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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
DPW DPW 'decyl 2-trimethylazaniumylethyl phos' non-polymer 55 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPW
#
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
DPW O4 O OP -0.500 0.000 0.000 0.000
DPW P P P 0.000 -1.058 -0.247 -1.009
DPW O3 O OP -0.500 -0.805 -1.543 -1.683
DPW O1 O O2 0.000 -1.046 0.936 -2.101
DPW C5 C CH2 0.000 0.051 1.167 -2.987
DPW H5 H H 0.000 0.215 0.279 -3.601
DPW H5A H H 0.000 0.951 1.376 -2.404
DPW C4 C CH2 0.000 -0.264 2.363 -3.888
DPW H4 H H 0.000 -1.233 2.211 -4.368
DPW H4A H H 0.000 0.509 2.455 -4.654
DPW N N NT 1.000 -0.303 3.589 -3.079
DPW C3 C CH3 0.000 -0.491 4.749 -3.959
DPW H3B H H 0.000 -1.403 4.647 -4.489
DPW H3A H H 0.000 -0.519 5.633 -3.377
DPW H3 H H 0.000 0.312 4.805 -4.647
DPW C2 C CH3 0.000 -1.416 3.511 -2.125
DPW H2B H H 0.000 -2.301 3.236 -2.638
DPW H2A H H 0.000 -1.197 2.786 -1.386
DPW H2 H H 0.000 -1.553 4.455 -1.665
DPW C1 C CH3 0.000 0.962 3.730 -2.345
DPW H1B H H 0.000 1.765 3.786 -3.033
DPW H1A H H 0.000 0.934 4.614 -1.763
DPW H1 H H 0.000 1.097 2.893 -1.711
DPW O2 O O2 0.000 -2.494 -0.292 -0.282
DPW C6 C CH2 0.000 -2.855 -1.299 0.665
DPW H6 H H 0.000 -2.165 -1.268 1.510
DPW H6A H H 0.000 -2.802 -2.281 0.189
DPW C7 C CH2 0.000 -4.281 -1.047 1.159
DPW H7 H H 0.000 -4.969 -1.078 0.312
DPW H7A H H 0.000 -4.332 -0.065 1.633
DPW C8 C CH2 0.000 -4.669 -2.125 2.173
DPW H8 H H 0.000 -3.978 -2.094 3.018
DPW H8A H H 0.000 -4.615 -3.107 1.697
DPW C9 C CH2 0.000 -6.094 -1.872 2.667
DPW H9 H H 0.000 -6.782 -1.903 1.820
DPW H9A H H 0.000 -6.145 -0.890 3.141
DPW C10 C CH2 0.000 -6.481 -2.952 3.681
DPW H10 H H 0.000 -5.791 -2.921 4.526
DPW H10A H H 0.000 -6.429 -3.933 3.205
DPW C11 C CH2 0.000 -7.907 -2.698 4.175
DPW H11 H H 0.000 -8.596 -2.728 3.329
DPW H11A H H 0.000 -7.957 -1.716 4.650
DPW C12 C CH2 0.000 -8.294 -3.777 5.189
DPW H12 H H 0.000 -7.603 -3.746 6.034
DPW H12A H H 0.000 -8.241 -4.758 4.713
DPW C13 C CH2 0.000 -9.720 -3.524 5.683
DPW H13 H H 0.000 -10.409 -3.554 4.836
DPW H13A H H 0.000 -9.771 -2.541 6.157
DPW C14 C CH2 0.000 -10.107 -4.602 6.696
DPW H14 H H 0.000 -9.417 -4.571 7.542
DPW H14A H H 0.000 -10.054 -5.584 6.221
DPW C15 C CH3 0.000 -11.533 -4.349 7.191
DPW H15B H H 0.000 -12.206 -4.379 6.371
DPW H15A H H 0.000 -11.805 -5.095 7.894
DPW H15 H H 0.000 -11.587 -3.397 7.653
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
DPW O4 n/a P START
DPW P O4 O2 .
DPW O3 P . .
DPW O1 P C5 .
DPW C5 O1 C4 .
DPW H5 C5 . .
DPW H5A C5 . .
DPW C4 C5 N .
DPW H4 C4 . .
DPW H4A C4 . .
DPW N C4 C1 .
DPW C3 N H3 .
DPW H3B C3 . .
DPW H3A C3 . .
DPW H3 C3 . .
DPW C2 N H2 .
DPW H2B C2 . .
DPW H2A C2 . .
DPW H2 C2 . .
DPW C1 N H1 .
DPW H1B C1 . .
DPW H1A C1 . .
DPW H1 C1 . .
DPW O2 P C6 .
DPW C6 O2 C7 .
DPW H6 C6 . .
DPW H6A C6 . .
DPW C7 C6 C8 .
DPW H7 C7 . .
DPW H7A C7 . .
DPW C8 C7 C9 .
DPW H8 C8 . .
