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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
DPE DPE 'N-UNDECANYLPHOSPHONATE METHYL ESTER ' non-polymer 42 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPE
#
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
DPE O1P O O 0.000 0.000 0.000 0.000
DPE P P P 0.000 -0.038 0.819 -1.264
DPE HP1 H H 0.000 -1.020 1.793 -1.221
DPE O2P O O2 0.000 1.429 1.446 -1.581
DPE CM C CH3 0.000 1.646 2.088 -2.825
DPE HM3 H H 0.000 2.199 2.977 -2.669
DPE HM2 H H 0.000 2.188 1.441 -3.464
DPE HM1 H H 0.000 0.714 2.323 -3.266
DPE C1 C CH2 0.000 -0.250 -0.296 -2.674
DPE H11 H H 0.000 0.440 -1.134 -2.553
DPE H12 H H 0.000 0.002 0.253 -3.584
DPE C2 C CH2 0.000 -1.677 -0.821 -2.774
DPE H21 H H 0.000 -1.880 -1.385 -1.862
DPE H22 H H 0.000 -1.715 -1.495 -3.633
DPE C3 C CH2 0.000 -2.727 0.278 -2.940
DPE H31 H H 0.000 -2.449 0.868 -3.816
DPE H32 H H 0.000 -2.683 0.909 -2.049
DPE C4 C CH2 0.000 -4.148 -0.261 -3.116
DPE H41 H H 0.000 -4.424 -0.813 -2.215
DPE H42 H H 0.000 -4.158 -0.938 -3.973
DPE C5 C CH2 0.000 -5.147 0.874 -3.347
DPE H51 H H 0.000 -4.862 1.407 -4.257
DPE H52 H H 0.000 -5.099 1.558 -2.497
DPE C6 C CH2 0.000 -6.574 0.339 -3.493
DPE H61 H H 0.000 -6.830 -0.219 -2.590
DPE H62 H H 0.000 -6.608 -0.331 -4.355
DPE C7 C CH2 0.000 -7.574 1.480 -3.691
DPE H71 H H 0.000 -7.265 2.036 -4.579
DPE H72 H H 0.000 -7.509 2.128 -2.815
DPE C8 C CH2 0.000 -9.018 0.999 -3.865
DPE H81 H H 0.000 -9.303 0.478 -2.948
DPE H82 H H 0.000 -9.030 0.296 -4.701
DPE C9 C CH2 0.000 -10.009 2.133 -4.137
DPE H91 H H 0.000 -9.709 2.643 -5.055
DPE H92 H H 0.000 -9.970 2.836 -3.303
DPE C10 C CH2 0.000 -11.434 1.599 -4.290
DPE H101 H H 0.000 -11.701 1.064 -3.377
DPE H102 H H 0.000 -11.454 0.908 -5.135
DPE C11 C CH3 0.000 -12.428 2.725 -4.529
DPE H113 H H 0.000 -12.165 3.248 -5.412
DPE H112 H H 0.000 -13.401 2.321 -4.636
DPE H111 H H 0.000 -12.412 3.392 -3.707
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
DPE O1P n/a P START
DPE P O1P C1 .
DPE HP1 P . .
DPE O2P P CM .
DPE CM O2P HM1 .
DPE HM3 CM . .
DPE HM2 CM . .
DPE HM1 CM . .
DPE C1 P C2 .
DPE H11 C1 . .
DPE H12 C1 . .
DPE C2 C1 C3 .
DPE H21 C2 . .
DPE H22 C2 . .
DPE C3 C2 C4 .
DPE H31 C3 . .
DPE H32 C3 . .
DPE C4 C3 C5 .
DPE H41 C4 . .
DPE H42 C4 . .
DPE C5 C4 C6 .
DPE H51 C5 . .
DPE H52 C5 . .
DPE C6 C5 C7 .
DPE H61 C6 . .
DPE H62 C6 . .
DPE C7 C6 C8 .
DPE H71 C7 . .
DPE H72 C7 . .
DPE C8 C7 C9 .
DPE H81 C8 . .
DPE H82 C8 . .
DPE C9 C8 C10 .
DPE H91 C9 . .
DPE H92 C9 . .
DPE C10 C9 C11 .
DPE H101 C10 . .
DPE H102 C10 . .
DPE C11 C10 H111 .
DPE H113 C11 . .
DPE H112 C11 . .
