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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
LAX LAX 'EICOSA-8,11,14-TRIENOIC ACID ' non-polymer 55 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LAX
#
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
LAX O2 O OC -0.500 0.000 0.000 0.000
LAX C1 C C 0.000 -1.144 -0.371 0.345
LAX O1 O OC -0.500 -1.370 -1.583 0.560
LAX C2 C CH2 0.000 -2.250 0.639 0.501
LAX H21 H H 0.000 -2.412 1.149 -0.451
LAX H22 H H 0.000 -1.969 1.370 1.261
LAX C3 C CH2 0.000 -3.537 -0.071 0.925
LAX H31 H H 0.000 -3.373 -0.581 1.877
LAX H32 H H 0.000 -3.815 -0.804 0.165
LAX C4 C CH2 0.000 -4.659 0.955 1.082
LAX H41 H H 0.000 -4.822 1.464 0.130
LAX H42 H H 0.000 -4.379 1.687 1.842
LAX C5 C CH2 0.000 -5.945 0.244 1.507
LAX H51 H H 0.000 -5.781 -0.266 2.459
LAX H52 H H 0.000 -6.224 -0.489 0.746
LAX C6 C CH2 0.000 -7.068 1.271 1.665
LAX H61 H H 0.000 -7.230 1.780 0.713
LAX H62 H H 0.000 -6.787 2.002 2.425
LAX C7 C CH2 0.000 -8.354 0.559 2.090
LAX H71 H H 0.000 -8.189 0.049 3.041
LAX H72 H H 0.000 -8.632 -0.173 1.329
LAX C8 C C1 0.000 -9.460 1.571 2.245
LAX H8 H H 0.000 -9.315 2.434 2.872
LAX C9 C C1 0.000 -10.597 1.400 1.618
LAX H9 H H 0.000 -11.355 2.163 1.661
LAX C10 C CH2 0.000 -10.843 0.135 0.836
LAX H101 H H 0.000 -10.022 -0.565 1.008
LAX H102 H H 0.000 -10.902 0.371 -0.228
LAX C11 C C1 0.000 -12.138 -0.489 1.287
LAX H11 H H 0.000 -12.311 -0.673 2.333
LAX C12 C C1 0.000 -13.053 -0.806 0.405
LAX H12 H H 0.000 -14.024 -1.139 0.733
LAX C13 C CH2 0.000 -12.748 -0.707 -1.068
LAX H131 H H 0.000 -11.689 -0.478 -1.205
LAX H132 H H 0.000 -13.352 0.088 -1.511
LAX C14 C C1 0.000 -13.071 -2.017 -1.737
LAX H14 H H 0.000 -12.665 -2.935 -1.348
LAX C15 C C1 0.000 -13.846 -2.039 -2.793
LAX H15 H H 0.000 -14.177 -2.980 -3.198
LAX C16 C CH2 0.000 -14.275 -0.747 -3.440
LAX H161 H H 0.000 -13.746 0.086 -2.973
LAX H162 H H 0.000 -15.351 -0.614 -3.307
LAX C17 C CH2 0.000 -13.946 -0.791 -4.932
LAX H171 H H 0.000 -14.475 -1.626 -5.396
LAX H172 H H 0.000 -12.870 -0.925 -5.063
LAX C18 C CH2 0.000 -14.381 0.519 -5.589
LAX H181 H H 0.000 -13.853 1.353 -5.123
LAX H182 H H 0.000 -15.457 0.652 -5.457
LAX C19 C CH2 0.000 -14.052 0.476 -7.083
LAX H191 H H 0.000 -14.581 -0.359 -7.548
LAX H192 H H 0.000 -12.976 0.342 -7.214
LAX C20 C CH3 0.000 -14.488 1.787 -7.739
LAX H203 H H 0.000 -15.532 1.920 -7.614
LAX H202 H H 0.000 -13.976 2.599 -7.289
LAX H201 H H 0.000 -14.260 1.761 -8.775
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
LAX O2 n/a C1 START
LAX C1 O2 C2 .
