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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
2OH 2OH '4,4'-PROPANE-2,2-DIYLDIPHENOL ' non-polymer 33 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2OH
#
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
2OH O1 O OH1 0.000 0.000 0.000 0.000
2OH HO1 H H 0.000 0.422 0.646 0.583
2OH C8 C CR6 0.000 -1.347 0.199 0.001
2OH C9 C CR16 0.000 -1.925 1.053 0.941
2OH H9 H H 0.000 -1.302 1.557 1.670
2OH C10 C CR16 0.000 -3.305 1.258 0.940
2OH H10 H H 0.000 -3.782 1.915 1.657
2OH C7 C CR16 0.000 -2.148 -0.450 -0.938
2OH H7 H H 0.000 -1.698 -1.113 -1.667
2OH C6 C CR16 0.000 -3.528 -0.245 -0.938
2OH H6 H H 0.000 -4.175 -0.735 -1.655
2OH C1 C CR6 0.000 -4.019 0.595 0.000
2OH C2 C CT 0.000 -5.581 0.828 0.000
2OH C5 C CH3 0.000 -6.263 0.056 -1.188
2OH H53 H H 0.000 -5.872 0.396 -2.116
2OH H52 H H 0.000 -6.078 -0.987 -1.098
2OH H51 H H 0.000 -7.313 0.221 -1.175
2OH C3 C CH3 0.000 -5.761 2.346 -0.398
2OH H33 H H 0.000 -5.370 2.974 0.366
2OH H32 H H 0.000 -5.246 2.550 -1.306
2OH H31 H H 0.000 -6.792 2.570 -0.531
2OH C4 C CR6 0.000 -6.220 0.424 1.286
2OH C11 C CR16 0.000 -6.123 -0.895 1.729
2OH H11 H H 0.000 -5.582 -1.625 1.139
2OH C12 C CR16 0.000 -6.720 -1.274 2.930
2OH H12 H H 0.000 -6.645 -2.298 3.274
2OH C15 C CR16 0.000 -6.915 1.364 2.046
2OH H15 H H 0.000 -6.990 2.389 1.703
2OH C14 C CR16 0.000 -7.512 0.987 3.248
2OH H14 H H 0.000 -8.051 1.717 3.839
2OH C13 C CR6 0.000 -7.416 -0.333 3.690
2OH O2 O OH1 0.000 -8.000 -0.703 4.862
2OH HO2 H H 0.000 -8.009 -1.667 4.928
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
2OH O1 n/a C8 START
2OH HO1 O1 . .
2OH C8 O1 C7 .
2OH C9 C8 C10 .
2OH H9 C9 . .
2OH C10 C9 H10 .
2OH H10 C10 . .
2OH C7 C8 C6 .
2OH H7 C7 . .
2OH C6 C7 C1 .
2OH H6 C6 . .
2OH C1 C6 C2 .
2OH C2 C1 C4 .
2OH C5 C2 H51 .
2OH H53 C5 . .
2OH H52 C5 . .
2OH H51 C5 . .
2OH C3 C2 H31 .
2OH H33 C3 . .
2OH H32 C3 . .
2OH H31 C3 . .
2OH C4 C2 C15 .
2OH C11 C4 C12 .
2OH H11 C11 . .
2OH C12 C11 H12 .
2OH H12 C12 . .
2OH C15 C4 C14 .
2OH H15 C15 . .
2OH C14 C15 C13 .
2OH H14 C14 . .
2OH C13 C14 O2 .
2OH O2 C13 HO2 .
2OH HO2 O2 . END
2OH C13 C12 . ADD
2OH C1 C10 . 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
2OH O2 C13 single 1.362 0.020
2OH HO2 O2 single 0.967 0.020
2OH C13 C12 single 1.390 0.020
2OH C13 C14 double 1.390 0.020
2OH C12 C11 double 1.390 0.020
2OH H12 C12 single 1.083 0.020
2OH C11 C4 single 1.390 0.020
2OH H11 C11 single 1.083 0.020
2OH C14 C15 single 1.390 0.020
2OH H14 C14 single 1.083 0.020
2OH C15 C4 double 1.390 0.020
2OH H15 C15 single 1.083 0.020
2OH C4 C2 single 1.500 0.020
2OH C2 C1 single 1.500 0.020
2OH C3 C2 single 1.524 0.020
2OH C5 C2 single 1.524 0.020
2OH H31 C3 single 1.059 0.020
2OH H32 C3 single 1.059 0.020
2OH H33 C3 single 1.059 0.020
2OH H51 C5 single 1.059 0.020
2OH H52 C5 single 1.059 0.020
2OH H53 C5 single 1.059 0.020
2OH C1 C10 double 1.390 0.020
2OH C1 C6 single 1.390 0.020
2OH C10 C9 single 1.390 0.020
2OH H10 C10 single 1.083 0.020
2OH C9 C8 double 1.390 0.020
2OH H9 C9 single 1.083 0.020
2OH C6 C7 double 1.390 0.020
2OH H6 C6 single 1.083 0.020
2OH C7 C8 single 1.390 0.020
