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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
HXA HXA 'DOCOSA-4,7,10,13,16,19-HEXAENOIC ACI' non-polymer 55 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HXA
#
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
HXA O2 O OC -0.500 0.000 0.000 0.000
HXA C1 C C 0.000 -0.891 -0.210 0.853
HXA O1 O OC -0.500 -1.012 -1.345 1.363
HXA C2 C CH2 0.000 -1.818 0.904 1.265
HXA H21 H H 0.000 -2.366 1.262 0.391
HXA H22 H H 0.000 -1.234 1.724 1.688
HXA C3 C CH2 0.000 -2.805 0.385 2.311
HXA H31 H H 0.000 -2.255 0.027 3.183
HXA H32 H H 0.000 -3.387 -0.435 1.886
HXA C4 C C1 0.000 -3.732 1.500 2.722
HXA H4 H H 0.000 -3.327 2.443 3.050
HXA C5 C C1 0.000 -5.028 1.323 2.682
HXA H5 H H 0.000 -5.691 2.153 2.858
HXA C6 C CH2 0.000 -5.593 -0.044 2.390
HXA H61 H H 0.000 -4.783 -0.776 2.377
HXA H62 H H 0.000 -6.087 -0.032 1.417
HXA C7 C C1 0.000 -6.590 -0.414 3.458
HXA H7 H H 0.000 -6.267 -0.535 4.478
HXA C8 C C1 0.000 -7.850 -0.589 3.145
HXA H8 H H 0.000 -8.539 -0.969 3.880
HXA C9 C CH2 0.000 -8.334 -0.259 1.756
HXA H91 H H 0.000 -7.506 0.142 1.168
HXA H92 H H 0.000 -9.130 0.486 1.817
HXA C10 C C1 0.000 -8.863 -1.507 1.098
HXA H10 H H 0.000 -8.255 -2.396 1.064
HXA C11 C C1 0.000 -10.059 -1.512 0.569
HXA H11 H H 0.000 -10.485 -2.433 0.209
HXA C12 C CH2 0.000 -10.841 -0.229 0.463
HXA H121 H H 0.000 -10.205 0.610 0.753
HXA H122 H H 0.000 -11.706 -0.275 1.128
HXA C13 C C1 0.000 -11.307 -0.039 -0.958
HXA H13 H H 0.000 -10.597 -0.076 -1.767
HXA C14 C C1 0.000 -12.575 0.170 -1.209
HXA H14 H H 0.000 -12.918 0.240 -2.227
HXA C15 C CH2 0.000 -13.554 0.313 -0.072
HXA H151 H H 0.000 -13.012 0.329 0.875
HXA H152 H H 0.000 -14.246 -0.532 -0.080
HXA C16 C C1 0.000 -14.326 1.598 -0.234
HXA H16 H H 0.000 -13.801 2.528 -0.371
HXA C17 C C1 0.000 -15.636 1.583 -0.208
HXA H17 H H 0.000 -16.189 2.476 -0.444
HXA C18 C CH2 0.000 -16.368 0.316 0.152
HXA H181 H H 0.000 -15.651 -0.435 0.489
HXA H182 H H 0.000 -16.900 -0.058 -0.726
HXA C19 C C1 0.000 -17.354 0.602 1.254
HXA H19 H H 0.000 -17.027 1.092 2.156
HXA C20 C C1 0.000 -18.610 0.254 1.116
HXA H20 H H 0.000 -19.338 0.564 1.847
HXA C21 C CH2 0.000 -19.036 -0.579 -0.063
HXA H211 H H 0.000 -18.152 -0.907 -0.614
HXA H212 H H 0.000 -19.671 0.020 -0.720
HXA C22 C CH3 0.000 -19.816 -1.799 0.429
HXA H223 H H 0.000 -19.202 -2.382 1.067
HXA H222 H H 0.000 -20.675 -1.482 0.964
HXA H221 H H 0.000 -20.118 -2.388 -0.400
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
HXA O2 n/a C1 START
HXA C1 O2 C2 .