LAX O1 C1 . .
LAX C2 C1 C3 .
LAX H21 C2 . .
LAX H22 C2 . .
LAX C3 C2 C4 .
LAX H31 C3 . .
LAX H32 C3 . .
LAX C4 C3 C5 .
LAX H41 C4 . .
LAX H42 C4 . .
LAX C5 C4 C6 .
LAX H51 C5 . .
LAX H52 C5 . .
LAX C6 C5 C7 .
LAX H61 C6 . .
LAX H62 C6 . .
LAX C7 C6 C8 .
LAX H71 C7 . .
LAX H72 C7 . .
LAX C8 C7 C9 .
LAX H8 C8 . .
LAX C9 C8 C10 .
LAX H9 C9 . .
LAX C10 C9 C11 .
LAX H101 C10 . .
LAX H102 C10 . .
LAX C11 C10 C12 .
LAX H11 C11 . .
LAX C12 C11 C13 .
LAX H12 C12 . .
LAX C13 C12 C14 .
LAX H131 C13 . .
LAX H132 C13 . .
LAX C14 C13 C15 .
LAX H14 C14 . .
LAX C15 C14 C16 .
LAX H15 C15 . .
LAX C16 C15 C17 .
LAX H161 C16 . .
LAX H162 C16 . .
LAX C17 C16 C18 .
LAX H171 C17 . .
LAX H172 C17 . .
LAX C18 C17 C19 .
LAX H181 C18 . .
LAX H182 C18 . .
LAX C19 C18 C20 .
LAX H191 C19 . .
LAX H192 C19 . .
LAX C20 C19 H201 .
LAX H203 C20 . .
LAX H202 C20 . .
LAX H201 C20 . 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
LAX O1 C1 deloc 1.250 0.020
LAX C1 O2 deloc 1.250 0.020
LAX C2 C1 single 1.510 0.020
LAX C3 C2 single 1.524 0.020
LAX H21 C2 single 1.092 0.020
LAX H22 C2 single 1.092 0.020
LAX C4 C3 single 1.524 0.020
LAX H31 C3 single 1.092 0.020
LAX H32 C3 single 1.092 0.020
LAX C5 C4 single 1.524 0.020
LAX H41 C4 single 1.092 0.020
LAX H42 C4 single 1.092 0.020
LAX C6 C5 single 1.524 0.020
LAX H51 C5 single 1.092 0.020
LAX H52 C5 single 1.092 0.020
LAX C7 C6 single 1.524 0.020
LAX H61 C6 single 1.092 0.020
LAX H62 C6 single 1.092 0.020
LAX C8 C7 single 1.510 0.020
LAX H71 C7 single 1.092 0.020
LAX H72 C7 single 1.092 0.020
LAX C9 C8 double 1.330 0.020
LAX H8 C8 single 1.077 0.020
LAX C10 C9 single 1.510 0.020
LAX H9 C9 single 1.077 0.020
LAX C11 C10 single 1.510 0.020
LAX H101 C10 single 1.092 0.020
LAX H102 C10 single 1.092 0.020
LAX C12 C11 double 1.330 0.020
LAX H11 C11 single 1.077 0.020
LAX C13 C12 single 1.510 0.020
LAX H12 C12 single 1.077 0.020
LAX C14 C13 single 1.510 0.020
LAX H131 C13 single 1.092 0.020
LAX H132 C13 single 1.092 0.020
LAX C15 C14 double 1.330 0.020
LAX H14 C14 single 1.077 0.020
LAX C16 C15 single 1.510 0.020
LAX H15 C15 single 1.077 0.020
LAX C17 C16 single 1.524 0.020
LAX H161 C16 single 1.092 0.020
LAX H162 C16 single 1.092 0.020
LAX C18 C17 single 1.524 0.020
LAX H171 C17 single 1.092 0.020
LAX H172 C17 single 1.092 0.020
LAX C19 C18 single 1.524 0.020
