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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
DSI DSI '"4-HYDROXY-6-(1H-INDOLE-2-CARBONYL)-' non-polymer 48 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DSI
#
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
DSI O14 O O -0.500 0.000 0.000 0.000
DSI C14 C C 0.000 -0.408 -0.073 -1.180
DSI O15 O O2 -0.500 0.412 -0.166 -2.121
DSI C15 C CH3 0.000 1.901 -0.199 -1.915
DSI H153 H H 0.000 2.230 0.692 -1.433
DSI H152 H H 0.000 2.174 -1.032 -1.308
DSI H151 H H 0.000 2.404 -0.283 -2.850
DSI C2 C CR5 0.000 -1.849 -0.046 -1.463
DSI N1 N NR15 0.000 -2.421 -0.118 -2.716
DSI H1 H H 0.000 -1.903 -0.199 -3.615
DSI C5 C CR56 0.000 -3.790 -0.065 -2.581
DSI C6 C CR6 0.000 -4.844 -0.098 -3.498
DSI O6 O OH1 0.000 -4.585 -0.204 -4.828
DSI H6 H H 0.000 -4.552 -1.137 -5.076
DSI C3 C CR15 0.000 -2.834 0.048 -0.529
DSI H3 H H 0.000 -2.693 0.114 0.543
DSI C4 C CR56 0.000 -4.075 0.043 -1.209
DSI C9 C CR6 0.000 -5.407 0.117 -0.775
DSI C8 C CR6 0.000 -6.439 0.083 -1.687
DSI C7 C CR16 0.000 -6.146 -0.025 -3.055
DSI H7 H H 0.000 -6.956 -0.050 -3.774
DSI C10 C CH1 0.000 -5.991 0.236 0.615
DSI H10 H H 0.000 -5.655 1.166 1.094
DSI C13 C CH3 0.000 -5.601 -0.973 1.466
DSI H133 H H 0.000 -5.918 -1.862 0.985
DSI H132 H H 0.000 -4.549 -0.996 1.589
DSI H131 H H 0.000 -6.065 -0.903 2.416
DSI C11 C CH2 0.000 -7.511 0.267 0.392
DSI H111 H H 0.000 -7.951 1.201 0.750
DSI H112 H H 0.000 -8.006 -0.576 0.878
DSI N12 N N 0.000 -7.686 0.168 -1.058
DSI C16 C C 0.000 -8.874 0.159 -1.695
DSI O16 O O 0.000 -8.913 0.164 -2.910
DSI C18 C CR5 0.000 -10.123 0.144 -0.920
DSI N17 N NR15 0.000 -10.214 0.250 0.454
DSI H17 H H 0.000 -9.412 0.353 1.108
DSI C21 C CR56 0.000 -11.540 0.197 0.816
DSI C19 C CR15 0.000 -11.373 0.030 -1.440
DSI H19 H H 0.000 -11.621 -0.064 -2.491
DSI C20 C CR56 0.000 -12.293 0.054 -0.365
DSI C25 C CR16 0.000 -13.690 -0.027 -0.291
DSI H25 H H 0.000 -14.276 -0.138 -1.195
DSI C24 C CR16 0.000 -14.310 0.033 0.922
DSI H24 H H 0.000 -15.390 -0.031 0.975
DSI C23 C CR16 0.000 -13.570 0.174 2.088
DSI H23 H H 0.000 -14.079 0.220 3.044
DSI C22 C CR16 0.000 -12.196 0.256 2.042
DSI H22 H H 0.000 -11.627 0.366 2.957
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
DSI O14 n/a C14 START
DSI C14 O14 C2 .
DSI O15 C14 C15 .
DSI C15 O15 H151 .
DSI H153 C15 . .
DSI H152 C15 . .
DSI H151 C15 . .
DSI C2 C14 C3 .
DSI N1 C2 C5 .
DSI H1 N1 . .
DSI C5 N1 C6 .
DSI C6 C5 O6 .
DSI O6 C6 H6 .
DSI H6 O6 . .
DSI C3 C2 C4 .
DSI H3 C3 . .
DSI C4 C3 C9 .
