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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
ODD ODD '(10E,12Z)-OCTADECA-10,12-DIENOIC ACI' non-polymer 51 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ODD
#
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
ODD O1 O OC -0.500 0.000 0.000 0.000
ODD C1 C C 0.000 -1.162 0.337 -0.317
ODD O2 O OC -0.500 -1.356 1.401 -0.944
ODD C2 C CH2 0.000 -2.329 -0.540 0.057
ODD H21 H H 0.000 -2.371 -0.647 1.143
ODD H22 H H 0.000 -2.204 -1.525 -0.399
ODD C3 C CH2 0.000 -3.627 0.096 -0.445
ODD H31 H H 0.000 -3.583 0.202 -1.531
ODD H32 H H 0.000 -3.750 1.080 0.012
ODD C4 C CH2 0.000 -4.812 -0.795 -0.066
ODD H41 H H 0.000 -4.853 -0.902 1.020
ODD H42 H H 0.000 -4.687 -1.779 -0.523
ODD C5 C CH2 0.000 -6.110 -0.159 -0.568
ODD H51 H H 0.000 -6.066 -0.053 -1.654
ODD H52 H H 0.000 -6.232 0.825 -0.112
ODD C6 C CH2 0.000 -7.294 -1.050 -0.189
ODD H61 H H 0.000 -7.336 -1.156 0.897
ODD H62 H H 0.000 -7.170 -2.034 -0.645
ODD C7 C CH2 0.000 -8.592 -0.413 -0.691
ODD H71 H H 0.000 -8.548 -0.306 -1.777
ODD H72 H H 0.000 -8.714 0.571 -0.234
ODD C8 C CH2 0.000 -9.776 -1.304 -0.312
ODD H81 H H 0.000 -9.818 -1.411 0.774
ODD H82 H H 0.000 -9.651 -2.288 -0.768
ODD C9 C CH2 0.000 -11.074 -0.668 -0.814
ODD H91 H H 0.000 -11.030 -0.562 -1.900
ODD H92 H H 0.000 -11.197 0.316 -0.358
ODD C10 C C1 0.000 -12.241 -1.545 -0.440
ODD H10 H H 0.000 -12.252 -2.581 -0.735
ODD C11 C C1 0.000 -13.257 -1.041 0.253
ODD H11 H H 0.000 -13.246 -0.005 0.547
ODD C12 C C1 0.000 -14.395 -1.898 0.617
ODD H12 H H 0.000 -14.368 -2.952 0.399
ODD C13 C C1 0.000 -15.458 -1.371 1.216
ODD H13 H H 0.000 -16.248 -2.011 1.573
ODD C14 C CH2 0.000 -15.558 0.123 1.396
ODD H141 H H 0.000 -14.727 0.608 0.881
ODD H142 H H 0.000 -15.516 0.365 2.460
ODD C15 C CH2 0.000 -16.882 0.618 0.811
ODD H151 H H 0.000 -17.712 0.131 1.327
ODD H152 H H 0.000 -16.923 0.375 -0.253
ODD C16 C CH2 0.000 -16.984 2.134 0.994
ODD H161 H H 0.000 -16.152 2.619 0.479
ODD H162 H H 0.000 -16.942 2.375 2.058
ODD C17 C CH2 0.000 -18.308 2.631 0.409
ODD H171 H H 0.000 -19.138 2.144 0.925
ODD H172 H H 0.000 -18.348 2.387 -0.655
ODD C18 C CH3 0.000 -18.410 4.146 0.591
ODD H183 H H 0.000 -18.370 4.384 1.623
ODD H182 H H 0.000 -17.605 4.620 0.090
ODD H181 H H 0.000 -19.327 4.492 0.187
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
ODD O1 n/a C1 START
ODD C1 O1 C2 .
ODD O2 C1 . .
ODD C2 C1 C3 .
ODD H21 C2 . .
ODD H22 C2 . .
ODD C3 C2 C4 .
ODD H31 C3 . .
ODD H32 C3 . .
ODD C4 C3 C5 .
ODD H41 C4 . .
ODD H42 C4 . .
ODD C5 C4 C6 .
ODD H51 C5 . .
ODD H52 C5 . .
ODD C6 C5 C7 .
ODD H61 C6 . .
ODD H62 C6 . .
ODD C7 C6 C8 .
ODD H71 C7 . .
ODD H72 C7 . .
ODD C8 C7 C9 .
ODD H81 C8 . .
ODD H82 C8 . .
ODD C9 C8 C10 .
ODD H91 C9 . .
ODD H92 C9 . .
ODD C10 C9 C11 .
ODD H10 C10 . .
ODD C11 C10 C12 .
ODD H11 C11 . .
ODD C12 C11 C13 .
ODD H12 C12 . .
ODD C13 C12 C14 .
