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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
DKA DKA 'DECANOIC ACID ' non-polymer 31 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DKA
#
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
DKA O2 O OC -0.500 0.000 0.000 0.000
DKA C1 C C 0.000 -1.165 -0.455 -0.003
DKA O1 O OC -0.500 -1.353 -1.692 -0.003
DKA C2 C CH2 0.000 -2.342 0.486 -0.003
DKA H21 H H 0.000 -2.304 1.114 -0.895
DKA H22 H H 0.000 -2.303 1.116 0.887
DKA C3 C CH2 0.000 -3.642 -0.323 -0.002
DKA H31 H H 0.000 -3.677 -0.952 0.890
DKA H32 H H 0.000 -3.678 -0.953 -0.893
DKA C4 C CH2 0.000 -4.837 0.632 -0.001
DKA H41 H H 0.000 -4.799 1.262 -0.892
DKA H42 H H 0.000 -4.797 1.263 0.890
DKA C5 C CH2 0.000 -6.135 -0.176 0.001
DKA H51 H H 0.000 -6.171 -0.805 0.893
DKA H52 H H 0.000 -6.172 -0.807 -0.890
DKA C6 C CH2 0.000 -7.330 0.780 0.001
DKA H61 H H 0.000 -7.293 1.409 -0.891
DKA H62 H H 0.000 -7.292 1.411 0.891
DKA C7 C CH2 0.000 -8.629 -0.029 0.002
DKA H71 H H 0.000 -8.665 -0.659 0.894
DKA H72 H H 0.000 -8.666 -0.660 -0.889
DKA C8 C CH2 0.000 -9.824 0.927 0.003
DKA H81 H H 0.000 -9.787 1.556 -0.889
DKA H82 H H 0.000 -9.785 1.557 0.894
DKA C9 C CH2 0.000 -11.124 0.119 0.005
DKA H91 H H 0.000 -11.159 -0.511 0.896
DKA H92 H H 0.000 -11.161 -0.512 -0.886
DKA C10 C CH3 0.000 -12.319 1.074 0.005
DKA H103 H H 0.000 -12.287 1.686 -0.860
DKA H102 H H 0.000 -13.221 0.516 0.007
DKA H101 H H 0.000 -12.285 1.687 0.870
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
DKA O2 n/a C1 START
DKA C1 O2 C2 .
DKA O1 C1 . .
DKA C2 C1 C3 .
DKA H21 C2 . .
DKA H22 C2 . .
DKA C3 C2 C4 .
DKA H31 C3 . .
DKA H32 C3 . .
DKA C4 C3 C5 .
DKA H41 C4 . .
DKA H42 C4 . .
DKA C5 C4 C6 .
DKA H51 C5 . .
DKA H52 C5 . .
DKA C6 C5 C7 .
DKA H61 C6 . .
DKA H62 C6 . .
DKA C7 C6 C8 .
DKA H71 C7 . .
DKA H72 C7 . .
DKA C8 C7 C9 .
DKA H81 C8 . .
DKA H82 C8 . .
DKA C9 C8 C10 .
DKA H91 C9 . .
DKA H92 C9 . .
DKA C10 C9 H101 .
DKA H103 C10 . .
DKA H102 C10 . .
