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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
HFS HFS '1-(1-HYDROXY-5-ISOQUINOLINESULFONYL)' non-polymer 38 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HFS
#
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
HFS O3 O OS 0.000 0.000 0.000 0.000
HFS S1 S ST 0.000 -1.360 -0.375 0.172
HFS O2 O OS 0.000 -1.836 -1.709 0.292
HFS N2 N N 0.000 -2.172 0.277 -1.117
HFS C14 C CH2 0.000 -3.470 -0.213 -1.497
HFS H141 H H 0.000 -4.004 0.661 -1.876
HFS H142 H H 0.000 -3.933 -0.545 -0.565
HFS C13 C CH2 0.000 -3.534 -1.345 -2.535
HFS H131 H H 0.000 -4.550 -1.397 -2.930
HFS H132 H H 0.000 -3.290 -2.286 -2.038
HFS N3 N NH1 0.000 -2.579 -1.110 -3.649
HFS HN3 H H 0.000 -2.018 -1.809 -4.116
HFS C12 C CH2 0.000 -2.602 0.303 -3.939
HFS H121 H H 0.000 -3.482 0.794 -3.517
HFS H122 H H 0.000 -2.555 0.504 -5.012
HFS C11 C CH2 0.000 -1.349 0.840 -3.265
HFS H111 H H 0.000 -0.943 1.613 -3.922
HFS H112 H H 0.000 -0.643 0.009 -3.204
HFS C10 C CH2 0.000 -1.568 1.398 -1.926
HFS H102 H H 0.000 -2.259 2.242 -1.954
HFS H101 H H 0.000 -0.628 1.714 -1.467
HFS C5 C CR6 0.000 -1.910 0.463 1.620
HFS C6 C CR16 0.000 -2.608 1.628 1.516
HFS H6 H H 0.000 -2.823 2.036 0.536
HFS C7 C CR16 0.000 -3.049 2.303 2.652
HFS H7 H H 0.000 -3.607 3.225 2.541
HFS C8 C CR16 0.000 -2.791 1.823 3.900
HFS H8 H H 0.000 -3.140 2.359 4.774
HFS C9 C CR66 0.000 -2.070 0.630 4.046
HFS C1 C CR6 0.000 -1.764 0.089 5.312
HFS O1 O OH1 0.000 -2.174 0.722 6.439
HFS HO1 H H 0.000 -1.491 1.344 6.723
HFS C4 C CR66 0.000 -1.621 -0.058 2.889
HFS C3 C CR16 0.000 -0.899 -1.255 3.064
HFS H3 H H 0.000 -0.542 -1.813 2.207
HFS C2 C CR16 0.000 -0.659 -1.697 4.327
HFS H2 H H 0.000 -0.105 -2.617 4.465
HFS N1 N NRD6 0.000 -1.083 -1.036 5.396
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
HFS O3 n/a S1 START
HFS S1 O3 C5 .
HFS O2 S1 . .
HFS N2 S1 C14 .
HFS C14 N2 C13 .
HFS H141 C14 . .
HFS H142 C14 . .
HFS C13 C14 N3 .
HFS H131 C13 . .
HFS H132 C13 . .
HFS N3 C13 C12 .
HFS HN3 N3 . .
HFS C12 N3 C11 .
HFS H121 C12 . .
HFS H122 C12 . .
HFS C11 C12 C10 .
HFS H111 C11 . .
HFS H112 C11 . .
HFS C10 C11 H101 .
HFS H102 C10 . .
HFS H101 C10 . .
HFS C5 S1 C6 .
HFS C6 C5 C7 .
HFS H6 C6 . .
HFS C7 C6 C8 .
HFS H7 C7 . .
HFS C8 C7 C9 .
HFS H8 C8 . .
HFS C9 C8 C4 .
HFS C1 C9 O1 .
HFS O1 C1 HO1 .
HFS HO1 O1 . .
HFS C4 C9 C3 .
HFS C3 C4 C2 .
HFS H3 C3 . .
HFS C2 C3 N1 .
HFS H2 C2 . .