DSI C9 C4 C10 .
DSI C8 C9 C7 .
DSI C7 C8 H7 .
DSI H7 C7 . .
DSI C10 C9 C11 .
DSI H10 C10 . .
DSI C13 C10 H131 .
DSI H133 C13 . .
DSI H132 C13 . .
DSI H131 C13 . .
DSI C11 C10 N12 .
DSI H111 C11 . .
DSI H112 C11 . .
DSI N12 C11 C16 .
DSI C16 N12 C18 .
DSI O16 C16 . .
DSI C18 C16 C19 .
DSI N17 C18 C21 .
DSI H17 N17 . .
DSI C21 N17 . .
DSI C19 C18 C20 .
DSI H19 C19 . .
DSI C20 C19 C25 .
DSI C25 C20 C24 .
DSI H25 C25 . .
DSI C24 C25 C23 .
DSI H24 C24 . .
DSI C23 C24 C22 .
DSI H23 C23 . .
DSI C22 C23 H22 .
DSI H22 C22 . END
DSI C20 C21 . ADD
DSI C21 C22 . ADD
DSI C6 C7 . ADD
DSI C8 N12 . ADD
DSI C5 C4 . 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
DSI C20 C21 double 1.490 0.020
DSI C25 C20 single 1.390 0.020
DSI C20 C19 single 1.440 0.020
DSI C21 C22 single 1.390 0.020
DSI C21 N17 single 1.340 0.020
DSI C22 C23 double 1.390 0.020
DSI H22 C22 single 1.083 0.020
DSI C23 C24 single 1.390 0.020
DSI H23 C23 single 1.083 0.020
DSI C24 C25 double 1.390 0.020
DSI H25 C25 single 1.083 0.020
DSI H24 C24 single 1.083 0.020
DSI C19 C18 double 1.387 0.020
DSI N17 C18 single 1.340 0.020
DSI C18 C16 single 1.490 0.020
DSI H19 C19 single 1.083 0.020
DSI H17 N17 single 1.040 0.020
DSI O16 C16 double 1.220 0.020
DSI C16 N12 single 1.330 0.020
DSI C6 C7 double 1.390 0.020
DSI O6 C6 single 1.362 0.020
DSI C6 C5 single 1.490 0.020
DSI C7 C8 single 1.390 0.020
DSI H7 C7 single 1.083 0.020
DSI H6 O6 single 0.967 0.020
DSI C8 N12 single 1.400 0.020
DSI C8 C9 double 1.487 0.020
DSI N12 C11 single 1.455 0.020
DSI C11 C10 single 1.524 0.020
DSI H111 C11 single 1.092 0.020
DSI H112 C11 single 1.092 0.020
DSI C13 C10 single 1.524 0.020
DSI C10 C9 single 1.480 0.020
DSI H10 C10 single 1.099 0.020
DSI H131 C13 single 1.059 0.020
DSI H132 C13 single 1.059 0.020
DSI H133 C13 single 1.059 0.020
DSI C9 C4 single 1.490 0.020
DSI C5 C4 double 1.490 0.020
DSI C5 N1 single 1.340 0.020
DSI C4 C3 single 1.440 0.020
DSI C3 C2 double 1.387 0.020
DSI H3 C3 single 1.083 0.020
DSI N1 C2 single 1.340 0.020
DSI C2 C14 single 1.490 0.020
DSI H1 N1 single 1.040 0.020
DSI O15 C14 deloc 1.454 0.020
DSI C14 O14 deloc 1.220 0.020
DSI C15 O15 single 1.426 0.020
DSI H151 C15 single 1.059 0.020
DSI H152 C15 single 1.059 0.020
DSI H153 C15 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
DSI O14 C14 O15 119.000 3.000
DSI O14 C14 C2 120.500 3.000
DSI O15 C14 C2 120.000 3.000
DSI C14 O15 C15 120.000 3.000
DSI O15 C15 H153 109.470 3.000
