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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
UI3 UI3 '7-METHOXY-8-[1-(METHYLSULFONYL)-1H-P' non-polymer 40 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UI3
#
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
UI3 O36 O OS 0.000 0.000 0.000 0.000
UI3 S34 S ST 0.000 -0.287 -0.176 -1.380
UI3 O35 O OS 0.000 -0.082 -1.418 -2.042
UI3 C37 C CH3 0.000 0.318 1.216 -2.373
UI3 H373 H H 0.000 1.387 1.221 -2.420
UI3 H372 H H 0.000 -0.053 1.165 -3.376
UI3 H371 H H 0.000 0.005 2.151 -1.957
UI3 N26 N NR5 0.000 -1.932 0.004 -1.440
UI3 C25 C CR15 0.000 -2.680 0.717 -0.574
UI3 H25 H H 0.000 -2.314 1.274 0.280
UI3 N27 N NRD5 0.000 -2.785 -0.554 -2.400
UI3 C28 C CR15 0.000 -4.011 -0.196 -2.124
UI3 H28 H H 0.000 -4.895 -0.471 -2.687
UI3 C24 C CR5 0.000 -3.984 0.609 -0.968
UI3 C5 C CR6 0.000 -5.154 1.232 -0.306
UI3 C6 C CR6 0.000 -5.281 2.612 -0.257
UI3 O19 O O2 0.000 -4.326 3.397 -0.822
UI3 C20 C CH3 0.000 -4.734 4.752 -0.621
UI3 H203 H H 0.000 -5.673 4.912 -1.084
UI3 H202 H H 0.000 -4.815 4.947 0.417
UI3 H201 H H 0.000 -4.016 5.404 -1.047
UI3 C1 C CR16 0.000 -6.385 3.201 0.360
UI3 H1 H H 0.000 -6.468 4.281 0.383
UI3 C4 C CR66 0.000 -6.152 0.423 0.290
UI3 C12 C CR16 0.000 -6.058 -0.974 0.269
UI3 H12 H H 0.000 -5.212 -1.456 -0.204
UI3 C11 C CR6 0.000 -7.056 -1.734 0.857
UI3 C16 C C 0.000 -6.962 -3.210 0.838
UI3 N18 N NH2 0.000 -7.952 -3.971 1.423
UI3 H182 H H 0.000 -8.753 -3.530 1.872
UI3 H181 H H 0.000 -7.901 -4.989 1.417
UI3 N17 N N 0.000 -5.944 -3.792 0.268
UI3 H17 H H 0.000 -5.871 -4.751 0.249
UI3 C10 C CR16 0.000 -8.155 -1.112 1.472
UI3 H10 H H 0.000 -8.927 -1.720 1.928
UI3 C9 C CR16 0.000 -8.263 0.241 1.503
UI3 H9 H H 0.000 -9.116 0.706 1.980
UI3 C3 C CR66 0.000 -7.265 1.040 0.914
UI3 C2 C CR16 0.000 -7.358 2.443 0.934
UI3 H2 H H 0.000 -8.206 2.921 1.408
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
UI3 O36 n/a S34 START
UI3 S34 O36 N26 .
UI3 O35 S34 . .
UI3 C37 S34 H371 .
UI3 H373 C37 . .
UI3 H372 C37 . .
UI3 H371 C37 . .
UI3 N26 S34 N27 .
UI3 C25 N26 H25 .
UI3 H25 C25 . .
UI3 N27 N26 C28 .
UI3 C28 N27 C24 .
UI3 H28 C28 . .
UI3 C24 C28 C5 .
UI3 C5 C24 C4 .
UI3 C6 C5 C1 .
UI3 O19 C6 C20 .
UI3 C20 O19 H201 .
UI3 H203 C20 . .
UI3 H202 C20 . .
UI3 H201 C20 . .
UI3 C1 C6 H1 .
UI3 H1 C1 . .
UI3 C4 C5 C12 .
UI3 C12 C4 C11 .
UI3 H12 C12 . .
UI3 C11 C12 C10 .
UI3 C16 C11 N17 .
UI3 N18 C16 H181 .
UI3 H182 N18 . .
UI3 H181 N18 . .
UI3 N17 C16 H17 .
UI3 H17 N17 . .
UI3 C10 C11 C9 .
UI3 H10 C10 . .
UI3 C9 C10 C3 .
UI3 H9 C9 . .
UI3 C3 C9 C2 .
UI3 C2 C3 H2 .
