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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
DIK DIK '5-{[4-(5-methyl-3-oxohex-4-en-1-yl)p' non-polymer 45 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DIK
#
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
DIK O4 O OC -0.500 0.000 0.000 0.000
DIK C17 C C 0.000 -1.242 -0.139 0.046
DIK O3 O OC -0.500 -1.738 -1.261 0.290
DIK C16 C CH2 0.000 -2.142 1.046 -0.194
DIK H16 H H 0.000 -1.957 1.446 -1.193
DIK H16A H H 0.000 -1.934 1.818 0.550
DIK C15 C CH2 0.000 -3.604 0.608 -0.081
DIK H15 H H 0.000 -3.787 0.206 0.918
DIK H15A H H 0.000 -3.811 -0.164 -0.825
DIK C14 C CH2 0.000 -4.517 1.812 -0.324
DIK H14 H H 0.000 -4.332 2.213 -1.322
DIK H14A H H 0.000 -4.309 2.582 0.421
DIK C13 C C 0.000 -5.957 1.379 -0.214
DIK O2 O O 0.000 -6.226 0.223 0.036
DIK N1 N NH1 0.000 -6.946 2.278 -0.390
DIK HN1 H H 0.000 -6.727 3.217 -0.691
DIK C12 C CR6 0.000 -8.275 1.910 -0.158
DIK C9 C CR16 0.000 -8.592 1.085 0.913
DIK H9 H H 0.000 -7.810 0.724 1.570
DIK C8 C CR16 0.000 -9.905 0.723 1.140
DIK H8 H H 0.000 -10.153 0.079 1.974
DIK C11 C CR16 0.000 -9.281 2.366 -1.000
DIK H11 H H 0.000 -9.037 3.006 -1.838
DIK C10 C CR16 0.000 -10.593 2.001 -0.767
DIK H10 H H 0.000 -11.377 2.355 -1.424
DIK C7 C CR6 0.000 -10.905 1.184 0.302
DIK C6 C CH2 0.000 -12.338 0.787 0.553
DIK H6 H H 0.000 -13.001 1.580 0.203
DIK H6A H H 0.000 -12.490 0.633 1.624
DIK C5 C CH2 0.000 -12.647 -0.508 -0.199
DIK H5 H H 0.000 -11.982 -1.300 0.152
DIK H5A H H 0.000 -12.493 -0.353 -1.268
DIK C4 C C 0.000 -14.079 -0.905 0.053
DIK O1 O O 0.000 -14.783 -0.217 0.763
DIK C3 C C1 0.000 -14.621 -2.117 -0.561
DIK H3 H H 0.000 -14.027 -2.676 -1.264
DIK C2 C C 0.000 -15.851 -2.530 -0.248
DIK C18 C CH3 0.000 -16.473 -3.678 -1.001
DIK H23 H H 0.000 -15.714 -4.340 -1.330
DIK H22 H H 0.000 -17.142 -4.199 -0.365
DIK H21 H H 0.000 -17.004 -3.306 -1.840
DIK C1 C CH3 0.000 -16.617 -1.849 0.855
DIK H1B H H 0.000 -17.344 -2.513 1.245
DIK H1A H H 0.000 -15.950 -1.566 1.628
DIK H1 H H 0.000 -17.098 -0.986 0.473
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
DIK O4 n/a C17 START
DIK C17 O4 C16 .
DIK O3 C17 . .
DIK C16 C17 C15 .
DIK H16 C16 . .
DIK H16A C16 . .
DIK C15 C16 C14 .
DIK H15 C15 . .
DIK H15A C15 . .
DIK C14 C15 C13 .
DIK H14 C14 . .
DIK H14A C14 . .
DIK C13 C14 N1 .
DIK O2 C13 . .
DIK N1 C13 C12 .
DIK HN1 N1 . .
DIK C12 N1 C11 .
DIK C9 C12 C8 .
DIK H9 C9 . .
DIK C8 C9 H8 .
DIK H8 C8 . .
DIK C11 C12 C10 .
DIK H11 C11 . .
DIK C10 C11 C7 .
DIK H10 C10 . .
DIK C7 C10 C6 .
DIK C6 C7 C5 .
DIK H6 C6 . .
DIK H6A C6 . .
DIK C5 C6 C4 .
DIK H5 C5 . .
DIK H5A C5 . .
DIK C4 C5 C3 .
DIK O1 C4 . .
DIK C3 C4 C2 .
DIK H3 C3 . .
DIK C2 C3 C1 .
DIK C18 C2 H21 .
DIK H23 C18 . .
DIK H22 C18 . .