HXA O1 C1 . .
HXA C2 C1 C3 .
HXA H21 C2 . .
HXA H22 C2 . .
HXA C3 C2 C4 .
HXA H31 C3 . .
HXA H32 C3 . .
HXA C4 C3 C5 .
HXA H4 C4 . .
HXA C5 C4 C6 .
HXA H5 C5 . .
HXA C6 C5 C7 .
HXA H61 C6 . .
HXA H62 C6 . .
HXA C7 C6 C8 .
HXA H7 C7 . .
HXA C8 C7 C9 .
HXA H8 C8 . .
HXA C9 C8 C10 .
HXA H91 C9 . .
HXA H92 C9 . .
HXA C10 C9 C11 .
HXA H10 C10 . .
HXA C11 C10 C12 .
HXA H11 C11 . .
HXA C12 C11 C13 .
HXA H121 C12 . .
HXA H122 C12 . .
HXA C13 C12 C14 .
HXA H13 C13 . .
HXA C14 C13 C15 .
HXA H14 C14 . .
HXA C15 C14 C16 .
HXA H151 C15 . .
HXA H152 C15 . .
HXA C16 C15 C17 .
HXA H16 C16 . .
HXA C17 C16 C18 .
HXA H17 C17 . .
HXA C18 C17 C19 .
HXA H181 C18 . .
HXA H182 C18 . .
HXA C19 C18 C20 .
HXA H19 C19 . .
HXA C20 C19 C21 .
HXA H20 C20 . .
HXA C21 C20 C22 .
HXA H211 C21 . .
HXA H212 C21 . .
HXA C22 C21 H221 .
HXA H223 C22 . .
HXA H222 C22 . .
HXA H221 C22 . 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
HXA O1 C1 deloc 1.250 0.020
HXA C1 O2 deloc 1.250 0.020
HXA C2 C1 single 1.510 0.020
HXA C3 C2 single 1.524 0.020
HXA H21 C2 single 1.092 0.020
HXA H22 C2 single 1.092 0.020
HXA C4 C3 single 1.510 0.020
HXA H31 C3 single 1.092 0.020
HXA H32 C3 single 1.092 0.020
HXA C5 C4 double 1.330 0.020
HXA H4 C4 single 1.077 0.020
HXA C6 C5 single 1.510 0.020
HXA H5 C5 single 1.077 0.020
HXA C7 C6 single 1.510 0.020
HXA H61 C6 single 1.092 0.020
HXA H62 C6 single 1.092 0.020
HXA C8 C7 double 1.330 0.020
HXA H7 C7 single 1.077 0.020
HXA C9 C8 single 1.510 0.020
HXA H8 C8 single 1.077 0.020
HXA C10 C9 single 1.510 0.020
HXA H91 C9 single 1.092 0.020
HXA H92 C9 single 1.092 0.020
HXA C11 C10 double 1.330 0.020
HXA H10 C10 single 1.077 0.020
HXA C12 C11 single 1.510 0.020
HXA H11 C11 single 1.077 0.020
HXA C13 C12 single 1.510 0.020
HXA H121 C12 single 1.092 0.020
HXA H122 C12 single 1.092 0.020
HXA C14 C13 double 1.330 0.020
HXA H13 C13 single 1.077 0.020
HXA C15 C14 single 1.510 0.020
HXA H14 C14 single 1.077 0.020
HXA C16 C15 single 1.510 0.020
HXA H151 C15 single 1.092 0.020
HXA H152 C15 single 1.092 0.020
HXA C17 C16 double 1.330 0.020
HXA H16 C16 single 1.077 0.020
HXA C18 C17 single 1.510 0.020
HXA H17 C17 single 1.077 0.020
HXA C19 C18 single 1.510 0.020
HXA H181 C18 single 1.092 0.020
HXA H182 C18 single 1.092 0.020
HXA C20 C19 double 1.330 0.020
HXA H19 C19 single 1.077 0.020
HXA C21 C20 single 1.510 0.020
HXA H20 C20 single 1.077 0.020
HXA C22 C21 single 1.513 0.020
