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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
LS4 LS4 '4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YL' non-polymer 41 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LS4
#
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
LS4 O25 O OS 0.000 0.000 0.000 0.000
LS4 S23 S ST 0.000 -0.836 -0.351 1.095
LS4 O24 O OS 0.000 -0.802 -1.589 1.791
LS4 N26 N NH1 0.000 -0.589 0.817 2.242
LS4 H26N H H 0.000 0.136 1.508 2.112
LS4 C27 C CR5 0.000 -1.378 0.847 3.380
LS4 N31 N NRD5 0.000 -2.367 0.046 3.725
LS4 C30 C CR15 0.000 -3.020 0.216 4.860
LS4 H301 H H 0.000 -3.826 -0.451 5.140
LS4 C29 C CR15 0.000 -2.658 1.241 5.666
LS4 H291 H H 0.000 -3.066 1.546 6.622
LS4 S28 S S2 0.000 -1.323 1.955 4.716
LS4 C20 C CR6 0.000 -2.489 -0.175 0.510
LS4 C19 C CR16 0.000 -2.755 0.647 -0.569
LS4 H191 H H 0.000 -1.948 1.183 -1.053
LS4 C18 C CR16 0.000 -4.049 0.787 -1.030
LS4 H181 H H 0.000 -4.257 1.431 -1.875
LS4 C21 C CR16 0.000 -3.516 -0.860 1.131
LS4 H211 H H 0.000 -3.303 -1.507 1.973
LS4 C22 C CR16 0.000 -4.814 -0.722 0.679
LS4 H221 H H 0.000 -5.620 -1.252 1.171
LS4 C17 C CR6 0.000 -5.083 0.099 -0.407
LS4 N16 N NH1 0.000 -6.395 0.238 -0.872
LS4 H16N H H 0.000 -6.591 0.838 -1.660
LS4 C15 C C1 0.000 -7.407 -0.436 -0.261
LS4 H151 H H 0.000 -7.198 -1.075 0.580
LS4 C14 C CR5 0.000 -8.688 -0.301 -0.714
LS4 C6 C CR5 0.000 -9.156 0.524 -1.834
LS4 O5 O O 0.000 -8.460 1.227 -2.546
LS4 C13 C CR56 0.000 -9.907 -0.950 -0.180
LS4 C8 C CR56 0.000 -10.971 -0.509 -0.975
LS4 N7 N NR15 0.000 -10.486 0.362 -1.942
LS4 H71 H H 0.000 -11.077 0.830 -2.659
LS4 C12 C CR16 0.000 -10.134 -1.836 0.867
LS4 H121 H H 0.000 -9.308 -2.175 1.480
LS4 C11 C CR16 0.000 -11.414 -2.282 1.123
LS4 H111 H H 0.000 -11.594 -2.972 1.937
LS4 C10 C CR16 0.000 -12.470 -1.846 0.338
LS4 H101 H H 0.000 -13.473 -2.199 0.544
LS4 C9 C CR16 0.000 -12.256 -0.967 -0.704
LS4 H91 H H 0.000 -13.089 -0.634 -1.310
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
LS4 O25 n/a S23 START
LS4 S23 O25 C20 .
LS4 O24 S23 . .
LS4 N26 S23 C27 .
LS4 H26N N26 . .
LS4 C27 N26 N31 .
LS4 N31 C27 C30 .
LS4 C30 N31 C29 .
LS4 H301 C30 . .
LS4 C29 C30 S28 .
LS4 H291 C29 . .
LS4 S28 C29 . .
LS4 C20 S23 C21 .
LS4 C19 C20 C18 .
LS4 H191 C19 . .
LS4 C18 C19 H181 .
LS4 H181 C18 . .
LS4 C21 C20 C22 .
LS4 H211 C21 . .
LS4 C22 C21 C17 .
LS4 H221 C22 . .
LS4 C17 C22 N16 .
LS4 N16 C17 C15 .
LS4 H16N N16 . .
LS4 C15 N16 C14 .
LS4 H151 C15 . .
LS4 C14 C15 C13 .
LS4 C6 C14 O5 .
LS4 O5 C6 . .
LS4 C13 C14 C12 .
LS4 C8 C13 N7 .
LS4 N7 C8 H71 .
LS4 H71 N7 . .
LS4 C12 C13 C11 .
LS4 H121 C12 . .
LS4 C11 C12 C10 .
LS4 H111 C11 . .
LS4 C10 C11 C9 .
LS4 H101 C10 . .
LS4 C9 C10 H91 .
