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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
SS3 SS3 '(2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL' non-polymer 49 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SS3
#
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
SS3 N4 N NH2 0.000 0.000 0.000 0.000
SS3 H4N1 H H 0.000 0.142 1.003 -0.006
SS3 H4N2 H H 0.000 0.190 -0.524 0.846
SS3 C23 C CH1 0.000 -0.477 -0.689 -1.207
SS3 H23 H H 0.000 -0.625 0.044 -2.013
SS3 C25 C CH2 0.000 0.559 -1.726 -1.644
SS3 H251 H H 0.000 0.166 -2.299 -2.487
SS3 H252 H H 0.000 0.770 -2.402 -0.813
SS3 C17 C CR6 0.000 1.828 -1.026 -2.059
SS3 C16 C CR16 0.000 2.003 -0.637 -3.374
SS3 H16 H H 0.000 1.230 -0.836 -4.105
SS3 C26 C CR16 0.000 3.167 0.005 -3.755
SS3 H26 H H 0.000 3.303 0.314 -4.784
SS3 C15 C CR16 0.000 4.156 0.253 -2.822
SS3 H15 H H 0.000 5.071 0.750 -3.122
SS3 C14 C CR16 0.000 3.979 -0.132 -1.507
SS3 H14 H H 0.000 4.752 0.068 -0.775
SS3 C13 C CR16 0.000 2.815 -0.775 -1.125
SS3 H13 H H 0.000 2.677 -1.080 -0.095
SS3 C24 C CH2 0.000 -1.803 -1.388 -0.904
SS3 H241 H H 0.000 -1.676 -2.052 -0.046
SS3 H242 H H 0.000 -2.111 -1.973 -1.773
SS3 O1 O O2 0.000 -2.801 -0.410 -0.608
SS3 C22 C CR6 0.000 -4.047 -0.868 -0.315
SS3 C18 C CR16 0.000 -4.312 -2.230 -0.311
SS3 H18 H H 0.000 -3.517 -2.928 -0.543
SS3 C21 C CR16 0.000 -5.071 0.022 -0.017
SS3 H21 H H 0.000 -4.895 1.091 -0.012
SS3 C20 C CR6 0.000 -6.334 -0.497 0.277
SS3 C19 C CR16 0.000 -6.517 -1.878 0.259
SS3 H19 H H 0.000 -7.492 -2.292 0.485
SS3 N3 N NRD6 0.000 -5.517 -2.686 -0.029
SS3 C1 C CR6 0.000 -7.464 0.409 0.601
SS3 C6 C CR16 0.000 -7.266 1.794 0.615
SS3 H6 H H 0.000 -6.287 2.197 0.388
SS3 C5 C CR16 0.000 -8.292 2.642 0.911
SS3 H5 H H 0.000 -8.125 3.712 0.917
SS3 C2 C CR16 0.000 -8.712 -0.121 0.893
SS3 H2 H H 0.000 -8.866 -1.193 0.885
SS3 C3 C CR56 0.000 -9.769 0.741 1.197
SS3 C8 C CR5 0.000 -11.173 0.538 1.540
SS3 C9 C CH3 0.000 -11.877 -0.790 1.656
SS3 H9C3 H H 0.000 -11.185 -1.530 1.964
SS3 H9C2 H H 0.000 -12.655 -0.715 2.370
SS3 H9C1 H H 0.000 -12.284 -1.056 0.716
SS3 C4 C CR56 0.000 -9.556 2.134 1.207
SS3 N5 N NR15 0.000 -10.755 2.712 1.534
SS3 HA H H 0.000 -10.927 3.734 1.623
SS3 N1 N NRD5 0.000 -11.710 1.709 1.728
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
SS3 N4 n/a C23 START
SS3 H4N1 N4 . .
SS3 H4N2 N4 . .
SS3 C23 N4 C24 .
SS3 H23 C23 . .
SS3 C25 C23 C17 .
SS3 H251 C25 . .
SS3 H252 C25 . .
SS3 C17 C25 C16 .
SS3 C16 C17 C26 .
SS3 H16 C16 . .
SS3 C26 C16 C15 .
SS3 H26 C26 . .
SS3 C15 C26 C14 .
SS3 H15 C15 . .
SS3 C14 C15 C13 .
