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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
ACN ACN 'ACETONE ' non-polymer 10 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACN
#
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
ACN O O O 0.000 0.000 0.000 0.000
ACN C C C 0.000 -0.953 0.742 0.002
ACN C2 C CH3 0.000 -2.349 0.175 0.000
ACN H23 H H 0.000 -3.003 0.844 -0.498
ACN H22 H H 0.000 -2.352 -0.758 -0.502
ACN H21 H H 0.000 -2.678 0.039 0.998
ACN C1 C CH3 0.000 -0.745 2.235 0.000
ACN H13 H H 0.000 -1.551 2.705 0.501
ACN H12 H H 0.000 0.161 2.467 0.497
ACN H11 H H 0.000 -0.699 2.585 -0.999
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
ACN O n/a C START
ACN C O C1 .
ACN C2 C H21 .
ACN H23 C2 . .
ACN H22 C2 . .
ACN H21 C2 . .
ACN C1 C H11 .
ACN H13 C1 . .
ACN H12 C1 . .
ACN H11 C1 . END
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
ACN C O double 1.220 0.020
ACN C1 C single 1.500 0.020
ACN C2 C single 1.500 0.020
ACN H11 C1 single 1.059 0.020
ACN H12 C1 single 1.059 0.020
ACN H13 C1 single 1.059 0.020
ACN H21 C2 single 1.059 0.020
ACN H22 C2 single 1.059 0.020
ACN H23 C2 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
ACN O C C2 123.000 3.000
ACN O C C1 123.000 3.000
ACN C2 C C1 120.000 3.000
ACN C C2 H23 109.470 3.000
ACN C C2 H22 109.470 3.000
ACN C C2 H21 109.470 3.000
ACN H23 C2 H22 109.470 3.000
ACN H23 C2 H21 109.470 3.000
ACN H22 C2 H21 109.470 3.000
ACN C C1 H13 109.470 3.000
ACN C C1 H12 109.470 3.000
ACN C C1 H11 109.470 3.000
ACN H13 C1 H12 109.470 3.000
ACN H13 C1 H11 109.470 3.000
ACN H12 C1 H11 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
ACN var_1 O C C2 H21 90.013 20.000 1
ACN var_2 O C C1 H11 89.990 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
ACN plan-1 C 0.020
ACN plan-1 O 0.000
ACN plan-1 C1 0.000
ACN plan-1 C2 0.000
# ------------------------------------------------------
|