HXA H211 C21 single 1.092 0.020
HXA H212 C21 single 1.092 0.020
HXA H221 C22 single 1.059 0.020
HXA H222 C22 single 1.059 0.020
HXA H223 C22 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
HXA O2 C1 O1 123.000 3.000
HXA O2 C1 C2 118.500 3.000
HXA O1 C1 C2 118.500 3.000
HXA C1 C2 H21 109.470 3.000
HXA C1 C2 H22 109.470 3.000
HXA C1 C2 C3 109.470 3.000
HXA H21 C2 H22 107.900 3.000
HXA H21 C2 C3 109.470 3.000
HXA H22 C2 C3 109.470 3.000
HXA C2 C3 H31 109.470 3.000
HXA C2 C3 H32 109.470 3.000
HXA C2 C3 C4 109.470 3.000
HXA H31 C3 H32 107.900 3.000
HXA H31 C3 C4 109.470 3.000
HXA H32 C3 C4 109.470 3.000
HXA C3 C4 H4 120.000 3.000
HXA C3 C4 C5 120.000 3.000
HXA H4 C4 C5 120.000 3.000
HXA C4 C5 H5 120.000 3.000
HXA C4 C5 C6 120.000 3.000
HXA H5 C5 C6 120.000 3.000
HXA C5 C6 H61 109.470 3.000
HXA C5 C6 H62 109.470 3.000
HXA C5 C6 C7 109.470 3.000
HXA H61 C6 H62 107.900 3.000
HXA H61 C6 C7 109.470 3.000
HXA H62 C6 C7 109.470 3.000
HXA C6 C7 H7 120.000 3.000
HXA C6 C7 C8 120.000 3.000
HXA H7 C7 C8 120.000 3.000
HXA C7 C8 H8 120.000 3.000
HXA C7 C8 C9 120.000 3.000
HXA H8 C8 C9 120.000 3.000
HXA C8 C9 H91 109.470 3.000
HXA C8 C9 H92 109.470 3.000
HXA C8 C9 C10 109.470 3.000
HXA H91 C9 H92 107.900 3.000
HXA H91 C9 C10 109.470 3.000
HXA H92 C9 C10 109.470 3.000
HXA C9 C10 H10 120.000 3.000
HXA C9 C10 C11 120.000 3.000
HXA H10 C10 C11 120.000 3.000
HXA C10 C11 H11 120.000 3.000
HXA C10 C11 C12 120.000 3.000
HXA H11 C11 C12 120.000 3.000
HXA C11 C12 H121 109.470 3.000
HXA C11 C12 H122 109.470 3.000
HXA C11 C12 C13 109.470 3.000
HXA H121 C12 H122 107.900 3.000
HXA H121 C12 C13 109.470 3.000
HXA H122 C12 C13 109.470 3.000
HXA C12 C13 H13 120.000 3.000
HXA C12 C13 C14 120.000 3.000
HXA H13 C13 C14 120.000 3.000
HXA C13 C14 H14 120.000 3.000
HXA C13 C14 C15 120.000 3.000
HXA H14 C14 C15 120.000 3.000
HXA C14 C15 H151 109.470 3.000
HXA C14 C15 H152 109.470 3.000
HXA C14 C15 C16 109.470 3.000
HXA H151 C15 H152 107.900 3.000
HXA H151 C15 C16 109.470 3.000
HXA H152 C15 C16 109.470 3.000
HXA C15 C16 H16 120.000 3.000
HXA C15 C16 C17 120.000 3.000
HXA H16 C16 C17 120.000 3.000
HXA C16 C17 H17 120.000 3.000
HXA C16 C17 C18 120.000 3.000
HXA H17 C17 C18 120.000 3.000
HXA C17 C18 H181 109.470 3.000
HXA C17 C18 H182 109.470 3.000
HXA C17 C18 C19 109.470 3.000
HXA H181 C18 H182 107.900 3.000
HXA H181 C18 C19 109.470 3.000
HXA H182 C18 C19 109.470 3.000
