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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
SAN SAN 'SULFANILAMIDE ' non-polymer 19 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SAN
#
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
SAN O2 O OS 0.000 0.000 0.000 0.000
SAN S S ST 0.000 -0.647 0.369 1.210
SAN O1 O OS 0.000 -0.288 -0.086 2.507
SAN N2 N NH2 0.000 -0.570 2.021 1.275
SAN HN22 H H 0.000 -1.413 2.587 1.198
SAN HN21 H H 0.000 0.323 2.498 1.394
SAN C4 C CR6 0.000 -2.342 -0.070 1.000
SAN C3 C CR16 0.000 -2.866 -0.201 -0.271
SAN H3 H H 0.000 -2.237 -0.034 -1.136
SAN C2 C CR16 0.000 -4.193 -0.547 -0.439
SAN H2 H H 0.000 -4.605 -0.650 -1.436
SAN C5 C CR16 0.000 -3.139 -0.283 2.108
SAN H5 H H 0.000 -2.723 -0.184 3.102
SAN C6 C CR16 0.000 -4.468 -0.624 1.948
SAN H6 H H 0.000 -5.095 -0.783 2.816
SAN C1 C CR6 0.000 -4.999 -0.761 0.671
SAN N1 N NH2 0.000 -6.342 -1.110 0.505
SAN HN12 H H 0.000 -6.743 -1.210 -0.425
SAN HN11 H H 0.000 -6.942 -1.270 1.312
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
SAN O2 n/a S START
SAN S O2 C4 .
SAN O1 S . .
SAN N2 S HN21 .
SAN HN22 N2 . .
SAN HN21 N2 . .
SAN C4 S C5 .
SAN C3 C4 C2 .
SAN H3 C3 . .
SAN C2 C3 H2 .
SAN H2 C2 . .
SAN C5 C4 C6 .
SAN H5 C5 . .
SAN C6 C5 C1 .
SAN H6 C6 . .
SAN C1 C6 N1 .
SAN N1 C1 HN11 .
SAN HN12 N1 . .
SAN HN11 N1 . END
SAN 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
SAN N1 C1 single 1.355 0.020
SAN C1 C2 double 1.390 0.020
SAN C1 C6 single 1.390 0.020
SAN HN11 N1 single 1.010 0.020
SAN HN12 N1 single 1.010 0.020
SAN C2 C3 single 1.390 0.020
SAN H2 C2 single 1.083 0.020
SAN C3 C4 double 1.390 0.020
SAN H3 C3 single 1.083 0.020
SAN C5 C4 single 1.390 0.020
SAN C4 S single 1.595 0.020
SAN C6 C5 double 1.390 0.020
SAN H5 C5 single 1.083 0.020
SAN H6 C6 single 1.083 0.020
SAN N2 S single 1.600 0.020
SAN O1 S double 1.436 0.020
SAN S O2 double 1.436 0.020
SAN HN21 N2 single 1.010 0.020
SAN HN22 N2 single 1.010 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
SAN O2 S O1 109.500 3.000
SAN O2 S N2 109.500 3.000
SAN O2 S C4 109.500 3.000
SAN O1 S N2 109.500 3.000
SAN O1 S C4 109.500 3.000
SAN N2 S C4 109.500 3.000
SAN S N2 HN22 120.000 3.000
SAN S N2 HN21 120.000 3.000
SAN HN22 N2 HN21 120.000 3.000
SAN S C4 C3 120.000 3.000
SAN S C4 C5 120.000 3.000
SAN C3 C4 C5 120.000 3.000
SAN C4 C3 H3 120.000 3.000
SAN C4 C3 C2 120.000 3.000
SAN H3 C3 C2 120.000 3.000
SAN C3 C2 H2 120.000 3.000
SAN C3 C2 C1 120.000 3.000
SAN H2 C2 C1 120.000 3.000
SAN C4 C5 H5 120.000 3.000
SAN C4 C5 C6 120.000 3.000
SAN H5 C5 C6 120.000 3.000
SAN C5 C6 H6 120.000 3.000
SAN C5 C6 C1 120.000 3.000
SAN H6 C6 C1 120.000 3.000
SAN C6 C1 N1 120.000 3.000
SAN C6 C1 C2 120.000 3.000
SAN N1 C1 C2 120.000 3.000
SAN C1 N1 HN12 120.000 3.000
SAN C1 N1 HN11 120.000 3.000
SAN HN12 N1 HN11 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
SAN var_1 O2 S N2 HN21 -67.400 20.000 1
SAN var_2 O2 S C4 C5 157.351 20.000 1
SAN CONST_1 S C4 C3 C2 180.000 0.000 0
SAN CONST_2 C4 C3 C2 C1 0.000 0.000 0
SAN CONST_3 S C4 C5 C6 180.000 0.000 0
SAN CONST_4 C4 C5 C6 C1 0.000 0.000 0
SAN CONST_5 C5 C6 C1 N1 180.000 0.000 0
SAN CONST_6 C6 C1 C2 C3 0.000 0.000 0
SAN CONST_7 C6 C1 N1 HN11 -0.225 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
SAN chir_01 S C4 N2 O1 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
SAN plan-1 C1 0.020
SAN plan-1 N1 0.020
SAN plan-1 C2 0.020
SAN plan-1 C6 0.020
SAN plan-1 C3 0.020
SAN plan-1 C4 0.020
SAN plan-1 C5 0.020
SAN plan-1 H2 0.020
SAN plan-1 H3 0.020
SAN plan-1 S 0.020
SAN plan-1 H5 0.020
SAN plan-1 H6 0.020
SAN plan-1 HN12 0.020
SAN plan-1 HN11 0.020
SAN plan-2 N1 0.020
SAN plan-2 C1 0.020
SAN plan-2 HN11 0.020
SAN plan-2 HN12 0.020
SAN plan-3 N2 0.020
SAN plan-3 S 0.020
SAN plan-3 HN21 0.020
SAN plan-3 HN22 0.020
# ------------------------------------------------------
|
