12 C16 126.000 3.000
2IH N12 C11 H111 109.500 3.000
2IH N12 C11 H112 109.500 3.000
2IH N12 C11 C10 109.500 3.000
2IH H111 C11 H112 107.900 3.000
2IH H111 C11 C10 109.470 3.000
2IH H112 C11 C10 109.470 3.000
2IH C11 C10 H101 109.470 3.000
2IH C11 C10 H102 109.470 3.000
2IH C11 C10 C9 111.000 3.000
2IH H101 C10 H102 107.900 3.000
2IH H101 C10 C9 109.470 3.000
2IH H102 C10 C9 109.470 3.000
2IH C10 C9 H9C1 109.470 3.000
2IH C10 C9 H9C2 109.470 3.000
2IH C10 C9 C8 111.000 3.000
2IH H9C1 C9 H9C2 107.900 3.000
2IH H9C1 C9 C8 109.470 3.000
2IH H9C2 C9 C8 109.470 3.000
2IH C9 C8 H8C1 109.470 3.000
2IH C9 C8 H8C2 109.470 3.000
2IH C9 C8 C7 111.000 3.000
2IH H8C1 C8 H8C2 107.900 3.000
2IH H8C1 C8 C7 109.470 3.000
2IH H8C2 C8 C7 109.470 3.000
2IH C8 C7 H7C1 109.470 3.000
2IH C8 C7 H7C2 109.470 3.000
2IH C8 C7 C6 111.000 3.000
2IH H7C1 C7 H7C2 107.900 3.000
2IH H7C1 C7 C6 109.470 3.000
2IH H7C2 C7 C6 109.470 3.000
2IH C7 C6 H6C1 109.470 3.000
2IH C7 C6 H6C2 109.470 3.000
2IH C7 C6 N2 109.500 3.000
2IH H6C1 C6 H6C2 107.900 3.000
2IH H6C1 C6 N2 109.500 3.000
2IH H6C2 C6 N2 109.500 3.000
2IH C6 N2 C1 126.000 3.000
2IH C6 N2 C3 126.000 3.000
2IH C1 N2 C3 108.000 3.000
2IH N2 C1 H1 126.000 3.000
2IH N2 C1 C5 108.000 3.000
2IH H1 C1 C5 126.000 3.000
2IH N2 C3 H3 126.000 3.000
2IH N2 C3 N4 108.000 3.000
2IH H3 C3 N4 126.000 3.000
2IH C3 N4 C5 108.000 3.000
2IH N4 C5 H5 126.000 3.000
2IH N4 C5 C1 108.000 3.000
2IH H5 C5 C1 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
2IH CONST_1 H14 C14 N15 C16 180.000 0.000 0
2IH CONST_2 C14 N15 C16 N12 0.000 0.000 0
2IH CONST_3 H14 C14 C13 N12 180.000 0.000 0
2IH CONST_4 C14 C13 N12 C11 180.000 0.000 0
2IH CONST_5 C13 N12 C16 N15 0.000 0.000 0
2IH var_1 C13 N12 C11 C10 89.999 20.000 1
2IH var_2 N12 C11 C10 C9 180.000 20.000 3
2IH var_3 C11 C10 C9 C8 180.000 20.000 3
2IH var_4 C10 C9 C8 C7 180.000 20.000 3
2IH var_5 C9 C8 C7 C6 180.000 20.000 3
2IH var_6 C8 C7 C6 N2 180.000 20.000 3
2IH var_7 C7 C6 N2 C3 -90.324 20.000 1
2IH CONST_6 C6 N2 C1 C5 180.000 0.000 0
2IH CONST_7 N2 C1 C5 N4 0.000 0.000 0
2IH CONST_8 C6 N2 C3 N4 180.000 0.000 0
2IH CONST_9 N2 C3 N4 C5 0.000 0.000 0
2IH CONST_10 C3 N4 C5 C1 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
2IH plan-1 C1 0.020
2IH plan-1 C5 0.020
2IH plan-1 N2 0.020
2IH plan-1 H1 0.020
2IH plan-1 N4 0.020
2IH plan-1 C3 0.020
2IH plan-1 H5 0.020
2IH plan-1 H3 0.020
2IH plan-1 C6 0.020
2IH plan-2 N12 0.020
2IH plan-2 C11 0.020
2IH plan-2 C16 0.020
2IH plan-2 C13 0.020
2IH plan-2 C14 0.020
2IH plan-2 N15 0.020
2IH plan-2 H16 0.020
2IH plan-2 H13 0.020
2IH plan-2 H14 0.020
# ------------------------------------------------------
|
