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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
SAS SAS '2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)S' non-polymer 41 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SAS
#
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
SAS O5 O OC -0.500 0.000 0.000 0.000
SAS C18 C C 0.000 -0.178 0.742 0.991
SAS O4 O OC -0.500 0.806 1.212 1.605
SAS C14 C CR6 0.000 -1.547 1.065 1.435
SAS C13 C CR16 0.000 -2.644 0.543 0.754
SAS H13 H H 0.000 -2.495 -0.100 -0.105
SAS C15 C CR6 0.000 -1.748 1.893 2.549
SAS O3 O OH1 0.000 -0.683 2.403 3.215
SAS HO3 H H 0.000 -0.428 1.798 3.924
SAS C16 C CR16 0.000 -3.038 2.199 2.963
SAS H16 H H 0.000 -3.190 2.846 3.818
SAS C17 C CR16 0.000 -4.123 1.684 2.290
SAS H17 H H 0.000 -5.126 1.923 2.621
SAS C12 C CR6 0.000 -3.934 0.851 1.180
SAS N4 N N 0.000 -5.014 0.344 0.515
SAS N3 N N 0.000 -6.208 0.630 0.910
SAS C9 C CR6 0.000 -7.288 0.121 0.246
SAS C8 C CR16 0.000 -8.582 0.429 0.672
SAS H8 H H 0.000 -8.733 1.073 1.529
SAS C7 C CR16 0.000 -9.668 -0.088 -0.004
SAS H7 H H 0.000 -10.672 0.148 0.326
SAS C10 C CR16 0.000 -7.103 -0.704 -0.866
SAS H10 H H 0.000 -6.103 -0.939 -1.207
SAS C11 C CR16 0.000 -8.198 -1.219 -1.528
SAS H11 H H 0.000 -8.056 -1.867 -2.384
SAS C6 C CR6 0.000 -9.478 -0.909 -1.101
SAS S1 S ST 0.000 -10.870 -1.564 -1.958
SAS O1 O OS 0.000 -10.399 -2.723 -2.632
SAS O2 O OS 0.000 -11.945 -1.533 -1.028
SAS N2 N NH1 0.000 -11.273 -0.485 -3.147
SAS HN2 H H 0.000 -12.188 -0.059 -3.153
SAS C1 C CR6 0.000 -10.351 -0.166 -4.137
SAS N1 N NRD6 0.000 -9.150 -0.724 -4.119
SAS C5 C CR16 0.000 -8.248 -0.452 -5.043
SAS H5 H H 0.000 -7.279 -0.934 -5.002
SAS C4 C CR16 0.000 -8.523 0.439 -6.061
SAS H4 H H 0.000 -7.775 0.658 -6.812
SAS C3 C CR16 0.000 -9.768 1.051 -6.111
SAS H3 H H 0.000 -10.008 1.754 -6.899
SAS C2 C CR16 0.000 -10.695 0.741 -5.133
SAS H2 H H 0.000 -11.676 1.200 -5.142
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
SAS O5 n/a C18 START
SAS C18 O5 C14 .
SAS O4 C18 . .
SAS C14 C18 C15 .
SAS C13 C14 H13 .
SAS H13 C13 . .
SAS C15 C14 C16 .
SAS O3 C15 HO3 .
SAS HO3 O3 . .
SAS C16 C15 C17 .
SAS H16 C16 . .
SAS C17 C16 C12 .
SAS H17 C17 . .
SAS C12 C17 N4 .
SAS N4 C12 N3 .
SAS N3 N4 C9 .
SAS C9 N3 C10 .
SAS C8 C9 C7 .
SAS H8 C8 . .
SAS C7 C8 H7 .
SAS H7 C7 . .
SAS C10 C9 C11 .
SAS H10 C10 . .
SAS C11 C10 C6 .
SAS H11 C11 . .
SAS C6 C11 S1 .
SAS S1 C6 N2 .
SAS O1 S1 . .
SAS O2 S1 . .
SAS N2 S1 C1 .
SAS HN2 N2 . .
SAS C1 N2 N1 .
SAS N1 C1 C5 .
SAS C5 N1 C4 .
SAS H5 C5 . .
SAS C4 C5 C3 .
SAS H4 C4 . .
SAS C3 C4 C2 .
SAS H3 C3 . .
SAS C2 C3 H2 .
