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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
DBE DBE 'bis(4-hydroxyphenyl)methanone ' non-polymer 26 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBE
#
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
DBE O10 O O 0.000 0.000 0.000 0.000
DBE C11 C C 0.000 0.477 0.494 1.029
DBE C12 C CR6 0.000 1.846 1.197 0.937
DBE C4 C CR16 0.000 2.432 1.743 2.111
DBE H4 H H 0.000 1.917 1.664 3.060
DBE C10 C CR16 0.000 2.530 1.302 -0.322
DBE H10 H H 0.000 2.082 0.887 -1.216
DBE C1 C CR16 0.000 3.800 1.954 -0.395
DBE H1 H H 0.000 4.323 2.038 -1.339
DBE C6 C CR6 0.000 4.360 2.488 0.792
DBE O23 O OH1 0.000 5.555 3.105 0.748
DBE H23 H H 0.000 6.130 2.735 1.429
DBE C5 C CR16 0.000 3.690 2.389 2.042
DBE H5 H H 0.000 4.139 2.806 2.935
DBE C13 C CR6 0.000 -0.344 0.368 2.307
DBE C14 C CR16 0.000 -1.506 1.182 2.504
DBE H14 H H 0.000 -1.810 1.891 1.744
DBE C15 C CR16 0.000 -2.254 1.052 3.695
DBE H15 H H 0.000 -3.134 1.665 3.848
DBE C16 C CR6 0.000 -1.859 0.123 4.693
DBE O24 O OH1 0.000 -2.592 0.017 5.835
DBE H24 H H 0.000 -2.184 -0.636 6.419
DBE C17 C CR16 0.000 -0.718 -0.689 4.516
DBE H17 H H 0.000 -0.427 -1.396 5.284
DBE C18 C CR16 0.000 0.048 -0.573 3.320
DBE H18 H H 0.000 0.924 -1.193 3.175
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
DBE O10 n/a C11 START
DBE C11 O10 C13 .
DBE C12 C11 C10 .
DBE C4 C12 H4 .
DBE H4 C4 . .
DBE C10 C12 C1 .
DBE H10 C10 . .
DBE C1 C10 C6 .
DBE H1 C1 . .
DBE C6 C1 C5 .
DBE O23 C6 H23 .
DBE H23 O23 . .
DBE C5 C6 H5 .
DBE H5 C5 . .
DBE C13 C11 C14 .
DBE C14 C13 C15 .
DBE H14 C14 . .
DBE C15 C14 C16 .
DBE H15 C15 . .
DBE C16 C15 C17 .
DBE O24 C16 H24 .
DBE H24 O24 . .
DBE C17 C16 C18 .
DBE H17 C17 . .
DBE C18 C17 H18 .
DBE H18 C18 . END
DBE C5 C4 . ADD
DBE C13 C18 . 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
DBE C6 C1 double 1.390 0.020
DBE C1 C10 single 1.390 0.020
DBE C5 C4 double 1.390 0.020
DBE C4 C12 single 1.390 0.020
DBE C5 C6 single 1.390 0.020
DBE O23 C6 single 1.362 0.020
DBE C11 O10 double 1.220 0.020
DBE C12 C11 single 1.500 0.020
DBE C13 C11 single 1.500 0.020
DBE C10 C12 double 1.390 0.020
DBE C14 C13 double 1.390 0.020
DBE C13 C18 single 1.390 0.020
DBE C15 C14 single 1.390 0.020
DBE C16 C15 double 1.390 0.020
DBE C17 C16 single 1.390 0.020
DBE O24 C16 single 1.362 0.020
DBE C18 C17 double 1.390 0.020
DBE H1 C1 single 1.083 0.020
DBE H10 C10 single 1.083 0.020
DBE H4 C4 single 1.083 0.020
DBE H5 C5 single 1.083 0.020
DBE H23 O23 single 0.967 0.020
DBE H14 C14 single 1.083 0.020
DBE H18 C18 single 1.083 0.020
DBE H15 C15 single 1.083 0.020
DBE H17 C17 single 1.083 0.020
