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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
DSY DSY '5-(DIMETHYLAMINO)-2-NAPHTHALENESULFO' non-polymer 30 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DSY
#
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
DSY O3S O OS 0.000 0.000 0.000 0.000
DSY S S ST 0.000 -0.518 0.436 1.248
DSY O1S O OS 0.000 -0.121 -0.056 2.520
DSY O2S O OH1 0.000 -0.280 1.938 1.293
DSY HOS2 H H 0.000 0.616 2.250 1.343
DSY C2 C CR6 0.000 -2.259 0.181 1.159
DSY C3 C CR16 0.000 -2.996 0.054 2.335
DSY H3 H H 0.000 -2.490 0.115 3.291
DSY C4 C CR16 0.000 -4.342 -0.144 2.300
DSY H4 H H 0.000 -4.902 -0.247 3.221
DSY C4A C CR66 0.000 -5.002 -0.215 1.064
DSY C8A C CR66 0.000 -4.253 -0.093 -0.133
DSY C1 C CR16 0.000 -2.866 0.111 -0.057
DSY H1 H H 0.000 -2.281 0.211 -0.963
DSY C8 C CR16 0.000 -4.911 -0.172 -1.371
DSY H8 H H 0.000 -4.348 -0.076 -2.291
DSY C7 C CR16 0.000 -6.258 -0.370 -1.414
DSY H7 H H 0.000 -6.757 -0.428 -2.374
DSY C6 C CR16 0.000 -7.004 -0.498 -0.247
DSY H6 H H 0.000 -8.073 -0.656 -0.309
DSY C5 C CR6 0.000 -6.395 -0.426 0.988
DSY N N NT 0.000 -7.151 -0.555 2.152
DSY CM2 C CH3 0.000 -7.901 -1.813 2.030
DSY HM23 H H 0.000 -8.574 -1.903 2.843
DSY HM22 H H 0.000 -8.445 -1.812 1.121
DSY HM21 H H 0.000 -7.227 -2.629 2.037
DSY CM1 C CH3 0.000 -8.140 0.529 2.136
DSY HM13 H H 0.000 -7.640 1.462 2.114
DSY HM12 H H 0.000 -8.752 0.436 1.278
DSY HM11 H H 0.000 -8.740 0.471 3.007
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
DSY O3S n/a S START
DSY S O3S C2 .
DSY O1S S . .
DSY O2S S HOS2 .
DSY HOS2 O2S . .
DSY C2 S C3 .
DSY C3 C2 C4 .
DSY H3 C3 . .
DSY C4 C3 C4A .
DSY H4 C4 . .
DSY C4A C4 C8A .
DSY C8A C4A C8 .
DSY C1 C8A H1 .
DSY H1 C1 . .
DSY C8 C8A C7 .
DSY H8 C8 . .
DSY C7 C8 C6 .
DSY H7 C7 . .
DSY C6 C7 C5 .
DSY H6 C6 . .
DSY C5 C6 N .
DSY N C5 CM1 .
DSY CM2 N HM21 .
DSY HM23 CM2 . .
DSY HM22 CM2 . .
DSY HM21 CM2 . .
DSY CM1 N HM11 .
DSY HM13 CM1 . .
DSY HM12 CM1 . .
DSY HM11 CM1 . END
DSY C1 C2 . ADD
DSY C4A C5 . 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
DSY C1 C2 double 1.390 0.020
DSY C1 C8A single 1.390 0.020
DSY H1 C1 single 1.083 0.020
DSY C3 C2 single 1.390 0.020
DSY C2 S single 1.595 0.020
DSY C4 C3 double 1.390 0.020
DSY H3 C3 single 1.083 0.020
DSY C4A C4 single 1.390 0.020
DSY H4 C4 single 1.083 0.020
DSY C4A C5 double 1.490 0.020
DSY C8A C4A single 1.490 0.020
DSY C5 C6 single 1.390 0.020
DSY N C5 single 1.405 0.020
DSY C6 C7 double 1.390 0.020
DSY H6 C6 single 1.083 0.020
DSY C7 C8 single 1.390 0.020
DSY H7 C7 single 1.083 0.020
DSY C8 C8A double 1.390 0.020
DSY H8 C8 single 1.083 0.020
DSY CM1 N single 1.469 0.020
DSY CM2 N single 1.469 0.020
DSY HM11 CM1 single 1.059 0.020
DSY HM12 CM1 single 1.059 0.020
DSY HM13 CM1 single 1.059 0.020
DSY HM21 CM2 single 1.059 0.020
DSY HM22 CM2 single 1.059 0.020
DSY HM23 CM2 single 1.059 0.020
