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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
SS4 SS4 '3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,' non-polymer 49 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SS4
#
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
SS4 BR1 BR BR 0.000 0.000 0.000 0.000
SS4 C15 C CR6 0.000 -1.757 -0.699 0.014
SS4 C14 C CR16 0.000 -2.349 -1.060 1.210
SS4 H14 H H 0.000 -1.806 -0.942 2.139
SS4 C13 C CR16 0.000 -3.634 -1.570 1.220
SS4 H13 H H 0.000 -4.097 -1.854 2.157
SS4 C26 C CR16 0.000 -2.452 -0.847 -1.173
SS4 H26 H H 0.000 -1.989 -0.564 -2.111
SS4 C16 C CR16 0.000 -3.737 -1.357 -1.163
SS4 H16 H H 0.000 -4.281 -1.473 -2.092
SS4 C17 C CR6 0.000 -4.328 -1.719 0.033
SS4 C25 C CH2 0.000 -5.728 -2.275 0.044
SS4 H251 H H 0.000 -5.838 -2.966 0.882
SS4 H252 H H 0.000 -5.915 -2.807 -0.892
SS4 C10 C CH1 0.000 -6.731 -1.130 0.190
SS4 H10 H H 0.000 -6.560 -0.390 -0.604
SS4 N4 N NH2 0.000 -6.557 -0.490 1.501
SS4 H4N2 H H 0.000 -6.315 0.492 1.562
SS4 H4N1 H H 0.000 -6.677 -1.027 2.352
SS4 C24 C CH2 0.000 -8.153 -1.680 0.076
SS4 H241 H H 0.000 -8.353 -2.348 0.917
SS4 H242 H H 0.000 -8.255 -2.234 -0.859
SS4 O1 O O2 0.000 -9.086 -0.598 0.095
SS4 C22 C CR6 0.000 -10.405 -0.917 0.002
SS4 C18 C CR16 0.000 -10.800 -2.243 -0.106
SS4 H18 H H 0.000 -10.050 -3.025 -0.115
SS4 C21 C CR16 0.000 -11.372 0.080 0.014
SS4 H21 H H 0.000 -11.094 1.123 0.098
SS4 C20 C CR6 0.000 -12.712 -0.298 -0.085
SS4 C19 C CR16 0.000 -13.026 -1.652 -0.191
SS4 H19 H H 0.000 -14.062 -1.958 -0.268
SS4 N3 N NRD6 0.000 -12.076 -2.564 -0.198
SS4 C1 C CR6 0.000 -13.786 0.726 -0.077
SS4 C6 C CR16 0.000 -13.457 2.082 0.030
SS4 H6 H H 0.000 -12.417 2.376 0.106
SS4 C5 C CR16 0.000 -14.430 3.036 0.041
SS4 HA H H 0.000 -14.161 4.082 0.126
SS4 C2 C CR16 0.000 -15.113 0.336 -0.176
SS4 H2 H H 0.000 -15.369 -0.713 -0.259
SS4 C3 C CR56 0.000 -16.117 1.308 -0.167
SS4 C8 C CR5 0.000 -17.573 1.260 -0.249
SS4 C9 C CH3 0.000 -18.415 0.016 -0.378
SS4 H9C3 H H 0.000 -17.924 -0.794 0.096
SS4 H9C2 H H 0.000 -19.355 0.176 0.082
SS4 H9C1 H H 0.000 -18.557 -0.210 -1.403
SS4 C4 C CR56 0.000 -15.771 2.669 -0.058
SS4 N5 N NR15 0.000 -16.946 3.376 -0.076
SS4 H5 H H 0.000 -17.028 4.411 -0.012
SS4 N1 N NRD5 0.000 -18.016 2.483 -0.193
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
SS4 BR1 n/a C15 START
SS4 C15 BR1 C26 .
SS4 C14 C15 C13 .
SS4 H14 C14 . .
SS4 C13 C14 H13 .
SS4 H13 C13 . .
SS4 C26 C15 C16 .
SS4 H26 C26 . .
SS4 C16 C26 C17 .
SS4 H16 C16 . .
SS4 C17 C16 C25 .
SS4 C25 C17 C10 .
SS4 H251 C25 . .
SS4 H252 C25 . .
SS4 C10 C25 C24 .