LS4 H91 C9 . END
LS4 C6 N7 . ADD
LS4 C8 C9 . ADD
LS4 C17 C18 . ADD
LS4 C27 S28 . 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
LS4 O5 C6 double 1.285 0.020
LS4 C6 N7 single 1.340 0.020
LS4 C6 C14 single 1.490 0.020
LS4 N7 C8 single 1.340 0.020
LS4 H71 N7 single 1.040 0.020
LS4 C8 C9 double 1.390 0.020
LS4 C8 C13 single 1.490 0.020
LS4 C9 C10 single 1.390 0.020
LS4 H91 C9 single 1.083 0.020
LS4 C10 C11 double 1.390 0.020
LS4 H101 C10 single 1.083 0.020
LS4 C11 C12 single 1.390 0.020
LS4 H111 C11 single 1.083 0.020
LS4 C12 C13 double 1.390 0.020
LS4 H121 C12 single 1.083 0.020
LS4 C13 C14 single 1.490 0.020
LS4 C14 C15 double 1.483 0.020
LS4 C15 N16 single 1.330 0.020
LS4 H151 C15 single 1.077 0.020
LS4 N16 C17 single 1.350 0.020
LS4 H16N N16 single 1.010 0.020
LS4 C17 C18 double 1.390 0.020
LS4 C17 C22 single 1.390 0.020
LS4 C18 C19 single 1.390 0.020
LS4 H181 C18 single 1.083 0.020
LS4 C19 C20 double 1.390 0.020
LS4 H191 C19 single 1.083 0.020
LS4 C21 C20 single 1.390 0.020
LS4 C20 S23 single 1.595 0.020
LS4 C22 C21 double 1.390 0.020
LS4 H211 C21 single 1.083 0.020
LS4 H221 C22 single 1.083 0.020
LS4 O24 S23 double 1.436 0.020
LS4 S23 O25 double 1.436 0.020
LS4 N26 S23 single 1.600 0.020
LS4 C27 N26 single 1.350 0.020
LS4 H26N N26 single 1.010 0.020
LS4 C27 S28 single 1.745 0.020
LS4 N31 C27 double 1.350 0.020
LS4 S28 C29 single 1.745 0.020
LS4 C29 C30 double 1.380 0.020
LS4 H291 C29 single 1.083 0.020
LS4 C30 N31 single 1.350 0.020
LS4 H301 C30 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
LS4 O25 S23 O24 109.500 3.000
LS4 O25 S23 N26 109.500 3.000
LS4 O25 S23 C20 109.500 3.000
LS4 O24 S23 N26 109.500 3.000
LS4 O24 S23 C20 109.500 3.000
LS4 N26 S23 C20 109.500 3.000
LS4 S23 N26 H26N 120.000 3.000
LS4 S23 N26 C27 120.000 3.000
LS4 H26N N26 C27 120.000 3.000
LS4 N26 C27 N31 108.000 3.000
LS4 N26 C27 S28 108.000 3.000
LS4 N31 C27 S28 108.000 3.000
LS4 C27 N31 C30 108.000 3.000
LS4 N31 C30 H301 126.000 3.000
LS4 N31 C30 C29 108.000 3.000
LS4 H301 C30 C29 126.000 3.000
LS4 C30 C29 H291 126.000 3.000
LS4 C30 C29 S28 108.000 3.000
LS4 H291 C29 S28 108.000 3.000
LS4 C29 S28 C27 97.501 3.000
LS4 S23 C20 C19 120.000 3.000
LS4 S23 C20 C21 120.000 3.000
LS4 C19 C20 C21 120.000 3.000
LS4 C20 C19 H191 120.000 3.000
LS4 C20 C19 C18 120.000 3.000
LS4 H191 C19 C18 120.000 3.000
LS4 C19 C18 H181 120.000 3.000
LS4 C19 C18 C17 120.000 3.000
LS4 H181 C18 C17 120.000 3.000
LS4 C20 C21 H211 120.000 3.000
LS4 C20 C21 C22 120.000 3.000
LS4 H211 C21 C22 120.000 3.000
LS4 C21 C22 H221 120.000 3.000
LS4 C21 C22 C17 120.000 3.000
LS4 H221 C22 C17 120.000 3.000
LS4 C22 C17 N16 120.000 3.000
LS4 C22 C17 C18 120.000 3.000
LS4 N16 C17 C18 120.000 3.000
LS4 C17 N16 H16N 120.000 3.000
LS4 C17 N16 C15 120.000 3.000
LS4 H16N N16 C15 120.000 3.000
LS4 N16 C15 H151 120.000 3.000
LS4 N16 C15 C14 120.000 3.000
LS4 H151 C15 C14 120.000 3.000
LS4 C15 C14 C6 117.000 3.000
LS4 C15 C14 C13 108.000 3.000
LS4 C6 C14 C13 108.000 3.000
LS4 C14 C6 O5 108.000 3.000
LS4 C14 C6 N7 108.000 3.000
LS4 O5 C6 N7 108.000 3.000