LAX H181 C18 single 1.092 0.020
LAX H182 C18 single 1.092 0.020
LAX C20 C19 single 1.513 0.020
LAX H191 C19 single 1.092 0.020
LAX H192 C19 single 1.092 0.020
LAX H201 C20 single 1.059 0.020
LAX H202 C20 single 1.059 0.020
LAX H203 C20 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
LAX O2 C1 O1 123.000 3.000
LAX O2 C1 C2 118.500 3.000
LAX O1 C1 C2 118.500 3.000
LAX C1 C2 H21 109.470 3.000
LAX C1 C2 H22 109.470 3.000
LAX C1 C2 C3 109.470 3.000
LAX H21 C2 H22 107.900 3.000
LAX H21 C2 C3 109.470 3.000
LAX H22 C2 C3 109.470 3.000
LAX C2 C3 H31 109.470 3.000
LAX C2 C3 H32 109.470 3.000
LAX C2 C3 C4 111.000 3.000
LAX H31 C3 H32 107.900 3.000
LAX H31 C3 C4 109.470 3.000
LAX H32 C3 C4 109.470 3.000
LAX C3 C4 H41 109.470 3.000
LAX C3 C4 H42 109.470 3.000
LAX C3 C4 C5 111.000 3.000
LAX H41 C4 H42 107.900 3.000
LAX H41 C4 C5 109.470 3.000
LAX H42 C4 C5 109.470 3.000
LAX C4 C5 H51 109.470 3.000
LAX C4 C5 H52 109.470 3.000
LAX C4 C5 C6 111.000 3.000
LAX H51 C5 H52 107.900 3.000
LAX H51 C5 C6 109.470 3.000
LAX H52 C5 C6 109.470 3.000
LAX C5 C6 H61 109.470 3.000
LAX C5 C6 H62 109.470 3.000
LAX C5 C6 C7 111.000 3.000
LAX H61 C6 H62 107.900 3.000
LAX H61 C6 C7 109.470 3.000
LAX H62 C6 C7 109.470 3.000
LAX C6 C7 H71 109.470 3.000
LAX C6 C7 H72 109.470 3.000
LAX C6 C7 C8 109.470 3.000
LAX H71 C7 H72 107.900 3.000
LAX H71 C7 C8 109.470 3.000
LAX H72 C7 C8 109.470 3.000
LAX C7 C8 H8 120.000 3.000
LAX C7 C8 C9 120.000 3.000
LAX H8 C8 C9 120.000 3.000
LAX C8 C9 H9 120.000 3.000
LAX C8 C9 C10 120.000 3.000
LAX H9 C9 C10 120.000 3.000
LAX C9 C10 H101 109.470 3.000
LAX C9 C10 H102 109.470 3.000
LAX C9 C10 C11 109.470 3.000
LAX H101 C10 H102 107.900 3.000
LAX H101 C10 C11 109.470 3.000
LAX H102 C10 C11 109.470 3.000
LAX C10 C11 H11 120.000 3.000
LAX C10 C11 C12 120.000 3.000
LAX H11 C11 C12 120.000 3.000
LAX C11 C12 H12 120.000 3.000
LAX C11 C12 C13 120.000 3.000
LAX H12 C12 C13 120.000 3.000
LAX C12 C13 H131 109.470 3.000
LAX C12 C13 H132 109.470 3.000
LAX C12 C13 C14 109.470 3.000
LAX H131 C13 H132 107.900 3.000
LAX H131 C13 C14 109.470 3.000
LAX H132 C13 C14 109.470 3.000
LAX C13 C14 H14 120.000 3.000
LAX C13 C14 C15 120.000 3.000
LAX H14 C14 C15 120.000 3.000
LAX C14 C15 H15 120.000 3.000
LAX C14 C15 C16 120.000 3.000
LAX H15 C15 C16 120.000 3.000
LAX C15 C16 H161 109.470 3.000
