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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
ASY ASY '(12E)-10-oxooctadec-12-enoic acid ' non-polymer 52 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASY
#
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
ASY O10 O O 0.000 0.000 0.000 0.000
ASY C10 C C 0.000 -0.215 1.014 -0.620
ASY C11 C CH2 0.000 0.918 1.734 -1.303
ASY H11 H H 0.000 1.001 2.746 -0.901
ASY H11A H H 0.000 0.722 1.785 -2.376
ASY C12 C C1 0.000 2.205 0.989 -1.061
ASY H12 H H 0.000 2.520 0.771 -0.055
ASY C13 C C1 0.000 2.942 0.607 -2.075
ASY H13 H H 0.000 2.627 0.825 -3.082
ASY C14 C CH2 0.000 4.229 -0.138 -1.833
ASY H14 H H 0.000 4.336 -0.343 -0.766
ASY H14A H H 0.000 5.070 0.471 -2.172
ASY C15 C CH2 0.000 4.208 -1.458 -2.608
ASY H15 H H 0.000 4.101 -1.251 -3.675
ASY H15A H H 0.000 3.366 -2.064 -2.270
ASY C16 C CH2 0.000 5.515 -2.214 -2.362
ASY H16 H H 0.000 5.622 -2.419 -1.295
ASY H16A H H 0.000 6.357 -1.606 -2.700
ASY C17 C CH2 0.000 5.494 -3.534 -3.136
ASY H17 H H 0.000 5.386 -3.327 -4.203
ASY H17A H H 0.000 4.651 -4.140 -2.797
ASY C18 C CH3 0.000 6.800 -4.290 -2.891
ASY H18B H H 0.000 6.789 -5.205 -3.427
ASY H18A H H 0.000 7.620 -3.702 -3.219
ASY H18 H H 0.000 6.907 -4.492 -1.856
ASY C9 C CH2 0.000 -1.618 1.558 -0.709
ASY H9 H H 0.000 -1.925 1.602 -1.756
ASY H9A H H 0.000 -1.645 2.563 -0.281
ASY C8 C CH2 0.000 -2.569 0.646 0.066
ASY H8 H H 0.000 -2.260 0.604 1.113
ASY H8A H H 0.000 -2.540 -0.358 -0.362
ASY C7 C CH2 0.000 -3.994 1.200 -0.025
ASY H7 H H 0.000 -4.301 1.243 -1.072
ASY H7A H H 0.000 -4.022 2.204 0.403
ASY C6 C CH2 0.000 -4.945 0.287 0.750
ASY H6 H H 0.000 -4.636 0.243 1.796
ASY H6A H H 0.000 -4.916 -0.717 0.321
ASY C5 C CH2 0.000 -6.369 0.840 0.660
ASY H5 H H 0.000 -6.676 0.884 -0.388
ASY H5A H H 0.000 -6.397 1.844 1.088
ASY C4 C CH2 0.000 -7.322 -0.073 1.434
ASY H4 H H 0.000 -7.013 -0.117 2.480
ASY H4A H H 0.000 -7.293 -1.077 1.005
ASY C3 C CH2 0.000 -8.745 0.480 1.343
ASY H3 H H 0.000 -9.052 0.524 0.296
ASY H3A H H 0.000 -8.772 1.484 1.771
ASY C2 C CH2 0.000 -9.698 -0.432 2.117
ASY H2 H H 0.000 -9.389 -0.475 3.164
ASY H2A H H 0.000 -9.668 -1.436 1.689
ASY C1 C C 0.000 -11.100 0.113 2.028
ASY O2 O OC -0.500 -11.322 1.163 1.386
ASY O1 O OC -0.500 -12.041 -0.485 2.596
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
ASY O10 n/a C10 START
ASY C10 O10 C9 .
ASY C11 C10 C12 .
ASY H11 C11 . .
ASY H11A C11 . .
ASY C12 C11 C13 .
ASY H12 C12 . .
ASY C13 C12 C14 .
ASY H13 C13 . .
ASY C14 C13 C15 .
ASY H14 C14 . .
ASY H14A C14 . .
ASY C15 C14 C16 .
ASY H15 C15 . .
ASY H15A C15 . .
ASY C16 C15 C17 .
ASY H16 C16 . .
ASY H16A C16 . .
ASY C17 C16 C18 .
ASY H17 C17 . .
ASY H17A C17 . .
ASY C18 C17 H18 .
ASY H18B C18 . .
ASY H18A C18 . .
ASY H18 C18 . .
ASY C9 C10 C8 .
ASY H9 C9 . .
ASY H9A C9 . .
ASY C8 C9 C7 .
ASY H8 C8 . .
ASY H8A C8 . .
ASY C7 C8 C6 .
ASY H7 C7 . .
ASY H7A C7 . .
ASY C6 C7 C5 .