DKA H101 C10 . 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
DKA O1 C1 deloc 1.250 0.020
DKA C2 C1 single 1.510 0.020
DKA C1 O2 deloc 1.250 0.020
DKA C3 C2 single 1.524 0.020
DKA H21 C2 single 1.092 0.020
DKA H22 C2 single 1.092 0.020
DKA C4 C3 single 1.524 0.020
DKA H31 C3 single 1.092 0.020
DKA H32 C3 single 1.092 0.020
DKA C5 C4 single 1.524 0.020
DKA H41 C4 single 1.092 0.020
DKA H42 C4 single 1.092 0.020
DKA C6 C5 single 1.524 0.020
DKA H51 C5 single 1.092 0.020
DKA H52 C5 single 1.092 0.020
DKA C7 C6 single 1.524 0.020
DKA H61 C6 single 1.092 0.020
DKA H62 C6 single 1.092 0.020
DKA C8 C7 single 1.524 0.020
DKA H71 C7 single 1.092 0.020
DKA H72 C7 single 1.092 0.020
DKA C9 C8 single 1.524 0.020
DKA H81 C8 single 1.092 0.020
DKA H82 C8 single 1.092 0.020
DKA C10 C9 single 1.513 0.020
DKA H91 C9 single 1.092 0.020
DKA H92 C9 single 1.092 0.020
DKA H101 C10 single 1.059 0.020
DKA H102 C10 single 1.059 0.020
DKA H103 C10 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
DKA O2 C1 O1 123.000 3.000
DKA O2 C1 C2 118.500 3.000
DKA O1 C1 C2 118.500 3.000
DKA C1 C2 H21 109.470 3.000
DKA C1 C2 H22 109.470 3.000
DKA C1 C2 C3 109.470 3.000
DKA H21 C2 H22 107.900 3.000
DKA H21 C2 C3 109.470 3.000
DKA H22 C2 C3 109.470 3.000
DKA C2 C3 H31 109.470 3.000
DKA C2 C3 H32 109.470 3.000
DKA C2 C3 C4 111.000 3.000
DKA H31 C3 H32 107.900 3.000
DKA H31 C3 C4 109.470 3.000
DKA H32 C3 C4 109.470 3.000
DKA C3 C4 H41 109.470 3.000
DKA C3 C4 H42 109.470 3.000
DKA C3 C4 C5 111.000 3.000
DKA H41 C4 H42 107.900 3.000
DKA H41 C4 C5 109.470 3.000
DKA H42 C4 C5 109.470 3.000
DKA C4 C5 H51 109.470 3.000
DKA C4 C5 H52 109.470 3.000
DKA C4 C5 C6 111.000 3.000
DKA H51 C5 H52 107.900 3.000
DKA H51 C5 C6 109.470 3.000
DKA H52 C5 C6 109.470 3.000
DKA C5 C6 H61 109.470 3.000
DKA C5 C6 H62 109.470 3.000
DKA C5 C6 C7 111.000 3.000
DKA H61 C6 H62 107.900 3.000
DKA H61 C6 C7 109.470 3.000
DKA H62 C6 C7 109.470 3.000
DKA C6 C7 H71 109.470 3.000
DKA C6 C7 H72 109.470 3.000
DKA C6 C7 C8 111.000 3.000
DKA H71 C7 H72 107.900 3.000
DKA H71 C7 C8 109.470 3.000
DKA H72 C7 C8 109.470 3.000
DKA C7 C8 H81 109.470 3.000
DKA C7 C8 H82 109.470 3.000
DKA C7 C8 C9 111.000 3.000
DKA H81 C8 H82 107.900 3.000
DKA H81 C8 C9 109.470 3.000
DKA H82 C8 C9 109.470 3.000
DKA C8 C9 H91 109.470 3.000
DKA C8 C9 H92 109.470 3.000
DKA C8 C9 C10 111.000 3.000
DKA H91 C9 H92 107.900 3.000
DKA H91 C9 C10 109.470 3.000
DKA H92 C9 C10 109.470 3.000
DKA C9 C10 H103 109.470 3.000
DKA C9 C10 H102 109.470 3.000
DKA C9 C10 H101 109.470 3.000
DKA H103 C10 H102 109.470 3.000
DKA H103 C10 H101 109.470 3.000
DKA H102 C10 H101 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
DKA var_1 O2 C1 C2 C3 -179.773 20.000 3
DKA var_2 C1 C2 C3 C4 179.960 20.000 3
DKA var_3 C2 C3 C4 C5 180.000 20.000 3
DKA var_4 C3 C4 C5 C6 -179.960 20.000 3
DKA var_5 C4 C5 C6 C7 180.000 20.000 3
DKA var_6 C5 C6 C7 C8 179.960 20.000 3
DKA var_7 C6 C7 C8 C9 180.000 20.000 3
DKA var_8 C7 C8 C9 C10 -180.000 20.000 3
DKA var_9 C8 C9 C10 H101 -59.972 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
DKA plan-1 C1 0.020
DKA plan-1 O1 0.000
DKA plan-1 C2 0.000
DKA plan-1 O2 0.000
# ------------------------------------------------------
|