DIK H21 C18 . .
DIK C1 C2 H1 .
DIK H1B C1 . .
DIK H1A C1 . .
DIK H1 C1 . END
DIK C7 C8 . ADD
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
DIK C1 C2 single 1.500 0.020
DIK H1 C1 single 1.059 0.020
DIK H1A C1 single 1.059 0.020
DIK H1B C1 single 1.059 0.020
DIK C2 C3 double 1.340 0.020
DIK C18 C2 single 1.500 0.020
DIK C3 C4 single 1.475 0.020
DIK H3 C3 single 1.077 0.020
DIK O1 C4 double 1.220 0.020
DIK C4 C5 single 1.510 0.020
DIK H5 C5 single 1.092 0.020
DIK H5A C5 single 1.092 0.020
DIK C5 C6 single 1.524 0.020
DIK C6 C7 single 1.511 0.020
DIK H6 C6 single 1.092 0.020
DIK H6A C6 single 1.092 0.020
DIK C7 C10 single 1.390 0.020
DIK C7 C8 double 1.390 0.020
DIK C8 C9 single 1.390 0.020
DIK H8 C8 single 1.083 0.020
DIK C9 C12 double 1.390 0.020
DIK H9 C9 single 1.083 0.020
DIK C10 C11 double 1.390 0.020
DIK H10 C10 single 1.083 0.020
DIK H11 C11 single 1.083 0.020
DIK C11 C12 single 1.390 0.020
DIK C12 N1 single 1.350 0.020
DIK HN1 N1 single 1.010 0.020
DIK N1 C13 single 1.330 0.020
DIK C13 C14 single 1.510 0.020
DIK O2 C13 double 1.220 0.020
DIK C14 C15 single 1.524 0.020
DIK H14 C14 single 1.092 0.020
DIK H14A C14 single 1.092 0.020
DIK C15 C16 single 1.524 0.020
DIK H15 C15 single 1.092 0.020
DIK H15A C15 single 1.092 0.020
DIK C16 C17 single 1.510 0.020
DIK H16 C16 single 1.092 0.020
DIK H16A C16 single 1.092 0.020
DIK O3 C17 deloc 1.250 0.020
DIK C17 O4 deloc 1.250 0.020
DIK H21 C18 single 1.059 0.020
DIK H22 C18 single 1.059 0.020
DIK H23 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
DIK O4 C17 O3 123.000 3.000
DIK O4 C17 C16 118.500 3.000
DIK O3 C17 C16 118.500 3.000
DIK C17 C16 H16 109.470 3.000
DIK C17 C16 H16A 109.470 3.000
DIK C17 C16 C15 109.470 3.000
DIK H16 C16 H16A 107.900 3.000
DIK H16 C16 C15 109.470 3.000
DIK H16A C16 C15 109.470 3.000
DIK C16 C15 H15 109.470 3.000
DIK C16 C15 H15A 109.470 3.000
DIK C16 C15 C14 111.000 3.000
DIK H15 C15 H15A 107.900 3.000
DIK H15 C15 C14 109.470 3.000
DIK H15A C15 C14 109.470 3.000
DIK C15 C14 H14 109.470 3.000
DIK C15 C14 H14A 109.470 3.000
DIK C15 C14 C13 109.470 3.000
DIK H14 C14 H14A 107.900 3.000
DIK H14 C14 C13 109.470 3.000
DIK H14A C14 C13 109.470 3.000
DIK C14 C13 O2 120.500 3.000
DIK C14 C13 N1 116.500 3.000
DIK O2 C13 N1 123.000 3.000
DIK C13 N1 HN1 120.000 3.000
DIK C13 N1 C12 120.000 3.000
DIK HN1 N1 C12 120.000 3.000
DIK N1 C12 C9 120.000 3.000
DIK N1 C12 C11 120.000 3.000
DIK C9 C12 C11 120.000 3.000
DIK C12 C9 H9 120.000 3.000
DIK C12 C9 C8 120.000 3.000
DIK H9 C9 C8 120.000 3.000
DIK C9 C8 H8 120.000 3.000
DIK C9 C8 C7 120.000 3.000
DIK H8 C8 C7 120.000 3.000
DIK C12 C11 H11 120.000 3.000
DIK C12 C11 C10 120.000 3.000
DIK H11 C11 C10 120.000 3.000
DIK C11 C10 H10 120.000 3.000
