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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
DCQ DCQ '2-decyl-5,6-dimethoxy-3-methylcycloh' non-polymer 53 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DCQ
#
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
DCQ O5 O O 0.000 0.000 0.000 0.000
DCQ C5 C CR6 0.000 -0.172 -1.166 0.293
DCQ C4 C CR6 0.000 0.785 -1.854 1.181
DCQ O4 O O2 0.000 1.859 -1.184 1.672
DCQ C4M C CH3 0.000 2.848 -0.764 0.728
DCQ H4MB H H 0.000 2.391 -0.180 -0.028
DCQ H4MA H H 0.000 3.586 -0.186 1.222
DCQ H4M H H 0.000 3.303 -1.615 0.290
DCQ C3 C CR6 0.000 0.590 -3.153 1.505
DCQ O3 O O2 0.000 1.469 -3.789 2.322
DCQ C3M C CH3 0.000 0.983 -4.202 3.601
DCQ H3MB H H 0.000 0.571 -3.369 4.108
DCQ H3MA H H 0.000 0.236 -4.942 3.473
DCQ H3M H H 0.000 1.782 -4.602 4.170
DCQ C6 C CR6 0.000 -1.342 -1.897 -0.242
DCQ C1 C CR6 0.000 -1.531 -3.184 0.075
DCQ C1M C CH3 0.000 -2.721 -3.927 -0.476
DCQ H1MB H H 0.000 -3.612 -3.447 -0.162
DCQ H1MA H H 0.000 -2.676 -3.931 -1.534
DCQ H1M H H 0.000 -2.713 -4.924 -0.118
DCQ C2 C CR6 0.000 -0.578 -3.877 0.969
DCQ O2 O O 0.000 -0.755 -5.043 1.258
DCQ C7 C CH2 0.000 -2.318 -1.194 -1.148
DCQ H7 H H 0.000 -2.822 -1.930 -1.779
DCQ H7A H H 0.000 -1.781 -0.483 -1.778
DCQ C8 C CH2 0.000 -3.354 -0.449 -0.303
DCQ H8 H H 0.000 -2.848 0.285 0.328
DCQ H8A H H 0.000 -3.890 -1.162 0.327
DCQ C9 C CH2 0.000 -4.345 0.265 -1.224
DCQ H9 H H 0.000 -4.848 -0.470 -1.856
DCQ H9A H H 0.000 -3.808 0.977 -1.854
DCQ C10 C CH2 0.000 -5.381 1.009 -0.379
DCQ H10 H H 0.000 -4.875 1.742 0.253
DCQ H10A H H 0.000 -5.916 0.295 0.251
DCQ C11 C CH2 0.000 -6.372 1.723 -1.299
DCQ H11 H H 0.000 -6.877 0.988 -1.930
DCQ H11A H H 0.000 -5.835 2.435 -1.930
DCQ C12 C CH2 0.000 -7.408 2.468 -0.454
DCQ H12 H H 0.000 -6.902 3.202 0.177
DCQ H12A H H 0.000 -7.943 1.755 0.177
DCQ C13 C CH2 0.000 -8.400 3.182 -1.375
DCQ H13 H H 0.000 -8.904 2.446 -2.006
DCQ H13A H H 0.000 -7.863 3.893 -2.006
DCQ C14 C CH2 0.000 -9.435 3.927 -0.530
DCQ H14 H H 0.000 -8.929 4.660 0.101
DCQ H14A H H 0.000 -9.971 3.214 0.100
DCQ C15 C CH2 0.000 -10.426 4.640 -1.450
DCQ H15 H H 0.000 -10.930 3.906 -2.081
DCQ H15A H H 0.000 -9.889 5.352 -2.081
DCQ C16 C CH3 0.000 -11.461 5.385 -0.605
DCQ H16B H H 0.000 -10.974 6.099 0.009
DCQ H16A H H 0.000 -12.150 5.882 -1.240
DCQ H16 H H 0.000 -11.985 4.696 0.008
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
DCQ O5 n/a C5 START
DCQ C5 O5 C6 .
