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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
NDS NDS 'ETHYL DIMETHYL AMMONIO PROPANE SULFO' non-polymer 29 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NDS
#
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
NDS O2 O OS 0.000 0.000 0.000 0.000
NDS S1 S ST 0.000 -1.362 -0.509 0.005
NDS O3 O OS -1.000 -1.582 -1.304 1.203
NDS O1 O OS 0.000 -1.583 -1.331 -1.175
NDS C4 C CH2 0.000 -2.523 0.885 -0.010
NDS H41 H H 0.000 -2.359 1.484 -0.908
NDS H42 H H 0.000 -2.359 1.504 0.874
NDS C3 C CH2 0.000 -3.958 0.354 -0.004
NDS H31 H H 0.000 -4.119 -0.246 0.894
NDS H32 H H 0.000 -4.119 -0.266 -0.889
NDS C2 C CH2 0.000 -4.938 1.530 -0.017
NDS H21 H H 0.000 -4.774 2.129 -0.915
NDS H22 H H 0.000 -4.773 2.149 0.867
NDS N1 N NT 1.000 -6.315 1.020 -0.011
NDS C1 C CH3 0.000 -6.534 0.187 -1.201
NDS H13 H H 0.000 -5.857 -0.627 -1.192
NDS H12 H H 0.000 -7.527 -0.180 -1.196
NDS H11 H H 0.000 -6.377 0.768 -2.072
NDS C7 C CH3 0.000 -6.534 0.214 1.197
NDS H73 H H 0.000 -5.856 -0.599 1.206
NDS H72 H H 0.000 -6.377 0.815 2.055
NDS H71 H H 0.000 -7.527 -0.154 1.201
NDS C5 C CH2 0.000 -7.255 2.148 -0.024
NDS H51 H H 0.000 -7.090 2.747 -0.922
NDS H52 H H 0.000 -7.090 2.768 0.860
NDS C6 C CH3 0.000 -8.690 1.618 -0.018
NDS H63 H H 0.000 -8.852 1.016 -0.875
NDS H62 H H 0.000 -8.852 1.036 0.854
NDS H61 H H 0.000 -9.371 2.431 -0.027
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
NDS O2 n/a S1 START
NDS S1 O2 C4 .
NDS O3 S1 . .
NDS O1 S1 . .
NDS C4 S1 C3 .
NDS H41 C4 . .
NDS H42 C4 . .
NDS C3 C4 C2 .
NDS H31 C3 . .
NDS H32 C3 . .
NDS C2 C3 N1 .
NDS H21 C2 . .
NDS H22 C2 . .
NDS N1 C2 C5 .
NDS C1 N1 H11 .
NDS H13 C1 . .
NDS H12 C1 . .
NDS H11 C1 . .
NDS C7 N1 H71 .
NDS H73 C7 . .
NDS H72 C7 . .
NDS H71 C7 . .
NDS C5 N1 C6 .
NDS H51 C5 . .
NDS H52 C5 . .
NDS C6 C5 H61 .
NDS H63 C6 . .
NDS H62 C6 . .
