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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
MS2 MS2 '"2,2-DICHLORO-1-METHANESULFINYL-3-ME' non-polymer 37 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MS2
#
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
MS2 O9B O O 0.000 0.000 0.000 0.000
MS2 S9B S S3 0.000 -1.418 0.036 0.089
MS2 C12 C CH3 0.000 -1.982 1.760 0.057
MS2 H123 H H 0.000 -3.036 1.814 0.211
MS2 H122 H H 0.000 -1.502 2.327 0.822
MS2 H121 H H 0.000 -1.758 2.211 -0.884
MS2 C8 C CT 0.000 -1.930 -0.431 1.765
MS2 C17 C CH1 0.000 -1.631 -1.859 2.221
MS2 H17 H H 0.000 -2.367 -2.326 2.891
MS2 C9A C CT 0.000 -0.828 -0.690 2.794
MS2 CL16 CL CL 0.000 -1.155 -0.213 4.501
MS2 CL15 CL CL 0.000 0.881 -0.509 2.248
MS2 C C CH3 0.000 -0.924 -2.785 1.231
MS2 H3 H H 0.000 -1.517 -2.889 0.359
MS2 H2 H H 0.000 0.016 -2.373 0.971
MS2 H1 H H 0.000 -0.782 -3.736 1.675
MS2 C7 C C 0.000 -3.204 0.204 2.256
MS2 O1 O O 0.000 -3.164 1.062 3.112
MS2 N1 N NH1 0.000 -4.390 -0.179 1.743
MS2 H99 H H 0.000 -4.419 -0.823 0.966
MS2 C5 C CH1 0.000 -5.636 0.339 2.311
MS2 H5 H H 0.000 -5.463 1.346 2.716
MS2 C6 C CH3 0.000 -6.111 -0.585 3.432
MS2 H63 H H 0.000 -5.371 -0.632 4.189
MS2 H62 H H 0.000 -7.012 -0.210 3.843
MS2 H61 H H 0.000 -6.279 -1.556 3.044
MS2 C4 C CR6 0.000 -6.689 0.405 1.234
MS2 C3A C CR16 0.000 -7.679 1.368 1.295
MS2 H3A H H 0.000 -7.699 2.074 2.116
MS2 C2A C CR16 0.000 -8.645 1.428 0.308
MS2 H2A H H 0.000 -9.422 2.182 0.356
MS2 C3B C CR16 0.000 -6.660 -0.492 0.184
MS2 H3B H H 0.000 -5.878 -1.239 0.132
MS2 C2B C CR16 0.000 -7.629 -0.434 -0.800
MS2 H2B H H 0.000 -7.613 -1.144 -1.618
MS2 C1 C CR6 0.000 -8.620 0.528 -0.740
MS2 BR1 BR BR 0.000 -9.941 0.612 -2.091
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
MS2 O9B n/a S9B START
MS2 S9B O9B C8 .
MS2 C12 S9B H121 .
MS2 H123 C12 . .
MS2 H122 C12 . .
MS2 H121 C12 . .
MS2 C8 S9B C7 .
MS2 C17 C8 C .
MS2 H17 C17 . .
MS2 C9A C17 CL15 .
MS2 CL16 C9A . .
MS2 CL15 C9A . .
MS2 C C17 H1 .
MS2 H3 C . .
MS2 H2 C . .
MS2 H1 C . .
MS2 C7 C8 N1 .
MS2 O1 C7 . .
MS2 N1 C7 C5 .
MS2 H99 N1 . .
MS2 C5 N1 C4 .
MS2 H5 C5 . .
MS2 C6 C5 H61 .
MS2 H63 C6 . .
MS2 H62 C6 . .
MS2 H61 C6 . .
MS2 C4 C5 C3B .
MS2 C3A C4 C2A .
MS2 H3A C3A . .
MS2 C2A C3A H2A .
MS2 H2A C2A . .
MS2 C3B C4 C2B .
MS2 H3B C3B . .
MS2 C2B C3B C1 .
MS2 H2B C2B . .
MS2 C1 C2B BR1 .