HFS N1 C2 . END
HFS C1 N1 . ADD
HFS C4 C5 . ADD
HFS N2 C10 . 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
HFS O1 C1 single 1.362 0.020
HFS HO1 O1 single 0.967 0.020
HFS C1 N1 single 1.350 0.020
HFS C1 C9 double 1.490 0.020
HFS N1 C2 double 1.337 0.020
HFS C2 C3 single 1.390 0.020
HFS H2 C2 single 1.083 0.020
HFS C3 C4 double 1.390 0.020
HFS H3 C3 single 1.083 0.020
HFS C4 C5 single 1.490 0.020
HFS C4 C9 single 1.490 0.020
HFS C6 C5 double 1.390 0.020
HFS C5 S1 single 1.595 0.020
HFS C7 C6 single 1.390 0.020
HFS H6 C6 single 1.083 0.020
HFS C8 C7 double 1.390 0.020
HFS H7 C7 single 1.083 0.020
HFS C9 C8 single 1.390 0.020
HFS H8 C8 single 1.083 0.020
HFS O2 S1 double 1.436 0.020
HFS S1 O3 double 1.436 0.020
HFS N2 S1 single 1.520 0.020
HFS N2 C10 single 1.455 0.020
HFS C14 N2 single 1.455 0.020
HFS C10 C11 single 1.524 0.020
HFS H101 C10 single 1.092 0.020
HFS H102 C10 single 1.092 0.020
HFS C11 C12 single 1.524 0.020
HFS H111 C11 single 1.092 0.020
HFS H112 C11 single 1.092 0.020
HFS C12 N3 single 1.450 0.020
HFS H121 C12 single 1.092 0.020
HFS H122 C12 single 1.092 0.020
HFS N3 C13 single 1.450 0.020
HFS HN3 N3 single 1.010 0.020
HFS C13 C14 single 1.524 0.020
HFS H131 C13 single 1.092 0.020
HFS H132 C13 single 1.092 0.020
HFS H141 C14 single 1.092 0.020
HFS H142 C14 single 1.092 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
HFS O3 S1 O2 109.500 3.000
HFS O3 S1 N2 109.500 3.000
HFS O3 S1 C5 109.500 3.000
HFS O2 S1 N2 109.500 3.000
HFS O2 S1 C5 109.500 3.000
HFS N2 S1 C5 109.500 3.000
HFS S1 N2 C14 120.000 3.000
HFS S1 N2 C10 120.000 3.000
HFS C14 N2 C10 120.000 3.000
HFS N2 C14 H141 109.470 3.000
HFS N2 C14 H142 109.470 3.000
HFS N2 C14 C13 105.000 3.000
HFS H141 C14 H142 107.900 3.000
HFS H141 C14 C13 109.470 3.000
HFS H142 C14 C13 109.470 3.000
HFS C14 C13 H131 109.470 3.000
HFS C14 C13 H132 109.470 3.000
HFS C14 C13 N3 112.000 3.000
HFS H131 C13 H132 107.900 3.000
HFS H131 C13 N3 109.470 3.000
HFS H132 C13 N3 109.470 3.000
HFS C13 N3 HN3 118.500 3.000
HFS C13 N3 C12 120.000 3.000
HFS HN3 N3 C12 118.500 3.000
HFS N3 C12 H121 109.470 3.000
HFS N3 C12 H122 109.470 3.000
HFS N3 C12 C11 112.000 3.000
HFS H121 C12 H122 107.900 3.000
HFS H121 C12 C11 109.470 3.000
HFS H122 C12 C11 109.470 3.000
HFS C12 C11 H111 109.470 3.000
HFS C12 C11 H112 109.470 3.000
HFS C12 C11 C10 111.000 3.000
HFS H111 C11 H112 107.900 3.000
HFS H111 C11 C10 109.470 3.000
HFS H112 C11 C10 109.470 3.000
HFS C11 C10 H102 109.470 3.000