LAX C15 C16 H162 109.470 3.000
LAX C15 C16 C17 109.470 3.000
LAX H161 C16 H162 107.900 3.000
LAX H161 C16 C17 109.470 3.000
LAX H162 C16 C17 109.470 3.000
LAX C16 C17 H171 109.470 3.000
LAX C16 C17 H172 109.470 3.000
LAX C16 C17 C18 111.000 3.000
LAX H171 C17 H172 107.900 3.000
LAX H171 C17 C18 109.470 3.000
LAX H172 C17 C18 109.470 3.000
LAX C17 C18 H181 109.470 3.000
LAX C17 C18 H182 109.470 3.000
LAX C17 C18 C19 111.000 3.000
LAX H181 C18 H182 107.900 3.000
LAX H181 C18 C19 109.470 3.000
LAX H182 C18 C19 109.470 3.000
LAX C18 C19 H191 109.470 3.000
LAX C18 C19 H192 109.470 3.000
LAX C18 C19 C20 111.000 3.000
LAX H191 C19 H192 107.900 3.000
LAX H191 C19 C20 109.470 3.000
LAX H192 C19 C20 109.470 3.000
LAX C19 C20 H203 109.470 3.000
LAX C19 C20 H202 109.470 3.000
LAX C19 C20 H201 109.470 3.000
LAX H203 C20 H202 109.470 3.000
LAX H203 C20 H201 109.470 3.000
LAX H202 C20 H201 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
LAX var_1 O2 C1 C2 C3 179.974 20.000 3
LAX var_2 C1 C2 C3 C4 -179.947 20.000 3
LAX var_3 C2 C3 C4 C5 -179.980 20.000 3
LAX var_4 C3 C4 C5 C6 179.964 20.000 3
LAX var_5 C4 C5 C6 C7 180.000 20.000 3
LAX var_6 C5 C6 C7 C8 -179.991 20.000 3
LAX var_7 C6 C7 C8 C9 126.935 20.000 1
LAX CONST_1 C7 C8 C9 C10 5.224 0.000 0
LAX var_8 C8 C9 C10 C11 126.973 20.000 1
LAX var_9 C9 C10 C11 C12 127.774 20.000 1
LAX CONST_2 C10 C11 C12 C13 7.504 0.000 0
LAX var_10 C11 C12 C13 C14 127.150 20.000 1
LAX var_11 C12 C13 C14 C15 127.739 20.000 1
LAX CONST_3 C13 C14 C15 C16 7.626 0.000 0
LAX var_12 C14 C15 C16 C17 127.142 20.000 1
LAX var_13 C15 C16 C17 C18 179.966 20.000 3
LAX var_14 C16 C17 C18 C19 179.992 20.000 3
LAX var_15 C17 C18 C19 C20 -179.978 20.000 3
LAX var_16 C18 C19 C20 H201 179.972 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
LAX plan-1 C1 0.020
LAX plan-1 O1 0.020
LAX plan-1 O2 0.020
LAX plan-1 C2 0.020
LAX plan-2 C8 0.020
LAX plan-2 C7 0.020
LAX plan-2 C9 0.020
LAX plan-2 H8 0.020
LAX plan-2 C10 0.020
LAX plan-2 H9 0.020
LAX plan-3 C11 0.020
LAX plan-3 C10 0.020
LAX plan-3 C12 0.020
LAX plan-3 H11 0.020
LAX plan-3 C13 0.020
LAX plan-3 H12 0.020
LAX plan-4 C14 0.020
LAX plan-4 C13 0.020
LAX plan-4 C15 0.020
LAX plan-4 H14 0.020
LAX plan-4 C16 0.020
LAX plan-4 H15 0.020
# ------------------------------------------------------
|