DCQ C4 C5 C3 .
DCQ O4 C4 C4M .
DCQ C4M O4 H4M .
DCQ H4MB C4M . .
DCQ H4MA C4M . .
DCQ H4M C4M . .
DCQ C3 C4 O3 .
DCQ O3 C3 C3M .
DCQ C3M O3 H3M .
DCQ H3MB C3M . .
DCQ H3MA C3M . .
DCQ H3M C3M . .
DCQ C6 C5 C7 .
DCQ C1 C6 C2 .
DCQ C1M C1 H1M .
DCQ H1MB C1M . .
DCQ H1MA C1M . .
DCQ H1M C1M . .
DCQ C2 C1 O2 .
DCQ O2 C2 . .
DCQ C7 C6 C8 .
DCQ H7 C7 . .
DCQ H7A C7 . .
DCQ C8 C7 C9 .
DCQ H8 C8 . .
DCQ H8A C8 . .
DCQ C9 C8 C10 .
DCQ H9 C9 . .
DCQ H9A C9 . .
DCQ C10 C9 C11 .
DCQ H10 C10 . .
DCQ H10A C10 . .
DCQ C11 C10 C12 .
DCQ H11 C11 . .
DCQ H11A C11 . .
DCQ C12 C11 C13 .
DCQ H12 C12 . .
DCQ H12A C12 . .
DCQ C13 C12 C14 .
DCQ H13 C13 . .
DCQ H13A C13 . .
DCQ C14 C13 C15 .
DCQ H14 C14 . .
DCQ H14A C14 . .
DCQ C15 C14 C16 .
DCQ H15 C15 . .
DCQ H15A C15 . .
DCQ C16 C15 H16 .
DCQ H16B C16 . .
DCQ H16A C16 . .
DCQ H16 C16 . END
DCQ C2 C3 . 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
DCQ O2 C2 double 1.250 0.020
DCQ C2 C3 single 1.487 0.020
DCQ C2 C1 single 1.487 0.020
DCQ O3 C3 single 1.370 0.020
DCQ C3 C4 double 1.487 0.020
DCQ C3M O3 single 1.426 0.020
DCQ O4 C4 single 1.370 0.020
DCQ C4 C5 single 1.487 0.020
DCQ C4M O4 single 1.426 0.020
DCQ C5 O5 double 1.250 0.020
DCQ C6 C5 single 1.487 0.020
DCQ C1M C1 single 1.506 0.020
DCQ C1 C6 double 1.487 0.020
DCQ C7 C6 single 1.511 0.020
DCQ C8 C7 single 1.524 0.020
DCQ C9 C8 single 1.524 0.020
DCQ C10 C9 single 1.524 0.020
DCQ C11 C10 single 1.524 0.020
DCQ C12 C11 single 1.524 0.020
DCQ C13 C12 single 1.524 0.020
DCQ C14 C13 single 1.524 0.020
DCQ C15 C14 single 1.524 0.020
DCQ C16 C15 single 1.513 0.020
DCQ H3M C3M single 1.059 0.020
DCQ H3MA C3M single 1.059 0.020
DCQ H3MB C3M single 1.059 0.020
DCQ H4M C4M single 1.059 0.020
DCQ H4MA C4M single 1.059 0.020
DCQ H4MB C4M single 1.059 0.020
DCQ H1M C1M single 1.059 0.020
DCQ H1MA C1M single 1.059 0.020
DCQ H1MB C1M single 1.059 0.020
DCQ H7 C7 single 1.092 0.020
DCQ H7A C7 single 1.092 0.020
DCQ H8 C8 single 1.092 0.020
DCQ H8A C8 single 1.092 0.020
DCQ H9 C9 single 1.092 0.020
DCQ H9A C9 single 1.092 0.020
DCQ H10 C10 single 1.092 0.020
DCQ H10A C10 single 1.092 0.020
DCQ H11 C11 single 1.092 0.020
DCQ H11A C11 single 1.092 0.020
DCQ H12 C12 single 1.092 0.020
DCQ H12A C12 single 1.092 0.020
