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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
OCR OCR '(5E,8E,11Z,13E)-15-oxoicosa-5,8,11,1' non-polymer 52 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OCR
#
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
OCR O24 O OC -0.500 0.000 0.000 0.000
OCR C22 C C 0.000 0.196 -1.138 -0.481
OCR O23 O OC -0.500 1.262 -1.387 -1.087
OCR C21 C CH2 0.000 -0.853 -2.210 -0.331
OCR H21 H H 0.000 -0.431 -3.058 0.213
OCR H21A H H 0.000 -1.180 -2.539 -1.319
OCR C20 C CH2 0.000 -2.048 -1.649 0.444
OCR H20 H H 0.000 -2.468 -0.801 -0.101
OCR H20A H H 0.000 -1.719 -1.319 1.431
OCR C19 C CH2 0.000 -3.113 -2.737 0.596
OCR H19 H H 0.000 -2.690 -3.585 1.140
OCR H19A H H 0.000 -3.440 -3.067 -0.392
OCR C18 C C1 0.000 -4.290 -2.185 1.359
OCR H18 H H 0.000 -4.142 -1.737 2.327
OCR C17 C C1 0.000 -5.492 -2.250 0.844
OCR H17 H H 0.000 -5.639 -2.698 -0.124
OCR C16 C CH2 0.000 -6.669 -1.698 1.605
OCR H16 H H 0.000 -6.316 -1.210 2.516
OCR H16A H H 0.000 -7.346 -2.513 1.870
OCR C15 C C1 0.000 -7.398 -0.696 0.747
OCR H15 H H 0.000 -6.865 0.138 0.323
OCR C14 C C1 0.000 -8.679 -0.840 0.518
OCR H14 H H 0.000 -9.211 -1.675 0.942
OCR C13 C CH2 0.000 -9.409 0.161 -0.339
OCR H13 H H 0.000 -8.694 0.879 -0.747
OCR H13A H H 0.000 -10.147 0.689 0.268
OCR C12 C C1 0.000 -10.104 -0.555 -1.468
OCR H12 H H 0.000 -9.545 -1.210 -2.115
OCR C11 C C1 0.000 -11.413 -0.378 -1.667
OCR H11 H H 0.000 -11.930 -0.963 -2.409
OCR C9 C C1 0.000 -12.143 0.610 -0.877
OCR H9 H H 0.000 -11.645 1.142 -0.084
OCR C8 C C1 0.000 -13.452 0.859 -1.143
OCR H8 H H 0.000 -13.950 0.327 -1.936
OCR C6 C C 0.000 -14.156 1.812 -0.382
OCR O7 O O 0.000 -13.594 2.411 0.512
OCR C5 C CH2 0.000 -15.608 2.088 -0.678
OCR H5 H H 0.000 -16.185 1.170 -0.554
OCR H5A H H 0.000 -15.708 2.444 -1.706
OCR C4 C CH2 0.000 -16.130 3.156 0.285
OCR H4 H H 0.000 -15.551 4.073 0.160
OCR H4A H H 0.000 -16.028 2.800 1.312
OCR C3 C CH2 0.000 -17.604 3.436 -0.015
OCR H3 H H 0.000 -18.181 2.518 0.110
OCR H3A H H 0.000 -17.704 3.791 -1.043
OCR C2 C CH2 0.000 -18.126 4.504 0.949
OCR H2 H H 0.000 -17.547 5.421 0.824
OCR H2A H H 0.000 -18.024 4.147 1.976
OCR C1 C CH3 0.000 -19.600 4.784 0.649
OCR H1B H H 0.000 -20.165 3.895 0.770
OCR H1A H H 0.000 -19.966 5.524 1.315
OCR H1 H H 0.000 -19.702 5.130 -0.348
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
OCR O24 n/a C22 START
OCR C22 O24 C21 .
OCR O23 C22 . .
OCR C21 C22 C20 .
OCR H21 C21 . .
OCR H21A C21 . .
OCR C20 C21 C19 .
OCR H20 C20 . .
OCR H20A C20 . .
OCR C19 C20 C18 .
OCR H19 C19 . .
OCR H19A C19 . .
OCR C18 C19 C17 .
OCR H18 C18 . .
OCR C17 C18 C16 .
OCR H17 C17 . .
OCR C16 C17 C15 .
OCR H16 C16 . .
OCR H16A C16 . .
OCR C15 C16 C14 .
OCR H15 C15 . .
OCR C14 C15 C13 .
OCR H14 C14 . .
OCR C13 C14 C12 .
OCR H13 C13 . .
OCR H13A C13 . .
OCR C12 C13 C11 .
OCR H12 C12 . .
OCR C11 C12 C9 .
OCR H11 C11 . .
OCR C9 C11 C8 .
OCR H9 C9 . .
OCR C8 C9 C6 .
OCR H8 C8 . .
OCR C6 C8 C5 .
OCR O7 C6 . .
OCR C5 C6 C4 .
OCR H5 C5 . .
OCR H5A C5 . .
OCR C4 C5 C3 .
OCR H4 C4 . .