UI3 H2 C2 . END
UI3 C1 C2 . ADD
UI3 C3 C4 . ADD
UI3 C24 C25 . 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
UI3 C1 C2 single 1.390 0.020
UI3 C1 C6 double 1.390 0.020
UI3 H1 C1 single 1.083 0.020
UI3 C2 C3 double 1.390 0.020
UI3 H2 C2 single 1.083 0.020
UI3 C3 C4 single 1.490 0.020
UI3 C3 C9 single 1.390 0.020
UI3 C4 C5 double 1.490 0.020
UI3 C12 C4 single 1.390 0.020
UI3 C6 C5 single 1.487 0.020
UI3 C5 C24 single 1.490 0.020
UI3 O19 C6 single 1.370 0.020
UI3 C9 C10 double 1.390 0.020
UI3 H9 C9 single 1.083 0.020
UI3 C10 C11 single 1.390 0.020
UI3 H10 C10 single 1.083 0.020
UI3 C11 C12 double 1.390 0.020
UI3 C16 C11 single 1.500 0.020
UI3 H12 C12 single 1.083 0.020
UI3 N17 C16 double 1.260 0.020
UI3 N18 C16 single 1.332 0.020
UI3 H17 N17 single 0.954 0.020
UI3 H181 N18 single 1.010 0.020
UI3 H182 N18 single 1.010 0.020
UI3 C20 O19 single 1.426 0.020
UI3 H201 C20 single 1.059 0.020
UI3 H202 C20 single 1.059 0.020
UI3 H203 C20 single 1.059 0.020
UI3 C24 C25 double 1.387 0.020
UI3 C24 C28 single 1.387 0.020
UI3 C25 N26 single 1.337 0.020
UI3 H25 C25 single 1.083 0.020
UI3 N27 N26 single 1.402 0.020
UI3 N26 S34 single 1.600 0.020
UI3 C28 N27 double 1.350 0.020
UI3 H28 C28 single 1.083 0.020
UI3 O35 S34 double 1.436 0.020
UI3 S34 O36 double 1.436 0.020
UI3 C37 S34 single 1.662 0.020
UI3 H371 C37 single 1.059 0.020
UI3 H372 C37 single 1.059 0.020
UI3 H373 C37 single 1.059 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
UI3 O36 S34 O35 109.500 3.000
UI3 O36 S34 C37 109.500 3.000
UI3 O36 S34 N26 109.500 3.000
UI3 O35 S34 C37 109.500 3.000
UI3 O35 S34 N26 109.500 3.000
UI3 C37 S34 N26 109.500 3.000
UI3 S34 C37 H373 109.500 3.000
UI3 S34 C37 H372 109.500 3.000
UI3 S34 C37 H371 109.500 3.000
UI3 H373 C37 H372 109.470 3.000
UI3 H373 C37 H371 109.470 3.000
UI3 H372 C37 H371 109.470 3.000
UI3 S34 N26 C25 108.000 3.000
UI3 S34 N26 N27 108.000 3.000
UI3 C25 N26 N27 108.000 3.000
UI3 N26 C25 H25 126.000 3.000
UI3 N26 C25 C24 108.000 3.000
UI3 H25 C25 C24 126.000 3.000
UI3 N26 N27 C28 108.000 3.000
UI3 N27 C28 H28 126.000 3.000
UI3 N27 C28 C24 108.000 3.000
UI3 H28 C28 C24 126.000 3.000
UI3 C28 C24 C5 126.000 3.000
UI3 C28 C24 C25 108.000 3.000
UI3 C5 C24 C25 126.000 3.000
UI3 C24 C5 C6 120.000 3.000
UI3 C24 C5 C4 120.000 3.000
UI3 C6 C5 C4 120.000 3.000
UI3 C5 C6 O19 120.000 3.000
UI3 C5 C6 C1 120.000 3.000
UI3 O19 C6 C1 120.000 3.000
UI3 C6 O19 C20 120.000 3.000
UI3 O19 C20 H203 109.470 3.000
UI3 O19 C20 H202 109.470 3.000
UI3 O19 C20 H201 109.470 3.000
UI3 H203 C20 H202 109.470 3.000
UI3 H203 C20 H201 109.470 3.000
UI3 H202 C20 H201 109.470 3.000
UI3 C6 C1 H1 120.000 3.000
UI3 C6 C1 C2 120.000 3.000
UI3 H1 C1 C2 120.000 3.000
UI3 C5 C4 C12 120.000 3.000
UI3 C5 C4 C3 120.000 3.000
UI3 C12 C4 C3 120.000 3.000