SS4 H10 C10 . .
SS4 N4 C10 H4N1 .
SS4 H4N2 N4 . .
SS4 H4N1 N4 . .
SS4 C24 C10 O1 .
SS4 H241 C24 . .
SS4 H242 C24 . .
SS4 O1 C24 C22 .
SS4 C22 O1 C21 .
SS4 C18 C22 H18 .
SS4 H18 C18 . .
SS4 C21 C22 C20 .
SS4 H21 C21 . .
SS4 C20 C21 C1 .
SS4 C19 C20 N3 .
SS4 H19 C19 . .
SS4 N3 C19 . .
SS4 C1 C20 C2 .
SS4 C6 C1 C5 .
SS4 H6 C6 . .
SS4 C5 C6 HA .
SS4 HA C5 . .
SS4 C2 C1 C3 .
SS4 H2 C2 . .
SS4 C3 C2 C4 .
SS4 C8 C3 C9 .
SS4 C9 C8 H9C1 .
SS4 H9C3 C9 . .
SS4 H9C2 C9 . .
SS4 H9C1 C9 . .
SS4 C4 C3 N5 .
SS4 N5 C4 N1 .
SS4 H5 N5 . .
SS4 N1 N5 . END
SS4 N1 C8 . ADD
SS4 N3 C18 . ADD
SS4 C4 C5 . ADD
SS4 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
SS4 N1 C8 double 1.350 0.020
SS4 N1 N5 single 1.402 0.020
SS4 N3 C18 single 1.337 0.020
SS4 N3 C19 double 1.337 0.020
SS4 C4 C5 single 1.390 0.020
SS4 C4 C3 double 1.490 0.020
SS4 N5 C4 single 1.340 0.020
SS4 C5 C6 double 1.390 0.020
SS4 HA C5 single 1.083 0.020
SS4 C6 C1 single 1.390 0.020
SS4 H6 C6 single 1.083 0.020
SS4 C9 C8 single 1.506 0.020
SS4 C8 C3 single 1.490 0.020
SS4 C13 C17 single 1.390 0.020
SS4 C13 C14 double 1.390 0.020
SS4 H13 C13 single 1.083 0.020
SS4 C14 C15 single 1.390 0.020
SS4 C26 C15 double 1.390 0.020
SS4 C15 BR1 single 1.890 0.020
SS4 H9C1 C9 single 1.059 0.020
SS4 H9C2 C9 single 1.059 0.020
SS4 H9C3 C9 single 1.059 0.020
SS4 C17 C16 double 1.390 0.020
SS4 C25 C17 single 1.511 0.020
SS4 C20 C21 double 1.390 0.020
SS4 C1 C20 single 1.487 0.020
SS4 C19 C20 single 1.390 0.020
SS4 C21 C22 single 1.390 0.020
SS4 H21 C21 single 1.083 0.020
SS4 C18 C22 double 1.390 0.020
SS4 C22 O1 single 1.370 0.020
SS4 O1 C24 single 1.426 0.020
SS4 C24 C10 single 1.524 0.020
SS4 H241 C24 single 1.092 0.020
SS4 H242 C24 single 1.092 0.020
SS4 C2 C1 double 1.390 0.020
SS4 C3 C2 single 1.390 0.020
SS4 H2 C2 single 1.083 0.020
SS4 H5 N5 single 1.040 0.020
SS4 H14 C14 single 1.083 0.020
SS4 C16 C26 single 1.390 0.020
SS4 H16 C16 single 1.083 0.020
SS4 H18 C18 single 1.083 0.020
SS4 H19 C19 single 1.083 0.020
SS4 H26 C26 single 1.083 0.020
SS4 C10 C25 single 1.524 0.020
SS4 N4 C10 single 1.450 0.020
SS4 H10 C10 single 1.099 0.020
SS4 H251 C25 single 1.092 0.020
SS4 H252 C25 single 1.092 0.020
SS4 H4N1 N4 single 1.010 0.020
SS4 H4N2 N4 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
SS4 BR1 C15 C14 120.000 3.000
SS4 BR1 C15 C26 120.000 3.000
SS4 C14 C15 C26 120.000 3.000