SS3 H14 C14 . .
SS3 C13 C14 H13 .
SS3 H13 C13 . .
SS3 C24 C23 O1 .
SS3 H241 C24 . .
SS3 H242 C24 . .
SS3 O1 C24 C22 .
SS3 C22 O1 C21 .
SS3 C18 C22 H18 .
SS3 H18 C18 . .
SS3 C21 C22 C20 .
SS3 H21 C21 . .
SS3 C20 C21 C1 .
SS3 C19 C20 N3 .
SS3 H19 C19 . .
SS3 N3 C19 . .
SS3 C1 C20 C2 .
SS3 C6 C1 C5 .
SS3 H6 C6 . .
SS3 C5 C6 H5 .
SS3 H5 C5 . .
SS3 C2 C1 C3 .
SS3 H2 C2 . .
SS3 C3 C2 C4 .
SS3 C8 C3 C9 .
SS3 C9 C8 H9C1 .
SS3 H9C3 C9 . .
SS3 H9C2 C9 . .
SS3 H9C1 C9 . .
SS3 C4 C3 N5 .
SS3 N5 C4 N1 .
SS3 HA N5 . .
SS3 N1 N5 . END
SS3 N1 C8 . ADD
SS3 N3 C18 . ADD
SS3 C4 C5 . ADD
SS3 C13 C17 . 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
SS3 N1 C8 double 1.350 0.020
SS3 N1 N5 single 1.402 0.020
SS3 N3 C19 single 1.337 0.020
SS3 C4 C3 single 1.490 0.020
SS3 C4 C5 double 1.390 0.020
SS3 C5 C6 single 1.390 0.020
SS3 C6 C1 double 1.390 0.020
SS3 C8 C3 single 1.490 0.020
SS3 C13 C17 single 1.390 0.020
SS3 C14 C15 single 1.390 0.020
SS3 C15 C26 double 1.390 0.020
SS3 C9 C8 single 1.506 0.020
SS3 C17 C25 single 1.511 0.020
SS3 C1 C20 single 1.487 0.020
SS3 C20 C21 single 1.390 0.020
SS3 C21 C22 double 1.390 0.020
SS3 O1 C24 single 1.426 0.020
SS3 C2 C1 single 1.390 0.020
SS3 C3 C2 double 1.390 0.020
SS3 N5 C4 single 1.340 0.020
SS3 C13 C14 double 1.390 0.020
SS3 C16 C17 double 1.390 0.020
SS3 C18 C22 single 1.390 0.020
SS3 N3 C18 double 1.337 0.020
SS3 C19 C20 double 1.390 0.020
SS3 C26 C16 single 1.390 0.020
SS3 C22 O1 single 1.370 0.020
SS3 C24 C23 single 1.524 0.020
SS3 C25 C23 single 1.524 0.020
SS3 C23 N4 single 1.450 0.020
SS3 H2 C2 single 1.083 0.020
SS3 H5 C5 single 1.083 0.020
SS3 HA N5 single 1.040 0.020
SS3 H9C1 C9 single 1.059 0.020
SS3 H9C2 C9 single 1.059 0.020
SS3 H9C3 C9 single 1.059 0.020
SS3 H6 C6 single 1.083 0.020
SS3 H21 C21 single 1.083 0.020
SS3 H19 C19 single 1.083 0.020
SS3 H18 C18 single 1.083 0.020
SS3 H241 C24 single 1.092 0.020
SS3 H242 C24 single 1.092 0.020
SS3 H23 C23 single 1.099 0.020
SS3 H251 C25 single 1.092 0.020
SS3 H252 C25 single 1.092 0.020
SS3 H4N1 N4 single 1.010 0.020
SS3 H4N2 N4 single 1.010 0.020
SS3 H13 C13 single 1.083 0.020
SS3 H16 C16 single 1.083 0.020
SS3 H14 C14 single 1.083 0.020
SS3 H26 C26 single 1.083 0.020
SS3 H15 C15 single 1.083 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
SS3 H4N1 N4 H4N2 120.000 3.000
SS3 H4N1 N4 C23 120.000 3.000
SS3 H4N2 N4 C23 120.000 3.000
SS3 N4 C23 H23 109.470 3.000