ODD H13 C13 . .
ODD C14 C13 C15 .
ODD H141 C14 . .
ODD H142 C14 . .
ODD C15 C14 C16 .
ODD H151 C15 . .
ODD H152 C15 . .
ODD C16 C15 C17 .
ODD H161 C16 . .
ODD H162 C16 . .
ODD C17 C16 C18 .
ODD H171 C17 . .
ODD H172 C17 . .
ODD C18 C17 H181 .
ODD H183 C18 . .
ODD H182 C18 . .
ODD H181 C18 . 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
ODD O2 C1 deloc 1.250 0.020
ODD C1 O1 deloc 1.250 0.020
ODD C2 C1 single 1.510 0.020
ODD C3 C2 single 1.524 0.020
ODD H21 C2 single 1.092 0.020
ODD H22 C2 single 1.092 0.020
ODD C4 C3 single 1.524 0.020
ODD H31 C3 single 1.092 0.020
ODD H32 C3 single 1.092 0.020
ODD C5 C4 single 1.524 0.020
ODD H41 C4 single 1.092 0.020
ODD H42 C4 single 1.092 0.020
ODD C6 C5 single 1.524 0.020
ODD H51 C5 single 1.092 0.020
ODD H52 C5 single 1.092 0.020
ODD C7 C6 single 1.524 0.020
ODD H61 C6 single 1.092 0.020
ODD H62 C6 single 1.092 0.020
ODD C8 C7 single 1.524 0.020
ODD H71 C7 single 1.092 0.020
ODD H72 C7 single 1.092 0.020
ODD C9 C8 single 1.524 0.020
ODD H81 C8 single 1.092 0.020
ODD H82 C8 single 1.092 0.020
ODD C10 C9 single 1.510 0.020
ODD H91 C9 single 1.092 0.020
ODD H92 C9 single 1.092 0.020
ODD C11 C10 double 1.330 0.020
ODD H10 C10 single 1.077 0.020
ODD C12 C11 single 1.460 0.020
ODD H11 C11 single 1.077 0.020
ODD C13 C12 double 1.330 0.020
ODD H12 C12 single 1.077 0.020
ODD C14 C13 single 1.510 0.020
ODD H13 C13 single 1.077 0.020
ODD C15 C14 single 1.524 0.020
ODD H141 C14 single 1.092 0.020
ODD H142 C14 single 1.092 0.020
ODD C16 C15 single 1.524 0.020
ODD H151 C15 single 1.092 0.020
ODD H152 C15 single 1.092 0.020
ODD C17 C16 single 1.524 0.020
ODD H161 C16 single 1.092 0.020
ODD H162 C16 single 1.092 0.020
ODD C18 C17 single 1.513 0.020
ODD H171 C17 single 1.092 0.020
ODD H172 C17 single 1.092 0.020
ODD H181 C18 single 1.059 0.020
ODD H182 C18 single 1.059 0.020
ODD H183 C18 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
ODD O1 C1 O2 123.000 3.000
ODD O1 C1 C2 118.500 3.000
ODD O2 C1 C2 118.500 3.000
ODD C1 C2 H21 109.470 3.000
ODD C1 C2 H22 109.470 3.000
ODD C1 C2 C3 109.470 3.000
ODD H21 C2 H22 107.900 3.000
ODD H21 C2 C3 109.470 3.000
ODD H22 C2 C3 109.470 3.000
ODD C2 C3 H31 109.470 3.000
ODD C2 C3 H32 109.470 3.000
ODD C2 C3 C4 111.000 3.000
ODD H31 C3 H32 107.900 3.000
ODD H31 C3 C4 109.470 3.000
ODD H32 C3 C4 109.470 3.000
ODD C3 C4 H41 109.470 3.000
ODD C3 C4 H42 109.470 3.000
ODD C3 C4 C5 111.000 3.000
ODD H41 C4 H42 107.900 3.000
ODD H41 C4 C5 109.470 3.000
ODD H42 C4 C5 109.470 3.000
ODD C4 C5 H51 109.470 3.000
ODD C4 C5 H52 109.470 3.000
ODD C4 C5 C6 111.000 3.000
ODD H51 C5 H52 107.900 3.000
ODD H51 C5 C6 109.470 3.000
ODD H52 C5 C6 109.470 3.000
ODD C5 C6 H61 109.470 3.000
ODD C5 C6 H62 109.470 3.000
ODD C5 C6 C7 111.000 3.000
ODD H61 C6 H62 107.900 3.000
ODD H61 C6 C7 109.470 3.000
ODD H62 C6 C7 109.470 3.000
ODD C6 C7 H71 109.470 3.000
ODD C6 C7 H72 109.470 3.000
ODD C6 C7 C8 111.000 3.000
ODD H71 C7 H72 107.900 3.000
