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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
MSB MSB '1-METHYLOXY-4-SULFONE-BENZENE ' non-polymer 19 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MSB
#
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
MSB OB2 O OS 0.000 0.000 0.000 0.000
MSB S S ST 0.000 0.019 -0.125 -1.446
MSB HS1 H H 0.000 0.327 0.987 -1.883
MSB OB1 O OS 0.000 0.872 -1.078 -2.127
MSB CG C CR6 0.000 -1.621 -0.418 -1.970
MSB CD2 C CR16 0.000 -1.861 -1.048 -3.191
MSB HD2 H H 0.000 -1.030 -1.356 -3.813
MSB CE2 C CR16 0.000 -3.170 -1.284 -3.610
MSB HE2 H H 0.000 -3.356 -1.774 -4.557
MSB CZ C CR6 0.000 -4.240 -0.887 -2.807
MSB OH O O2 0.000 -5.518 -1.117 -3.217
MSB CH C CH3 0.000 -6.564 -0.687 -2.347
MSB HH3 H H 0.000 -6.163 -0.059 -1.595
MSB HH2 H H 0.000 -7.289 -0.152 -2.904
MSB HH1 H H 0.000 -7.018 -1.532 -1.896
MSB CE1 C CR16 0.000 -4.001 -0.256 -1.587
MSB HE1 H H 0.000 -4.832 0.051 -0.965
MSB CD1 C CR16 0.000 -2.692 -0.021 -1.168
MSB HD1 H H 0.000 -2.506 0.469 -0.221
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
MSB OB2 n/a S START
MSB S OB2 CG .
MSB HS1 S . .
MSB OB1 S . .
MSB CG S CD2 .
MSB CD2 CG CE2 .
MSB HD2 CD2 . .
MSB CE2 CD2 CZ .
MSB HE2 CE2 . .
MSB CZ CE2 CE1 .
MSB OH CZ CH .
MSB CH OH HH1 .
MSB HH3 CH . .
MSB HH2 CH . .
MSB HH1 CH . .
MSB CE1 CZ CD1 .
MSB HE1 CE1 . .
MSB CD1 CE1 HD1 .
MSB HD1 CD1 . END
MSB CG CD1 . 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
MSB OB1 S double 1.436 0.020
MSB S OB2 double 1.436 0.020
MSB CG S single 1.595 0.020
MSB CG CD1 double 1.390 0.020
MSB CD2 CG single 1.390 0.020
MSB CD1 CE1 single 1.390 0.020
MSB HD1 CD1 single 1.083 0.020
MSB CE2 CD2 double 1.390 0.020
MSB HD2 CD2 single 1.083 0.020
MSB CE1 CZ double 1.390 0.020
MSB HE1 CE1 single 1.083 0.020
MSB CZ CE2 single 1.390 0.020
MSB HE2 CE2 single 1.083 0.020
MSB OH CZ single 1.370 0.020
MSB CH OH single 1.426 0.020
MSB HH1 CH single 1.059 0.020
MSB HH2 CH single 1.059 0.020
MSB HH3 CH single 1.059 0.020
MSB HS1 S single 1.234 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
MSB OB2 S HS1 109.500 3.000
MSB OB2 S OB1 109.500 3.000
MSB OB2 S CG 109.500 3.000
MSB HS1 S OB1 109.500 3.000
MSB HS1 S CG 109.500 3.000
MSB OB1 S CG 109.500 3.000
MSB S CG CD2 120.000 3.000
MSB S CG CD1 120.000 3.000
MSB CD2 CG CD1 120.000 3.000
MSB CG CD2 HD2 120.000 3.000
MSB CG CD2 CE2 120.000 3.000
MSB HD2 CD2 CE2 120.000 3.000
MSB CD2 CE2 HE2 120.000 3.000
MSB CD2 CE2 CZ 120.000 3.000
MSB HE2 CE2 CZ 120.000 3.000
MSB CE2 CZ OH 120.000 3.000
MSB CE2 CZ CE1 120.000 3.000
MSB OH CZ CE1 120.000 3.000
MSB CZ OH CH 120.000 3.000
MSB OH CH HH3 109.470 3.000
MSB OH CH HH2 109.470 3.000
MSB OH CH HH1 109.470 3.000
MSB HH3 CH HH2 109.470 3.000
MSB HH3 CH HH1 109.470 3.000
MSB HH2 CH HH1 109.470 3.000
MSB CZ CE1 HE1 120.000 3.000
MSB CZ CE1 CD1 120.000 3.000
MSB HE1 CE1 CD1 120.000 3.000
MSB CE1 CD1 HD1 120.000 3.000
MSB CE1 CD1 CG 120.000 3.000
MSB HD1 CD1 CG 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
MSB var_1 OB2 S CG CD2 -156.578 20.000 1
MSB CONST_1 S CG CD1 CE1 180.000 0.000 0
MSB CONST_2 S CG CD2 CE2 180.000 0.000 0
MSB CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
MSB CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
MSB var_2 CE2 CZ OH CH 179.922 20.000 1
MSB var_3 CZ OH CH HH1 -107.868 20.000 1
MSB CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
MSB CONST_6 CZ CE1 CD1 CG 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
MSB chir_01 S OB1 OB2 CG positiv
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
MSB plan-1 CG 0.020
MSB plan-1 S 0.020
MSB plan-1 CD1 0.020
MSB plan-1 CD2 0.020
MSB plan-1 CE1 0.020
MSB plan-1 CE2 0.020
MSB plan-1 CZ 0.020
MSB plan-1 HD1 0.020
MSB plan-1 HD2 0.020
MSB plan-1 HE1 0.020
MSB plan-1 HE2 0.020
MSB plan-1 OH 0.020
# ------------------------------------------------------
|