DPE H111 C11 . 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
DPE C2 C1 single 1.524 0.020
DPE C1 P single 1.812 0.020
DPE H11 C1 single 1.092 0.020
DPE H12 C1 single 1.092 0.020
DPE C3 C2 single 1.524 0.020
DPE H21 C2 single 1.092 0.020
DPE H22 C2 single 1.092 0.020
DPE C4 C3 single 1.524 0.020
DPE H31 C3 single 1.092 0.020
DPE H32 C3 single 1.092 0.020
DPE C5 C4 single 1.524 0.020
DPE H41 C4 single 1.092 0.020
DPE H42 C4 single 1.092 0.020
DPE C6 C5 single 1.524 0.020
DPE H51 C5 single 1.092 0.020
DPE H52 C5 single 1.092 0.020
DPE C7 C6 single 1.524 0.020
DPE H61 C6 single 1.092 0.020
DPE H62 C6 single 1.092 0.020
DPE C8 C7 single 1.524 0.020
DPE H71 C7 single 1.092 0.020
DPE H72 C7 single 1.092 0.020
DPE C9 C8 single 1.524 0.020
DPE H81 C8 single 1.092 0.020
DPE H82 C8 single 1.092 0.020
DPE C10 C9 single 1.524 0.020
DPE H91 C9 single 1.092 0.020
DPE H92 C9 single 1.092 0.020
DPE C11 C10 single 1.513 0.020
DPE H101 C10 single 1.092 0.020
DPE H102 C10 single 1.092 0.020
DPE H111 C11 single 1.059 0.020
DPE H112 C11 single 1.059 0.020
DPE H113 C11 single 1.059 0.020
DPE P O1P double 1.480 0.020
DPE O2P P single 1.610 0.020
DPE CM O2P single 1.426 0.020
DPE HM1 CM single 1.059 0.020
DPE HM2 CM single 1.059 0.020
DPE HM3 CM single 1.059 0.020
DPE HP1 P single 1.383 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
DPE O1P P HP1 109.500 3.000
DPE O1P P O2P 109.500 3.000
DPE O1P P C1 109.500 3.000
DPE HP1 P O2P 109.500 3.000
DPE HP1 P C1 109.500 3.000
DPE O2P P C1 109.500 3.000
DPE P O2P CM 120.000 3.000
DPE O2P CM HM3 109.470 3.000
DPE O2P CM HM2 109.470 3.000
DPE O2P CM HM1 109.470 3.000
DPE HM3 CM HM2 109.470 3.000
DPE HM3 CM HM1 109.470 3.000
DPE HM2 CM HM1 109.470 3.000
DPE P C1 H11 109.500 3.000
DPE P C1 H12 109.500 3.000
DPE P C1 C2 109.500 3.000
DPE H11 C1 H12 107.900 3.000
DPE H11 C1 C2 109.470 3.000
DPE H12 C1 C2 109.470 3.000
DPE C1 C2 H21 109.470 3.000
DPE C1 C2 H22 109.470 3.000
DPE C1 C2 C3 111.000 3.000
DPE H21 C2 H22 107.900 3.000
DPE H21 C2 C3 109.470 3.000
DPE H22 C2 C3 109.470 3.000
DPE C2 C3 H31 109.470 3.000
DPE C2 C3 H32 109.470 3.000
DPE C2 C3 C4 111.000 3.000
DPE H31 C3 H32 107.900 3.000
DPE H31 C3 C4 109.470 3.000
DPE H32 C3 C4 109.470 3.000
DPE C3 C4 H41 109.470 3.000
DPE C3 C4 H42 109.470 3.000
DPE C3 C4 C5 111.000 3.000
DPE H41 C4 H42 107.900 3.000
DPE H41 C4 C5 109.470 3.000
DPE H42 C4 C5 109.470 3.000
DPE C4 C5 H51 109.470 3.000
DPE C4 C5 H52 109.470 3.000
DPE C4 C5 C6 111.000 3.000
DPE H51 C5 H52 107.900 3.000
DPE H51 C5 C6 109.470 3.000
DPE H52 C5 C6 109.470 3.000
DPE C5 C6 H61 109.470 3.000
DPE C5 C6 H62 109.470 3.000
DPE C5 C6 C7 111.000 3.000
DPE H61 C6 H62 107.900 3.000
DPE H61 C6 C7 109.470 3.000
DPE H62 C6 C7 109.470 3.000
DPE C6 C7 H71 109.470 3.000
DPE C6 C7 H72 109.470 3.000
DPE C6 C7 C8 111.000 3.000
DPE H71 C7 H72 107.900 3.000
DPE H71 C7 C8 109.470 3.000
DPE H72 C7 C8 109.470 3.000
DPE C7 C8 H81 109.470 3.000
DPE C7 C8 H82 109.470 3.000
DPE C7 C8 C9 111.000 3.000
DPE H81 C8 H82 107.900 3.000
DPE H81 C8 C9 109.470 3.000
DPE H82 C8 C9 109.470 3.000
DPE C8 C9 H91 109.470 3.000
DPE C8 C9 H92 109.470 3.000
DPE C8 C9 C10 111.000 3.000
DPE H91 C9 H92 107.900 3.000
DPE H91 C9 C10 109.470 3.000
DPE H92 C9 C10 109.470 3.000
DPE C9 C10 H101 109.470 3.000
DPE C9 C10 H102 109.470 3.000
DPE C9 C10 C11 111.000 3.000
DPE H101 C10 H102 107.900 3.000
DPE H101 C10 C11 109.470 3.000
DPE H102 C10 C11 109.470 3.000
DPE C10 C11 H113 109.470 3.000
DPE C10 C11 H112 109.470 3.000
DPE C10 C11 H111 109.470 3.000
DPE H113 C11 H112 109.470 3.000
DPE H113 C11 H111 109.470 3.000
DPE H112 C11 H111 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
DPE var_1 O1P P O2P CM 171.038 20.000 1
DPE var_2 P O2P CM HM1 17.203 20.000 1
DPE var_3 O1P P C1 C2 74.909 20.000 1
DPE var_4 P C1 C2 C3 59.713 20.000 3
DPE var_5 C1 C2 C3 C4 176.872 20.000 3
DPE var_6 C2 C3 C4 C5 -177.128 20.000 3
DPE var_7 C3 C4 C5 C6 -178.754 20.000 3
DPE var_8 C4 C5 C6 C7 178.640 20.000 3
DPE var_9 C5 C6 C7 C8 179.081 20.000 3
DPE var_10 C6 C7 C8 C9 -176.937 20.000 3
DPE var_11 C7 C8 C9 C10 -179.493 20.000 3
DPE var_12 C8 C9 C10 C11 178.703 20.000 3
DPE var_13 C9 C10 C11 H111 -60.346 20.000 3
# ------------------------------------------------------
|
