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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
OYA OYA 'OCTANAL ' non-polymer 25 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OYA
#
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
OYA OAB O O 0.000 0.000 0.000 0.000
OYA C10 C C1 0.000 -0.978 0.186 -0.683
OYA H10 H H 0.000 -0.952 0.919 -1.472
OYA C9 C CH2 0.000 -2.234 -0.607 -0.432
OYA H91 H H 0.000 -2.099 -1.230 0.455
OYA H92 H H 0.000 -2.441 -1.243 -1.295
OYA C8 C CH2 0.000 -3.407 0.351 -0.210
OYA H81 H H 0.000 -3.540 0.975 -1.097
OYA H82 H H 0.000 -3.198 0.988 0.653
OYA C7 C CH2 0.000 -4.682 -0.454 0.046
OYA H71 H H 0.000 -4.547 -1.077 0.932
OYA H72 H H 0.000 -4.889 -1.090 -0.817
OYA C11 C CH2 0.000 -5.854 0.505 0.267
OYA H111 H H 0.000 -5.986 1.128 -0.619
OYA H112 H H 0.000 -5.644 1.141 1.130
OYA C6 C CH2 0.000 -7.130 -0.300 0.523
OYA H61 H H 0.000 -6.995 -0.924 1.409
OYA H62 H H 0.000 -7.337 -0.937 -0.340
OYA C5 C CH2 0.000 -8.302 0.658 0.745
OYA H51 H H 0.000 -8.434 1.282 -0.142
OYA H52 H H 0.000 -8.093 1.294 1.608
OYA C14 C CH3 0.000 -9.577 -0.147 0.999
OYA H143 H H 0.000 -9.782 -0.765 0.162
OYA H142 H H 0.000 -9.451 -0.754 1.860
OYA H141 H H 0.000 -10.392 0.514 1.154
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
OYA OAB n/a C10 START
OYA C10 OAB C9 .
OYA H10 C10 . .
OYA C9 C10 C8 .
OYA H91 C9 . .
OYA H92 C9 . .
OYA C8 C9 C7 .
OYA H81 C8 . .
OYA H82 C8 . .
OYA C7 C8 C11 .
OYA H71 C7 . .
OYA H72 C7 . .
OYA C11 C7 C6 .
OYA H111 C11 . .
OYA H112 C11 . .
OYA C6 C11 C5 .
OYA H61 C6 . .
OYA H62 C6 . .
OYA C5 C6 C14 .
OYA H51 C5 . .
OYA H52 C5 . .
OYA C14 C5 H141 .
OYA H143 C14 . .
OYA H142 C14 . .
OYA H141 C14 . 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
OYA C14 C5 single 1.513 0.020
OYA H141 C14 single 1.059 0.020
OYA H142 C14 single 1.059 0.020
OYA H143 C14 single 1.059 0.020
OYA C5 C6 single 1.524 0.020
OYA H51 C5 single 1.092 0.020
OYA H52 C5 single 1.092 0.020
OYA C6 C11 single 1.524 0.020
OYA H61 C6 single 1.092 0.020
OYA H62 C6 single 1.092 0.020
OYA C11 C7 single 1.524 0.020
OYA H111 C11 single 1.092 0.020
OYA H112 C11 single 1.092 0.020
OYA C7 C8 single 1.524 0.020
OYA H71 C7 single 1.092 0.020
OYA H72 C7 single 1.092 0.020
OYA C8 C9 single 1.524 0.020
OYA H81 C8 single 1.092 0.020
OYA H82 C8 single 1.092 0.020
OYA C9 C10 single 1.510 0.020
OYA H91 C9 single 1.092 0.020
OYA H92 C9 single 1.092 0.020
OYA C10 OAB double 1.220 0.020
OYA H10 C10 single 1.077 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
OYA OAB C10 H10 123.000 3.000
OYA OAB C10 C9 120.500 3.000
OYA H10 C10 C9 120.000 3.000
OYA C10 C9 H91 109.470 3.000
OYA C10 C9 H92 109.470 3.000
OYA C10 C9 C8 109.470 3.000
OYA H91 C9 H92 107.900 3.000
OYA H91 C9 C8 109.470 3.000
OYA H92 C9 C8 109.470 3.000
OYA C9 C8 H81 109.470 3.000
OYA C9 C8 H82 109.470 3.000
OYA C9 C8 C7 111.000 3.000
OYA H81 C8 H82 107.900 3.000
OYA H81 C8 C7 109.470 3.000
OYA H82 C8 C7 109.470 3.000
OYA C8 C7 H71 109.470 3.000
OYA C8 C7 H72 109.470 3.000
OYA C8 C7 C11 111.000 3.000
OYA H71 C7 H72 107.900 3.000
OYA H71 C7 C11 109.470 3.000
OYA H72 C7 C11 109.470 3.000
OYA C7 C11 H111 109.470 3.000
OYA C7 C11 H112 109.470 3.000
OYA C7 C11 C6 111.000 3.000
OYA H111 C11 H112 107.900 3.000
OYA H111 C11 C6 109.470 3.000
OYA H112 C11 C6 109.470 3.000
OYA C11 C6 H61 109.470 3.000
OYA C11 C6 H62 109.470 3.000
OYA C11 C6 C5 111.000 3.000
OYA H61 C6 H62 107.900 3.000
OYA H61 C6 C5 109.470 3.000
OYA H62 C6 C5 109.470 3.000
OYA C6 C5 H51 109.470 3.000
OYA C6 C5 H52 109.470 3.000
OYA C6 C5 C14 111.000 3.000
OYA H51 C5 H52 107.900 3.000
OYA H51 C5 C14 109.470 3.000
OYA H52 C5 C14 109.470 3.000
OYA C5 C14 H143 109.470 3.000
OYA C5 C14 H142 109.470 3.000
OYA C5 C14 H141 109.470 3.000
OYA H143 C14 H142 109.470 3.000
OYA H143 C14 H141 109.470 3.000
OYA H142 C14 H141 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
OYA var_1 OAB C10 C9 C8 124.998 20.000 1
OYA var_2 C10 C9 C8 C7 179.999 20.000 3
OYA var_3 C9 C8 C7 C11 179.998 20.000 3
OYA var_4 C8 C7 C11 C6 179.998 20.000 3
OYA var_5 C7 C11 C6 C5 180.000 20.000 3
OYA var_6 C11 C6 C5 C14 179.962 20.000 3
OYA var_7 C6 C5 C14 H141 179.987 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
OYA plan-1 C10 0.020
OYA plan-1 C9 0.000
OYA plan-1 OAB 0.000
OYA plan-1 H10 0.000
# ------------------------------------------------------
|
