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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
DED DED '2-DIMETHYLAMINO-ETHYL-DIPHOSPHATE ' non-polymer 24 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DED
#
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
DED O7 O OP -0.500 0.000 0.000 0.000
DED P8 P P 0.000 -1.413 -0.426 -0.150
DED O6 O OP -0.500 -2.190 0.661 -0.792
DED O5 O O2 0.000 -1.481 -1.747 -1.066
DED P4 P P 0.000 -0.847 -1.357 -2.494
DED O3 O OP -0.666 -1.649 -0.234 -3.113
DED O2 O OP -0.666 0.586 -0.910 -2.304
DED O1 O OP -0.666 -0.881 -2.563 -3.407
DED O9 O O2 0.000 -2.033 -0.744 1.299
DED C10 C CH2 0.000 -1.945 0.461 2.062
DED H101 H H 0.000 -2.511 1.249 1.561
DED H102 H H 0.000 -0.898 0.762 2.144
DED C11 C CH2 0.000 -2.521 0.226 3.459
DED H111 H H 0.000 -3.552 -0.122 3.372
DED H112 H H 0.000 -2.499 1.161 4.022
DED N12 N NT 0.000 -1.718 -0.786 4.156
DED C14 C CH3 0.000 -2.455 -1.146 5.374
DED H143 H H 0.000 -1.900 -1.860 5.926
DED H142 H H 0.000 -2.604 -0.280 5.966
DED H141 H H 0.000 -3.395 -1.558 5.110
DED C13 C CH3 0.000 -0.485 -0.120 4.591
DED H133 H H 0.000 0.031 0.254 3.745
DED H132 H H 0.000 -0.727 0.680 5.240
DED H131 H H 0.000 0.131 -0.815 5.101
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
DED O7 n/a P8 START
DED P8 O7 O9 .
DED O6 P8 . .
DED O5 P8 P4 .
DED P4 O5 O1 .
DED O3 P4 . .
DED O2 P4 . .
DED O1 P4 . .
DED O9 P8 C10 .
DED C10 O9 C11 .
DED H101 C10 . .
DED H102 C10 . .
DED C11 C10 N12 .
DED H111 C11 . .
DED H112 C11 . .
DED N12 C11 C13 .
DED C14 N12 H141 .
DED H143 C14 . .
DED H142 C14 . .
DED H141 C14 . .
DED C13 N12 H131 .
DED H133 C13 . .
DED H132 C13 . .
DED H131 C13 . 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
DED O1 P4 deloc 1.510 0.020
DED O2 P4 deloc 1.510 0.020
DED O3 P4 deloc 1.510 0.020
DED P4 O5 single 1.610 0.020
DED O5 P8 single 1.610 0.020
DED O6 P8 deloc 1.510 0.020
DED P8 O7 deloc 1.510 0.020
DED O9 P8 single 1.610 0.020
DED C10 O9 single 1.426 0.020
DED C11 C10 single 1.524 0.020
DED H101 C10 single 1.092 0.020
DED H102 C10 single 1.092 0.020
DED N12 C11 single 1.469 0.020
DED H111 C11 single 1.092 0.020
DED H112 C11 single 1.092 0.020
DED C13 N12 single 1.469 0.020
DED C14 N12 single 1.469 0.020
DED H131 C13 single 1.059 0.020
DED H132 C13 single 1.059 0.020
DED H133 C13 single 1.059 0.020
DED H141 C14 single 1.059 0.020
DED H142 C14 single 1.059 0.020
DED H143 C14 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
DED O7 P8 O5 108.200 3.000
DED O7 P8 O6 119.900 3.000
DED O7 P8 O9 108.200 3.000
DED O5 P8 O6 108.200 3.000
DED O5 P8 O9 102.600 3.000
DED O6 P8 O9 108.200 3.000
DED P8 O5 P4 120.500 3.000
DED O5 P4 O3 108.200 3.000
DED O5 P4 O2 108.200 3.000
DED O5 P4 O1 108.200 3.000
DED O3 P4 O2 119.900 3.000
DED O3 P4 O1 119.900 3.000
DED O2 P4 O1 119.900 3.000
DED P8 O9 C10 120.500 3.000
DED O9 C10 H101 109.470 3.000
DED O9 C10 H102 109.470 3.000
DED O9 C10 C11 109.470 3.000
DED H101 C10 H102 107.900 3.000
DED H101 C10 C11 109.470 3.000
DED H102 C10 C11 109.470 3.000
DED C10 C11 H111 109.470 3.000
DED C10 C11 H112 109.470 3.000
DED C10 C11 N12 109.470 3.000
DED H111 C11 H112 107.900 3.000
DED H111 C11 N12 109.470 3.000
DED H112 C11 N12 109.470 3.000
DED C11 N12 C14 109.470 3.000
DED C11 N12 C13 109.470 3.000
DED C14 N12 C13 109.470 3.000
DED N12 C14 H143 109.470 3.000
DED N12 C14 H142 109.470 3.000
DED N12 C14 H141 109.470 3.000
DED H143 C14 H142 109.470 3.000
DED H143 C14 H141 109.470 3.000
DED H142 C14 H141 109.470 3.000
DED N12 C13 H133 109.470 3.000
DED N12 C13 H132 109.470 3.000
DED N12 C13 H131 109.470 3.000
DED H133 C13 H132 109.470 3.000
DED H133 C13 H131 109.470 3.000
DED H132 C13 H131 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
DED var_1 O7 P8 O5 P4 -59.958 20.000 1
DED var_2 P8 O5 P4 O1 179.989 20.000 1
DED var_3 O7 P8 O9 C10 59.959 20.000 1
DED var_4 P8 O9 C10 C11 -179.997 20.000 1
DED var_5 O9 C10 C11 N12 62.819 20.000 3
DED var_6 C10 C11 N12 C13 76.455 20.000 1
DED var_7 C11 N12 C14 H141 61.442 20.000 1
DED var_8 C11 N12 C13 H131 -179.934 20.000 1
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
DED chir_01 N12 C11 C13 C14 negativ
# ------------------------------------------------------
|