MS2 BR1 C1 . END
MS2 C1 C2A . ADD
MS2 C8 C9A . 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
MS2 C C17 single 1.524 0.020
MS2 H1 C single 1.059 0.020
MS2 H2 C single 1.059 0.020
MS2 H3 C single 1.059 0.020
MS2 BR1 C1 single 1.890 0.020
MS2 C1 C2A double 1.390 0.020
MS2 C1 C2B single 1.390 0.020
MS2 C2A C3A single 1.390 0.020
MS2 H2A C2A single 1.083 0.020
MS2 C3A C4 double 1.390 0.020
MS2 H3A C3A single 1.083 0.020
MS2 C3B C4 single 1.390 0.020
MS2 C4 C5 single 1.480 0.020
MS2 C2B C3B double 1.390 0.020
MS2 H3B C3B single 1.083 0.020
MS2 H2B C2B single 1.083 0.020
MS2 C6 C5 single 1.524 0.020
MS2 C5 N1 single 1.450 0.020
MS2 H5 C5 single 1.099 0.020
MS2 H61 C6 single 1.059 0.020
MS2 H62 C6 single 1.059 0.020
MS2 H63 C6 single 1.059 0.020
MS2 N1 C7 single 1.330 0.020
MS2 H99 N1 single 1.010 0.020
MS2 O1 C7 double 1.220 0.020
MS2 C7 C8 single 1.507 0.020
MS2 C8 C9A single 1.524 0.020
MS2 C17 C8 single 1.524 0.020
MS2 C8 S9B single 1.707 0.020
MS2 CL15 C9A single 1.790 0.020
MS2 CL16 C9A single 1.790 0.020
MS2 C9A C17 single 1.524 0.020
MS2 H17 C17 single 1.099 0.020
MS2 S9B O9B double 1.480 0.020
MS2 C12 S9B single 1.707 0.020
MS2 H121 C12 single 1.059 0.020
MS2 H122 C12 single 1.059 0.020
MS2 H123 C12 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
MS2 O9B S9B C12 109.450 3.000
MS2 O9B S9B C8 109.455 3.000
MS2 C12 S9B C8 99.988 3.000
MS2 S9B C12 H123 109.500 3.000
MS2 S9B C12 H122 109.500 3.000
MS2 S9B C12 H121 109.500 3.000
MS2 H123 C12 H122 109.470 3.000
MS2 H123 C12 H121 109.470 3.000
MS2 H122 C12 H121 109.470 3.000
MS2 S9B C8 C17 109.500 3.000
MS2 S9B C8 C7 109.500 3.000
MS2 S9B C8 C9A 109.500 3.000
MS2 C17 C8 C7 109.470 3.000
MS2 C17 C8 C9A 60.000 3.000
MS2 C7 C8 C9A 111.000 3.000
MS2 C8 C17 H17 108.340 3.000
MS2 C8 C17 C9A 60.000 3.000
MS2 C8 C17 C 111.000 3.000
MS2 H17 C17 C9A 108.340 3.000
MS2 H17 C17 C 108.340 3.000
MS2 C9A C17 C 111.000 3.000
MS2 C17 C9A CL16 109.500 3.000
MS2 C17 C9A CL15 109.500 3.000
MS2 C17 C9A C8 60.000 3.000
MS2 CL16 C9A CL15 109.500 3.000
MS2 CL16 C9A C8 109.500 3.000
MS2 CL15 C9A C8 109.500 3.000
MS2 C17 C H3 109.470 3.000
MS2 C17 C H2 109.470 3.000
MS2 C17 C H1 109.470 3.000
MS2 H3 C H2 109.470 3.000
MS2 H3 C H1 109.470 3.000
MS2 H2 C H1 109.470 3.000
MS2 C8 C7 O1 120.500 3.000
MS2 C8 C7 N1 116.500 3.000
MS2 O1 C7 N1 123.000 3.000
MS2 C7 N1 H99 120.000 3.000
MS2 C7 N1 C5 121.500 3.000