DPW H8A C8 . .
DPW C9 C8 C10 .
DPW H9 C9 . .
DPW H9A C9 . .
DPW C10 C9 C11 .
DPW H10 C10 . .
DPW H10A C10 . .
DPW C11 C10 C12 .
DPW H11 C11 . .
DPW H11A C11 . .
DPW C12 C11 C13 .
DPW H12 C12 . .
DPW H12A C12 . .
DPW C13 C12 C14 .
DPW H13 C13 . .
DPW H13A C13 . .
DPW C14 C13 C15 .
DPW H14 C14 . .
DPW H14A C14 . .
DPW C15 C14 H15 .
DPW H15B C15 . .
DPW H15A C15 . .
DPW H15 C15 . 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
DPW C1 N single 1.469 0.020
DPW C2 N single 1.469 0.020
DPW C3 N single 1.469 0.020
DPW C4 C5 single 1.524 0.020
DPW N C4 single 1.469 0.020
DPW C5 O1 single 1.426 0.020
DPW C11 C10 single 1.524 0.020
DPW C10 C9 single 1.524 0.020
DPW C12 C11 single 1.524 0.020
DPW C7 C6 single 1.524 0.020
DPW C6 O2 single 1.426 0.020
DPW C8 C7 single 1.524 0.020
DPW C9 C8 single 1.524 0.020
DPW O3 P deloc 1.510 0.020
DPW P O4 deloc 1.510 0.020
DPW O1 P single 1.610 0.020
DPW O2 P single 1.610 0.020
DPW C13 C12 single 1.524 0.020
DPW C14 C13 single 1.524 0.020
DPW C15 C14 single 1.513 0.020
DPW H1 C1 single 1.059 0.020
DPW H1A C1 single 1.059 0.020
DPW H1B C1 single 1.059 0.020
DPW H2 C2 single 1.059 0.020
DPW H2A C2 single 1.059 0.020
DPW H2B C2 single 1.059 0.020
DPW H3 C3 single 1.059 0.020
DPW H3A C3 single 1.059 0.020
DPW H3B C3 single 1.059 0.020
DPW H4 C4 single 1.092 0.020
DPW H4A C4 single 1.092 0.020
DPW H5 C5 single 1.092 0.020
DPW H5A C5 single 1.092 0.020
DPW H10 C10 single 1.092 0.020
DPW H10A C10 single 1.092 0.020
DPW H11 C11 single 1.092 0.020
DPW H11A C11 single 1.092 0.020
DPW H6 C6 single 1.092 0.020
DPW H6A C6 single 1.092 0.020
DPW H7 C7 single 1.092 0.020
DPW H7A C7 single 1.092 0.020
DPW H9 C9 single 1.092 0.020
DPW H9A C9 single 1.092 0.020
DPW H8 C8 single 1.092 0.020
DPW H8A C8 single 1.092 0.020
DPW H12 C12 single 1.092 0.020
DPW H12A C12 single 1.092 0.020
DPW H13 C13 single 1.092 0.020
DPW H13A C13 single 1.092 0.020
DPW H14 C14 single 1.092 0.020
DPW H14A C14 single 1.092 0.020
DPW H15 C15 single 1.059 0.020
DPW H15A C15 single 1.059 0.020
DPW H15B C15 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
DPW O4 P O3 119.900 3.000
DPW O4 P O1 108.200 3.000
DPW O4 P O2 108.200 3.000
DPW O3 P O1 108.200 3.000
DPW O3 P O2 108.200 3.000
DPW O1 P O2 102.600 3.000
DPW P O1 C5 120.500 3.000
DPW O1 C5 H5 109.470 3.000
DPW O1 C5 H5A 109.470 3.000
DPW O1 C5 C4 109.470 3.000
DPW H5 C5 H5A 107.900 3.000
DPW H5 C5 C4 109.470 3.000
DPW H5A C5 C4 109.470 3.000
DPW C5 C4 H4 109.470 3.000
DPW C5 C4 H4A 109.470 3.000
DPW C5 C4 N 109.470 3.000
DPW H4 C4 H4A 107.900 3.000
DPW H4 C4 N 109.470 3.000
DPW H4A C4 N 109.470 3.000
DPW C4 N C3 109.470 3.000
DPW C4 N C2 109.470 3.000
DPW C4 N C1 109.470 3.000
DPW C3 N C2 109.470 3.000
DPW C3 N C1 109.470 3.000
DPW C2 N C1 109.470 3.000
DPW N C3 H3B 109.470 3.000
DPW N C3 H3A 109.470 3.000
DPW N C3 H3 109.470 3.000
DPW H3B C3 H3A 109.470 3.000
DPW H3B C3 H3 109.470 3.000
DPW H3A C3 H3 109.470 3.000
DPW N C2 H2B 109.470 3.000
DPW N C2 H2A 109.470 3.000