DBE H24 O24 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
DBE O10 C11 C12 120.500 3.000
DBE O10 C11 C13 120.500 3.000
DBE C12 C11 C13 120.000 3.000
DBE C11 C12 C4 120.000 3.000
DBE C11 C12 C10 120.000 3.000
DBE C4 C12 C10 120.000 3.000
DBE C12 C4 H4 120.000 3.000
DBE C12 C4 C5 120.000 3.000
DBE H4 C4 C5 120.000 3.000
DBE C12 C10 H10 120.000 3.000
DBE C12 C10 C1 120.000 3.000
DBE H10 C10 C1 120.000 3.000
DBE C10 C1 H1 120.000 3.000
DBE C10 C1 C6 120.000 3.000
DBE H1 C1 C6 120.000 3.000
DBE C1 C6 O23 120.000 3.000
DBE C1 C6 C5 120.000 3.000
DBE O23 C6 C5 120.000 3.000
DBE C6 O23 H23 109.470 3.000
DBE C6 C5 H5 120.000 3.000
DBE C6 C5 C4 120.000 3.000
DBE H5 C5 C4 120.000 3.000
DBE C11 C13 C14 120.000 3.000
DBE C11 C13 C18 120.000 3.000
DBE C14 C13 C18 120.000 3.000
DBE C13 C14 H14 120.000 3.000
DBE C13 C14 C15 120.000 3.000
DBE H14 C14 C15 120.000 3.000
DBE C14 C15 H15 120.000 3.000
DBE C14 C15 C16 120.000 3.000
DBE H15 C15 C16 120.000 3.000
DBE C15 C16 O24 120.000 3.000
DBE C15 C16 C17 120.000 3.000
DBE O24 C16 C17 120.000 3.000
DBE C16 O24 H24 109.470 3.000
DBE C16 C17 H17 120.000 3.000
DBE C16 C17 C18 120.000 3.000
DBE H17 C17 C18 120.000 3.000
DBE C17 C18 H18 120.000 3.000
DBE C17 C18 C13 120.000 3.000
DBE H18 C18 C13 120.000 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
DBE var_1 O10 C11 C12 C10 1.542 20.000 1
DBE CONST_1 C11 C12 C4 C5 180.000 0.000 0
DBE CONST_2 C11 C12 C10 C1 180.000 0.000 0
DBE CONST_3 C12 C10 C1 C6 0.000 0.000 0
DBE CONST_4 C10 C1 C6 C5 0.000 0.000 0
DBE var_2 C1 C6 O23 H23 -129.282 20.000 1
DBE CONST_5 C1 C6 C5 C4 0.000 0.000 0
DBE CONST_6 C6 C5 C4 C12 0.000 0.000 0
DBE var_3 O10 C11 C13 C14 -74.692 20.000 1
DBE CONST_7 C11 C13 C18 C17 180.000 0.000 0
DBE CONST_8 C11 C13 C14 C15 180.000 0.000 0
DBE CONST_9 C13 C14 C15 C16 0.000 0.000 0
DBE CONST_10 C14 C15 C16 C17 0.000 0.000 0
DBE var_4 C15 C16 O24 H24 -178.519 20.000 1
DBE CONST_11 C15 C16 C17 C18 0.000 0.000 0
DBE CONST_12 C16 C17 C18 C13 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
DBE plan-1 C5 0.020
DBE plan-1 C4 0.020
DBE plan-1 C6 0.020
DBE plan-1 H5 0.020
DBE plan-1 C10 0.020
DBE plan-1 C1 0.020
DBE plan-1 C12 0.020
DBE plan-1 H4 0.020
DBE plan-1 H10 0.020
DBE plan-1 H1 0.020
DBE plan-1 O23 0.020
DBE plan-1 C11 0.020
DBE plan-2 C11 0.020
DBE plan-2 C12 0.020
DBE plan-2 O10 0.020
DBE plan-2 C13 0.020
DBE plan-3 C13 0.020
DBE plan-3 C11 0.020
DBE plan-3 C18 0.020
DBE plan-3 C14 0.020
DBE plan-3 C17 0.020
DBE plan-3 C16 0.020
DBE plan-3 C15 0.020
DBE plan-3 H18 0.020
DBE plan-3 H17 0.020
DBE plan-3 O24 0.020
DBE plan-3 H15 0.020
DBE plan-3 H14 0.020
# ------------------------------------------------------
|