SS3 N4 C23 C25 109.470 3.000
SS3 N4 C23 C24 109.470 3.000
SS3 H23 C23 C25 108.340 3.000
SS3 H23 C23 C24 108.340 3.000
SS3 C25 C23 C24 109.470 3.000
SS3 C23 C25 H251 109.470 3.000
SS3 C23 C25 H252 109.470 3.000
SS3 C23 C25 C17 109.470 3.000
SS3 H251 C25 H252 107.900 3.000
SS3 H251 C25 C17 109.470 3.000
SS3 H252 C25 C17 109.470 3.000
SS3 C25 C17 C16 120.000 3.000
SS3 C25 C17 C13 120.000 3.000
SS3 C16 C17 C13 120.000 3.000
SS3 C17 C16 H16 120.000 3.000
SS3 C17 C16 C26 120.000 3.000
SS3 H16 C16 C26 120.000 3.000
SS3 C16 C26 H26 120.000 3.000
SS3 C16 C26 C15 120.000 3.000
SS3 H26 C26 C15 120.000 3.000
SS3 C26 C15 H15 120.000 3.000
SS3 C26 C15 C14 120.000 3.000
SS3 H15 C15 C14 120.000 3.000
SS3 C15 C14 H14 120.000 3.000
SS3 C15 C14 C13 120.000 3.000
SS3 H14 C14 C13 120.000 3.000
SS3 C14 C13 H13 120.000 3.000
SS3 C14 C13 C17 120.000 3.000
SS3 H13 C13 C17 120.000 3.000
SS3 C23 C24 H241 109.470 3.000
SS3 C23 C24 H242 109.470 3.000
SS3 C23 C24 O1 109.470 3.000
SS3 H241 C24 H242 107.900 3.000
SS3 H241 C24 O1 109.470 3.000
SS3 H242 C24 O1 109.470 3.000
SS3 C24 O1 C22 120.000 3.000
SS3 O1 C22 C18 120.000 3.000
SS3 O1 C22 C21 120.000 3.000
SS3 C18 C22 C21 120.000 3.000
SS3 C22 C18 H18 120.000 3.000
SS3 C22 C18 N3 120.000 3.000
SS3 H18 C18 N3 120.000 3.000
SS3 C22 C21 H21 120.000 3.000
SS3 C22 C21 C20 120.000 3.000
SS3 H21 C21 C20 120.000 3.000
SS3 C21 C20 C19 120.000 3.000
SS3 C21 C20 C1 120.000 3.000
SS3 C19 C20 C1 120.000 3.000
SS3 C20 C19 H19 120.000 3.000
SS3 C20 C19 N3 120.000 3.000
SS3 H19 C19 N3 120.000 3.000
SS3 C19 N3 C18 120.000 3.000
SS3 C20 C1 C6 120.000 3.000
SS3 C20 C1 C2 120.000 3.000
SS3 C6 C1 C2 120.000 3.000
SS3 C1 C6 H6 120.000 3.000
SS3 C1 C6 C5 120.000 3.000
SS3 H6 C6 C5 120.000 3.000
SS3 C6 C5 H5 120.000 3.000
SS3 C6 C5 C4 120.000 3.000
SS3 H5 C5 C4 120.000 3.000
SS3 C1 C2 H2 120.000 3.000
SS3 C1 C2 C3 120.000 3.000
SS3 H2 C2 C3 120.000 3.000
SS3 C2 C3 C8 126.000 3.000
SS3 C2 C3 C4 120.000 3.000
SS3 C8 C3 C4 108.000 3.000
SS3 C3 C8 C9 108.000 3.000
SS3 C3 C8 N1 108.000 3.000
SS3 C9 C8 N1 126.000 3.000
SS3 C8 C9 H9C3 109.470 3.000
SS3 C8 C9 H9C2 109.470 3.000
SS3 C8 C9 H9C1 109.470 3.000
SS3 H9C3 C9 H9C2 109.470 3.000
SS3 H9C3 C9 H9C1 109.470 3.000
SS3 H9C2 C9 H9C1 109.470 3.000
SS3 C3 C4 N5 108.000 3.000
SS3 C3 C4 C5 120.000 3.000
SS3 N5 C4 C5 132.000 3.000
SS3 C4 N5 HA 126.000 3.000
SS3 C4 N5 N1 108.000 3.000