SAS H2 C2 . END
SAS C1 C2 . ADD
SAS C6 C7 . ADD
SAS C12 C13 . 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
SAS C1 C2 single 1.390 0.020
SAS N1 C1 double 1.350 0.020
SAS C1 N2 single 1.350 0.020
SAS C2 C3 double 1.390 0.020
SAS H2 C2 single 1.083 0.020
SAS C3 C4 single 1.390 0.020
SAS H3 C3 single 1.083 0.020
SAS C4 C5 double 1.390 0.020
SAS H4 C4 single 1.083 0.020
SAS C5 N1 single 1.337 0.020
SAS H5 C5 single 1.083 0.020
SAS N2 S1 single 1.600 0.020
SAS HN2 N2 single 1.010 0.020
SAS O1 S1 double 1.436 0.020
SAS O2 S1 double 1.436 0.020
SAS S1 C6 single 1.595 0.020
SAS C6 C7 double 1.390 0.020
SAS C6 C11 single 1.390 0.020
SAS C7 C8 single 1.390 0.020
SAS H7 C7 single 1.083 0.020
SAS C8 C9 double 1.390 0.020
SAS H8 C8 single 1.083 0.020
SAS C10 C9 single 1.390 0.020
SAS C9 N3 single 1.400 0.020
SAS C11 C10 double 1.390 0.020
SAS H10 C10 single 1.083 0.020
SAS H11 C11 single 1.083 0.020
SAS N3 N4 double 1.240 0.020
SAS N4 C12 single 1.400 0.020
SAS C12 C13 single 1.390 0.020
SAS C12 C17 double 1.390 0.020
SAS C13 C14 double 1.390 0.020
SAS H13 C13 single 1.083 0.020
SAS C15 C14 single 1.487 0.020
SAS C14 C18 single 1.500 0.020
SAS C16 C15 double 1.390 0.020
SAS O3 C15 single 1.362 0.020
SAS C17 C16 single 1.390 0.020
SAS H16 C16 single 1.083 0.020
SAS H17 C17 single 1.083 0.020
SAS O4 C18 deloc 1.250 0.020
SAS C18 O5 deloc 1.250 0.020
SAS HO3 O3 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
SAS O5 C18 O4 123.000 3.000
SAS O5 C18 C14 120.000 3.000
SAS O4 C18 C14 120.000 3.000
SAS C18 C14 C13 120.000 3.000
SAS C18 C14 C15 120.000 3.000
SAS C13 C14 C15 120.000 3.000
SAS C14 C13 H13 120.000 3.000
SAS C14 C13 C12 120.000 3.000
SAS H13 C13 C12 120.000 3.000
SAS C14 C15 O3 120.000 3.000
SAS C14 C15 C16 120.000 3.000
SAS O3 C15 C16 120.000 3.000
SAS C15 O3 HO3 109.470 3.000
SAS C15 C16 H16 120.000 3.000
SAS C15 C16 C17 120.000 3.000
SAS H16 C16 C17 120.000 3.000
SAS C16 C17 H17 120.000 3.000
SAS C16 C17 C12 120.000 3.000
SAS H17 C17 C12 120.000 3.000
SAS C17 C12 N4 120.000 3.000
SAS C17 C12 C13 120.000 3.000
SAS N4 C12 C13 120.000 3.000
SAS C12 N4 N3 120.000 3.000
SAS N4 N3 C9 120.000 3.000
SAS N3 C9 C8 120.000 3.000
SAS N3 C9 C10 120.000 3.000
SAS C8 C9 C10 120.000 3.000
SAS C9 C8 H8 120.000 3.000
SAS C9 C8 C7 120.000 3.000
SAS H8 C8 C7 120.000 3.000
SAS C8 C7 H7 120.000 3.000
SAS C8 C7 C6 120.000 3.000
SAS H7 C7 C6 120.000 3.000
SAS C9 C10 H10 120.000 3.000
SAS C9 C10 C11 120.000 3.000
SAS H10 C10 C11 120.000 3.000
SAS C10 C11 H11 120.000 3.000
SAS C10 C11 C6 120.000 3.000
SAS H11 C11 C6 120.000 3.000
SAS C11 C6 S1 120.000 3.000
SAS C11 C6 C7 120.000 3.000
SAS S1 C6 C7 120.000 3.000
SAS C6 S1 O1 109.500 3.000
SAS C6 S1 O2 109.500 3.000
SAS C6 S1 N2 109.500 3.000
SAS O1 S1 O2 109.500 3.000
SAS O1 S1 N2 109.500 3.000