DCQ H13 C13 single 1.092 0.020
DCQ H13A C13 single 1.092 0.020
DCQ H14 C14 single 1.092 0.020
DCQ H14A C14 single 1.092 0.020
DCQ H15 C15 single 1.092 0.020
DCQ H15A C15 single 1.092 0.020
DCQ H16 C16 single 1.059 0.020
DCQ H16A C16 single 1.059 0.020
DCQ H16B C16 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
DCQ O5 C5 C4 120.000 3.000
DCQ O5 C5 C6 120.000 3.000
DCQ C4 C5 C6 120.000 3.000
DCQ C5 C4 O4 120.000 3.000
DCQ C5 C4 C3 120.000 3.000
DCQ O4 C4 C3 120.000 3.000
DCQ C4 O4 C4M 120.000 3.000
DCQ O4 C4M H4MB 109.470 3.000
DCQ O4 C4M H4MA 109.470 3.000
DCQ O4 C4M H4M 109.470 3.000
DCQ H4MB C4M H4MA 109.470 3.000
DCQ H4MB C4M H4M 109.470 3.000
DCQ H4MA C4M H4M 109.470 3.000
DCQ C4 C3 O3 120.000 3.000
DCQ C4 C3 C2 120.000 3.000
DCQ O3 C3 C2 120.000 3.000
DCQ C3 O3 C3M 120.000 3.000
DCQ O3 C3M H3MB 109.470 3.000
DCQ O3 C3M H3MA 109.470 3.000
DCQ O3 C3M H3M 109.470 3.000
DCQ H3MB C3M H3MA 109.470 3.000
DCQ H3MB C3M H3M 109.470 3.000
DCQ H3MA C3M H3M 109.470 3.000
DCQ C5 C6 C1 120.000 3.000
DCQ C5 C6 C7 120.000 3.000
DCQ C1 C6 C7 120.000 3.000
DCQ C6 C1 C1M 120.000 3.000
DCQ C6 C1 C2 120.000 3.000
DCQ C1M C1 C2 120.000 3.000
DCQ C1 C1M H1MB 109.470 3.000
DCQ C1 C1M H1MA 109.470 3.000
DCQ C1 C1M H1M 109.470 3.000
DCQ H1MB C1M H1MA 109.470 3.000
DCQ H1MB C1M H1M 109.470 3.000
DCQ H1MA C1M H1M 109.470 3.000
DCQ C1 C2 O2 120.000 3.000
DCQ C1 C2 C3 120.000 3.000
DCQ O2 C2 C3 120.000 3.000
DCQ C6 C7 H7 109.470 3.000
DCQ C6 C7 H7A 109.470 3.000
DCQ C6 C7 C8 109.470 3.000
DCQ H7 C7 H7A 107.900 3.000
DCQ H7 C7 C8 109.470 3.000
DCQ H7A C7 C8 109.470 3.000
DCQ C7 C8 H8 109.470 3.000
DCQ C7 C8 H8A 109.470 3.000
DCQ C7 C8 C9 111.000 3.000
DCQ H8 C8 H8A 107.900 3.000
DCQ H8 C8 C9 109.470 3.000
DCQ H8A C8 C9 109.470 3.000
DCQ C8 C9 H9 109.470 3.000
DCQ C8 C9 H9A 109.470 3.000
DCQ C8 C9 C10 111.000 3.000
DCQ H9 C9 H9A 107.900 3.000
DCQ H9 C9 C10 109.470 3.000
DCQ H9A C9 C10 109.470 3.000
DCQ C9 C10 H10 109.470 3.000
DCQ C9 C10 H10A 109.470 3.000
DCQ C9 C10 C11 111.000 3.000
DCQ H10 C10 H10A 107.900 3.000
DCQ H10 C10 C11 109.470 3.000
DCQ H10A C10 C11 109.470 3.000
DCQ C10 C11 H11 109.470 3.000
DCQ C10 C11 H11A 109.470 3.000
DCQ C10 C11 C12 111.000 3.000
DCQ H11 C11 H11A 107.900 3.000