LS4 C14 C13 C8 108.000 3.000
LS4 C14 C13 C12 126.000 3.000
LS4 C8 C13 C12 120.000 3.000
LS4 C13 C8 N7 108.000 3.000
LS4 C13 C8 C9 120.000 3.000
LS4 N7 C8 C9 132.000 3.000
LS4 C8 N7 H71 126.000 3.000
LS4 C8 N7 C6 108.000 3.000
LS4 H71 N7 C6 126.000 3.000
LS4 C13 C12 H121 120.000 3.000
LS4 C13 C12 C11 120.000 3.000
LS4 H121 C12 C11 120.000 3.000
LS4 C12 C11 H111 120.000 3.000
LS4 C12 C11 C10 120.000 3.000
LS4 H111 C11 C10 120.000 3.000
LS4 C11 C10 H101 120.000 3.000
LS4 C11 C10 C9 120.000 3.000
LS4 H101 C10 C9 120.000 3.000
LS4 C10 C9 H91 120.000 3.000
LS4 C10 C9 C8 120.000 3.000
LS4 H91 C9 C8 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
LS4 var_1 O25 S23 N26 C27 172.595 20.000 1
LS4 var_2 S23 N26 C27 N31 -0.332 20.000 1
LS4 CONST_1 N26 C27 S28 C29 180.000 0.000 0
LS4 CONST_2 N26 C27 N31 C30 180.000 0.000 0
LS4 CONST_3 C27 N31 C30 C29 0.000 0.000 0
LS4 CONST_4 N31 C30 C29 S28 0.000 0.000 0
LS4 CONST_5 C30 C29 S28 C27 0.000 0.000 0
LS4 var_3 O25 S23 C20 C21 157.368 20.000 1
LS4 CONST_6 S23 C20 C19 C18 180.000 0.000 0
LS4 CONST_7 C20 C19 C18 C17 0.000 0.000 0
LS4 CONST_8 S23 C20 C21 C22 180.000 0.000 0
LS4 CONST_9 C20 C21 C22 C17 0.000 0.000 0
LS4 CONST_10 C21 C22 C17 N16 180.000 0.000 0
LS4 CONST_11 C22 C17 C18 C19 0.000 0.000 0
LS4 var_4 C22 C17 N16 C15 -0.239 20.000 1
LS4 var_5 C17 N16 C15 C14 -179.969 20.000 1
LS4 CONST_12 N16 C15 C14 C13 179.973 0.000 0
LS4 CONST_13 C15 C14 C6 O5 0.000 0.000 0
LS4 CONST_14 C14 C6 N7 C8 0.000 0.000 0
LS4 CONST_15 C15 C14 C13 C12 0.000 0.000 0
LS4 CONST_16 C14 C13 C8 N7 0.000 0.000 0
LS4 CONST_17 C13 C8 C9 C10 0.000 0.000 0
LS4 CONST_18 C13 C8 N7 C6 0.000 0.000 0
LS4 CONST_19 C14 C13 C12 C11 180.000 0.000 0
LS4 CONST_20 C13 C12 C11 C10 0.000 0.000 0
LS4 CONST_21 C12 C11 C10 C9 0.000 0.000 0
LS4 CONST_22 C11 C10 C9 C8 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
LS4 chir_01 S23 C20 O24 O25 negativ
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
LS4 plan-1 C6 0.020
LS4 plan-1 O5 0.020
LS4 plan-1 N7 0.020
LS4 plan-1 C14 0.020
LS4 plan-1 C8 0.020
LS4 plan-1 H71 0.020
LS4 plan-1 C9 0.020
LS4 plan-1 C13 0.020
LS4 plan-1 C10 0.020
LS4 plan-1 C11 0.020
LS4 plan-1 C12 0.020
LS4 plan-1 H91 0.020
LS4 plan-1 H101 0.020
LS4 plan-1 H111 0.020
LS4 plan-1 H121 0.020
LS4 plan-1 C15 0.020
LS4 plan-1 N16 0.020
LS4 plan-1 H151 0.020
LS4 plan-1 H16N 0.020
LS4 plan-2 N16 0.020
LS4 plan-2 C15 0.020
LS4 plan-2 C17 0.020
LS4 plan-2 H16N 0.020
LS4 plan-2 H151 0.020
LS4 plan-3 C17 0.020
LS4 plan-3 N16 0.020
LS4 plan-3 C18 0.020
LS4 plan-3 C22 0.020
LS4 plan-3 C19 0.020
LS4 plan-3 C20 0.020
LS4 plan-3 C21 0.020
LS4 plan-3 H181 0.020
LS4 plan-3 H191 0.020
LS4 plan-3 S23 0.020
LS4 plan-3 H211 0.020
LS4 plan-3 H221 0.020
LS4 plan-3 H16N 0.020
LS4 plan-4 N26 0.020
LS4 plan-4 S23 0.020
LS4 plan-4 C27 0.020
LS4 plan-4 H26N 0.020
LS4 plan-5 C27 0.020
LS4 plan-5 N26 0.020
LS4 plan-5 S28 0.020
LS4 plan-5 N31 0.020
LS4 plan-5 C29 0.020
LS4 plan-5 C30 0.020
LS4 plan-5 H291 0.020
LS4 plan-5 H301 0.020
LS4 plan-5 H26N 0.020
# ------------------------------------------------------
|