SAS O2 S1 N2 109.500 3.000
SAS S1 N2 HN2 120.000 3.000
SAS S1 N2 C1 120.000 3.000
SAS HN2 N2 C1 120.000 3.000
SAS N2 C1 N1 120.000 3.000
SAS N2 C1 C2 120.000 3.000
SAS N1 C1 C2 120.000 3.000
SAS C1 N1 C5 120.000 3.000
SAS N1 C5 H5 120.000 3.000
SAS N1 C5 C4 120.000 3.000
SAS H5 C5 C4 120.000 3.000
SAS C5 C4 H4 120.000 3.000
SAS C5 C4 C3 120.000 3.000
SAS H4 C4 C3 120.000 3.000
SAS C4 C3 H3 120.000 3.000
SAS C4 C3 C2 120.000 3.000
SAS H3 C3 C2 120.000 3.000
SAS C3 C2 H2 120.000 3.000
SAS C3 C2 C1 120.000 3.000
SAS 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
SAS var_1 O5 C18 C14 C15 179.780 20.000 1
SAS CONST_1 C18 C14 C13 C12 180.000 0.000 0
SAS CONST_2 C18 C14 C15 C16 180.000 0.000 0
SAS var_2 C14 C15 O3 HO3 -90.572 20.000 1
SAS CONST_3 C14 C15 C16 C17 0.000 0.000 0
SAS CONST_4 C15 C16 C17 C12 0.000 0.000 0
SAS CONST_5 C16 C17 C12 N4 180.000 0.000 0
SAS CONST_6 C17 C12 C13 C14 0.000 0.000 0
SAS var_3 C17 C12 N4 N3 -0.139 20.000 1
SAS CONST_7 C12 N4 N3 C9 -179.902 0.000 0
SAS var_4 N4 N3 C9 C10 -0.314 20.000 1
SAS CONST_8 N3 C9 C8 C7 180.000 0.000 0
SAS CONST_9 C9 C8 C7 C6 0.000 0.000 0
SAS CONST_10 N3 C9 C10 C11 180.000 0.000 0
SAS CONST_11 C9 C10 C11 C6 0.000 0.000 0
SAS CONST_12 C10 C11 C6 S1 180.000 0.000 0
SAS CONST_13 C11 C6 C7 C8 0.000 0.000 0
SAS var_5 C11 C6 S1 N2 -90.008 20.000 1
SAS var_6 C6 S1 N2 C1 60.014 20.000 1
SAS var_7 S1 N2 C1 N1 -0.285 20.000 1
SAS CONST_14 N2 C1 C2 C3 180.000 0.000 0
SAS CONST_15 N2 C1 N1 C5 180.000 0.000 0
SAS CONST_16 C1 N1 C5 C4 0.000 0.000 0
SAS CONST_17 N1 C5 C4 C3 0.000 0.000 0
SAS CONST_18 C5 C4 C3 C2 0.000 0.000 0
SAS CONST_19 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
SAS chir_01 S1 N2 O1 O2 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
SAS plan-1 C1 0.020
SAS plan-1 C2 0.020
SAS plan-1 N1 0.020
SAS plan-1 N2 0.020
SAS plan-1 C3 0.020
SAS plan-1 C4 0.020
SAS plan-1 C5 0.020
SAS plan-1 H2 0.020
SAS plan-1 H3 0.020
SAS plan-1 H4 0.020
SAS plan-1 H5 0.020
SAS plan-1 HN2 0.020
SAS plan-2 N2 0.020
SAS plan-2 C1 0.020
SAS plan-2 S1 0.020
SAS plan-2 HN2 0.020
SAS plan-3 C6 0.020
SAS plan-3 S1 0.020
SAS plan-3 C7 0.020
SAS plan-3 C11 0.020
SAS plan-3 C8 0.020
SAS plan-3 C9 0.020
SAS plan-3 C10 0.020
SAS plan-3 H7 0.020
SAS plan-3 H8 0.020
SAS plan-3 N3 0.020
SAS plan-3 H10 0.020
SAS plan-3 H11 0.020
SAS plan-4 N3 0.020
SAS plan-4 C9 0.020
SAS plan-4 N4 0.020
SAS plan-4 C12 0.020
SAS plan-5 C12 0.020
SAS plan-5 N4 0.020
SAS plan-5 C13 0.020
SAS plan-5 C17 0.020
SAS plan-5 C14 0.020
SAS plan-5 C15 0.020
SAS plan-5 C16 0.020
SAS plan-5 H13 0.020
SAS plan-5 C18 0.020
SAS plan-5 O3 0.020
SAS plan-5 H16 0.020
SAS plan-5 H17 0.020
SAS plan-6 C18 0.020
SAS plan-6 C14 0.020
SAS plan-6 O4 0.020
SAS plan-6 O5 0.020
# ------------------------------------------------------
|
