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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
KIB KIB '2,6-dimethoxybenzene-1,4-diol ' non-polymer 22 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KIB
#
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
KIB O2 O OH1 0.000 0.000 0.000 0.000
KIB HO2 H H 0.000 0.302 0.117 -0.911
KIB C4 C CR6 0.000 -1.293 -0.419 -0.002
KIB C5 C CR16 0.000 -1.582 -1.775 -0.028
KIB H5 H H 0.000 -0.777 -2.499 -0.047
KIB C6 C CR6 0.000 -2.900 -2.204 -0.029
KIB O3 O O2 0.000 -3.183 -3.533 -0.054
KIB C7 C CH3 0.000 -2.073 -4.433 -0.077
KIB H7B H H 0.000 -1.488 -4.250 -0.942
KIB H7A H H 0.000 -1.479 -4.285 0.787
KIB H7 H H 0.000 -2.426 -5.431 -0.095
KIB C3 C CR16 0.000 -2.322 0.510 0.016
KIB H3 H H 0.000 -2.095 1.569 0.031
KIB C2 C CR6 0.000 -3.642 0.084 0.014
KIB O4 O O2 0.000 -4.650 0.996 0.032
KIB C8 C CH3 0.000 -4.278 2.376 0.051
KIB H8B H H 0.000 -3.701 2.574 0.917
KIB H8A H H 0.000 -3.708 2.601 -0.812
KIB H8 H H 0.000 -5.150 2.977 0.065
KIB C1 C CR6 0.000 -3.933 -1.274 -0.005
KIB O1 O OH1 0.000 -5.228 -1.694 -0.007
KIB HO1 H H 0.000 -5.538 -1.779 -0.919
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
KIB O2 n/a C4 START
KIB HO2 O2 . .
KIB C4 O2 C3 .
KIB C5 C4 C6 .
KIB H5 C5 . .
KIB C6 C5 O3 .
KIB O3 C6 C7 .
KIB C7 O3 H7 .
KIB H7B C7 . .
KIB H7A C7 . .
KIB H7 C7 . .
KIB C3 C4 C2 .
KIB H3 C3 . .
KIB C2 C3 C1 .
KIB O4 C2 C8 .
KIB C8 O4 H8 .
KIB H8B C8 . .
KIB H8A C8 . .
KIB H8 C8 . .
KIB C1 C2 O1 .
KIB O1 C1 HO1 .
KIB HO1 O1 . END
KIB C1 C6 . 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
KIB O1 C1 single 1.362 0.020
KIB HO1 O1 single 0.967 0.020
KIB C1 C6 double 1.487 0.020
KIB C1 C2 single 1.487 0.020
KIB O3 C6 single 1.370 0.020
KIB C6 C5 single 1.390 0.020
KIB C7 O3 single 1.426 0.020
KIB H7 C7 single 1.059 0.020
KIB H7A C7 single 1.059 0.020
KIB H7B C7 single 1.059 0.020
KIB C5 C4 double 1.390 0.020
KIB H5 C5 single 1.083 0.020
KIB C2 C3 double 1.390 0.020
KIB O4 C2 single 1.370 0.020
KIB C8 O4 single 1.426 0.020
KIB H8 C8 single 1.059 0.020
KIB H8A C8 single 1.059 0.020
KIB H8B C8 single 1.059 0.020
KIB C3 C4 single 1.390 0.020
KIB H3 C3 single 1.083 0.020
KIB C4 O2 single 1.362 0.020
KIB HO2 O2 single 0.967 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
KIB HO2 O2 C4 109.470 3.000
KIB O2 C4 C5 120.000 3.000
KIB O2 C4 C3 120.000 3.000
KIB C5 C4 C3 120.000 3.000
KIB C4 C5 H5 120.000 3.000
KIB C4 C5 C6 120.000 3.000
KIB H5 C5 C6 120.000 3.000
KIB C5 C6 O3 120.000 3.000
KIB C5 C6 C1 120.000 3.000
KIB O3 C6 C1 120.000 3.000
KIB C6 O3 C7 120.000 3.000
KIB O3 C7 H7B 109.470 3.000
KIB O3 C7 H7A 109.470 3.000
KIB O3 C7 H7 109.470 3.000
KIB H7B C7 H7A 109.470 3.000
KIB H7B C7 H7 109.470 3.000
KIB H7A C7 H7 109.470 3.000
KIB C4 C3 H3 120.000 3.000
KIB C4 C3 C2 120.000 3.000
KIB H3 C3 C2 120.000 3.000
KIB C3 C2 O4 120.000 3.000
KIB C3 C2 C1 120.000 3.000
KIB O4 C2 C1 120.000 3.000
KIB C2 O4 C8 120.000 3.000
KIB O4 C8 H8B 109.470 3.000
KIB O4 C8 H8A 109.470 3.000
KIB O4 C8 H8 109.470 3.000
KIB H8B C8 H8A 109.470 3.000
KIB H8B C8 H8 109.470 3.000
KIB H8A C8 H8 109.470 3.000
KIB C2 C1 O1 120.000 3.000
KIB C2 C1 C6 120.000 3.000
KIB O1 C1 C6 120.000 3.000
KIB C1 O1 HO1 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
KIB var_1 HO2 O2 C4 C3 -89.728 20.000 1
KIB CONST_1 O2 C4 C5 C6 180.000 0.000 0
KIB CONST_2 C4 C5 C6 O3 180.000 0.000 0
KIB var_2 C5 C6 O3 C7 0.046 20.000 1
KIB var_3 C6 O3 C7 H7 179.991 20.000 1
KIB CONST_3 O2 C4 C3 C2 180.000 0.000 0
KIB CONST_4 C4 C3 C2 C1 0.000 0.000 0
KIB var_4 C3 C2 O4 C8 0.048 20.000 1
KIB var_5 C2 O4 C8 H8 -179.982 20.000 1
KIB CONST_5 C3 C2 C1 O1 180.000 0.000 0
KIB CONST_6 C2 C1 C6 C5 0.000 0.000 0
KIB var_6 C2 C1 O1 HO1 89.938 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
KIB plan-1 C1 0.020
KIB plan-1 O1 0.020
KIB plan-1 C6 0.020
KIB plan-1 C2 0.020
KIB plan-1 C5 0.020
KIB plan-1 C3 0.020
KIB plan-1 C4 0.020
KIB plan-1 O3 0.020
KIB plan-1 H5 0.020
KIB plan-1 O4 0.020
KIB plan-1 H3 0.020
KIB plan-1 O2 0.020
# ------------------------------------------------------
|
