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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
AMS AMS '3-MERCURI-4-AMINOBENZENESULFONAMIDE ' non-polymer 19 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AMS
#
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
AMS O2 O OS 0.000 0.000 0.000 0.000
AMS S1 S ST 0.000 -0.934 0.404 0.990
AMS O1 O OS 0.000 -1.061 -0.168 2.285
AMS N1 N NH2 0.000 -0.658 2.017 1.237
AMS HN12 H H 0.000 -1.351 2.713 0.965
AMS HN11 H H 0.000 0.209 2.339 1.663
AMS C1 C CR6 0.000 -2.523 0.250 0.242
AMS C6 C CR16 0.000 -2.641 0.269 -1.136
AMS H6 H H 0.000 -1.758 0.382 -1.753
AMS C5 C CR16 0.000 -3.883 0.146 -1.725
AMS H5 H H 0.000 -3.975 0.160 -2.804
AMS C4 C CR6 0.000 -5.015 0.005 -0.933
AMS N2 N NH2 0.000 -6.273 -0.118 -1.526
AMS HN22 H H 0.000 -6.374 -0.106 -2.539
AMS HN21 H H 0.000 -7.109 -0.223 -0.955
AMS C3 C CR6 0.000 -4.893 -0.007 0.450
AMS HG HG HG 0.000 -6.601 -0.222 1.653
AMS C2 C CR16 0.000 -3.648 0.109 1.033
AMS H2 H H 0.000 -3.551 0.091 2.112
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
AMS O2 n/a S1 START
AMS S1 O2 C1 .
AMS O1 S1 . .
AMS N1 S1 HN11 .
AMS HN12 N1 . .
AMS HN11 N1 . .
AMS C1 S1 C6 .
AMS C6 C1 C5 .
AMS H6 C6 . .
AMS C5 C6 C4 .
AMS H5 C5 . .
AMS C4 C5 C3 .
AMS N2 C4 HN21 .
AMS HN22 N2 . .
AMS HN21 N2 . .
AMS C3 C4 C2 .
AMS HG C3 . .
AMS C2 C3 H2 .
AMS H2 C2 . END
AMS 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
AMS C1 C2 double 1.390 0.020
AMS C6 C1 single 1.390 0.020
AMS C1 S1 single 1.595 0.020
AMS C2 C3 single 1.390 0.020
AMS H2 C2 single 1.083 0.020
AMS C3 C4 double 1.487 0.020
AMS HG C3 single 2.295 0.020
AMS C4 C5 single 1.390 0.020
AMS N2 C4 single 1.355 0.020
AMS C5 C6 double 1.390 0.020
AMS H5 C5 single 1.083 0.020
AMS H6 C6 single 1.083 0.020
AMS O1 S1 double 1.436 0.020
AMS S1 O2 double 1.436 0.020
AMS N1 S1 single 1.600 0.020
AMS HN11 N1 single 1.010 0.020
AMS HN12 N1 single 1.010 0.020
AMS HN21 N2 single 1.010 0.020
AMS 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
AMS O2 S1 O1 109.500 3.000
AMS O2 S1 N1 109.500 3.000
AMS O2 S1 C1 109.500 3.000
AMS O1 S1 N1 109.500 3.000
AMS O1 S1 C1 109.500 3.000
AMS N1 S1 C1 109.500 3.000
AMS S1 N1 HN12 120.000 3.000
AMS S1 N1 HN11 120.000 3.000
AMS HN12 N1 HN11 120.000 3.000
AMS S1 C1 C6 120.000 3.000
AMS S1 C1 C2 120.000 3.000
AMS C6 C1 C2 120.000 3.000
AMS C1 C6 H6 120.000 3.000
AMS C1 C6 C5 120.000 3.000
AMS H6 C6 C5 120.000 3.000
AMS C6 C5 H5 120.000 3.000
AMS C6 C5 C4 120.000 3.000
AMS H5 C5 C4 120.000 3.000
AMS C5 C4 N2 120.000 3.000
AMS C5 C4 C3 120.000 3.000
AMS N2 C4 C3 120.000 3.000
AMS C4 N2 HN22 120.000 3.000
AMS C4 N2 HN21 120.000 3.000
AMS HN22 N2 HN21 120.000 3.000
AMS C4 C3 HG 120.000 3.000
AMS C4 C3 C2 120.000 3.000
AMS HG C3 C2 120.000 3.000
AMS C3 C2 H2 120.000 3.000
AMS C3 C2 C1 120.000 3.000
AMS H2 C2 C1 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
AMS var_1 O2 S1 N1 HN11 -67.440 20.000 1
AMS var_2 O2 S1 C1 C6 -22.611 20.000 1
AMS CONST_1 S1 C1 C2 C3 180.000 0.000 0
AMS CONST_2 S1 C1 C6 C5 180.000 0.000 0
AMS CONST_3 C1 C6 C5 C4 0.000 0.000 0
AMS CONST_4 C6 C5 C4 C3 0.000 0.000 0
AMS CONST_5 C5 C4 N2 HN21 179.988 0.000 0
AMS CONST_6 C5 C4 C3 C2 0.000 0.000 0
AMS CONST_7 C4 C3 C2 C1 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
AMS chir_01 S1 C1 O1 O2 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
AMS plan-1 C1 0.020
AMS plan-1 C2 0.020
AMS plan-1 C6 0.020
AMS plan-1 S1 0.020
AMS plan-1 C3 0.020
AMS plan-1 C4 0.020
AMS plan-1 C5 0.020
AMS plan-1 H2 0.020
AMS plan-1 HG 0.020
AMS plan-1 N2 0.020
AMS plan-1 H5 0.020
AMS plan-1 H6 0.020
AMS plan-1 HN22 0.020
AMS plan-1 HN21 0.020
AMS plan-2 N1 0.020
AMS plan-2 S1 0.020
AMS plan-2 HN11 0.020
AMS plan-2 HN12 0.020
AMS plan-3 N2 0.020
AMS plan-3 C4 0.020
AMS plan-3 HN21 0.020
AMS plan-3 HN22 0.020
# ------------------------------------------------------
|
