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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
2FU 2FU 'BUT-2-ENEDIAL ' non-polymer 10 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2FU
#
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
2FU O8 O O 0.000 0.000 0.000 0.000
2FU C7 C C1 0.000 -0.855 0.000 -0.860
2FU H7 H H 0.000 -0.573 0.000 -1.899
2FU C5 C C1 0.000 -2.275 0.000 -0.486
2FU H5 H H 0.000 -2.558 0.000 0.554
2FU C1 C C1 0.000 -3.225 0.000 -1.441
2FU H1 H H 0.000 -2.943 0.000 -2.480
2FU C2 C C1 0.000 -4.645 0.000 -1.066
2FU H2 H H 0.000 -4.928 0.000 -0.027
2FU O3 O O 0.000 -5.501 0.000 -1.926
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
2FU O8 n/a C7 START
2FU C7 O8 C5 .
2FU H7 C7 . .
2FU C5 C7 C1 .
2FU H5 C5 . .
2FU C1 C5 C2 .
2FU H1 C1 . .
2FU C2 C1 O3 .
2FU H2 C2 . .
2FU O3 C2 . 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
2FU C2 C1 single 1.460 0.020
2FU C1 C5 double 1.330 0.020
2FU H1 C1 single 1.077 0.020
2FU O3 C2 double 1.220 0.020
2FU H2 C2 single 1.077 0.020
2FU C5 C7 single 1.460 0.020
2FU C7 O8 double 1.220 0.020
2FU H7 C7 single 1.077 0.020
2FU H5 C5 single 1.077 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
2FU O8 C7 H7 123.000 3.000
2FU O8 C7 C5 120.000 3.000
2FU H7 C7 C5 120.000 3.000
2FU C7 C5 H5 120.000 3.000
2FU C7 C5 C1 120.000 3.000
2FU H5 C5 C1 120.000 3.000
2FU C5 C1 H1 120.000 3.000
2FU C5 C1 C2 120.000 3.000
2FU H1 C1 C2 120.000 3.000
2FU C1 C2 H2 120.000 3.000
2FU C1 C2 O3 120.000 3.000
2FU H2 C2 O3 123.000 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
2FU var_1 O8 C7 C5 C1 180.000 20.000 1
2FU CONST_1 C7 C5 C1 C2 180.000 0.000 0
2FU var_2 C5 C1 C2 O3 180.000 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
2FU plan-1 C1 0.020
2FU plan-1 C2 0.020
2FU plan-1 C5 0.020
2FU plan-1 H1 0.020
2FU plan-1 C7 0.020
2FU plan-1 H5 0.020
2FU plan-1 H2 0.020
2FU plan-1 H7 0.020
2FU plan-2 C2 0.020
2FU plan-2 C1 0.020
2FU plan-2 O3 0.020
2FU plan-2 H2 0.020
2FU plan-2 H1 0.020
2FU plan-3 C7 0.020
2FU plan-3 C5 0.020
2FU plan-3 O8 0.020
2FU plan-3 H7 0.020
2FU plan-3 H5 0.020
# ------------------------------------------------------
|