MS2 H99 N1 C5 118.500 3.000
MS2 N1 C5 H5 108.550 3.000
MS2 N1 C5 C6 110.000 3.000
MS2 N1 C5 C4 109.470 3.000
MS2 H5 C5 C6 108.340 3.000
MS2 H5 C5 C4 109.470 3.000
MS2 C6 C5 C4 109.470 3.000
MS2 C5 C6 H63 109.470 3.000
MS2 C5 C6 H62 109.470 3.000
MS2 C5 C6 H61 109.470 3.000
MS2 H63 C6 H62 109.470 3.000
MS2 H63 C6 H61 109.470 3.000
MS2 H62 C6 H61 109.470 3.000
MS2 C5 C4 C3A 120.000 3.000
MS2 C5 C4 C3B 120.000 3.000
MS2 C3A C4 C3B 120.000 3.000
MS2 C4 C3A H3A 120.000 3.000
MS2 C4 C3A C2A 120.000 3.000
MS2 H3A C3A C2A 120.000 3.000
MS2 C3A C2A H2A 120.000 3.000
MS2 C3A C2A C1 120.000 3.000
MS2 H2A C2A C1 120.000 3.000
MS2 C4 C3B H3B 120.000 3.000
MS2 C4 C3B C2B 120.000 3.000
MS2 H3B C3B C2B 120.000 3.000
MS2 C3B C2B H2B 120.000 3.000
MS2 C3B C2B C1 120.000 3.000
MS2 H2B C2B C1 120.000 3.000
MS2 C2B C1 BR1 120.000 3.000
MS2 C2B C1 C2A 120.000 3.000
MS2 BR1 C1 C2A 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
MS2 var_1 O9B S9B C12 H121 65.111 20.000 1
MS2 var_2 O9B S9B C8 C7 149.341 20.000 1
MS2 var_3 S9B C8 C9A C17 -107.411 20.000 1
MS2 var_4 S9B C8 C17 C -0.009 20.000 1
MS2 var_5 C8 C17 C9A CL15 -107.531 20.000 1
MS2 var_6 C8 C17 C H1 -179.998 20.000 3
MS2 var_7 S9B C8 C7 N1 71.616 20.000 1
MS2 CONST_1 C8 C7 N1 C5 180.000 0.000 0
MS2 var_8 C7 N1 C5 C4 150.069 20.000 3
MS2 var_9 N1 C5 C6 H61 -60.024 20.000 3
MS2 var_10 N1 C5 C4 C3B 29.791 20.000 1
MS2 CONST_2 C5 C4 C3A C2A 180.000 0.000 0
MS2 CONST_3 C4 C3A C2A C1 0.000 0.000 0
MS2 CONST_4 C5 C4 C3B C2B 180.000 0.000 0
MS2 CONST_5 C4 C3B C2B C1 0.000 0.000 0
MS2 CONST_6 C3B C2B C1 BR1 180.000 0.000 0
MS2 CONST_7 C2B C1 C2A C3A 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
MS2 chir_01 C5 C4 C6 N1 negativ
MS2 chir_02 C8 C7 C9A C17 negativ
MS2 chir_03 C9A C8 CL15 CL16 negativ
MS2 chir_04 C17 C C8 C9A positiv
MS2 chir_05 S9B C8 O9B C12 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
MS2 plan-1 C1 0.020
MS2 plan-1 BR1 0.020
MS2 plan-1 C2A 0.020
MS2 plan-1 C2B 0.020
MS2 plan-1 C3A 0.020
MS2 plan-1 C4 0.020
MS2 plan-1 C3B 0.020
MS2 plan-1 H2A 0.020
MS2 plan-1 H3A 0.020
MS2 plan-1 C5 0.020
MS2 plan-1 H3B 0.020
MS2 plan-1 H2B 0.020
MS2 plan-2 N1 0.020
MS2 plan-2 C5 0.020
MS2 plan-2 C7 0.020
MS2 plan-2 H99 0.020
MS2 plan-3 C7 0.020
MS2 plan-3 N1 0.020
MS2 plan-3 O1 0.020
MS2 plan-3 C8 0.020
MS2 plan-3 H99 0.020
# ------------------------------------------------------
|