SS4 C15 C14 H14 120.000 3.000
SS4 C15 C14 C13 120.000 3.000
SS4 H14 C14 C13 120.000 3.000
SS4 C14 C13 H13 120.000 3.000
SS4 C14 C13 C17 120.000 3.000
SS4 H13 C13 C17 120.000 3.000
SS4 C15 C26 H26 120.000 3.000
SS4 C15 C26 C16 120.000 3.000
SS4 H26 C26 C16 120.000 3.000
SS4 C26 C16 H16 120.000 3.000
SS4 C26 C16 C17 120.000 3.000
SS4 H16 C16 C17 120.000 3.000
SS4 C16 C17 C25 120.000 3.000
SS4 C16 C17 C13 120.000 3.000
SS4 C25 C17 C13 120.000 3.000
SS4 C17 C25 H251 109.470 3.000
SS4 C17 C25 H252 109.470 3.000
SS4 C17 C25 C10 109.470 3.000
SS4 H251 C25 H252 107.900 3.000
SS4 H251 C25 C10 109.470 3.000
SS4 H252 C25 C10 109.470 3.000
SS4 C25 C10 H10 108.340 3.000
SS4 C25 C10 N4 109.470 3.000
SS4 C25 C10 C24 109.470 3.000
SS4 H10 C10 N4 109.470 3.000
SS4 H10 C10 C24 108.340 3.000
SS4 N4 C10 C24 109.470 3.000
SS4 C10 N4 H4N2 120.000 3.000
SS4 C10 N4 H4N1 120.000 3.000
SS4 H4N2 N4 H4N1 120.000 3.000
SS4 C10 C24 H241 109.470 3.000
SS4 C10 C24 H242 109.470 3.000
SS4 C10 C24 O1 109.470 3.000
SS4 H241 C24 H242 107.900 3.000
SS4 H241 C24 O1 109.470 3.000
SS4 H242 C24 O1 109.470 3.000
SS4 C24 O1 C22 120.000 3.000
SS4 O1 C22 C18 120.000 3.000
SS4 O1 C22 C21 120.000 3.000
SS4 C18 C22 C21 120.000 3.000
SS4 C22 C18 H18 120.000 3.000
SS4 C22 C18 N3 120.000 3.000
SS4 H18 C18 N3 120.000 3.000
SS4 C22 C21 H21 120.000 3.000
SS4 C22 C21 C20 120.000 3.000
SS4 H21 C21 C20 120.000 3.000
SS4 C21 C20 C19 120.000 3.000
SS4 C21 C20 C1 120.000 3.000
SS4 C19 C20 C1 120.000 3.000
SS4 C20 C19 H19 120.000 3.000
SS4 C20 C19 N3 120.000 3.000
SS4 H19 C19 N3 120.000 3.000
SS4 C19 N3 C18 120.000 3.000
SS4 C20 C1 C6 120.000 3.000
SS4 C20 C1 C2 120.000 3.000
SS4 C6 C1 C2 120.000 3.000
SS4 C1 C6 H6 120.000 3.000
SS4 C1 C6 C5 120.000 3.000
SS4 H6 C6 C5 120.000 3.000
SS4 C6 C5 HA 120.000 3.000
SS4 C6 C5 C4 120.000 3.000
SS4 HA C5 C4 120.000 3.000
SS4 C1 C2 H2 120.000 3.000
SS4 C1 C2 C3 120.000 3.000
SS4 H2 C2 C3 120.000 3.000
SS4 C2 C3 C8 126.000 3.000
SS4 C2 C3 C4 120.000 3.000
SS4 C8 C3 C4 108.000 3.000
SS4 C3 C8 C9 108.000 3.000
SS4 C3 C8 N1 108.000 3.000
SS4 C9 C8 N1 126.000 3.000
SS4 C8 C9 H9C3 109.470 3.000
SS4 C8 C9 H9C2 109.470 3.000
SS4 C8 C9 H9C1 109.470 3.000
SS4 H9C3 C9 H9C2 109.470 3.000
SS4 H9C3 C9 H9C1 109.470 3.000
SS4 H9C2 C9 H9C1 109.470 3.000
SS4 C3 C4 N5 108.000 3.000
SS4 C3 C4 C5 120.000 3.000
SS4 N5 C4 C5 132.000 3.000
SS4 C4 N5 H5 126.000 3.000