DIK C11 C10 C7 120.000 3.000
DIK H10 C10 C7 120.000 3.000
DIK C10 C7 C6 120.000 3.000
DIK C10 C7 C8 120.000 3.000
DIK C6 C7 C8 120.000 3.000
DIK C7 C6 H6 109.470 3.000
DIK C7 C6 H6A 109.470 3.000
DIK C7 C6 C5 109.470 3.000
DIK H6 C6 H6A 107.900 3.000
DIK H6 C6 C5 109.470 3.000
DIK H6A C6 C5 109.470 3.000
DIK C6 C5 H5 109.470 3.000
DIK C6 C5 H5A 109.470 3.000
DIK C6 C5 C4 109.470 3.000
DIK H5 C5 H5A 107.900 3.000
DIK H5 C5 C4 109.470 3.000
DIK H5A C5 C4 109.470 3.000
DIK C5 C4 O1 120.500 3.000
DIK C5 C4 C3 120.000 3.000
DIK O1 C4 C3 120.500 3.000
DIK C4 C3 H3 120.000 3.000
DIK C4 C3 C2 120.000 3.000
DIK H3 C3 C2 120.000 3.000
DIK C3 C2 C18 120.000 3.000
DIK C3 C2 C1 120.000 3.000
DIK C18 C2 C1 120.000 3.000
DIK C2 C18 H23 109.470 3.000
DIK C2 C18 H22 109.470 3.000
DIK C2 C18 H21 109.470 3.000
DIK H23 C18 H22 109.470 3.000
DIK H23 C18 H21 109.470 3.000
DIK H22 C18 H21 109.470 3.000
DIK C2 C1 H1B 109.470 3.000
DIK C2 C1 H1A 109.470 3.000
DIK C2 C1 H1 109.470 3.000
DIK H1B C1 H1A 109.470 3.000
DIK H1B C1 H1 109.470 3.000
DIK 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
DIK var_1 O4 C17 C16 C15 -179.989 20.000 3
DIK var_2 C17 C16 C15 C14 179.963 20.000 3
DIK var_3 C16 C15 C14 C13 179.944 20.000 3
DIK var_4 C15 C14 C13 N1 179.956 20.000 3
DIK CONST_1 C14 C13 N1 C12 180.000 0.000 0
DIK var_5 C13 N1 C12 C11 -140.563 20.000 1
DIK CONST_2 N1 C12 C9 C8 180.000 0.000 0
DIK CONST_3 C12 C9 C8 C7 0.000 0.000 0
DIK CONST_4 N1 C12 C11 C10 180.000 0.000 0
DIK CONST_5 C12 C11 C10 C7 0.000 0.000 0
DIK CONST_6 C11 C10 C7 C6 180.000 0.000 0
DIK CONST_7 C10 C7 C8 C9 0.000 0.000 0
DIK var_6 C10 C7 C6 C5 89.961 20.000 2
DIK var_7 C7 C6 C5 C4 180.000 20.000 3
DIK var_8 C6 C5 C4 C3 179.988 20.000 3
DIK var_9 C5 C4 C3 C2 174.267 20.000 1
DIK CONST_8 C4 C3 C2 C1 -7.436 0.000 0
DIK var_10 C3 C2 C18 H21 -90.027 20.000 1
DIK var_11 C3 C2 C1 H1 83.998 20.000 1
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
DIK plan-1 C2 0.020
DIK plan-1 C1 0.020
DIK plan-1 C3 0.020
DIK plan-1 C18 0.020
DIK plan-1 C4 0.020
DIK plan-1 H3 0.020
DIK plan-2 C4 0.020
DIK plan-2 C3 0.020
DIK plan-2 O1 0.020
DIK plan-2 C5 0.020
DIK plan-2 H3 0.020
DIK plan-3 C7 0.020
DIK plan-3 C6 0.020
DIK plan-3 C8 0.020
DIK plan-3 C10 0.020
DIK plan-3 C9 0.020
DIK plan-3 C11 0.020
DIK plan-3 C12 0.020
DIK plan-3 H8 0.020
DIK plan-3 H9 0.020
DIK plan-3 H10 0.020
DIK plan-3 H11 0.020
DIK plan-3 N1 0.020
DIK plan-3 HN1 0.020
DIK plan-4 N1 0.020
DIK plan-4 C12 0.020
DIK plan-4 C13 0.020
DIK plan-4 HN1 0.020
DIK plan-5 C13 0.020
DIK plan-5 N1 0.020
DIK plan-5 O2 0.020
DIK plan-5 C14 0.020
DIK plan-5 HN1 0.020
DIK plan-6 C17 0.020
DIK plan-6 C16 0.020
DIK plan-6 O3 0.020
DIK plan-6 O4 0.020
# ------------------------------------------------------
|