ASY H6 C6 . .
ASY H6A C6 . .
ASY C5 C6 C4 .
ASY H5 C5 . .
ASY H5A C5 . .
ASY C4 C5 C3 .
ASY H4 C4 . .
ASY H4A C4 . .
ASY C3 C4 C2 .
ASY H3 C3 . .
ASY H3A C3 . .
ASY C2 C3 C1 .
ASY H2 C2 . .
ASY H2A C2 . .
ASY C1 C2 O1 .
ASY O2 C1 . .
ASY O1 C1 . 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
ASY C8 C9 single 1.524 0.020
ASY C9 C10 single 1.510 0.020
ASY H9 C9 single 1.092 0.020
ASY H9A C9 single 1.092 0.020
ASY C7 C8 single 1.524 0.020
ASY H8 C8 single 1.092 0.020
ASY H8A C8 single 1.092 0.020
ASY C6 C7 single 1.524 0.020
ASY H7 C7 single 1.092 0.020
ASY H7A C7 single 1.092 0.020
ASY C5 C6 single 1.524 0.020
ASY H6 C6 single 1.092 0.020
ASY H6A C6 single 1.092 0.020
ASY C4 C5 single 1.524 0.020
ASY H5 C5 single 1.092 0.020
ASY H5A C5 single 1.092 0.020
ASY C3 C4 single 1.524 0.020
ASY H4 C4 single 1.092 0.020
ASY H4A C4 single 1.092 0.020
ASY C2 C3 single 1.524 0.020
ASY H3 C3 single 1.092 0.020
ASY H3A C3 single 1.092 0.020
ASY C1 C2 single 1.510 0.020
ASY H2 C2 single 1.092 0.020
ASY H2A C2 single 1.092 0.020
ASY O2 C1 deloc 1.250 0.020
ASY O1 C1 deloc 1.250 0.020
ASY C11 C10 single 1.510 0.020
ASY C10 O10 double 1.220 0.020
ASY C12 C11 single 1.510 0.020
ASY H11 C11 single 1.092 0.020
ASY H11A C11 single 1.092 0.020
ASY C13 C12 double 1.330 0.020
ASY H12 C12 single 1.077 0.020
ASY C14 C13 single 1.510 0.020
ASY H13 C13 single 1.077 0.020
ASY C15 C14 single 1.524 0.020
ASY H14 C14 single 1.092 0.020
ASY H14A C14 single 1.092 0.020
ASY C16 C15 single 1.524 0.020
ASY H15 C15 single 1.092 0.020
ASY H15A C15 single 1.092 0.020
ASY C17 C16 single 1.524 0.020
ASY H16 C16 single 1.092 0.020
ASY H16A C16 single 1.092 0.020
ASY C18 C17 single 1.513 0.020
ASY H17 C17 single 1.092 0.020
ASY H17A C17 single 1.092 0.020
ASY H18 C18 single 1.059 0.020
ASY H18A C18 single 1.059 0.020
ASY H18B 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
ASY O10 C10 C11 120.500 3.000
ASY O10 C10 C9 120.500 3.000
ASY C11 C10 C9 120.000 3.000
ASY C10 C11 H11 109.470 3.000
ASY C10 C11 H11A 109.470 3.000
ASY C10 C11 C12 109.470 3.000
ASY H11 C11 H11A 107.900 3.000
ASY H11 C11 C12 109.470 3.000
ASY H11A C11 C12 109.470 3.000
ASY C11 C12 H12 120.000 3.000
ASY C11 C12 C13 120.000 3.000
ASY H12 C12 C13 120.000 3.000
ASY C12 C13 H13 120.000 3.000
ASY C12 C13 C14 120.000 3.000
ASY H13 C13 C14 120.000 3.000
ASY C13 C14 H14 109.470 3.000
ASY C13 C14 H14A 109.470 3.000
ASY C13 C14 C15 109.470 3.000
ASY H14 C14 H14A 107.900 3.000
ASY H14 C14 C15 109.470 3.000
ASY H14A C14 C15 109.470 3.000
ASY C14 C15 H15 109.470 3.000
ASY C14 C15 H15A 109.470 3.000
ASY C14 C15 C16 111.000 3.000
ASY H15 C15 H15A 107.900 3.000
ASY H15 C15 C16 109.470 3.000
ASY H15A C15 C16 109.470 3.000
ASY C15 C16 H16 109.470 3.000
ASY C15 C16 H16A 109.470 3.000
ASY C15 C16 C17 111.000 3.000
ASY H16 C16 H16A 107.900 3.000
ASY H16 C16 C17 109.470 3.000
ASY H16A C16 C17 109.470 3.000
ASY C16 C17 H17 109.470 3.000