DSI O15 C15 H152 109.470 3.000
DSI O15 C15 H151 109.470 3.000
DSI H153 C15 H152 109.470 3.000
DSI H153 C15 H151 109.470 3.000
DSI H152 C15 H151 109.470 3.000
DSI C14 C2 N1 126.000 3.000
DSI C14 C2 C3 126.000 3.000
DSI N1 C2 C3 108.000 3.000
DSI C2 N1 H1 126.000 3.000
DSI C2 N1 C5 108.000 3.000
DSI H1 N1 C5 126.000 3.000
DSI N1 C5 C6 132.000 3.000
DSI N1 C5 C4 108.000 3.000
DSI C6 C5 C4 120.000 3.000
DSI C5 C6 O6 120.000 3.000
DSI C5 C6 C7 120.000 3.000
DSI O6 C6 C7 120.000 3.000
DSI C6 O6 H6 109.470 3.000
DSI C2 C3 H3 126.000 3.000
DSI C2 C3 C4 108.000 3.000
DSI H3 C3 C4 108.000 3.000
DSI C3 C4 C9 132.000 3.000
DSI C3 C4 C5 120.000 3.000
DSI C9 C4 C5 120.000 3.000
DSI C4 C9 C8 120.000 3.000
DSI C4 C9 C10 120.000 3.000
DSI C8 C9 C10 120.000 3.000
DSI C9 C8 C7 120.000 3.000
DSI C9 C8 N12 120.000 3.000
DSI C7 C8 N12 120.000 3.000
DSI C8 C7 H7 120.000 3.000
DSI C8 C7 C6 120.000 3.000
DSI H7 C7 C6 120.000 3.000
DSI C9 C10 H10 109.470 3.000
DSI C9 C10 C13 109.470 3.000
DSI C9 C10 C11 109.470 3.000
DSI H10 C10 C13 108.340 3.000
DSI H10 C10 C11 108.340 3.000
DSI C13 C10 C11 111.000 3.000
DSI C10 C13 H133 109.470 3.000
DSI C10 C13 H132 109.470 3.000
DSI C10 C13 H131 109.470 3.000
DSI H133 C13 H132 109.470 3.000
DSI H133 C13 H131 109.470 3.000
DSI H132 C13 H131 109.470 3.000
DSI C10 C11 H111 109.470 3.000
DSI C10 C11 H112 109.470 3.000
DSI C10 C11 N12 105.000 3.000
DSI H111 C11 H112 107.900 3.000
DSI H111 C11 N12 109.470 3.000
DSI H112 C11 N12 109.470 3.000
DSI C11 N12 C16 127.000 3.000
DSI C11 N12 C8 120.000 3.000
DSI C16 N12 C8 120.000 3.000
DSI N12 C16 O16 123.000 3.000
DSI N12 C16 C18 120.000 3.000
DSI O16 C16 C18 120.500 3.000
DSI C16 C18 N17 126.000 3.000
DSI C16 C18 C19 126.000 3.000
DSI N17 C18 C19 108.000 3.000
DSI C18 N17 H17 126.000 3.000
DSI C18 N17 C21 108.000 3.000
DSI H17 N17 C21 126.000 3.000
DSI N17 C21 C20 108.000 3.000
DSI N17 C21 C22 132.000 3.000
DSI C20 C21 C22 120.000 3.000
DSI C18 C19 H19 126.000 3.000
DSI C18 C19 C20 108.000 3.000
DSI H19 C19 C20 108.000 3.000
DSI C19 C20 C25 126.000 3.000
DSI C19 C20 C21 120.000 3.000
DSI C25 C20 C21 120.000 3.000
DSI C20 C25 H25 120.000 3.000
DSI C20 C25 C24 120.000 3.000
DSI H25 C25 C24 120.000 3.000
DSI C25 C24 H24 120.000 3.000
DSI C25 C24 C23 120.000 3.000
DSI H24 C24 C23 120.000 3.000
DSI C24 C23 H23 120.000 3.000
DSI C24 C23 C22 120.000 3.000
DSI H23 C23 C22 120.000 3.000
DSI C23 C22 H22 120.000 3.000
DSI C23 C22 C21 120.000 3.000
