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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
DMX DMX '3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1' non-polymer 36 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DMX
#
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
DMX O16 O OS 0.000 0.000 0.000 0.000
DMX S11 S ST 0.000 -1.328 -0.001 -0.593
DMX O14 O OS -1.000 -1.498 -1.193 -1.410
DMX O15 O OS 0.000 -1.498 1.185 -1.417
DMX C10 C CH2 0.000 -2.573 0.002 0.727
DMX H101 H H 0.000 -2.447 0.895 1.343
DMX H102 H H 0.000 -2.447 -0.888 1.347
DMX C17 C CH2 0.000 -3.972 0.001 0.107
DMX H171 H H 0.000 -4.096 -0.892 -0.509
DMX H172 H H 0.000 -4.096 0.891 -0.513
DMX C9 C CH2 0.000 -5.022 0.003 1.220
DMX H91 H H 0.000 -4.896 0.896 1.837
DMX H92 H H 0.000 -4.896 -0.887 1.841
DMX N8 N NT 1.000 -6.365 0.002 0.625
DMX C12 C CH3 0.000 -6.533 1.199 -0.209
DMX H123 H H 0.000 -6.412 2.065 0.388
DMX H122 H H 0.000 -5.806 1.197 -0.980
DMX H121 H H 0.000 -7.502 1.198 -0.637
DMX C13 C CH3 0.000 -6.533 -1.200 -0.202
DMX H133 H H 0.000 -6.413 -2.063 0.400
DMX H132 H H 0.000 -7.502 -1.201 -0.631
DMX H131 H H 0.000 -5.806 -1.203 -0.972
DMX C7 C CH2 0.000 -7.374 0.005 1.694
DMX H71 H H 0.000 -7.248 0.898 2.310
DMX H72 H H 0.000 -7.249 -0.884 2.315
DMX C4 C CR6 0.000 -8.752 0.004 1.084
DMX C3 C CR16 0.000 -9.387 1.200 0.806
DMX H3 H H 0.000 -8.895 2.139 1.030
DMX C2 C CR16 0.000 -10.649 1.199 0.243
DMX H2 H H 0.000 -11.143 2.136 0.018
DMX C5 C CR16 0.000 -9.385 -1.195 0.808
DMX H5 H H 0.000 -8.889 -2.132 1.030
DMX C6 C CR16 0.000 -10.648 -1.196 0.248
DMX H6 H H 0.000 -11.143 -2.135 0.031
DMX C1 C CR16 0.000 -11.280 0.000 -0.034
DMX H1 H H 0.000 -12.271 -0.001 -0.472
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
DMX O16 n/a S11 START
DMX S11 O16 C10 .
DMX O14 S11 . .
DMX O15 S11 . .
DMX C10 S11 C17 .
DMX H101 C10 . .
DMX H102 C10 . .
DMX C17 C10 C9 .
DMX H171 C17 . .
DMX H172 C17 . .
DMX C9 C17 N8 .
DMX H91 C9 . .
DMX H92 C9 . .
DMX N8 C9 C7 .
DMX C12 N8 H121 .
DMX H123 C12 . .
DMX H122 C12 . .
DMX H121 C12 . .
DMX C13 N8 H131 .
DMX H133 C13 . .
DMX H132 C13 . .
DMX H131 C13 . .
DMX C7 N8 C4 .
DMX H71 C7 . .
DMX H72 C7 . .
DMX C4 C7 C5 .
DMX C3 C4 C2 .
DMX H3 C3 . .
DMX C2 C3 H2 .
DMX H2 C2 . .
DMX C5 C4 C6 .
DMX H5 C5 . .
DMX C6 C5 C1 .
DMX H6 C6 . .
DMX C1 C6 H1 .
