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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
DME DME 'DECAMETHONIUM ION ' non-polymer 56 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DME
#
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
DME C18 C CH3 0.000 0.000 0.000 0.000
DME H181 H H 0.000 -0.743 -0.744 0.124
DME H182 H H 0.000 0.943 -0.462 -0.136
DME H183 H H 0.000 0.029 0.617 0.860
DME N12 N NT 1.000 -0.318 0.818 -1.178
DME C16 C CH3 0.000 -0.359 -0.038 -2.372
DME H163 H H 0.000 0.584 -0.500 -2.507
DME H162 H H 0.000 -1.102 -0.782 -2.248
DME H161 H H 0.000 -0.588 0.552 -3.221
DME C17 C CH3 0.000 0.713 1.850 -1.350
DME H173 H H 0.000 1.656 1.388 -1.484
DME H172 H H 0.000 0.484 2.440 -2.199
DME H171 H H 0.000 0.742 2.467 -0.490
DME C11 C CH2 0.000 -1.626 1.459 -0.991
DME H111 H H 0.000 -1.862 2.067 -1.866
DME H112 H H 0.000 -1.595 2.096 -0.104
DME C10 C CH2 0.000 -2.700 0.384 -0.811
DME H101 H H 0.000 -2.462 -0.224 0.065
DME H102 H H 0.000 -2.728 -0.253 -1.698
DME C9 C CH2 0.000 -4.063 1.051 -0.615
DME H91 H H 0.000 -4.299 1.660 -1.491
DME H92 H H 0.000 -4.032 1.688 0.271
DME C8 C CH2 0.000 -5.137 -0.024 -0.436
DME H81 H H 0.000 -4.899 -0.632 0.440
DME H82 H H 0.000 -5.166 -0.661 -1.322
DME C7 C CH2 0.000 -6.499 0.644 -0.240
DME H71 H H 0.000 -6.735 1.252 -1.116
DME H72 H H 0.000 -6.468 1.281 0.646
DME C6 C CH2 0.000 -7.573 -0.432 -0.060
DME H61 H H 0.000 -7.335 -1.040 0.815
DME H62 H H 0.000 -7.602 -1.068 -0.947
DME C5 C CH2 0.000 -8.935 0.236 0.135
DME H51 H H 0.000 -9.171 0.844 -0.741
DME H52 H H 0.000 -8.904 0.873 1.021
DME C4 C CH2 0.000 -10.009 -0.839 0.315
DME H41 H H 0.000 -9.771 -1.447 1.190
DME H42 H H 0.000 -10.037 -1.476 -0.572
DME C3 C CH2 0.000 -11.372 -0.172 0.510
DME H31 H H 0.000 -11.608 0.437 -0.366
DME H32 H H 0.000 -11.341 0.465 1.396
DME C2 C CH2 0.000 -12.446 -1.247 0.690
DME H21 H H 0.000 -12.208 -1.855 1.565
DME H22 H H 0.000 -12.475 -1.884 -0.197
DME N1 N NT 1.000 -13.754 -0.606 0.877
DME C15 C CH3 0.000 -14.785 -1.638 1.049
DME H153 H H 0.000 -14.556 -2.228 1.899
DME H152 H H 0.000 -15.728 -1.176 1.184
DME H151 H H 0.000 -14.814 -2.255 0.189
DME C14 C CH3 0.000 -13.713 0.250 2.071
DME H143 H H 0.000 -13.484 -0.340 2.920
DME H142 H H 0.000 -12.970 0.994 1.947
DME H141 H H 0.000 -14.656 0.712 2.206
DME C13 C CH3 0.000 -14.072 0.212 -0.301
DME H133 H H 0.000 -14.101 -0.405 -1.161
DME H132 H H 0.000 -15.016 0.673 -0.166
DME H131 H H 0.000 -13.329 0.957 -0.425
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
DME C18 n/a N12 START
DME H181 C18 . .
DME H182 C18 . .
DME H183 C18 . .
DME N12 C18 C11 .
DME C16 N12 H161 .
DME H163 C16 . .
DME H162 C16 . .
DME H161 C16 . .
DME C17 N12 H171 .
DME H173 C17 . .
DME H172 C17 . .
DME H171 C17 . .
DME C11 N12 C10 .
DME H111 C11 . .
DME H112 C11 . .
DME C10 C11 C9 .
DME H101 C10 . .
DME H102 C10 . .
DME C9 C10 C8 .
DME H91 C9 . .
DME H92 C9 . .
DME C8 C9 C7 .
DME H81 C8 . .
DME H82 C8 . .
DME C7 C8 C6 .
DME H71 C7 . .
DME H72 C7 . .
DME C6 C7 C5 .
DME H61 C6 . .
DME H62 C6 . .
DME C5 C6 C4 .
DME H51 C5 . .