DSY O1S S double 1.436 0.020
DSY O2S S single 1.635 0.020
DSY S O3S double 1.436 0.020
DSY HOS2 O2S 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
DSY O3S S O1S 109.500 3.000
DSY O3S S O2S 109.500 3.000
DSY O3S S C2 109.500 3.000
DSY O1S S O2S 109.500 3.000
DSY O1S S C2 109.500 3.000
DSY O2S S C2 109.500 3.000
DSY S O2S HOS2 120.000 3.000
DSY S C2 C3 120.000 3.000
DSY S C2 C1 120.000 3.000
DSY C3 C2 C1 120.000 3.000
DSY C2 C3 H3 120.000 3.000
DSY C2 C3 C4 120.000 3.000
DSY H3 C3 C4 120.000 3.000
DSY C3 C4 H4 120.000 3.000
DSY C3 C4 C4A 120.000 3.000
DSY H4 C4 C4A 120.000 3.000
DSY C4 C4A C8A 120.000 3.000
DSY C4 C4A C5 120.000 3.000
DSY C8A C4A C5 120.000 3.000
DSY C4A C8A C1 120.000 3.000
DSY C4A C8A C8 120.000 3.000
DSY C1 C8A C8 120.000 3.000
DSY C8A C1 H1 120.000 3.000
DSY C8A C1 C2 120.000 3.000
DSY H1 C1 C2 120.000 3.000
DSY C8A C8 H8 120.000 3.000
DSY C8A C8 C7 120.000 3.000
DSY H8 C8 C7 120.000 3.000
DSY C8 C7 H7 120.000 3.000
DSY C8 C7 C6 120.000 3.000
DSY H7 C7 C6 120.000 3.000
DSY C7 C6 H6 120.000 3.000
DSY C7 C6 C5 120.000 3.000
DSY H6 C6 C5 120.000 3.000
DSY C6 C5 N 120.000 3.000
DSY C6 C5 C4A 120.000 3.000
DSY N C5 C4A 120.000 3.000
DSY C5 N CM2 109.500 3.000
DSY C5 N CM1 109.500 3.000
DSY CM2 N CM1 109.470 3.000
DSY N CM2 HM23 109.470 3.000
DSY N CM2 HM22 109.470 3.000
DSY N CM2 HM21 109.470 3.000
DSY HM23 CM2 HM22 109.470 3.000
DSY HM23 CM2 HM21 109.470 3.000
DSY HM22 CM2 HM21 109.470 3.000
DSY N CM1 HM13 109.470 3.000
DSY N CM1 HM12 109.470 3.000
DSY N CM1 HM11 109.470 3.000
DSY HM13 CM1 HM12 109.470 3.000
DSY HM13 CM1 HM11 109.470 3.000
DSY HM12 CM1 HM11 109.470 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
DSY var_1 O3S S O2S HOS2 -67.363 20.000 1
DSY var_2 O3S S C2 C3 157.352 20.000 1
DSY CONST_1 S C2 C3 C4 180.000 0.000 0
DSY CONST_2 C2 C3 C4 C4A 0.000 0.000 0
DSY CONST_3 C3 C4 C4A C8A 0.000 0.000 0
DSY CONST_4 C4 C4A C5 C6 180.000 0.000 0
DSY CONST_5 C4 C4A C8A C8 180.000 0.000 0
DSY CONST_6 C4A C8A C1 C2 0.000 0.000 0
DSY CONST_7 C8A C1 C2 S 180.000 0.000 0
DSY CONST_8 C4A C8A C8 C7 0.000 0.000 0
DSY CONST_9 C8A C8 C7 C6 0.000 0.000 0
DSY CONST_10 C8 C7 C6 C5 0.000 0.000 0
DSY CONST_11 C7 C6 C5 N 180.000 0.000 0
DSY var_3 C6 C5 N CM1 -59.986 20.000 1
DSY var_4 C5 N CM2 HM21 66.250 20.000 1
DSY var_5 C5 N CM1 HM11 179.990 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
DSY chir_01 N C5 CM1 CM2 negativ
DSY chir_02 S C2 O1S O2S 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
DSY plan-1 C1 0.020
DSY plan-1 C2 0.020
DSY plan-1 C8A 0.020
DSY plan-1 H1 0.020
DSY plan-1 C3 0.020
DSY plan-1 C4 0.020
DSY plan-1 S 0.020
DSY plan-1 H3 0.020
DSY plan-1 C4A 0.020
DSY plan-1 H4 0.020
DSY plan-1 C5 0.020
DSY plan-1 C6 0.020
DSY plan-1 C7 0.020
DSY plan-1 C8 0.020
DSY plan-1 N 0.020
DSY plan-1 H6 0.020
DSY plan-1 H7 0.020
DSY plan-1 H8 0.020
# ------------------------------------------------------
|
