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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
256 256 'PHENYL(SULFO)ACETIC ACID ' non-polymer 21 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_256
#
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
256 O15 O OS 0.000 0.000 0.000 0.000
256 S10 S ST 0.000 -0.656 -1.124 0.569
256 O14 O OS 0.000 0.038 -2.321 0.891
256 O12 O OH1 0.000 -1.087 -0.608 1.935
256 H12 H H 0.000 -0.411 -0.359 2.556
256 C7 C CH1 0.000 -2.234 -1.467 -0.258
256 H7 H H 0.000 -2.041 -1.852 -1.270
256 C8 C C 0.000 -3.002 -2.495 0.532
256 O13 O OC -0.500 -3.793 -2.131 1.430
256 O9 O OC -0.500 -2.849 -3.713 0.289
256 C4 C CR6 0.000 -3.039 -0.197 -0.349
256 C3 C CR16 0.000 -3.413 0.297 -1.585
256 H3 H H 0.000 -3.126 -0.228 -2.487
256 C2 C CR16 0.000 -4.152 1.461 -1.669
256 H2 H H 0.000 -4.445 1.849 -2.637
256 C5 C CR16 0.000 -3.411 0.470 0.804
256 H5 H H 0.000 -3.126 0.078 1.772
256 C6 C CR16 0.000 -4.147 1.637 0.720
256 H6 H H 0.000 -4.431 2.164 1.622
256 C1 C CR16 0.000 -4.520 2.132 -0.516
256 H1 H H 0.000 -5.099 3.045 -0.582
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
256 O15 n/a S10 START
256 S10 O15 C7 .
256 O14 S10 . .
256 O12 S10 H12 .
256 H12 O12 . .
256 C7 S10 C4 .
256 H7 C7 . .
256 C8 C7 O9 .
256 O13 C8 . .
256 O9 C8 . .
256 C4 C7 C5 .
256 C3 C4 C2 .
256 H3 C3 . .
256 C2 C3 H2 .
256 H2 C2 . .
256 C5 C4 C6 .
256 H5 C5 . .
256 C6 C5 C1 .
256 H6 C6 . .
256 C1 C6 H1 .
256 H1 C1 . END
256 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
256 C1 C2 double 1.390 0.020
256 C1 C6 single 1.390 0.020
256 H1 C1 single 1.083 0.020
256 C2 C3 single 1.390 0.020
256 H2 C2 single 1.083 0.020
256 C3 C4 double 1.390 0.020
256 H3 C3 single 1.083 0.020
256 C5 C4 single 1.390 0.020
256 C4 C7 single 1.480 0.020
256 C6 C5 double 1.390 0.020
256 H5 C5 single 1.083 0.020
256 H6 C6 single 1.083 0.020
256 C8 C7 single 1.500 0.020
256 C7 S10 single 1.665 0.020
256 H7 C7 single 1.099 0.020
256 O9 C8 deloc 1.250 0.020
256 O13 C8 deloc 1.250 0.020
256 O12 S10 single 1.635 0.020
256 O14 S10 double 1.436 0.020
256 S10 O15 double 1.436 0.020
256 H12 O12 single 0.967 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
256 O15 S10 O14 109.500 3.000
256 O15 S10 O12 109.500 3.000
256 O15 S10 C7 109.500 3.000
256 O14 S10 O12 109.500 3.000
256 O14 S10 C7 109.500 3.000
256 O12 S10 C7 109.500 3.000
256 S10 O12 H12 120.000 3.000
256 S10 C7 H7 109.500 3.000
256 S10 C7 C8 109.500 3.000
256 S10 C7 C4 109.500 3.000
256 H7 C7 C8 108.810 3.000
256 H7 C7 C4 109.470 3.000
256 C8 C7 C4 109.500 3.000
256 C7 C8 O13 118.500 3.000
256 C7 C8 O9 118.500 3.000
256 O13 C8 O9 123.000 3.000
256 C7 C4 C3 120.000 3.000
256 C7 C4 C5 120.000 3.000
256 C3 C4 C5 120.000 3.000
256 C4 C3 H3 120.000 3.000
256 C4 C3 C2 120.000 3.000
256 H3 C3 C2 120.000 3.000
256 C3 C2 H2 120.000 3.000
256 C3 C2 C1 120.000 3.000
256 H2 C2 C1 120.000 3.000
256 C4 C5 H5 120.000 3.000
256 C4 C5 C6 120.000 3.000
256 H5 C5 C6 120.000 3.000
256 C5 C6 H6 120.000 3.000
256 C5 C6 C1 120.000 3.000
256 H6 C6 C1 120.000 3.000
256 C6 C1 H1 120.000 3.000
256 C6 C1 C2 120.000 3.000
256 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
256 var_1 O15 S10 O12 H12 -63.831 20.000 1
256 var_2 O15 S10 C7 C4 -49.708 20.000 1
256 var_3 S10 C7 C8 O9 -90.024 20.000 3
256 var_4 S10 C7 C4 C5 -60.318 20.000 1
256 CONST_1 C7 C4 C3 C2 180.000 0.000 0
256 CONST_2 C4 C3 C2 C1 0.000 0.000 0
256 CONST_3 C7 C4 C5 C6 180.000 0.000 0
256 CONST_4 C4 C5 C6 C1 0.000 0.000 0
256 CONST_5 C5 C6 C1 C2 0.000 0.000 0
256 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
256 chir_01 C7 C4 C8 S10 positiv
256 chir_02 S10 C7 O12 O14 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
256 plan-1 C1 0.020
256 plan-1 C2 0.020
256 plan-1 C6 0.020
256 plan-1 H1 0.020
256 plan-1 C3 0.020
256 plan-1 C4 0.020
256 plan-1 C5 0.020
256 plan-1 H2 0.020
256 plan-1 H3 0.020
256 plan-1 C7 0.020
256 plan-1 H5 0.020
256 plan-1 H6 0.020
256 plan-2 C8 0.020
256 plan-2 C7 0.020
256 plan-2 O9 0.020
256 plan-2 O13 0.020
# ------------------------------------------------------
|