OCR H4A C4 . .
OCR C3 C4 C2 .
OCR H3 C3 . .
OCR H3A C3 . .
OCR C2 C3 C1 .
OCR H2 C2 . .
OCR H2A C2 . .
OCR C1 C2 H1 .
OCR H1B C1 . .
OCR H1A C1 . .
OCR H1 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
OCR C1 C2 single 1.513 0.020
OCR C2 C3 single 1.524 0.020
OCR C3 C4 single 1.524 0.020
OCR C4 C5 single 1.524 0.020
OCR C5 C6 single 1.510 0.020
OCR O7 C6 double 1.220 0.020
OCR C6 C8 single 1.475 0.020
OCR C8 C9 double 1.330 0.020
OCR C9 C11 single 1.460 0.020
OCR C11 C12 double 1.330 0.020
OCR C12 C13 single 1.510 0.020
OCR C13 C14 single 1.510 0.020
OCR C14 C15 double 1.330 0.020
OCR C15 C16 single 1.510 0.020
OCR C16 C17 single 1.510 0.020
OCR C17 C18 double 1.330 0.020
OCR C18 C19 single 1.510 0.020
OCR C19 C20 single 1.524 0.020
OCR C20 C21 single 1.524 0.020
OCR C21 C22 single 1.510 0.020
OCR O23 C22 deloc 1.250 0.020
OCR C22 O24 deloc 1.250 0.020
OCR H1 C1 single 1.059 0.020
OCR H1A C1 single 1.059 0.020
OCR H1B C1 single 1.059 0.020
OCR H2 C2 single 1.092 0.020
OCR H2A C2 single 1.092 0.020
OCR H3 C3 single 1.092 0.020
OCR H3A C3 single 1.092 0.020
OCR H4 C4 single 1.092 0.020
OCR H4A C4 single 1.092 0.020
OCR H5 C5 single 1.092 0.020
OCR H5A C5 single 1.092 0.020
OCR H8 C8 single 1.077 0.020
OCR H9 C9 single 1.077 0.020
OCR H11 C11 single 1.077 0.020
OCR H12 C12 single 1.077 0.020
OCR H13 C13 single 1.092 0.020
OCR H13A C13 single 1.092 0.020
OCR H14 C14 single 1.077 0.020
OCR H15 C15 single 1.077 0.020
OCR H16 C16 single 1.092 0.020
OCR H16A C16 single 1.092 0.020
OCR H17 C17 single 1.077 0.020
OCR H18 C18 single 1.077 0.020
OCR H19 C19 single 1.092 0.020
OCR H19A C19 single 1.092 0.020
OCR H20 C20 single 1.092 0.020
OCR H20A C20 single 1.092 0.020
OCR H21 C21 single 1.092 0.020
OCR H21A C21 single 1.092 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
OCR O24 C22 O23 123.000 3.000
OCR O24 C22 C21 118.500 3.000
OCR O23 C22 C21 118.500 3.000
OCR C22 C21 H21 109.470 3.000
OCR C22 C21 H21A 109.470 3.000
OCR C22 C21 C20 109.470 3.000
OCR H21 C21 H21A 107.900 3.000
OCR H21 C21 C20 109.470 3.000
OCR H21A C21 C20 109.470 3.000
OCR C21 C20 H20 109.470 3.000
OCR C21 C20 H20A 109.470 3.000
OCR C21 C20 C19 111.000 3.000
OCR H20 C20 H20A 107.900 3.000
OCR H20 C20 C19 109.470 3.000
OCR H20A C20 C19 109.470 3.000
OCR C20 C19 H19 109.470 3.000
OCR C20 C19 H19A 109.470 3.000
OCR C20 C19 C18 109.470 3.000
OCR H19 C19 H19A 107.900 3.000
OCR H19 C19 C18 109.470 3.000
OCR H19A C19 C18 109.470 3.000
OCR C19 C18 H18 120.000 3.000
OCR C19 C18 C17 120.000 3.000
OCR H18 C18 C17 120.000 3.000
OCR C18 C17 H17 120.000 3.000
OCR C18 C17 C16 120.000 3.000
OCR H17 C17 C16 120.000 3.000
OCR C17 C16 H16 109.470 3.000
OCR C17 C16 H16A 109.470 3.000
OCR C17 C16 C15 109.470 3.000
OCR H16 C16 H16A 107.900 3.000
OCR H16 C16 C15 109.470 3.000
OCR H16A C16 C15 109.470 3.000
OCR C16 C15 H15 120.000 3.000
OCR C16 C15 C14 120.000 3.000
OCR H15 C15 C14 120.000 3.000
OCR C15 C14 H14 120.000 3.000
OCR C15 C14 C13 120.000 3.000
OCR H14 C14 C13 120.000 3.000
OCR C14 C13 H13 109.470 3.000
OCR C14 C13 H13A 109.470 3.000
