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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
9OD 9OD '(2Z)-9-oxodec-2-enoic acid ' non-polymer 28 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_9OD
#
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
9OD OE2 O OC -0.500 0.000 0.000 0.000
9OD C1 C C 0.000 0.129 -0.960 -0.791
9OD OE1 O OC -0.500 1.063 -0.963 -1.624
9OD C2 C C1 0.000 -0.816 -2.085 -0.742
9OD H2 H H 0.000 -0.638 -2.965 -1.338
9OD C3 C C1 0.000 -1.892 -2.016 0.038
9OD H3 H H 0.000 -2.442 -2.911 0.277
9OD C4 C CH2 0.000 -2.341 -0.686 0.587
9OD H4 H H 0.000 -1.769 0.114 0.113
9OD H4A H H 0.000 -2.172 -0.663 1.666
9OD C5 C CH2 0.000 -3.831 -0.492 0.298
9OD H5 H H 0.000 -4.401 -1.294 0.771
9OD H5A H H 0.000 -3.998 -0.517 -0.781
9OD C6 C CH2 0.000 -4.287 0.857 0.856
9OD H6 H H 0.000 -3.715 1.658 0.382
9OD H6A H H 0.000 -4.118 0.880 1.934
9OD C7 C CH2 0.000 -5.777 1.051 0.566
9OD H7 H H 0.000 -6.346 0.249 1.040
9OD H7A H H 0.000 -5.944 1.027 -0.512
9OD C8 C CH2 0.000 -6.233 2.401 1.125
9OD H8 H H 0.000 -5.662 3.202 0.651
9OD H8A H H 0.000 -6.064 2.424 2.203
9OD C9 C C 0.000 -7.700 2.593 0.840
9OD O9 O O 0.000 -8.318 1.738 0.252
9OD C10 C CH3 0.000 -8.398 3.848 1.294
9OD H10B H H 0.000 -8.326 3.932 2.348
9OD H10A H H 0.000 -7.943 4.690 0.842
9OD H10 H H 0.000 -9.419 3.806 1.014
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
9OD OE2 n/a C1 START
9OD C1 OE2 C2 .
9OD OE1 C1 . .
9OD C2 C1 C3 .
9OD H2 C2 . .
9OD C3 C2 C4 .
9OD H3 C3 . .
9OD C4 C3 C5 .
9OD H4 C4 . .
9OD H4A C4 . .
9OD C5 C4 C6 .
9OD H5 C5 . .
9OD H5A C5 . .
9OD C6 C5 C7 .
9OD H6 C6 . .
9OD H6A C6 . .
9OD C7 C6 C8 .
9OD H7 C7 . .
9OD H7A C7 . .
9OD C8 C7 C9 .
9OD H8 C8 . .
9OD H8A C8 . .
9OD C9 C8 C10 .
9OD O9 C9 . .
9OD C10 C9 H10 .
9OD H10B C10 . .
9OD H10A C10 . .