SS4 C4 N5 N1 108.000 3.000
SS4 H5 N5 N1 108.000 3.000
SS4 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
SS4 CONST_1 BR1 C15 C14 C13 180.000 0.000 0
SS4 CONST_2 C15 C14 C13 C17 0.000 0.000 0
SS4 CONST_3 C14 C13 C17 C16 0.000 0.000 0
SS4 CONST_4 BR1 C15 C26 C16 180.000 0.000 0
SS4 CONST_5 C15 C26 C16 C17 0.000 0.000 0
SS4 CONST_6 C26 C16 C17 C25 180.000 0.000 0
SS4 var_1 C16 C17 C25 C10 -90.016 20.000 2
SS4 var_2 C17 C25 C10 C24 175.019 20.000 3
SS4 var_3 C25 C10 N4 H4N1 -60.005 20.000 1
SS4 var_4 C25 C10 C24 O1 -174.938 20.000 3
SS4 var_5 C10 C24 O1 C22 -179.978 20.000 1
SS4 var_6 C24 O1 C22 C21 179.951 20.000 1
SS4 CONST_7 O1 C22 C18 N3 180.000 0.000 0
SS4 CONST_8 O1 C22 C21 C20 180.000 0.000 0
SS4 CONST_9 C22 C21 C20 C1 180.000 0.000 0
SS4 CONST_10 C21 C20 C19 N3 0.000 0.000 0
SS4 CONST_11 C20 C19 N3 C18 0.000 0.000 0
SS4 CONST_12 C19 N3 C18 C22 0.000 0.000 0
SS4 CONST_13 C21 C20 C1 C2 180.000 0.000 0
SS4 CONST_14 C20 C1 C6 C5 180.000 0.000 0
SS4 CONST_15 C1 C6 C5 C4 0.000 0.000 0
SS4 CONST_16 C20 C1 C2 C3 180.000 0.000 0
SS4 CONST_17 C1 C2 C3 C4 0.000 0.000 0
SS4 CONST_18 C2 C3 C8 C9 0.000 0.000 0
SS4 var_7 C3 C8 C9 H9C1 -89.949 20.000 1
SS4 CONST_19 C2 C3 C4 N5 180.000 0.000 0
SS4 CONST_20 C3 C4 C5 C6 0.000 0.000 0
SS4 CONST_21 C3 C4 N5 N1 0.000 0.000 0
SS4 CONST_22 C4 N5 N1 C8 0.000 0.000 0
SS4 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
SS4 chir_01 C10 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
SS4 plan-1 N1 0.020
SS4 plan-1 C8 0.020
SS4 plan-1 N5 0.020
SS4 plan-1 C9 0.020
SS4 plan-1 C3 0.020
SS4 plan-1 C4 0.020
SS4 plan-1 C2 0.020
SS4 plan-1 H5 0.020
SS4 plan-1 C5 0.020
SS4 plan-1 C6 0.020
SS4 plan-1 C1 0.020
SS4 plan-1 HA 0.020
SS4 plan-1 H6 0.020
SS4 plan-1 C20 0.020
SS4 plan-1 H2 0.020
SS4 plan-2 N3 0.020
SS4 plan-2 C18 0.020
SS4 plan-2 C19 0.020
SS4 plan-2 C20 0.020
SS4 plan-2 C21 0.020
SS4 plan-2 C22 0.020
SS4 plan-2 C1 0.020
SS4 plan-2 H21 0.020
SS4 plan-2 O1 0.020
SS4 plan-2 H18 0.020
SS4 plan-2 H19 0.020
SS4 plan-3 C13 0.020
SS4 plan-3 C17 0.020
SS4 plan-3 C14 0.020
SS4 plan-3 H13 0.020
SS4 plan-3 C15 0.020
SS4 plan-3 C16 0.020
SS4 plan-3 C26 0.020
SS4 plan-3 BR1 0.020
SS4 plan-3 C25 0.020
SS4 plan-3 H14 0.020
SS4 plan-3 H16 0.020
SS4 plan-3 H26 0.020
SS4 plan-4 N4 0.020
SS4 plan-4 C10 0.020
SS4 plan-4 H4N1 0.020
SS4 plan-4 H4N2 0.020
# ------------------------------------------------------
|
