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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
DCX DCX 'DECYL(DIMETHYL)PHOSPHINE OXIDE ' non-polymer 41 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DCX
#
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
DCX O4 O O 0.000 0.000 0.000 0.000
DCX P1 P P 0.000 -0.390 -0.591 1.300
DCX C3 C CH3 0.000 0.812 -1.878 1.767
DCX H33 H H 0.000 0.535 -2.302 2.698
DCX H32 H H 0.000 0.828 -2.636 1.027
DCX H31 H H 0.000 1.778 -1.449 1.851
DCX C2 C CH3 0.000 -0.413 0.711 2.576
DCX H23 H H 0.000 -1.112 1.461 2.306
DCX H22 H H 0.000 -0.692 0.291 3.508
DCX H21 H H 0.000 0.550 1.144 2.660
DCX C4 C CH2 0.000 -2.049 -1.332 1.158
DCX H41 H H 0.000 -2.373 -1.688 2.138
DCX H42 H H 0.000 -2.014 -2.170 0.460
DCX C6 C CH2 0.000 -3.035 -0.279 0.645
DCX H61 H H 0.000 -2.709 0.077 -0.334
DCX H62 H H 0.000 -3.068 0.559 1.344
DCX C7 C CH2 0.000 -4.428 -0.902 0.525
DCX H71 H H 0.000 -4.752 -1.260 1.504
DCX H72 H H 0.000 -4.392 -1.740 -0.174
DCX C8 C CH2 0.000 -5.414 0.149 0.013
DCX H81 H H 0.000 -5.088 0.507 -0.966
DCX H82 H H 0.000 -5.448 0.987 0.712
DCX C9 C CH2 0.000 -6.806 -0.473 -0.107
DCX H91 H H 0.000 -7.130 -0.830 0.872
DCX H92 H H 0.000 -6.771 -1.312 -0.806
DCX C10 C CH2 0.000 -7.793 0.579 -0.621
DCX H101 H H 0.000 -7.467 0.936 -1.600
DCX H102 H H 0.000 -7.826 1.418 0.078
DCX C11 C CH2 0.000 -9.186 -0.043 -0.740
DCX H111 H H 0.000 -9.509 -0.400 0.240
DCX H112 H H 0.000 -9.151 -0.882 -1.438
DCX C12 C CH2 0.000 -10.171 1.009 -1.253
DCX H121 H H 0.000 -9.845 1.365 -2.232
DCX H122 H H 0.000 -10.204 1.847 -0.554
DCX C13 C CH2 0.000 -11.564 0.387 -1.371
DCX H131 H H 0.000 -11.887 0.030 -0.391
DCX H132 H H 0.000 -11.528 -0.453 -2.069
DCX C14 C CH3 0.000 -12.550 1.438 -1.885
DCX H143 H H 0.000 -12.587 2.254 -1.208
DCX H142 H H 0.000 -12.238 1.786 -2.836
DCX H141 H H 0.000 -13.517 1.010 -1.968
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
DCX O4 n/a P1 START
DCX P1 O4 C4 .
DCX C3 P1 H31 .
DCX H33 C3 . .
DCX H32 C3 . .
DCX H31 C3 . .
DCX C2 P1 H21 .
DCX H23 C2 . .
DCX H22 C2 . .
DCX H21 C2 . .
DCX C4 P1 C6 .
DCX H41 C4 . .
DCX H42 C4 . .
DCX C6 C4 C7 .
DCX H61 C6 . .
DCX H62 C6 . .
DCX C7 C6 C8 .
DCX H71 C7 . .
DCX H72 C7 . .
DCX C8 C7 C9 .
DCX H81 C8 . .
DCX H82 C8 . .
DCX C9 C8 C10 .
DCX H91 C9 . .
DCX H92 C9 . .
DCX C10 C9 C11 .
DCX H101 C10 . .
DCX H102 C10 . .
DCX C11 C10 C12 .
DCX H111 C11 . .
DCX H112 C11 . .
DCX C12 C11 C13 .
DCX H121 C12 . .
DCX H122 C12 . .
DCX C13 C12 C14 .
DCX H131 C13 . .
DCX H132 C13 . .
DCX C14 C13 H141 .
DCX H143 C14 . .
DCX H142 C14 . .