2OH H7 C7 single 1.083 0.020
2OH C8 O1 single 1.362 0.020
2OH HO1 O1 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
2OH HO1 O1 C8 109.470 3.000
2OH O1 C8 C9 120.000 3.000
2OH O1 C8 C7 120.000 3.000
2OH C9 C8 C7 120.000 3.000
2OH C8 C9 H9 120.000 3.000
2OH C8 C9 C10 120.000 3.000
2OH H9 C9 C10 120.000 3.000
2OH C9 C10 H10 120.000 3.000
2OH C9 C10 C1 120.000 3.000
2OH H10 C10 C1 120.000 3.000
2OH C8 C7 H7 120.000 3.000
2OH C8 C7 C6 120.000 3.000
2OH H7 C7 C6 120.000 3.000
2OH C7 C6 H6 120.000 3.000
2OH C7 C6 C1 120.000 3.000
2OH H6 C6 C1 120.000 3.000
2OH C6 C1 C2 120.000 3.000
2OH C6 C1 C10 120.000 3.000
2OH C2 C1 C10 120.000 3.000
2OH C1 C2 C5 109.500 3.000
2OH C1 C2 C3 109.500 3.000
2OH C1 C2 C4 109.500 3.000
2OH C5 C2 C3 111.000 3.000
2OH C5 C2 C4 109.500 3.000
2OH C3 C2 C4 109.500 3.000
2OH C2 C5 H53 109.470 3.000
2OH C2 C5 H52 109.470 3.000
2OH C2 C5 H51 109.470 3.000
2OH H53 C5 H52 109.470 3.000
2OH H53 C5 H51 109.470 3.000
2OH H52 C5 H51 109.470 3.000
2OH C2 C3 H33 109.470 3.000
2OH C2 C3 H32 109.470 3.000
2OH C2 C3 H31 109.470 3.000
2OH H33 C3 H32 109.470 3.000
2OH H33 C3 H31 109.470 3.000
2OH H32 C3 H31 109.470 3.000
2OH C2 C4 C11 120.000 3.000
2OH C2 C4 C15 120.000 3.000
2OH C11 C4 C15 120.000 3.000
2OH C4 C11 H11 120.000 3.000
2OH C4 C11 C12 120.000 3.000
2OH H11 C11 C12 120.000 3.000
2OH C11 C12 H12 120.000 3.000
2OH C11 C12 C13 120.000 3.000
2OH H12 C12 C13 120.000 3.000
2OH C4 C15 H15 120.000 3.000
2OH C4 C15 C14 120.000 3.000
2OH H15 C15 C14 120.000 3.000
2OH C15 C14 H14 120.000 3.000
2OH C15 C14 C13 120.000 3.000
2OH H14 C14 C13 120.000 3.000
2OH C14 C13 O2 120.000 3.000
2OH C14 C13 C12 120.000 3.000
2OH O2 C13 C12 120.000 3.000
2OH C13 O2 HO2 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
2OH var_1 HO1 O1 C8 C7 168.690 20.000 1
2OH CONST_1 O1 C8 C9 C10 180.000 0.000 0
2OH CONST_2 C8 C9 C10 C1 0.000 0.000 0
2OH CONST_3 O1 C8 C7 C6 180.000 0.000 0
2OH CONST_4 C8 C7 C6 C1 0.000 0.000 0
2OH CONST_5 C7 C6 C1 C2 180.000 0.000 0
2OH CONST_6 C6 C1 C10 C9 0.000 0.000 0
2OH var_2 C6 C1 C2 C4 120.037 20.000 1
2OH var_3 C1 C2 C5 H51 179.973 20.000 1
2OH var_4 C1 C2 C3 H31 173.685 20.000 1
2OH var_5 C1 C2 C4 C15 120.041 20.000 1
2OH CONST_7 C2 C4 C11 C12 180.000 0.000 0
2OH CONST_8 C4 C11 C12 C13 0.000 0.000 0
2OH CONST_9 C2 C4 C15 C14 180.000 0.000 0
2OH CONST_10 C4 C15 C14 C13 0.000 0.000 0
2OH CONST_11 C15 C14 C13 O2 180.000 0.000 0
2OH CONST_12 C14 C13 C12 C11 0.000 0.000 0
2OH var_6 C14 C13 O2 HO2 167.746 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
2OH chir_01 C2 C4 C3 C5 positiv
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
2OH plan-1 C13 0.020
2OH plan-1 O2 0.020
2OH plan-1 C12 0.020
2OH plan-1 C14 0.020
2OH plan-1 C11 0.020
2OH plan-1 C15 0.020
2OH plan-1 C4 0.020
2OH plan-1 H12 0.020
2OH plan-1 H11 0.020
2OH plan-1 H14 0.020
2OH plan-1 H15 0.020
2OH plan-1 C2 0.020
2OH plan-2 C1 0.020
2OH plan-2 C2 0.020
2OH plan-2 C10 0.020
2OH plan-2 C6 0.020
2OH plan-2 C9 0.020
2OH plan-2 C7 0.020
2OH plan-2 C8 0.020
2OH plan-2 H10 0.020
2OH plan-2 H9 0.020
2OH plan-2 H6 0.020
2OH plan-2 H7 0.020
2OH plan-2 O1 0.020
# ------------------------------------------------------
|