DPW N C2 H2 109.470 3.000
DPW H2B C2 H2A 109.470 3.000
DPW H2B C2 H2 109.470 3.000
DPW H2A C2 H2 109.470 3.000
DPW N C1 H1B 109.470 3.000
DPW N C1 H1A 109.470 3.000
DPW N C1 H1 109.470 3.000
DPW H1B C1 H1A 109.470 3.000
DPW H1B C1 H1 109.470 3.000
DPW H1A C1 H1 109.470 3.000
DPW P O2 C6 120.500 3.000
DPW O2 C6 H6 109.470 3.000
DPW O2 C6 H6A 109.470 3.000
DPW O2 C6 C7 109.470 3.000
DPW H6 C6 H6A 107.900 3.000
DPW H6 C6 C7 109.470 3.000
DPW H6A C6 C7 109.470 3.000
DPW C6 C7 H7 109.470 3.000
DPW C6 C7 H7A 109.470 3.000
DPW C6 C7 C8 111.000 3.000
DPW H7 C7 H7A 107.900 3.000
DPW H7 C7 C8 109.470 3.000
DPW H7A C7 C8 109.470 3.000
DPW C7 C8 H8 109.470 3.000
DPW C7 C8 H8A 109.470 3.000
DPW C7 C8 C9 111.000 3.000
DPW H8 C8 H8A 107.900 3.000
DPW H8 C8 C9 109.470 3.000
DPW H8A C8 C9 109.470 3.000
DPW C8 C9 H9 109.470 3.000
DPW C8 C9 H9A 109.470 3.000
DPW C8 C9 C10 111.000 3.000
DPW H9 C9 H9A 107.900 3.000
DPW H9 C9 C10 109.470 3.000
DPW H9A C9 C10 109.470 3.000
DPW C9 C10 H10 109.470 3.000
DPW C9 C10 H10A 109.470 3.000
DPW C9 C10 C11 111.000 3.000
DPW H10 C10 H10A 107.900 3.000
DPW H10 C10 C11 109.470 3.000
DPW H10A C10 C11 109.470 3.000
DPW C10 C11 H11 109.470 3.000
DPW C10 C11 H11A 109.470 3.000
DPW C10 C11 C12 111.000 3.000
DPW H11 C11 H11A 107.900 3.000
DPW H11 C11 C12 109.470 3.000
DPW H11A C11 C12 109.470 3.000
DPW C11 C12 H12 109.470 3.000
DPW C11 C12 H12A 109.470 3.000
DPW C11 C12 C13 111.000 3.000
DPW H12 C12 H12A 107.900 3.000
DPW H12 C12 C13 109.470 3.000
DPW H12A C12 C13 109.470 3.000
DPW C12 C13 H13 109.470 3.000
DPW C12 C13 H13A 109.470 3.000
DPW C12 C13 C14 111.000 3.000
DPW H13 C13 H13A 107.900 3.000
DPW H13 C13 C14 109.470 3.000
DPW H13A C13 C14 109.470 3.000
DPW C13 C14 H14 109.470 3.000
DPW C13 C14 H14A 109.470 3.000
DPW C13 C14 C15 111.000 3.000
DPW H14 C14 H14A 107.900 3.000
DPW H14 C14 C15 109.470 3.000
DPW H14A C14 C15 109.470 3.000
DPW C14 C15 H15B 109.470 3.000
DPW C14 C15 H15A 109.470 3.000
DPW C14 C15 H15 109.470 3.000
DPW H15B C15 H15A 109.470 3.000
DPW H15B C15 H15 109.470 3.000
DPW H15A C15 H15 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
DPW var_1 O4 P O1 C5 64.960 20.000 1
DPW var_2 P O1 C5 C4 -179.987 20.000 1
DPW var_3 O1 C5 C4 N 67.665 20.000 3
DPW var_4 C5 C4 N C1 55.223 20.000 1
DPW var_5 C4 N C3 H3 -59.975 20.000 1
DPW var_6 C4 N C2 H2 -169.962 20.000 1
DPW var_7 C4 N C1 H1 -60.019 20.000 1
DPW var_8 O4 P O2 C6 -64.956 20.000 1
DPW var_9 P O2 C6 C7 -179.986 20.000 1
DPW var_10 O2 C6 C7 C8 179.996 20.000 3
DPW var_11 C6 C7 C8 C9 179.998 20.000 3
DPW var_12 C7 C8 C9 C10 179.988 20.000 3
DPW var_13 C8 C9 C10 C11 179.951 20.000 3
DPW var_14 C9 C10 C11 C12 -179.998 20.000 3
DPW var_15 C10 C11 C12 C13 -179.960 20.000 3
DPW var_16 C11 C12 C13 C14 180.000 20.000 3
DPW var_17 C12 C13 C14 C15 180.000 20.000 3
DPW var_18 C13 C14 C15 H15 -60.006 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
DPW chir_01 N C1 C2 C3 negativ
# ------------------------------------------------------
|