DME H52 C5 . .
DME C4 C5 C3 .
DME H41 C4 . .
DME H42 C4 . .
DME C3 C4 C2 .
DME H31 C3 . .
DME H32 C3 . .
DME C2 C3 N1 .
DME H21 C2 . .
DME H22 C2 . .
DME N1 C2 C13 .
DME C15 N1 H151 .
DME H153 C15 . .
DME H152 C15 . .
DME H151 C15 . .
DME C14 N1 H141 .
DME H143 C14 . .
DME H142 C14 . .
DME H141 C14 . .
DME C13 N1 H131 .
DME H133 C13 . .
DME H132 C13 . .
DME 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
DME N1 C2 single 1.469 0.020
DME C13 N1 single 1.469 0.020
DME C14 N1 single 1.469 0.020
DME C15 N1 single 1.469 0.020
DME C2 C3 single 1.524 0.020
DME H21 C2 single 1.092 0.020
DME H22 C2 single 1.092 0.020
DME C3 C4 single 1.524 0.020
DME H31 C3 single 1.092 0.020
DME H32 C3 single 1.092 0.020
DME C4 C5 single 1.524 0.020
DME H41 C4 single 1.092 0.020
DME H42 C4 single 1.092 0.020
DME C5 C6 single 1.524 0.020
DME H51 C5 single 1.092 0.020
DME H52 C5 single 1.092 0.020
DME C6 C7 single 1.524 0.020
DME H61 C6 single 1.092 0.020
DME H62 C6 single 1.092 0.020
DME C7 C8 single 1.524 0.020
DME H71 C7 single 1.092 0.020
DME H72 C7 single 1.092 0.020
DME C8 C9 single 1.524 0.020
DME H81 C8 single 1.092 0.020
DME H82 C8 single 1.092 0.020
DME C9 C10 single 1.524 0.020
DME H91 C9 single 1.092 0.020
DME H92 C9 single 1.092 0.020
DME C10 C11 single 1.524 0.020
DME H101 C10 single 1.092 0.020
DME H102 C10 single 1.092 0.020
DME C11 N12 single 1.469 0.020
DME H111 C11 single 1.092 0.020
DME H112 C11 single 1.092 0.020
DME C16 N12 single 1.469 0.020
DME C17 N12 single 1.469 0.020
DME N12 C18 single 1.469 0.020
DME H131 C13 single 1.059 0.020
DME H132 C13 single 1.059 0.020
DME H133 C13 single 1.059 0.020
DME H141 C14 single 1.059 0.020
DME H142 C14 single 1.059 0.020
DME H143 C14 single 1.059 0.020
DME H151 C15 single 1.059 0.020
DME H152 C15 single 1.059 0.020
DME H153 C15 single 1.059 0.020
DME H161 C16 single 1.059 0.020
DME H162 C16 single 1.059 0.020
DME H163 C16 single 1.059 0.020
DME H171 C17 single 1.059 0.020
DME H172 C17 single 1.059 0.020
DME H173 C17 single 1.059 0.020
DME H181 C18 single 1.059 0.020
DME H182 C18 single 1.059 0.020
DME H183 C18 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
DME H181 C18 H182 109.470 3.000
DME H181 C18 H183 109.470 3.000
DME H182 C18 H183 109.470 3.000
DME H181 C18 N12 109.470 3.000
DME H182 C18 N12 109.470 3.000
DME H183 C18 N12 109.470 3.000
DME C18 N12 C16 109.470 3.000
DME C18 N12 C17 109.470 3.000
DME C18 N12 C11 109.470 3.000
DME C16 N12 C17 109.470 3.000
DME C16 N12 C11 109.470 3.000
DME C17 N12 C11 109.470 3.000
DME N12 C16 H163 109.470 3.000
DME N12 C16 H162 109.470 3.000
DME N12 C16 H161 109.470 3.000
DME H163 C16 H162 109.470 3.000
DME H163 C16 H161 109.470 3.000
DME H162 C16 H161 109.470 3.000
DME N12 C17 H173 109.470 3.000
DME N12 C17 H172 109.470 3.000
DME N12 C17 H171 109.470 3.000
DME H173 C17 H172 109.470 3.000
DME H173 C17 H171 109.470 3.000
DME H172 C17 H171 109.470 3.000
DME N12 C11 H111 109.470 3.000
DME N12 C11 H112 109.470 3.000
DME N12 C11 C10 109.470 3.000
DME H111 C11 H112 107.900 3.000
DME H111 C11 C10 109.470 3.000
DME H112 C11 C10 109.470 3.000
DME C11 C10 H101 109.470 3.000