NDS H61 C6 . 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
NDS O3 S1 deloc 1.480 0.020
NDS O1 S1 deloc 1.480 0.020
NDS S1 O2 deloc 1.480 0.020
NDS C4 S1 single 1.662 0.020
NDS C3 C4 single 1.524 0.020
NDS H41 C4 single 1.092 0.020
NDS H42 C4 single 1.092 0.020
NDS C2 C3 single 1.524 0.020
NDS H31 C3 single 1.092 0.020
NDS H32 C3 single 1.092 0.020
NDS N1 C2 single 1.469 0.020
NDS H21 C2 single 1.092 0.020
NDS H22 C2 single 1.092 0.020
NDS C1 N1 single 1.469 0.020
NDS C7 N1 single 1.469 0.020
NDS C5 N1 single 1.469 0.020
NDS H11 C1 single 1.059 0.020
NDS H12 C1 single 1.059 0.020
NDS H13 C1 single 1.059 0.020
NDS H71 C7 single 1.059 0.020
NDS H72 C7 single 1.059 0.020
NDS H73 C7 single 1.059 0.020
NDS C6 C5 single 1.513 0.020
NDS H51 C5 single 1.092 0.020
NDS H52 C5 single 1.092 0.020
NDS H61 C6 single 1.059 0.020
NDS H62 C6 single 1.059 0.020
NDS H63 C6 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
NDS O2 S1 O3 109.500 3.000
NDS O2 S1 O1 109.500 3.000
NDS O2 S1 C4 109.500 3.000
NDS O3 S1 O1 109.500 3.000
NDS O3 S1 C4 109.500 3.000
NDS O1 S1 C4 109.500 3.000
NDS S1 C4 H41 109.500 3.000
NDS S1 C4 H42 109.500 3.000
NDS S1 C4 C3 109.500 3.000
NDS H41 C4 H42 107.900 3.000
NDS H41 C4 C3 109.470 3.000
NDS H42 C4 C3 109.470 3.000
NDS C4 C3 H31 109.470 3.000
NDS C4 C3 H32 109.470 3.000
NDS C4 C3 C2 111.000 3.000
NDS H31 C3 H32 107.900 3.000
NDS H31 C3 C2 109.470 3.000
NDS H32 C3 C2 109.470 3.000
NDS C3 C2 H21 109.470 3.000
NDS C3 C2 H22 109.470 3.000
NDS C3 C2 N1 109.470 3.000
NDS H21 C2 H22 107.900 3.000
NDS H21 C2 N1 109.470 3.000
NDS H22 C2 N1 109.470 3.000
NDS C2 N1 C1 109.470 3.000
NDS C2 N1 C7 109.470 3.000
NDS C2 N1 C5 109.470 3.000
NDS C1 N1 C7 109.470 3.000
NDS C1 N1 C5 109.470 3.000
NDS C7 N1 C5 109.470 3.000
NDS N1 C1 H13 109.470 3.000
NDS N1 C1 H12 109.470 3.000
NDS N1 C1 H11 109.470 3.000
NDS H13 C1 H12 109.470 3.000
NDS H13 C1 H11 109.470 3.000
NDS H12 C1 H11 109.470 3.000
NDS N1 C7 H73 109.470 3.000
NDS N1 C7 H72 109.470 3.000
NDS N1 C7 H71 109.470 3.000
NDS H73 C7 H72 109.470 3.000
NDS H73 C7 H71 109.470 3.000
NDS H72 C7 H71 109.470 3.000
NDS N1 C5 H51 109.470 3.000
NDS N1 C5 H52 109.470 3.000
NDS N1 C5 C6 109.500 3.000
NDS H51 C5 H52 107.900 3.000
NDS H51 C5 C6 109.470 3.000
NDS H52 C5 C6 109.470 3.000
NDS C5 C6 H63 109.470 3.000
NDS C5 C6 H62 109.470 3.000
NDS C5 C6 H61 109.470 3.000
NDS H63 C6 H62 109.470 3.000
NDS H63 C6 H61 109.470 3.000
NDS H62 C6 H61 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
NDS var_1 O2 S1 C4 C3 -179.977 20.000 1
NDS var_2 S1 C4 C3 C2 179.989 20.000 3
NDS var_3 C4 C3 C2 N1 -179.983 20.000 3
NDS var_4 C3 C2 N1 C5 -179.985 20.000 1
NDS var_5 C2 N1 C1 H11 -60.003 20.000 1
NDS var_6 C2 N1 C7 H71 -179.946 20.000 1
NDS var_7 C2 N1 C5 C6 179.983 20.000 1
NDS var_8 N1 C5 C6 H61 -179.982 20.000 3
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
NDS chir_01 S1 O3 O1 O2 positiv
NDS chir_02 N1 C2 C1 C7 negativ
# ------------------------------------------------------
|