SS3 HA N5 N1 108.000 3.000
SS3 N5 N1 C8 108.000 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
SS3 var_1 H4N2 N4 C23 C24 59.995 20.000 1
SS3 var_2 N4 C23 C25 C17 -64.967 20.000 3
SS3 var_3 C23 C25 C17 C16 -90.051 20.000 2
SS3 CONST_1 C25 C17 C16 C26 180.000 0.000 0
SS3 CONST_2 C17 C16 C26 C15 0.000 0.000 0
SS3 CONST_3 C16 C26 C15 C14 0.000 0.000 0
SS3 CONST_4 C26 C15 C14 C13 0.000 0.000 0
SS3 CONST_5 C15 C14 C13 C17 0.000 0.000 0
SS3 CONST_6 C14 C13 C17 C25 180.000 0.000 0
SS3 var_4 N4 C23 C24 O1 64.996 20.000 3
SS3 var_5 C23 C24 O1 C22 179.989 20.000 1
SS3 var_6 C24 O1 C22 C21 -179.977 20.000 1
SS3 CONST_7 O1 C22 C18 N3 180.000 0.000 0
SS3 CONST_8 O1 C22 C21 C20 180.000 0.000 0
SS3 CONST_9 C22 C21 C20 C1 180.000 0.000 0
SS3 CONST_10 C21 C20 C19 N3 0.000 0.000 0
SS3 CONST_11 C20 C19 N3 C18 0.000 0.000 0
SS3 CONST_12 C19 N3 C18 C22 0.000 0.000 0
SS3 CONST_13 C21 C20 C1 C2 180.000 0.000 0
SS3 CONST_14 C20 C1 C6 C5 180.000 0.000 0
SS3 CONST_15 C1 C6 C5 C4 0.000 0.000 0
SS3 CONST_16 C20 C1 C2 C3 180.000 0.000 0
SS3 CONST_17 C1 C2 C3 C4 0.000 0.000 0
SS3 CONST_18 C2 C3 C8 C9 0.000 0.000 0
SS3 var_7 C3 C8 C9 H9C1 -89.945 20.000 1
SS3 CONST_19 C2 C3 C4 N5 180.000 0.000 0
SS3 CONST_20 C3 C4 C5 C6 0.000 0.000 0
SS3 CONST_21 C3 C4 N5 N1 0.000 0.000 0
SS3 CONST_22 C4 N5 N1 C8 0.000 0.000 0
SS3 CONST_23 N5 N1 C8 C3 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
SS3 chir_01 C23 C24 C25 N4 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
SS3 plan-1 N1 0.020
SS3 plan-1 C8 0.020
SS3 plan-1 N5 0.020
SS3 plan-1 C9 0.020
SS3 plan-1 C3 0.020
SS3 plan-1 C4 0.020
SS3 plan-1 C2 0.020
SS3 plan-1 HA 0.020
SS3 plan-1 C5 0.020
SS3 plan-1 C6 0.020
SS3 plan-1 C1 0.020
SS3 plan-1 H5 0.020
SS3 plan-1 H6 0.020
SS3 plan-1 C20 0.020
SS3 plan-1 H2 0.020
SS3 plan-2 N3 0.020
SS3 plan-2 C18 0.020
SS3 plan-2 C19 0.020
SS3 plan-2 C20 0.020
SS3 plan-2 C21 0.020
SS3 plan-2 C22 0.020
SS3 plan-2 C1 0.020
SS3 plan-2 H21 0.020
SS3 plan-2 O1 0.020
SS3 plan-2 H18 0.020
SS3 plan-2 H19 0.020
SS3 plan-3 C13 0.020
SS3 plan-3 C17 0.020
SS3 plan-3 C14 0.020
SS3 plan-3 H13 0.020
SS3 plan-3 C15 0.020
SS3 plan-3 C16 0.020
SS3 plan-3 C26 0.020
SS3 plan-3 H15 0.020
SS3 plan-3 C25 0.020
SS3 plan-3 H14 0.020
SS3 plan-3 H16 0.020
SS3 plan-3 H26 0.020
SS3 plan-4 N4 0.020
SS3 plan-4 C23 0.020
SS3 plan-4 H4N1 0.020
SS3 plan-4 H4N2 0.020
# ------------------------------------------------------
|
