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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
SDA SDA '4-AMINO-3,5-DICHLOROBENZENESULFONAMI' non-polymer 19 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SDA
#
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
SDA CL9 CL CL 0.000 0.000 0.000 0.000
SDA C4 C CR6 0.000 -1.647 -0.552 0.019
SDA C5 C CR6 0.000 -1.924 -1.913 0.006
SDA N10 N NH2 0.000 -0.879 -2.841 -0.023
SDA H102 H H 0.000 -1.071 -3.841 -0.033
SDA H101 H H 0.000 0.091 -2.533 -0.034
SDA C6 C CR6 0.000 -3.243 -2.349 0.016
SDA CL8 CL CL 0.000 -3.597 -4.049 0.000
SDA C7 C CR16 0.000 -4.273 -1.429 0.051
SDA H7 H H 0.000 -5.301 -1.769 0.069
SDA C3 C CR16 0.000 -2.682 0.363 0.048
SDA H3 H H 0.000 -2.465 1.425 0.059
SDA C2 C CR6 0.000 -3.994 -0.075 0.064
SDA S1 S ST 0.000 -5.311 1.095 0.101
SDA O12 O OS 0.000 -4.752 2.288 0.633
SDA O11 O OS 0.000 -6.430 0.401 0.635
SDA N13 N NH2 0.000 -5.707 1.444 -1.468
SDA H132 H H 0.000 -6.453 2.105 -1.685
SDA H131 H H 0.000 -5.212 1.005 -2.243
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
SDA CL9 n/a C4 START
SDA C4 CL9 C3 .
SDA C5 C4 C6 .
SDA N10 C5 H101 .
SDA H102 N10 . .
SDA H101 N10 . .
SDA C6 C5 C7 .
SDA CL8 C6 . .
SDA C7 C6 H7 .
SDA H7 C7 . .
SDA C3 C4 C2 .
SDA H3 C3 . .
SDA C2 C3 S1 .
SDA S1 C2 N13 .
SDA O12 S1 . .
SDA O11 S1 . .
SDA N13 S1 H131 .
SDA H132 N13 . .
SDA H131 N13 . END
SDA C2 C7 . 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
SDA N13 S1 single 1.600 0.020
SDA O12 S1 double 1.436 0.020
SDA O11 S1 double 1.436 0.020
SDA S1 C2 single 1.595 0.020
SDA H131 N13 single 1.010 0.020
SDA H132 N13 single 1.010 0.020
SDA C2 C7 single 1.390 0.020
SDA C2 C3 double 1.390 0.020
SDA C7 C6 double 1.390 0.020
SDA H7 C7 single 1.083 0.020
SDA CL8 C6 single 1.795 0.020
SDA C6 C5 single 1.487 0.020
SDA N10 C5 single 1.355 0.020
SDA C5 C4 double 1.487 0.020
SDA H101 N10 single 1.010 0.020
SDA H102 N10 single 1.010 0.020
SDA C4 CL9 single 1.795 0.020
SDA C3 C4 single 1.390 0.020
SDA H3 C3 single 1.083 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
SDA CL9 C4 C5 120.000 3.000
SDA CL9 C4 C3 120.000 3.000
SDA C5 C4 C3 120.000 3.000
SDA C4 C5 N10 120.000 3.000
SDA C4 C5 C6 120.000 3.000
SDA N10 C5 C6 120.000 3.000
SDA C5 N10 H102 120.000 3.000
SDA C5 N10 H101 120.000 3.000
SDA H102 N10 H101 120.000 3.000
SDA C5 C6 CL8 120.000 3.000
SDA C5 C6 C7 120.000 3.000
SDA CL8 C6 C7 120.000 3.000
SDA C6 C7 H7 120.000 3.000
SDA C6 C7 C2 120.000 3.000
SDA H7 C7 C2 120.000 3.000
SDA C4 C3 H3 120.000 3.000
SDA C4 C3 C2 120.000 3.000
SDA H3 C3 C2 120.000 3.000
SDA C3 C2 S1 120.000 3.000
SDA C3 C2 C7 120.000 3.000
SDA S1 C2 C7 120.000 3.000
SDA C2 S1 O12 109.500 3.000
SDA C2 S1 O11 109.500 3.000
SDA C2 S1 N13 109.500 3.000
SDA O12 S1 O11 109.500 3.000
SDA O12 S1 N13 109.500 3.000
SDA O11 S1 N13 109.500 3.000
SDA S1 N13 H132 120.000 3.000
SDA S1 N13 H131 120.000 3.000
SDA H132 N13 H131 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
SDA CONST_1 CL9 C4 C5 C6 180.000 0.000 0
SDA CONST_2 C4 C5 N10 H101 0.012 0.000 0
SDA CONST_3 C4 C5 C6 C7 0.000 0.000 0
SDA CONST_4 C5 C6 C7 C2 0.000 0.000 0
SDA CONST_5 CL9 C4 C3 C2 180.000 0.000 0
SDA CONST_6 C4 C3 C2 S1 180.000 0.000 0
SDA CONST_7 C3 C2 C7 C6 0.000 0.000 0
SDA var_1 C3 C2 S1 N13 90.045 20.000 1
SDA var_2 C2 S1 N13 H131 -0.062 20.000 1
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
SDA chir_01 S1 N13 O12 O11 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
SDA plan-1 N13 0.020
SDA plan-1 S1 0.020
SDA plan-1 H131 0.020
SDA plan-1 H132 0.020
SDA plan-2 C2 0.020
SDA plan-2 S1 0.020
SDA plan-2 C7 0.020
SDA plan-2 C3 0.020
SDA plan-2 C6 0.020
SDA plan-2 C5 0.020
SDA plan-2 C4 0.020
SDA plan-2 H7 0.020
SDA plan-2 CL8 0.020
SDA plan-2 N10 0.020
SDA plan-2 CL9 0.020
SDA plan-2 H3 0.020
SDA plan-2 H102 0.020
SDA plan-2 H101 0.020
SDA plan-3 N10 0.020
SDA plan-3 C5 0.020
SDA plan-3 H101 0.020
SDA plan-3 H102 0.020
# ------------------------------------------------------
|