ASY C16 C17 H17A 109.470 3.000
ASY C16 C17 C18 111.000 3.000
ASY H17 C17 H17A 107.900 3.000
ASY H17 C17 C18 109.470 3.000
ASY H17A C17 C18 109.470 3.000
ASY C17 C18 H18B 109.470 3.000
ASY C17 C18 H18A 109.470 3.000
ASY C17 C18 H18 109.470 3.000
ASY H18B C18 H18A 109.470 3.000
ASY H18B C18 H18 109.470 3.000
ASY H18A C18 H18 109.470 3.000
ASY C10 C9 H9 109.470 3.000
ASY C10 C9 H9A 109.470 3.000
ASY C10 C9 C8 109.470 3.000
ASY H9 C9 H9A 107.900 3.000
ASY H9 C9 C8 109.470 3.000
ASY H9A C9 C8 109.470 3.000
ASY C9 C8 H8 109.470 3.000
ASY C9 C8 H8A 109.470 3.000
ASY C9 C8 C7 111.000 3.000
ASY H8 C8 H8A 107.900 3.000
ASY H8 C8 C7 109.470 3.000
ASY H8A C8 C7 109.470 3.000
ASY C8 C7 H7 109.470 3.000
ASY C8 C7 H7A 109.470 3.000
ASY C8 C7 C6 111.000 3.000
ASY H7 C7 H7A 107.900 3.000
ASY H7 C7 C6 109.470 3.000
ASY H7A C7 C6 109.470 3.000
ASY C7 C6 H6 109.470 3.000
ASY C7 C6 H6A 109.470 3.000
ASY C7 C6 C5 111.000 3.000
ASY H6 C6 H6A 107.900 3.000
ASY H6 C6 C5 109.470 3.000
ASY H6A C6 C5 109.470 3.000
ASY C6 C5 H5 109.470 3.000
ASY C6 C5 H5A 109.470 3.000
ASY C6 C5 C4 111.000 3.000
ASY H5 C5 H5A 107.900 3.000
ASY H5 C5 C4 109.470 3.000
ASY H5A C5 C4 109.470 3.000
ASY C5 C4 H4 109.470 3.000
ASY C5 C4 H4A 109.470 3.000
ASY C5 C4 C3 111.000 3.000
ASY H4 C4 H4A 107.900 3.000
ASY H4 C4 C3 109.470 3.000
ASY H4A C4 C3 109.470 3.000
ASY C4 C3 H3 109.470 3.000
ASY C4 C3 H3A 109.470 3.000
ASY C4 C3 C2 111.000 3.000
ASY H3 C3 H3A 107.900 3.000
ASY H3 C3 C2 109.470 3.000
ASY H3A C3 C2 109.470 3.000
ASY C3 C2 H2 109.470 3.000
ASY C3 C2 H2A 109.470 3.000
ASY C3 C2 C1 109.470 3.000
ASY H2 C2 H2A 107.900 3.000
ASY H2 C2 C1 109.470 3.000
ASY H2A C2 C1 109.470 3.000
ASY C2 C1 O2 118.500 3.000
ASY C2 C1 O1 118.500 3.000
ASY O2 C1 O1 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
ASY var_1 O10 C10 C11 C12 0.004 20.000 3
ASY var_2 C10 C11 C12 C13 124.942 20.000 1
ASY CONST_1 C11 C12 C13 C14 180.000 0.000 0
ASY var_3 C12 C13 C14 C15 125.047 20.000 1
ASY var_4 C13 C14 C15 C16 -179.970 20.000 3
ASY var_5 C14 C15 C16 C17 179.978 20.000 3
ASY var_6 C15 C16 C17 C18 179.974 20.000 3
ASY var_7 C16 C17 C18 H18 60.036 20.000 3
ASY var_8 O10 C10 C9 C8 0.020 20.000 3
ASY var_9 C10 C9 C8 C7 -179.985 20.000 3
ASY var_10 C9 C8 C7 C6 179.978 20.000 3
ASY var_11 C8 C7 C6 C5 179.967 20.000 3
ASY var_12 C7 C6 C5 C4 179.973 20.000 3
ASY var_13 C6 C5 C4 C3 -179.995 20.000 3
ASY var_14 C5 C4 C3 C2 -179.978 20.000 3
ASY var_15 C4 C3 C2 C1 -179.982 20.000 3
ASY var_16 C3 C2 C1 O1 -179.986 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
ASY plan-1 C1 0.020
ASY plan-1 C2 0.020
ASY plan-1 O2 0.020
ASY plan-1 O1 0.020
ASY plan-2 C10 0.020
ASY plan-2 C9 0.020
ASY plan-2 O10 0.020
ASY plan-2 C11 0.020
ASY plan-3 C12 0.020
ASY plan-3 C11 0.020
ASY plan-3 C13 0.020
ASY plan-3 H12 0.020
ASY plan-3 C14 0.020
ASY plan-3 H13 0.020
# ------------------------------------------------------
|