HFS C11 C10 H101 109.470 3.000
HFS C11 C10 N2 105.000 3.000
HFS H102 C10 H101 107.900 3.000
HFS H102 C10 N2 109.470 3.000
HFS H101 C10 N2 109.470 3.000
HFS S1 C5 C6 120.000 3.000
HFS S1 C5 C4 120.000 3.000
HFS C6 C5 C4 120.000 3.000
HFS C5 C6 H6 120.000 3.000
HFS C5 C6 C7 120.000 3.000
HFS H6 C6 C7 120.000 3.000
HFS C6 C7 H7 120.000 3.000
HFS C6 C7 C8 120.000 3.000
HFS H7 C7 C8 120.000 3.000
HFS C7 C8 H8 120.000 3.000
HFS C7 C8 C9 120.000 3.000
HFS H8 C8 C9 120.000 3.000
HFS C8 C9 C1 120.000 3.000
HFS C8 C9 C4 120.000 3.000
HFS C1 C9 C4 120.000 3.000
HFS C9 C1 O1 120.000 3.000
HFS C9 C1 N1 120.000 3.000
HFS O1 C1 N1 120.000 3.000
HFS C1 O1 HO1 109.470 3.000
HFS C9 C4 C3 120.000 3.000
HFS C9 C4 C5 120.000 3.000
HFS C3 C4 C5 120.000 3.000
HFS C4 C3 H3 120.000 3.000
HFS C4 C3 C2 120.000 3.000
HFS H3 C3 C2 120.000 3.000
HFS C3 C2 H2 120.000 3.000
HFS C3 C2 N1 120.000 3.000
HFS H2 C2 N1 120.000 3.000
HFS C2 N1 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
HFS var_1 O3 S1 N2 C14 161.294 20.000 1
HFS var_2 S1 N2 C10 C11 115.028 20.000 1
HFS var_3 S1 N2 C14 C13 -91.180 20.000 1
HFS var_4 N2 C14 C13 N3 -42.759 20.000 3
HFS var_5 C14 C13 N3 C12 -38.978 20.000 3
HFS var_6 C13 N3 C12 C11 101.315 20.000 3
HFS var_7 N3 C12 C11 C10 -95.920 20.000 3
HFS var_8 C12 C11 C10 N2 57.937 20.000 3
HFS var_9 O3 S1 C5 C6 98.152 20.000 1
HFS CONST_1 S1 C5 C6 C7 180.000 0.000 0
HFS CONST_2 C5 C6 C7 C8 0.000 0.000 0
HFS CONST_3 C6 C7 C8 C9 0.000 0.000 0
HFS CONST_4 C7 C8 C9 C4 0.000 0.000 0
HFS CONST_5 C8 C9 C1 O1 0.000 0.000 0
HFS CONST_6 C9 C1 N1 C2 0.000 0.000 0
HFS var_10 C9 C1 O1 HO1 -90.266 20.000 1
HFS CONST_7 C8 C9 C4 C3 180.000 0.000 0
HFS CONST_8 C9 C4 C5 S1 180.000 0.000 0
HFS CONST_9 C9 C4 C3 C2 0.000 0.000 0
HFS CONST_10 C4 C3 C2 N1 0.000 0.000 0
HFS CONST_11 C3 C2 N1 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
HFS chir_01 S1 C5 O2 O3 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
HFS plan-1 C1 0.020
HFS plan-1 O1 0.020
HFS plan-1 N1 0.020
HFS plan-1 C9 0.020
HFS plan-1 C2 0.020
HFS plan-1 C3 0.020
HFS plan-1 H2 0.020
HFS plan-1 C4 0.020
HFS plan-1 H3 0.020
HFS plan-1 C5 0.020
HFS plan-1 C6 0.020
HFS plan-1 C7 0.020
HFS plan-1 C8 0.020
HFS plan-1 S1 0.020
HFS plan-1 H6 0.020
HFS plan-1 H7 0.020
HFS plan-1 H8 0.020
HFS plan-2 N2 0.020
HFS plan-2 S1 0.020
HFS plan-2 C10 0.020
HFS plan-2 C14 0.020
HFS plan-3 N3 0.020
HFS plan-3 C12 0.020
HFS plan-3 C13 0.020
HFS plan-3 HN3 0.020
# ------------------------------------------------------
|