DME C11 C10 H102 109.470 3.000
DME C11 C10 C9 111.000 3.000
DME H101 C10 H102 107.900 3.000
DME H101 C10 C9 109.470 3.000
DME H102 C10 C9 109.470 3.000
DME C10 C9 H91 109.470 3.000
DME C10 C9 H92 109.470 3.000
DME C10 C9 C8 111.000 3.000
DME H91 C9 H92 107.900 3.000
DME H91 C9 C8 109.470 3.000
DME H92 C9 C8 109.470 3.000
DME C9 C8 H81 109.470 3.000
DME C9 C8 H82 109.470 3.000
DME C9 C8 C7 111.000 3.000
DME H81 C8 H82 107.900 3.000
DME H81 C8 C7 109.470 3.000
DME H82 C8 C7 109.470 3.000
DME C8 C7 H71 109.470 3.000
DME C8 C7 H72 109.470 3.000
DME C8 C7 C6 111.000 3.000
DME H71 C7 H72 107.900 3.000
DME H71 C7 C6 109.470 3.000
DME H72 C7 C6 109.470 3.000
DME C7 C6 H61 109.470 3.000
DME C7 C6 H62 109.470 3.000
DME C7 C6 C5 111.000 3.000
DME H61 C6 H62 107.900 3.000
DME H61 C6 C5 109.470 3.000
DME H62 C6 C5 109.470 3.000
DME C6 C5 H51 109.470 3.000
DME C6 C5 H52 109.470 3.000
DME C6 C5 C4 111.000 3.000
DME H51 C5 H52 107.900 3.000
DME H51 C5 C4 109.470 3.000
DME H52 C5 C4 109.470 3.000
DME C5 C4 H41 109.470 3.000
DME C5 C4 H42 109.470 3.000
DME C5 C4 C3 111.000 3.000
DME H41 C4 H42 107.900 3.000
DME H41 C4 C3 109.470 3.000
DME H42 C4 C3 109.470 3.000
DME C4 C3 H31 109.470 3.000
DME C4 C3 H32 109.470 3.000
DME C4 C3 C2 111.000 3.000
DME H31 C3 H32 107.900 3.000
DME H31 C3 C2 109.470 3.000
DME H32 C3 C2 109.470 3.000
DME C3 C2 H21 109.470 3.000
DME C3 C2 H22 109.470 3.000
DME C3 C2 N1 109.470 3.000
DME H21 C2 H22 107.900 3.000
DME H21 C2 N1 109.470 3.000
DME H22 C2 N1 109.470 3.000
DME C2 N1 C15 109.470 3.000
DME C2 N1 C14 109.470 3.000
DME C2 N1 C13 109.470 3.000
DME C15 N1 C14 109.470 3.000
DME C15 N1 C13 109.470 3.000
DME C14 N1 C13 109.470 3.000
DME N1 C15 H153 109.470 3.000
DME N1 C15 H152 109.470 3.000
DME N1 C15 H151 109.470 3.000
DME H153 C15 H152 109.470 3.000
DME H153 C15 H151 109.470 3.000
DME H152 C15 H151 109.470 3.000
DME N1 C14 H143 109.470 3.000
DME N1 C14 H142 109.470 3.000
DME N1 C14 H141 109.470 3.000
DME H143 C14 H142 109.470 3.000
DME H143 C14 H141 109.470 3.000
DME H142 C14 H141 109.470 3.000
DME N1 C13 H133 109.470 3.000
DME N1 C13 H132 109.470 3.000
DME N1 C13 H131 109.470 3.000
DME H133 C13 H132 109.470 3.000
DME H133 C13 H131 109.470 3.000
DME 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
DME var_1 H183 C18 N12 C11 -59.999 20.000 1
DME var_2 C18 N12 C16 H161 -179.978 20.000 1
DME var_3 C18 N12 C17 H171 -60.035 20.000 1
DME var_4 C18 N12 C11 C10 -59.991 20.000 1
DME var_5 N12 C11 C10 C9 180.000 20.000 3
DME var_6 C11 C10 C9 C8 180.000 20.000 3
DME var_7 C10 C9 C8 C7 180.000 20.000 3
DME var_8 C9 C8 C7 C6 180.000 20.000 3
DME var_9 C8 C7 C6 C5 180.000 20.000 3
DME var_10 C7 C6 C5 C4 180.000 20.000 3
DME var_11 C6 C5 C4 C3 180.000 20.000 3
DME var_12 C5 C4 C3 C2 180.000 20.000 3
DME var_13 C4 C3 C2 N1 180.000 20.000 3
DME var_14 C3 C2 N1 C13 59.991 20.000 1
DME var_15 C2 N1 C15 H151 -59.966 20.000 1
DME var_16 C2 N1 C14 H141 -179.977 20.000 1
DME var_17 C2 N1 C13 H131 -60.058 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
DME chir_01 N1 C2 C13 C14 positiv
DME chir_02 N12 C11 C16 C17 negativ
# ------------------------------------------------------
|