OCR C14 C13 C12 109.470 3.000
OCR H13 C13 H13A 107.900 3.000
OCR H13 C13 C12 109.470 3.000
OCR H13A C13 C12 109.470 3.000
OCR C13 C12 H12 120.000 3.000
OCR C13 C12 C11 120.000 3.000
OCR H12 C12 C11 120.000 3.000
OCR C12 C11 H11 120.000 3.000
OCR C12 C11 C9 120.000 3.000
OCR H11 C11 C9 120.000 3.000
OCR C11 C9 H9 120.000 3.000
OCR C11 C9 C8 120.000 3.000
OCR H9 C9 C8 120.000 3.000
OCR C9 C8 H8 120.000 3.000
OCR C9 C8 C6 120.000 3.000
OCR H8 C8 C6 120.000 3.000
OCR C8 C6 O7 120.500 3.000
OCR C8 C6 C5 120.000 3.000
OCR O7 C6 C5 120.500 3.000
OCR C6 C5 H5 109.470 3.000
OCR C6 C5 H5A 109.470 3.000
OCR C6 C5 C4 109.470 3.000
OCR H5 C5 H5A 107.900 3.000
OCR H5 C5 C4 109.470 3.000
OCR H5A C5 C4 109.470 3.000
OCR C5 C4 H4 109.470 3.000
OCR C5 C4 H4A 109.470 3.000
OCR C5 C4 C3 111.000 3.000
OCR H4 C4 H4A 107.900 3.000
OCR H4 C4 C3 109.470 3.000
OCR H4A C4 C3 109.470 3.000
OCR C4 C3 H3 109.470 3.000
OCR C4 C3 H3A 109.470 3.000
OCR C4 C3 C2 111.000 3.000
OCR H3 C3 H3A 107.900 3.000
OCR H3 C3 C2 109.470 3.000
OCR H3A C3 C2 109.470 3.000
OCR C3 C2 H2 109.470 3.000
OCR C3 C2 H2A 109.470 3.000
OCR C3 C2 C1 111.000 3.000
OCR H2 C2 H2A 107.900 3.000
OCR H2 C2 C1 109.470 3.000
OCR H2A C2 C1 109.470 3.000
OCR C2 C1 H1B 109.470 3.000
OCR C2 C1 H1A 109.470 3.000
OCR C2 C1 H1 109.470 3.000
OCR H1B C1 H1A 109.470 3.000
OCR H1B C1 H1 109.470 3.000
OCR H1A C1 H1 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
OCR var_1 O24 C22 C21 C20 0.015 20.000 3
OCR var_2 C22 C21 C20 C19 179.998 20.000 3
OCR var_3 C21 C20 C19 C18 -179.994 20.000 3
OCR var_4 C20 C19 C18 C17 124.987 20.000 1
OCR CONST_1 C19 C18 C17 C16 -179.981 0.000 0
OCR var_5 C18 C17 C16 C15 125.007 20.000 1
OCR var_6 C17 C16 C15 C14 125.029 20.000 1
OCR CONST_2 C16 C15 C14 C13 179.949 0.000 0
OCR var_7 C15 C14 C13 C12 124.991 20.000 1
OCR var_8 C14 C13 C12 C11 126.057 20.000 1
OCR CONST_3 C13 C12 C11 C9 6.139 0.000 0
OCR var_9 C12 C11 C9 C8 175.301 20.000 1
OCR CONST_4 C11 C9 C8 C6 -179.972 0.000 0
OCR var_10 C9 C8 C6 C5 179.948 20.000 1
OCR var_11 C8 C6 C5 C4 179.983 20.000 3
OCR var_12 C6 C5 C4 C3 -179.970 20.000 3
OCR var_13 C5 C4 C3 C2 180.000 20.000 3
OCR var_14 C4 C3 C2 C1 -179.998 20.000 3
OCR var_15 C3 C2 C1 H1 -59.981 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
OCR plan-1 C6 0.020
OCR plan-1 C5 0.020
OCR plan-1 O7 0.020
OCR plan-1 C8 0.020
OCR plan-1 H8 0.020
OCR plan-2 C8 0.020
OCR plan-2 C6 0.020
OCR plan-2 C9 0.020
OCR plan-2 H8 0.020
OCR plan-2 C11 0.020
OCR plan-2 H9 0.020
OCR plan-2 H11 0.020
OCR plan-3 C11 0.020
OCR plan-3 C9 0.020
OCR plan-3 C12 0.020
OCR plan-3 H11 0.020
OCR plan-3 C13 0.020
OCR plan-3 H12 0.020
OCR plan-3 H9 0.020
OCR plan-4 C14 0.020
OCR plan-4 C13 0.020
OCR plan-4 C15 0.020
OCR plan-4 H14 0.020
OCR plan-4 C16 0.020
OCR plan-4 H15 0.020
OCR plan-5 C17 0.020
OCR plan-5 C16 0.020
OCR plan-5 C18 0.020
OCR plan-5 H17 0.020
OCR plan-5 C19 0.020
OCR plan-5 H18 0.020
OCR plan-6 C22 0.020
OCR plan-6 C21 0.020
OCR plan-6 O23 0.020
OCR plan-6 O24 0.020
# ------------------------------------------------------
|