DMX H1 C1 . END
DMX C1 C2 . ADD
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
DMX C1 C2 single 1.390 0.020
DMX C1 C6 double 1.390 0.020
DMX H1 C1 single 1.083 0.020
DMX C2 C3 double 1.390 0.020
DMX H2 C2 single 1.083 0.020
DMX C3 C4 single 1.390 0.020
DMX H3 C3 single 1.083 0.020
DMX C5 C4 double 1.390 0.020
DMX C4 C7 single 1.511 0.020
DMX C6 C5 single 1.390 0.020
DMX H5 C5 single 1.083 0.020
DMX H6 C6 single 1.083 0.020
DMX C7 N8 single 1.469 0.020
DMX H71 C7 single 1.092 0.020
DMX H72 C7 single 1.092 0.020
DMX N8 C9 single 1.469 0.020
DMX C12 N8 single 1.469 0.020
DMX C13 N8 single 1.469 0.020
DMX C9 C17 single 1.524 0.020
DMX H91 C9 single 1.092 0.020
DMX H92 C9 single 1.092 0.020
DMX C10 S11 single 1.662 0.020
DMX C17 C10 single 1.524 0.020
DMX H101 C10 single 1.092 0.020
DMX H102 C10 single 1.092 0.020
DMX O14 S11 deloc 1.480 0.020
DMX O15 S11 deloc 1.480 0.020
DMX S11 O16 deloc 1.480 0.020
DMX H121 C12 single 1.059 0.020
DMX H122 C12 single 1.059 0.020
DMX H123 C12 single 1.059 0.020
DMX H131 C13 single 1.059 0.020
DMX H132 C13 single 1.059 0.020
DMX H133 C13 single 1.059 0.020
DMX H171 C17 single 1.092 0.020
DMX H172 C17 single 1.092 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
DMX O16 S11 O14 109.500 3.000
DMX O16 S11 O15 109.500 3.000
DMX O16 S11 C10 109.500 3.000
DMX O14 S11 O15 109.500 3.000
DMX O14 S11 C10 109.500 3.000
DMX O15 S11 C10 109.500 3.000
DMX S11 C10 H101 109.500 3.000
DMX S11 C10 H102 109.500 3.000
DMX S11 C10 C17 109.500 3.000
DMX H101 C10 H102 107.900 3.000
DMX H101 C10 C17 109.470 3.000
DMX H102 C10 C17 109.470 3.000
DMX C10 C17 H171 109.470 3.000
DMX C10 C17 H172 109.470 3.000
DMX C10 C17 C9 111.000 3.000
DMX H171 C17 H172 107.900 3.000
DMX H171 C17 C9 109.470 3.000
DMX H172 C17 C9 109.470 3.000
DMX C17 C9 H91 109.470 3.000
DMX C17 C9 H92 109.470 3.000
DMX C17 C9 N8 109.470 3.000
DMX H91 C9 H92 107.900 3.000
DMX H91 C9 N8 109.470 3.000
DMX H92 C9 N8 109.470 3.000
DMX C9 N8 C12 109.470 3.000
DMX C9 N8 C13 109.470 3.000
DMX C9 N8 C7 109.470 3.000
DMX C12 N8 C13 109.470 3.000
DMX C12 N8 C7 109.470 3.000
DMX C13 N8 C7 109.470 3.000
DMX N8 C12 H123 109.470 3.000
DMX N8 C12 H122 109.470 3.000
DMX N8 C12 H121 109.470 3.000
DMX H123 C12 H122 109.470 3.000
DMX H123 C12 H121 109.470 3.000
DMX H122 C12 H121 109.470 3.000
DMX N8 C13 H133 109.470 3.000
DMX N8 C13 H132 109.470 3.000
DMX N8 C13 H131 109.470 3.000
DMX H133 C13 H132 109.470 3.000
DMX H133 C13 H131 109.470 3.000
DMX H132 C13 H131 109.470 3.000
DMX N8 C7 H71 109.470 3.000
DMX N8 C7 H72 109.470 3.000
DMX N8 C7 C4 109.500 3.000
DMX H71 C7 H72 107.900 3.000
DMX H71 C7 C4 109.470 3.000
DMX H72 C7 C4 109.470 3.000
DMX C7 C4 C3 120.000 3.000
DMX C7 C4 C5 120.000 3.000
DMX C3 C4 C5 120.000 3.000
DMX C4 C3 H3 120.000 3.000
DMX C4 C3 C2 120.000 3.000
DMX H3 C3 C2 120.000 3.000
DMX C3 C2 H2 120.000 3.000
DMX C3 C2 C1 120.000 3.000
DMX H2 C2 C1 120.000 3.000
DMX C4 C5 H5 120.000 3.000
DMX C4 C5 C6 120.000 3.000
DMX H5 C5 C6 120.000 3.000
DMX C5 C6 H6 120.000 3.000
DMX C5 C6 C1 120.000 3.000
DMX H6 C6 C1 120.000 3.000
DMX C6 C1 H1 120.000 3.000
DMX C6 C1 C2 120.000 3.000
DMX H1 C1 C2 120.000 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
DMX var_1 O16 S11 C10 C17 179.996 20.000 1
DMX var_2 S11 C10 C17 C9 179.979 20.000 3
DMX var_3 C10 C17 C9 N8 -179.997 20.000 3
DMX var_4 C17 C9 N8 C7 -179.955 20.000 1
DMX var_5 C9 N8 C12 H121 -179.973 20.000 1
DMX var_6 C9 N8 C13 H131 -60.009 20.000 1
DMX var_7 C9 N8 C7 C4 179.998 20.000 1
DMX var_8 N8 C7 C4 C5 90.001 20.000 2
DMX CONST_1 C7 C4 C3 C2 180.000 0.000 0
DMX CONST_2 C4 C3 C2 C1 0.000 0.000 0
DMX CONST_3 C7 C4 C5 C6 180.000 0.000 0
DMX CONST_4 C4 C5 C6 C1 0.000 0.000 0
DMX CONST_5 C5 C6 C1 C2 0.000 0.000 0
DMX CONST_6 C6 C1 C2 C3 0.000 0.000 0
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
DMX chir_01 N8 C7 C9 C12 positiv
DMX chir_02 S11 C10 O14 O15 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
DMX plan-1 C1 0.020
DMX plan-1 C2 0.020
DMX plan-1 C6 0.020
DMX plan-1 H1 0.020
DMX plan-1 C3 0.020
DMX plan-1 C4 0.020
DMX plan-1 C5 0.020
DMX plan-1 H2 0.020
DMX plan-1 H3 0.020
DMX plan-1 C7 0.020
DMX plan-1 H5 0.020
DMX plan-1 H6 0.020
# ------------------------------------------------------
|