ODD H71 C7 C8 109.470 3.000
ODD H72 C7 C8 109.470 3.000
ODD C7 C8 H81 109.470 3.000
ODD C7 C8 H82 109.470 3.000
ODD C7 C8 C9 111.000 3.000
ODD H81 C8 H82 107.900 3.000
ODD H81 C8 C9 109.470 3.000
ODD H82 C8 C9 109.470 3.000
ODD C8 C9 H91 109.470 3.000
ODD C8 C9 H92 109.470 3.000
ODD C8 C9 C10 109.470 3.000
ODD H91 C9 H92 107.900 3.000
ODD H91 C9 C10 109.470 3.000
ODD H92 C9 C10 109.470 3.000
ODD C9 C10 H10 120.000 3.000
ODD C9 C10 C11 120.000 3.000
ODD H10 C10 C11 120.000 3.000
ODD C10 C11 H11 120.000 3.000
ODD C10 C11 C12 120.000 3.000
ODD H11 C11 C12 120.000 3.000
ODD C11 C12 H12 120.000 3.000
ODD C11 C12 C13 120.000 3.000
ODD H12 C12 C13 120.000 3.000
ODD C12 C13 H13 120.000 3.000
ODD C12 C13 C14 120.000 3.000
ODD H13 C13 C14 120.000 3.000
ODD C13 C14 H141 109.470 3.000
ODD C13 C14 H142 109.470 3.000
ODD C13 C14 C15 109.470 3.000
ODD H141 C14 H142 107.900 3.000
ODD H141 C14 C15 109.470 3.000
ODD H142 C14 C15 109.470 3.000
ODD C14 C15 H151 109.470 3.000
ODD C14 C15 H152 109.470 3.000
ODD C14 C15 C16 111.000 3.000
ODD H151 C15 H152 107.900 3.000
ODD H151 C15 C16 109.470 3.000
ODD H152 C15 C16 109.470 3.000
ODD C15 C16 H161 109.470 3.000
ODD C15 C16 H162 109.470 3.000
ODD C15 C16 C17 111.000 3.000
ODD H161 C16 H162 107.900 3.000
ODD H161 C16 C17 109.470 3.000
ODD H162 C16 C17 109.470 3.000
ODD C16 C17 H171 109.470 3.000
ODD C16 C17 H172 109.470 3.000
ODD C16 C17 C18 111.000 3.000
ODD H171 C17 H172 107.900 3.000
ODD H171 C17 C18 109.470 3.000
ODD H172 C17 C18 109.470 3.000
ODD C17 C18 H183 109.470 3.000
ODD C17 C18 H182 109.470 3.000
ODD C17 C18 H181 109.470 3.000
ODD H183 C18 H182 109.470 3.000
ODD H183 C18 H181 109.470 3.000
ODD H182 C18 H181 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
ODD var_1 O1 C1 C2 C3 -179.977 20.000 3
ODD var_2 C1 C2 C3 C4 179.977 20.000 3
ODD var_3 C2 C3 C4 C5 180.000 20.000 3
ODD var_4 C3 C4 C5 C6 -179.966 20.000 3
ODD var_5 C4 C5 C6 C7 179.981 20.000 3
ODD var_6 C5 C6 C7 C8 179.966 20.000 3
ODD var_7 C6 C7 C8 C9 -179.981 20.000 3
ODD var_8 C7 C8 C9 C10 -179.977 20.000 3
ODD var_9 C8 C9 C10 C11 124.989 20.000 1
ODD CONST_1 C9 C10 C11 C12 -179.987 0.000 0
ODD var_10 C10 C11 C12 C13 -174.653 20.000 1
ODD CONST_2 C11 C12 C13 C14 6.207 0.000 0
ODD var_11 C12 C13 C14 C15 126.137 20.000 1
ODD var_12 C13 C14 C15 C16 179.968 20.000 3
ODD var_13 C14 C15 C16 C17 179.993 20.000 3
ODD var_14 C15 C16 C17 C18 -179.973 20.000 3
ODD var_15 C16 C17 C18 H181 -179.957 20.000 3
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
ODD plan-1 C1 0.020
ODD plan-1 O2 0.020
ODD plan-1 O1 0.020
ODD plan-1 C2 0.020
ODD plan-2 C10 0.020
ODD plan-2 C9 0.020
ODD plan-2 C11 0.020
ODD plan-2 H10 0.020
ODD plan-2 C12 0.020
ODD plan-2 H11 0.020
ODD plan-2 H12 0.020
ODD plan-3 C12 0.020
ODD plan-3 C11 0.020
ODD plan-3 C13 0.020
ODD plan-3 H12 0.020
ODD plan-3 C14 0.020
ODD plan-3 H13 0.020
ODD plan-3 H11 0.020
# ------------------------------------------------------
|
