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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
AC6 AC6 'P-HYDROXYACETOPHENONE ' non-polymer 18 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AC6
#
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
AC6 O2 O O 0.000 0.000 0.000 0.000
AC6 C7 C C 0.000 -0.869 0.847 -0.003
AC6 C8 C CH3 0.000 -0.495 2.308 -0.003
AC6 H83 H H 0.000 -0.887 2.775 -0.869
AC6 H82 H H 0.000 -0.895 2.776 0.860
AC6 H81 H H 0.000 0.560 2.404 0.002
AC6 C4 C CR6 0.000 -2.283 0.451 -0.008
AC6 C3 C CR16 0.000 -2.631 -0.905 -0.008
AC6 H3 H H 0.000 -1.858 -1.664 -0.005
AC6 C2 C CR16 0.000 -3.953 -1.270 -0.013
AC6 H2 H H 0.000 -4.225 -2.319 -0.014
AC6 C5 C CR16 0.000 -3.286 1.427 -0.005
AC6 H5 H H 0.000 -3.020 2.477 0.005
AC6 C6 C CR16 0.000 -4.605 1.052 -0.016
AC6 H6 H H 0.000 -5.382 1.807 -0.024
AC6 C1 C CR6 0.000 -4.946 -0.297 -0.016
AC6 O1 O OH1 0.000 -6.252 -0.663 -0.021
AC6 HO1 H H 0.000 -6.564 -0.749 0.890
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
AC6 O2 n/a C7 START
AC6 C7 O2 C4 .
AC6 C8 C7 H81 .
AC6 H83 C8 . .
AC6 H82 C8 . .
AC6 H81 C8 . .
AC6 C4 C7 C5 .
AC6 C3 C4 C2 .
AC6 H3 C3 . .
AC6 C2 C3 H2 .
AC6 H2 C2 . .
AC6 C5 C4 C6 .
AC6 H5 C5 . .
AC6 C6 C5 C1 .
AC6 H6 C6 . .
AC6 C1 C6 O1 .
AC6 O1 C1 HO1 .
AC6 HO1 O1 . END
AC6 C1 C2 . 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
AC6 C1 C2 double 1.390 0.020
AC6 C1 C6 single 1.390 0.020
AC6 O1 C1 single 1.362 0.020
AC6 C2 C3 single 1.390 0.020
AC6 H2 C2 single 1.083 0.020
AC6 C3 C4 double 1.390 0.020
AC6 H3 C3 single 1.083 0.020
AC6 C5 C4 single 1.390 0.020
AC6 C4 C7 single 1.500 0.020
AC6 C6 C5 double 1.390 0.020
AC6 H5 C5 single 1.083 0.020
AC6 H6 C6 single 1.083 0.020
AC6 HO1 O1 single 0.967 0.020
AC6 C7 O2 double 1.220 0.020
AC6 C8 C7 single 1.500 0.020
AC6 H81 C8 single 1.059 0.020
AC6 H82 C8 single 1.059 0.020
AC6 H83 C8 single 1.059 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
AC6 O2 C7 C8 123.000 3.000
AC6 O2 C7 C4 120.500 3.000
AC6 C8 C7 C4 120.000 3.000
AC6 C7 C8 H83 109.470 3.000
AC6 C7 C8 H82 109.470 3.000
AC6 C7 C8 H81 109.470 3.000
AC6 H83 C8 H82 109.470 3.000
AC6 H83 C8 H81 109.470 3.000
AC6 H82 C8 H81 109.470 3.000
AC6 C7 C4 C3 120.000 3.000
AC6 C7 C4 C5 120.000 3.000
AC6 C3 C4 C5 120.000 3.000
AC6 C4 C3 H3 120.000 3.000
AC6 C4 C3 C2 120.000 3.000
AC6 H3 C3 C2 120.000 3.000
AC6 C3 C2 H2 120.000 3.000
AC6 C3 C2 C1 120.000 3.000
AC6 H2 C2 C1 120.000 3.000
AC6 C4 C5 H5 120.000 3.000
AC6 C4 C5 C6 120.000 3.000
AC6 H5 C5 C6 120.000 3.000
AC6 C5 C6 H6 120.000 3.000
AC6 C5 C6 C1 120.000 3.000
AC6 H6 C6 C1 120.000 3.000
AC6 C6 C1 O1 120.000 3.000
AC6 C6 C1 C2 120.000 3.000
AC6 O1 C1 C2 120.000 3.000
AC6 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
AC6 var_1 O2 C7 C8 H81 -0.102 20.000 1
AC6 var_2 O2 C7 C4 C5 179.734 20.000 1
AC6 CONST_1 C7 C4 C3 C2 180.000 0.000 0
AC6 CONST_2 C4 C3 C2 C1 0.000 0.000 0
AC6 CONST_3 C7 C4 C5 C6 180.000 0.000 0
AC6 CONST_4 C4 C5 C6 C1 0.000 0.000 0
AC6 CONST_5 C5 C6 C1 O1 180.000 0.000 0
AC6 CONST_6 C6 C1 C2 C3 0.000 0.000 0
AC6 var_3 C6 C1 O1 HO1 -90.036 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
AC6 plan-1 C1 0.020
AC6 plan-1 C2 0.020
AC6 plan-1 C6 0.020
AC6 plan-1 O1 0.020
AC6 plan-1 C3 0.020
AC6 plan-1 C4 0.020
AC6 plan-1 C5 0.020
AC6 plan-1 H2 0.020
AC6 plan-1 H3 0.020
AC6 plan-1 C7 0.020
AC6 plan-1 H5 0.020
AC6 plan-1 H6 0.020
AC6 plan-2 C7 0.020
AC6 plan-2 C4 0.020
AC6 plan-2 O2 0.020
AC6 plan-2 C8 0.020
# ------------------------------------------------------
|
