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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
OXP OXP '2-OXO-3-PENTENOIC ACID ' non-polymer 13 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OXP
#
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
OXP O2 O OC -0.500 0.000 0.000 0.000
OXP C1 C C 0.000 -1.225 0.000 -0.256
OXP O1 O OC -0.500 -1.614 0.000 -1.445
OXP C2 C C 0.000 -2.221 0.000 0.855
OXP O3 O O 0.000 -1.841 0.000 2.009
OXP C3 C C1 0.000 -3.653 0.000 0.554
OXP H3 H H 0.000 -3.989 0.000 -0.469
OXP C4 C C1 0.000 -4.545 0.000 1.551
OXP H4 H H 0.000 -5.599 0.000 1.329
OXP C5 C CH3 0.000 -4.076 0.000 2.981
OXP H53 H H 0.000 -3.492 -0.865 3.160
OXP H52 H H 0.000 -3.492 0.865 3.160
OXP H51 H H 0.000 -4.916 0.000 3.627
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
OXP O2 n/a C1 START
OXP C1 O2 C2 .
OXP O1 C1 . .
OXP C2 C1 C3 .
OXP O3 C2 . .
OXP C3 C2 C4 .
OXP H3 C3 . .
OXP C4 C3 C5 .
OXP H4 C4 . .
OXP C5 C4 H51 .
OXP H53 C5 . .
OXP H52 C5 . .
OXP H51 C5 . 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
OXP C3 C2 single 1.475 0.020
OXP O3 C2 double 1.220 0.020
OXP C2 C1 single 1.460 0.020
OXP C4 C3 double 1.330 0.020
OXP H3 C3 single 1.077 0.020
OXP C5 C4 single 1.510 0.020
OXP H51 C5 single 1.059 0.020
OXP H52 C5 single 1.059 0.020
OXP H53 C5 single 1.059 0.020
OXP O1 C1 deloc 1.250 0.020
OXP C1 O2 deloc 1.250 0.020
OXP H4 C4 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
OXP O2 C1 O1 123.000 3.000
OXP O2 C1 C2 120.000 3.000
OXP O1 C1 C2 120.000 3.000
OXP C1 C2 O3 120.500 3.000
OXP C1 C2 C3 120.000 3.000
OXP O3 C2 C3 120.500 3.000
OXP C2 C3 H3 120.000 3.000
OXP C2 C3 C4 120.000 3.000
OXP H3 C3 C4 120.000 3.000
OXP C3 C4 H4 120.000 3.000
OXP C3 C4 C5 120.000 3.000
OXP H4 C4 C5 120.000 3.000
OXP C4 C5 H53 109.470 3.000
OXP C4 C5 H52 109.470 3.000
OXP C4 C5 H51 109.470 3.000
OXP H53 C5 H52 109.470 3.000
OXP H53 C5 H51 109.470 3.000
OXP H52 C5 H51 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
OXP var_1 O2 C1 C2 C3 180.000 20.000 1
OXP var_2 C1 C2 C3 C4 180.000 20.000 1
OXP CONST_1 C2 C3 C4 C5 0.000 0.000 0
OXP var_3 C3 C4 C5 H51 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
OXP plan-1 C2 0.020
OXP plan-1 C3 0.020
OXP plan-1 O3 0.020
OXP plan-1 C1 0.020
OXP plan-1 H3 0.020
OXP plan-2 C3 0.020
OXP plan-2 C2 0.020
OXP plan-2 C4 0.020
OXP plan-2 H3 0.020
OXP plan-2 C5 0.020
OXP plan-2 H4 0.020
OXP plan-3 C1 0.020
OXP plan-3 C2 0.020
OXP plan-3 O1 0.020
OXP plan-3 O2 0.020
# ------------------------------------------------------
|
