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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
MSH MSH '3-METHANESULFONYL-HEXANE ' non-polymer 26 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MSH
#
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
MSH O3 O OS 0.000 0.000 0.000 0.000
MSH S1 S ST 0.000 -1.087 0.249 0.881
MSH O2 O OS 0.000 -1.049 -0.264 2.204
MSH C4 C CH3 0.000 -1.394 2.034 0.950
MSH HC43 H H 0.000 -1.533 2.440 -0.031
MSH HC42 H H 0.000 -2.271 2.253 1.522
MSH HC41 H H 0.000 -0.572 2.549 1.403
MSH C7 C CH1 0.000 -2.626 -0.286 0.085
MSH HC71 H H 0.000 -2.617 -1.379 -0.032
MSH C6 C CH2 0.000 -2.744 0.373 -1.291
MSH HC61 H H 0.000 -2.624 1.453 -1.187
MSH HC62 H H 0.000 -3.727 0.156 -1.714
MSH C5 C CH3 0.000 -1.657 -0.177 -2.215
MSH HC53 H H 0.000 -0.707 0.165 -1.891
MSH HC52 H H 0.000 -1.673 -1.237 -2.194
MSH HC51 H H 0.000 -1.829 0.157 -3.206
MSH C8 C CH2 0.000 -3.817 0.124 0.951
MSH HC81 H H 0.000 -4.745 -0.089 0.416
MSH HC82 H H 0.000 -3.759 1.193 1.165
MSH C9 C CH2 0.000 -3.789 -0.662 2.262
MSH HC91 H H 0.000 -2.916 -0.364 2.846
MSH HC92 H H 0.000 -3.732 -1.731 2.043
MSH C10 C CH3 0.000 -5.062 -0.371 3.060
MSH H103 H H 0.000 -5.120 0.666 3.274
MSH H102 H H 0.000 -5.911 -0.659 2.495
MSH H101 H H 0.000 -5.045 -0.916 3.970
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
MSH O3 n/a S1 START
MSH S1 O3 C7 .
MSH O2 S1 . .
MSH C4 S1 HC41 .
MSH HC43 C4 . .
MSH HC42 C4 . .
MSH HC41 C4 . .
MSH C7 S1 C8 .
MSH HC71 C7 . .
MSH C6 C7 C5 .
MSH HC61 C6 . .
MSH HC62 C6 . .
MSH C5 C6 HC51 .
MSH HC53 C5 . .
MSH HC52 C5 . .
MSH HC51 C5 . .
MSH C8 C7 C9 .
MSH HC81 C8 . .
MSH HC82 C8 . .
MSH C9 C8 C10 .
MSH HC91 C9 . .
MSH HC92 C9 . .
MSH C10 C9 H101 .
MSH H103 C10 . .
MSH H102 C10 . .
MSH H101 C10 . 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
MSH O2 S1 double 1.436 0.020
MSH S1 O3 double 1.436 0.020
MSH C4 S1 single 1.662 0.020
MSH C7 S1 single 1.665 0.020
MSH HC41 C4 single 1.059 0.020
MSH HC42 C4 single 1.059 0.020
MSH HC43 C4 single 1.059 0.020
MSH C5 C6 single 1.513 0.020
MSH HC51 C5 single 1.059 0.020
MSH HC52 C5 single 1.059 0.020
MSH HC53 C5 single 1.059 0.020
MSH C6 C7 single 1.524 0.020
MSH HC61 C6 single 1.092 0.020
MSH HC62 C6 single 1.092 0.020
MSH C8 C7 single 1.524 0.020
MSH HC71 C7 single 1.099 0.020
MSH C9 C8 single 1.524 0.020
MSH HC81 C8 single 1.092 0.020
MSH HC82 C8 single 1.092 0.020
MSH C10 C9 single 1.513 0.020
MSH HC91 C9 single 1.092 0.020
MSH HC92 C9 single 1.092 0.020
MSH H101 C10 single 1.059 0.020
MSH H102 C10 single 1.059 0.020
MSH H103 C10 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
MSH O3 S1 O2 109.500 3.000
MSH O3 S1 C4 109.500 3.000
MSH O3 S1 C7 109.500 3.000
MSH O2 S1 C4 109.500 3.000
MSH O2 S1 C7 109.500 3.000
MSH C4 S1 C7 109.500 3.000
MSH S1 C4 HC43 109.500 3.000
MSH S1 C4 HC42 109.500 3.000
MSH S1 C4 HC41 109.500 3.000
MSH HC43 C4 HC42 109.470 3.000
MSH HC43 C4 HC41 109.470 3.000
MSH HC42 C4 HC41 109.470 3.000
MSH S1 C7 HC71 109.500 3.000
MSH S1 C7 C6 109.500 3.000
MSH S1 C7 C8 109.500 3.000
MSH HC71 C7 C6 108.340 3.000
MSH HC71 C7 C8 108.340 3.000
MSH C6 C7 C8 109.470 3.000
MSH C7 C6 HC61 109.470 3.000
MSH C7 C6 HC62 109.470 3.000
MSH C7 C6 C5 111.000 3.000
MSH HC61 C6 HC62 107.900 3.000
MSH HC61 C6 C5 109.470 3.000
MSH HC62 C6 C5 109.470 3.000
MSH C6 C5 HC53 109.470 3.000
MSH C6 C5 HC52 109.470 3.000
MSH C6 C5 HC51 109.470 3.000
MSH HC53 C5 HC52 109.470 3.000
MSH HC53 C5 HC51 109.470 3.000
MSH HC52 C5 HC51 109.470 3.000
MSH C7 C8 HC81 109.470 3.000
MSH C7 C8 HC82 109.470 3.000
MSH C7 C8 C9 111.000 3.000
MSH HC81 C8 HC82 107.900 3.000
MSH HC81 C8 C9 109.470 3.000
MSH HC82 C8 C9 109.470 3.000
MSH C8 C9 HC91 109.470 3.000
MSH C8 C9 HC92 109.470 3.000
MSH C8 C9 C10 111.000 3.000
MSH HC91 C9 HC92 107.900 3.000
MSH HC91 C9 C10 109.470 3.000
MSH HC92 C9 C10 109.470 3.000
MSH C9 C10 H103 109.470 3.000
MSH C9 C10 H102 109.470 3.000
MSH C9 C10 H101 109.470 3.000
MSH H103 C10 H102 109.470 3.000
MSH H103 C10 H101 109.470 3.000
MSH H102 C10 H101 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
MSH var_1 O3 S1 C4 HC41 -66.058 20.000 1
MSH var_2 O3 S1 C7 C8 -173.466 20.000 1
MSH var_3 S1 C7 C6 C5 67.269 20.000 3
MSH var_4 C7 C6 C5 HC51 170.963 20.000 3
MSH var_5 S1 C7 C8 C9 -66.724 20.000 3
MSH var_6 C7 C8 C9 C10 -173.651 20.000 3
MSH var_7 C8 C9 C10 H101 179.964 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
MSH chir_01 S1 O2 O3 C4 positiv
MSH chir_02 C7 S1 C6 C8 positiv
# ------------------------------------------------------
|