HXA C18 C19 H19 120.000 3.000
HXA C18 C19 C20 120.000 3.000
HXA H19 C19 C20 120.000 3.000
HXA C19 C20 H20 120.000 3.000
HXA C19 C20 C21 120.000 3.000
HXA H20 C20 C21 120.000 3.000
HXA C20 C21 H211 109.470 3.000
HXA C20 C21 H212 109.470 3.000
HXA C20 C21 C22 109.500 3.000
HXA H211 C21 H212 107.900 3.000
HXA H211 C21 C22 109.470 3.000
HXA H212 C21 C22 109.470 3.000
HXA C21 C22 H223 109.470 3.000
HXA C21 C22 H222 109.470 3.000
HXA C21 C22 H221 109.470 3.000
HXA H223 C22 H222 109.470 3.000
HXA H223 C22 H221 109.470 3.000
HXA H222 C22 H221 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
HXA var_1 O2 C1 C2 C3 179.963 20.000 3
HXA var_2 C1 C2 C3 C4 179.990 20.000 3
HXA var_3 C2 C3 C4 C5 127.550 20.000 1
HXA CONST_1 C3 C4 C5 C6 7.604 0.000 0
HXA var_4 C4 C5 C6 C7 127.771 20.000 1
HXA var_5 C5 C6 C7 C8 116.229 20.000 1
HXA CONST_2 C6 C7 C8 C9 -7.416 0.000 0
HXA var_6 C7 C8 C9 C10 118.154 20.000 1
HXA var_7 C8 C9 C10 C11 127.701 20.000 1
HXA CONST_3 C9 C10 C11 C12 7.626 0.000 0
HXA var_8 C10 C11 C12 C13 127.475 20.000 1
HXA var_9 C11 C12 C13 C14 126.496 20.000 1
HXA CONST_4 C12 C13 C14 C15 4.062 0.000 0
HXA var_10 C13 C14 C15 C16 126.511 20.000 1
HXA var_11 C14 C15 C16 C17 127.508 20.000 1
HXA CONST_5 C15 C16 C17 C18 7.560 0.000 0
HXA var_12 C16 C17 C18 C19 127.761 20.000 1
HXA var_13 C17 C18 C19 C20 127.520 20.000 1
HXA CONST_6 C18 C19 C20 C21 7.514 0.000 0
HXA var_14 C19 C20 C21 C22 127.740 20.000 1
HXA var_15 C20 C21 C22 H221 -179.996 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
HXA plan-1 C1 0.020
HXA plan-1 O1 0.020
HXA plan-1 O2 0.020
HXA plan-1 C2 0.020
HXA plan-2 C4 0.020
HXA plan-2 C3 0.020
HXA plan-2 C5 0.020
HXA plan-2 H4 0.020
HXA plan-2 C6 0.020
HXA plan-2 H5 0.020
HXA plan-3 C7 0.020
HXA plan-3 C6 0.020
HXA plan-3 C8 0.020
HXA plan-3 H7 0.020
HXA plan-3 C9 0.020
HXA plan-3 H8 0.020
HXA plan-4 C10 0.020
HXA plan-4 C9 0.020
HXA plan-4 C11 0.020
HXA plan-4 H10 0.020
HXA plan-4 C12 0.020
HXA plan-4 H11 0.020
HXA plan-5 C13 0.020
HXA plan-5 C12 0.020
HXA plan-5 C14 0.020
HXA plan-5 H13 0.020
HXA plan-5 C15 0.020
HXA plan-5 H14 0.020
HXA plan-6 C16 0.020
HXA plan-6 C15 0.020
HXA plan-6 C17 0.020
HXA plan-6 H16 0.020
HXA plan-6 C18 0.020
HXA plan-6 H17 0.020
HXA plan-7 C19 0.020
HXA plan-7 C18 0.020
HXA plan-7 C20 0.020
HXA plan-7 H19 0.020
HXA plan-7 C21 0.020
HXA plan-7 H20 0.020
# ------------------------------------------------------
|