9OD H10 C10 . 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
9OD O9 C9 double 1.220 0.020
9OD C10 C9 single 1.500 0.020
9OD C9 C8 single 1.510 0.020
9OD C8 C7 single 1.524 0.020
9OD C7 C6 single 1.524 0.020
9OD C6 C5 single 1.524 0.020
9OD C5 C4 single 1.524 0.020
9OD C4 C3 single 1.510 0.020
9OD C3 C2 double 1.330 0.020
9OD C2 C1 single 1.475 0.020
9OD OE1 C1 deloc 1.250 0.020
9OD C1 OE2 deloc 1.250 0.020
9OD H10 C10 single 1.059 0.020
9OD H10A C10 single 1.059 0.020
9OD H10B C10 single 1.059 0.020
9OD H8 C8 single 1.092 0.020
9OD H8A C8 single 1.092 0.020
9OD H7 C7 single 1.092 0.020
9OD H7A C7 single 1.092 0.020
9OD H6 C6 single 1.092 0.020
9OD H6A C6 single 1.092 0.020
9OD H5 C5 single 1.092 0.020
9OD H5A C5 single 1.092 0.020
9OD H4 C4 single 1.092 0.020
9OD H4A C4 single 1.092 0.020
9OD H3 C3 single 1.077 0.020
9OD H2 C2 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
9OD OE2 C1 OE1 123.000 3.000
9OD OE2 C1 C2 120.000 3.000
9OD OE1 C1 C2 120.000 3.000
9OD C1 C2 H2 120.000 3.000
9OD C1 C2 C3 120.000 3.000
9OD H2 C2 C3 120.000 3.000
9OD C2 C3 H3 120.000 3.000
9OD C2 C3 C4 120.000 3.000
9OD H3 C3 C4 120.000 3.000
9OD C3 C4 H4 109.470 3.000
9OD C3 C4 H4A 109.470 3.000
9OD C3 C4 C5 109.470 3.000
9OD H4 C4 H4A 107.900 3.000
9OD H4 C4 C5 109.470 3.000
9OD H4A C4 C5 109.470 3.000
9OD C4 C5 H5 109.470 3.000
9OD C4 C5 H5A 109.470 3.000
9OD C4 C5 C6 111.000 3.000
9OD H5 C5 H5A 107.900 3.000
9OD H5 C5 C6 109.470 3.000
9OD H5A C5 C6 109.470 3.000
9OD C5 C6 H6 109.470 3.000
9OD C5 C6 H6A 109.470 3.000
9OD C5 C6 C7 111.000 3.000
9OD H6 C6 H6A 107.900 3.000
9OD H6 C6 C7 109.470 3.000
9OD H6A C6 C7 109.470 3.000
9OD C6 C7 H7 109.470 3.000
9OD C6 C7 H7A 109.470 3.000
9OD C6 C7 C8 111.000 3.000
9OD H7 C7 H7A 107.900 3.000
9OD H7 C7 C8 109.470 3.000
9OD H7A C7 C8 109.470 3.000
9OD C7 C8 H8 109.470 3.000
9OD C7 C8 H8A 109.470 3.000
9OD C7 C8 C9 109.470 3.000
9OD H8 C8 H8A 107.900 3.000
9OD H8 C8 C9 109.470 3.000
9OD H8A C8 C9 109.470 3.000
9OD C8 C9 O9 120.500 3.000
9OD C8 C9 C10 120.000 3.000
9OD O9 C9 C10 123.000 3.000
9OD C9 C10 H10B 109.470 3.000
9OD C9 C10 H10A 109.470 3.000
9OD C9 C10 H10 109.470 3.000
9OD H10B C10 H10A 109.470 3.000
9OD H10B C10 H10 109.470 3.000
9OD H10A C10 H10 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
9OD var_1 OE2 C1 C2 C3 7.451 20.000 1
9OD CONST_1 C1 C2 C3 C4 15.906 0.000 0
9OD var_2 C2 C3 C4 C5 129.215 20.000 1
9OD var_3 C3 C4 C5 C6 179.979 20.000 3
9OD var_4 C4 C5 C6 C7 180.000 20.000 3
9OD var_5 C5 C6 C7 C8 179.993 20.000 3
9OD var_6 C6 C7 C8 C9 -179.996 20.000 3
9OD var_7 C7 C8 C9 C10 179.751 20.000 3
9OD var_8 C8 C9 C10 H10 -179.708 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
9OD plan-1 C9 0.020
9OD plan-1 O9 0.020
9OD plan-1 C10 0.020
9OD plan-1 C8 0.020
9OD plan-2 C3 0.020
9OD plan-2 C4 0.020
9OD plan-2 C2 0.020
9OD plan-2 H3 0.020
9OD plan-2 C1 0.020
9OD plan-2 H2 0.020
9OD plan-3 C1 0.020
9OD plan-3 C2 0.020
9OD plan-3 OE1 0.020
9OD plan-3 OE2 0.020
9OD plan-3 H2 0.020
# ------------------------------------------------------
|