DSI H22 C22 C21 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
DSI var_1 O14 C14 O15 C15 0.095 20.000 1
DSI var_2 C14 O15 C15 H151 179.932 20.000 1
DSI var_3 O14 C14 C2 C3 -0.328 20.000 1
DSI CONST_1 C14 C2 N1 C5 180.000 0.000 0
DSI CONST_2 C2 N1 C5 C6 180.000 0.000 0
DSI CONST_3 N1 C5 C4 C3 0.000 0.000 0
DSI CONST_4 N1 C5 C6 O6 0.000 0.000 0
DSI CONST_5 C5 C6 C7 C8 0.000 0.000 0
DSI var_4 C5 C6 O6 H6 89.947 20.000 1
DSI CONST_6 C14 C2 C3 C4 180.000 0.000 0
DSI CONST_7 C2 C3 C4 C9 180.000 0.000 0
DSI CONST_8 C3 C4 C9 C10 0.000 0.000 0
DSI CONST_9 C4 C9 C8 C7 0.000 0.000 0
DSI var_5 C9 C8 N12 C11 0.000 20.000 1
DSI CONST_10 C9 C8 C7 C6 0.000 0.000 0
DSI var_6 C4 C9 C10 C11 180.000 20.000 1
DSI var_7 C9 C10 C13 H131 -176.634 20.000 3
DSI var_8 C9 C10 C11 N12 0.000 20.000 3
DSI var_9 C10 C11 N12 C16 180.000 20.000 1
DSI CONST_11 C11 N12 C16 C18 0.000 0.000 0
DSI var_10 N12 C16 C18 C19 -174.572 20.000 1
DSI CONST_12 C16 C18 N17 C21 180.000 0.000 0
DSI CONST_13 C18 N17 C21 C20 0.000 0.000 0
DSI CONST_14 N17 C21 C22 C23 180.000 0.000 0
DSI CONST_15 C16 C18 C19 C20 180.000 0.000 0
DSI CONST_16 C18 C19 C20 C25 180.000 0.000 0
DSI CONST_17 C19 C20 C21 N17 0.000 0.000 0
DSI CONST_18 C19 C20 C25 C24 180.000 0.000 0
DSI CONST_19 C20 C25 C24 C23 0.000 0.000 0
DSI CONST_20 C25 C24 C23 C22 0.000 0.000 0
DSI CONST_21 C24 C23 C22 C21 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
DSI chir_01 C10 C11 C13 C9 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
DSI plan-1 C20 0.020
DSI plan-1 C21 0.020
DSI plan-1 C25 0.020
DSI plan-1 C19 0.020
DSI plan-1 C18 0.020
DSI plan-1 N17 0.020
DSI plan-1 C22 0.020
DSI plan-1 C23 0.020
DSI plan-1 H22 0.020
DSI plan-1 C24 0.020
DSI plan-1 H23 0.020
DSI plan-1 H25 0.020
DSI plan-1 H24 0.020
DSI plan-1 C16 0.020
DSI plan-1 H19 0.020
DSI plan-1 H17 0.020
DSI plan-2 C16 0.020
DSI plan-2 C18 0.020
DSI plan-2 O16 0.020
DSI plan-2 N12 0.020
DSI plan-3 C6 0.020
DSI plan-3 C7 0.020
DSI plan-3 O6 0.020
DSI plan-3 C5 0.020
DSI plan-3 C8 0.020
DSI plan-3 C9 0.020
DSI plan-3 H7 0.020
DSI plan-3 N12 0.020
DSI plan-3 C10 0.020
DSI plan-3 C4 0.020
DSI plan-3 N1 0.020
DSI plan-3 C3 0.020
DSI plan-3 C2 0.020
DSI plan-3 H3 0.020
DSI plan-3 C14 0.020
DSI plan-3 H1 0.020
DSI plan-4 N12 0.020
DSI plan-4 C16 0.020
DSI plan-4 C8 0.020
DSI plan-4 C11 0.020
DSI plan-5 C14 0.020
DSI plan-5 C2 0.020
DSI plan-5 O15 0.020
DSI plan-5 O14 0.020
# ------------------------------------------------------
|