DCX H141 C14 . 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
DCX C3 P1 single 1.812 0.020
DCX H31 C3 single 1.059 0.020
DCX H32 C3 single 1.059 0.020
DCX H33 C3 single 1.059 0.020
DCX P1 O4 double 1.480 0.020
DCX C7 C6 single 1.524 0.020
DCX C6 C4 single 1.524 0.020
DCX H61 C6 single 1.092 0.020
DCX H62 C6 single 1.092 0.020
DCX C14 C13 single 1.513 0.020
DCX H141 C14 single 1.059 0.020
DCX H142 C14 single 1.059 0.020
DCX H143 C14 single 1.059 0.020
DCX C13 C12 single 1.524 0.020
DCX H131 C13 single 1.092 0.020
DCX H132 C13 single 1.092 0.020
DCX C12 C11 single 1.524 0.020
DCX H121 C12 single 1.092 0.020
DCX H122 C12 single 1.092 0.020
DCX C11 C10 single 1.524 0.020
DCX H111 C11 single 1.092 0.020
DCX H112 C11 single 1.092 0.020
DCX C10 C9 single 1.524 0.020
DCX H101 C10 single 1.092 0.020
DCX H102 C10 single 1.092 0.020
DCX C9 C8 single 1.524 0.020
DCX H91 C9 single 1.092 0.020
DCX H92 C9 single 1.092 0.020
DCX C8 C7 single 1.524 0.020
DCX H81 C8 single 1.092 0.020
DCX H82 C8 single 1.092 0.020
DCX H71 C7 single 1.092 0.020
DCX H72 C7 single 1.092 0.020
DCX C4 P1 single 1.812 0.020
DCX H41 C4 single 1.092 0.020
DCX H42 C4 single 1.092 0.020
DCX C2 P1 single 1.812 0.020
DCX H21 C2 single 1.059 0.020
DCX H22 C2 single 1.059 0.020
DCX H23 C2 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
DCX O4 P1 C3 109.500 3.000
DCX O4 P1 C2 109.500 3.000
DCX O4 P1 C4 109.500 3.000
DCX C3 P1 C2 109.500 3.000
DCX C3 P1 C4 109.500 3.000
DCX C2 P1 C4 109.500 3.000
DCX P1 C3 H33 109.500 3.000
DCX P1 C3 H32 109.500 3.000
DCX P1 C3 H31 109.500 3.000
DCX H33 C3 H32 109.470 3.000
DCX H33 C3 H31 109.470 3.000
DCX H32 C3 H31 109.470 3.000
DCX P1 C2 H23 109.500 3.000
DCX P1 C2 H22 109.500 3.000
DCX P1 C2 H21 109.500 3.000
DCX H23 C2 H22 109.470 3.000
DCX H23 C2 H21 109.470 3.000
DCX H22 C2 H21 109.470 3.000
DCX P1 C4 H41 109.500 3.000
DCX P1 C4 H42 109.500 3.000
DCX P1 C4 C6 109.500 3.000
DCX H41 C4 H42 107.900 3.000
DCX H41 C4 C6 109.470 3.000
DCX H42 C4 C6 109.470 3.000
DCX C4 C6 H61 109.470 3.000
DCX C4 C6 H62 109.470 3.000
DCX C4 C6 C7 111.000 3.000
DCX H61 C6 H62 107.900 3.000
DCX H61 C6 C7 109.470 3.000
DCX H62 C6 C7 109.470 3.000
DCX C6 C7 H71 109.470 3.000
DCX C6 C7 H72 109.470 3.000
DCX C6 C7 C8 111.000 3.000
DCX H71 C7 H72 107.900 3.000
DCX H71 C7 C8 109.470 3.000
DCX H72 C7 C8 109.470 3.000
DCX C7 C8 H81 109.470 3.000
DCX C7 C8 H82 109.470 3.000
DCX C7 C8 C9 111.000 3.000
DCX H81 C8 H82 107.900 3.000
DCX H81 C8 C9 109.470 3.000
DCX H82 C8 C9 109.470 3.000
DCX C8 C9 H91 109.470 3.000
DCX C8 C9 H92 109.470 3.000
DCX C8 C9 C10 111.000 3.000
DCX H91 C9 H92 107.900 3.000
DCX H91 C9 C10 109.470 3.000
DCX H92 C9 C10 109.470 3.000
DCX C9 C10 H101 109.470 3.000
DCX C9 C10 H102 109.470 3.000
DCX C9 C10 C11 111.000 3.000
DCX H101 C10 H102 107.900 3.000
DCX H101 C10 C11 109.470 3.000
DCX H102 C10 C11 109.470 3.000
DCX C10 C11 H111 109.470 3.000
DCX C10 C11 H112 109.470 3.000
DCX C10 C11 C12 111.000 3.000
DCX H111 C11 H112 107.900 3.000
DCX H111 C11 C12 109.470 3.000
DCX H112 C11 C12 109.470 3.000
DCX C11 C12 H121 109.470 3.000
DCX C11 C12 H122 109.470 3.000
DCX C11 C12 C13 111.000 3.000
DCX H121 C12 H122 107.900 3.000
DCX H121 C12 C13 109.470 3.000
DCX H122 C12 C13 109.470 3.000
DCX C12 C13 H131 109.470 3.000
DCX C12 C13 H132 109.470 3.000
DCX C12 C13 C14 111.000 3.000
DCX H131 C13 H132 107.900 3.000
DCX H131 C13 C14 109.470 3.000
DCX H132 C13 C14 109.470 3.000
DCX C13 C14 H143 109.470 3.000
DCX C13 C14 H142 109.470 3.000
DCX C13 C14 H141 109.470 3.000
DCX H143 C14 H142 109.470 3.000
DCX H143 C14 H141 109.470 3.000
DCX H142 C14 H141 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
DCX var_1 O4 P1 C3 H31 59.964 20.000 1
DCX var_2 O4 P1 C2 H21 -59.965 20.000 1
DCX var_3 O4 P1 C4 C6 -54.971 20.000 1
DCX var_4 P1 C4 C6 C7 179.958 20.000 3
DCX var_5 C4 C6 C7 C8 179.971 20.000 3
DCX var_6 C6 C7 C8 C9 -180.000 20.000 3
DCX var_7 C7 C8 C9 C10 -179.971 20.000 3
DCX var_8 C8 C9 C10 C11 -179.961 20.000 3
DCX var_9 C9 C10 C11 C12 180.000 20.000 3
DCX var_10 C10 C11 C12 C13 180.000 20.000 3
DCX var_11 C11 C12 C13 C14 -179.990 20.000 3
DCX var_12 C12 C13 C14 H141 179.993 20.000 3
# ------------------------------------------------------
|