DCQ H11 C11 C12 109.470 3.000
DCQ H11A C11 C12 109.470 3.000
DCQ C11 C12 H12 109.470 3.000
DCQ C11 C12 H12A 109.470 3.000
DCQ C11 C12 C13 111.000 3.000
DCQ H12 C12 H12A 107.900 3.000
DCQ H12 C12 C13 109.470 3.000
DCQ H12A C12 C13 109.470 3.000
DCQ C12 C13 H13 109.470 3.000
DCQ C12 C13 H13A 109.470 3.000
DCQ C12 C13 C14 111.000 3.000
DCQ H13 C13 H13A 107.900 3.000
DCQ H13 C13 C14 109.470 3.000
DCQ H13A C13 C14 109.470 3.000
DCQ C13 C14 H14 109.470 3.000
DCQ C13 C14 H14A 109.470 3.000
DCQ C13 C14 C15 111.000 3.000
DCQ H14 C14 H14A 107.900 3.000
DCQ H14 C14 C15 109.470 3.000
DCQ H14A C14 C15 109.470 3.000
DCQ C14 C15 H15 109.470 3.000
DCQ C14 C15 H15A 109.470 3.000
DCQ C14 C15 C16 111.000 3.000
DCQ H15 C15 H15A 107.900 3.000
DCQ H15 C15 C16 109.470 3.000
DCQ H15A C15 C16 109.470 3.000
DCQ C15 C16 H16B 109.470 3.000
DCQ C15 C16 H16A 109.470 3.000
DCQ C15 C16 H16 109.470 3.000
DCQ H16B C16 H16A 109.470 3.000
DCQ H16B C16 H16 109.470 3.000
DCQ H16A C16 H16 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
DCQ CONST_1 O5 C5 C4 C3 180.000 0.000 0
DCQ var_1 C5 C4 O4 C4M -66.096 20.000 1
DCQ var_2 C4 O4 C4M H4M -64.800 20.000 1
DCQ CONST_2 C5 C4 C3 O3 180.000 0.000 0
DCQ var_3 C4 C3 O3 C3M 114.013 20.000 1
DCQ var_4 C3 O3 C3M H3M -174.856 20.000 1
DCQ CONST_3 O5 C5 C6 C7 0.000 0.000 0
DCQ CONST_4 C5 C6 C1 C2 0.000 0.000 0
DCQ var_5 C6 C1 C1M H1M -179.677 20.000 1
DCQ CONST_5 C6 C1 C2 O2 180.000 0.000 0
DCQ CONST_6 C1 C2 C3 C4 0.000 0.000 0
DCQ var_6 C5 C6 C7 C8 -84.982 20.000 2
DCQ var_7 C6 C7 C8 C9 179.984 20.000 3
DCQ var_8 C7 C8 C9 C10 179.962 20.000 3
DCQ var_9 C8 C9 C10 C11 -179.999 20.000 3
DCQ var_10 C9 C10 C11 C12 -179.960 20.000 3
DCQ var_11 C10 C11 C12 C13 -179.961 20.000 3
DCQ var_12 C11 C12 C13 C14 180.000 20.000 3
DCQ var_13 C12 C13 C14 C15 179.959 20.000 3
DCQ var_14 C13 C14 C15 C16 180.000 20.000 3
DCQ var_15 C14 C15 C16 H16 -60.014 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
DCQ plan-1 C2 0.020
DCQ plan-1 O2 0.020
DCQ plan-1 C3 0.020
DCQ plan-1 C1 0.020
DCQ plan-1 C4 0.020
DCQ plan-1 C5 0.020
DCQ plan-1 C6 0.020
DCQ plan-1 O3 0.020
DCQ plan-1 O4 0.020
DCQ plan-1 O5 0.020
DCQ plan-1 C1M 0.020
DCQ plan-1 C7 0.020
# ------------------------------------------------------
|