UI3 C4 C12 H12 120.000 3.000
UI3 C4 C12 C11 120.000 3.000
UI3 H12 C12 C11 120.000 3.000
UI3 C12 C11 C16 120.000 3.000
UI3 C12 C11 C10 120.000 3.000
UI3 C16 C11 C10 120.000 3.000
UI3 C11 C16 N18 120.000 3.000
UI3 C11 C16 N17 120.000 3.000
UI3 N18 C16 N17 120.000 3.000
UI3 C16 N18 H182 120.000 3.000
UI3 C16 N18 H181 120.000 3.000
UI3 H182 N18 H181 120.000 3.000
UI3 C16 N17 H17 120.000 3.000
UI3 C11 C10 H10 120.000 3.000
UI3 C11 C10 C9 120.000 3.000
UI3 H10 C10 C9 120.000 3.000
UI3 C10 C9 H9 120.000 3.000
UI3 C10 C9 C3 120.000 3.000
UI3 H9 C9 C3 120.000 3.000
UI3 C9 C3 C2 120.000 3.000
UI3 C9 C3 C4 120.000 3.000
UI3 C2 C3 C4 120.000 3.000
UI3 C3 C2 H2 120.000 3.000
UI3 C3 C2 C1 120.000 3.000
UI3 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
UI3 var_1 O36 S34 C37 H371 -49.737 20.000 1
UI3 var_2 O36 S34 N26 N27 -153.731 20.000 1
UI3 CONST_1 S34 N26 C25 C24 180.000 0.000 0
UI3 CONST_2 S34 N26 N27 C28 180.000 0.000 0
UI3 CONST_3 N26 N27 C28 C24 0.000 0.000 0
UI3 CONST_4 N27 C28 C24 C5 180.000 0.000 0
UI3 CONST_5 C28 C24 C25 N26 0.000 0.000 0
UI3 var_3 C28 C24 C5 C4 65.071 20.000 1
UI3 CONST_6 C24 C5 C6 C1 180.000 0.000 0
UI3 var_4 C5 C6 O19 C20 179.657 20.000 1
UI3 var_5 C6 O19 C20 H201 179.989 20.000 1
UI3 CONST_7 C5 C6 C1 C2 0.000 0.000 0
UI3 CONST_8 C6 C1 C2 C3 0.000 0.000 0
UI3 CONST_9 C24 C5 C4 C12 0.000 0.000 0
UI3 CONST_10 C5 C4 C12 C11 180.000 0.000 0
UI3 CONST_11 C4 C12 C11 C10 0.000 0.000 0
UI3 var_6 C12 C11 C16 N17 -0.024 20.000 1
UI3 CONST_12 C11 C16 N18 H181 180.000 0.000 0
UI3 CONST_13 C11 C16 N17 H17 180.000 0.000 0
UI3 CONST_14 C12 C11 C10 C9 0.000 0.000 0
UI3 CONST_15 C11 C10 C9 C3 0.000 0.000 0
UI3 CONST_16 C10 C9 C3 C2 180.000 0.000 0
UI3 CONST_17 C9 C3 C4 C5 180.000 0.000 0
UI3 CONST_18 C9 C3 C2 C1 180.000 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
UI3 chir_01 S34 N26 O35 O36 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
UI3 plan-1 C1 0.020
UI3 plan-1 C2 0.020
UI3 plan-1 C6 0.020
UI3 plan-1 H1 0.020
UI3 plan-1 C5 0.020
UI3 plan-1 C3 0.020
UI3 plan-1 H2 0.020
UI3 plan-1 C4 0.020
UI3 plan-1 C9 0.020
UI3 plan-1 C10 0.020
UI3 plan-1 C11 0.020
UI3 plan-1 C12 0.020
UI3 plan-1 C24 0.020
UI3 plan-1 O19 0.020
UI3 plan-1 H9 0.020
UI3 plan-1 H10 0.020
UI3 plan-1 C16 0.020
UI3 plan-1 H12 0.020
UI3 plan-2 C16 0.020
UI3 plan-2 C11 0.020
UI3 plan-2 N17 0.020
UI3 plan-2 N18 0.020
UI3 plan-2 H17 0.020
UI3 plan-2 H182 0.020
UI3 plan-2 H181 0.020
UI3 plan-3 N18 0.020
UI3 plan-3 C16 0.020
UI3 plan-3 H181 0.020
UI3 plan-3 H182 0.020
UI3 plan-4 C24 0.020
UI3 plan-4 C5 0.020
UI3 plan-4 C25 0.020
UI3 plan-4 C28 0.020
UI3 plan-4 N26 0.020
UI3 plan-4 N27 0.020
UI3 plan-4 H25 0.020
UI3 plan-4 S34 0.020
UI3 plan-4 H28 0.020
# ------------------------------------------------------
|
