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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
TOX TOX '2-AMINO-3-(1-HYDROPEROXY-1H-INDOL-3-' non-polymer 30 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TOX
#
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
TOX O2 O OH1 0.000 0.000 0.000 0.000
TOX HO2 H H 0.000 -0.394 -0.245 0.867
TOX O1 O O2 0.000 -0.554 -0.489 -1.256
TOX NE1 N NR5 0.000 -1.395 0.448 -1.839
TOX CD1 C CR15 0.000 -0.991 1.412 -2.724
TOX HD1 H H 0.000 0.021 1.566 -3.078
TOX CE2 C CR56 0.000 -2.751 0.546 -1.617
TOX CZ2 C CR16 0.000 -3.591 -0.217 -0.799
TOX HZ2 H H 0.000 -3.204 -1.038 -0.208
TOX CH2 C CR16 0.000 -4.946 0.119 -0.771
TOX HH2 H H 0.000 -5.625 -0.453 -0.149
TOX CZ3 C CR16 0.000 -5.440 1.177 -1.531
TOX HZ3 H H 0.000 -6.495 1.418 -1.491
TOX CE3 C CR16 0.000 -4.589 1.933 -2.345
TOX HE3 H H 0.000 -4.979 2.754 -2.934
TOX CD2 C CR56 0.000 -3.217 1.612 -2.389
TOX CG C CR5 0.000 -2.095 2.149 -3.083
TOX CB C CH2 0.000 -2.105 3.290 -4.020
TOX HB2 H H 0.000 -3.078 3.288 -4.515
TOX HB3 H H 0.000 -1.322 3.104 -4.758
TOX CA C CH1 0.000 -1.868 4.666 -3.347
TOX HA H H 0.000 -2.645 4.816 -2.584
TOX N N NH2 0.000 -1.978 5.729 -4.324
TOX H2 H H 0.000 -2.858 6.208 -4.451
TOX H H H 0.000 -1.175 5.992 -4.877
TOX C C CH2 0.000 -0.502 4.735 -2.662
TOX HC1 H H 0.000 0.284 4.548 -3.397
TOX HC2 H H 0.000 -0.451 3.978 -1.876
TOX O O OH1 0.000 -0.323 6.026 -2.091
TOX HO H H 0.000 0.569 6.094 -1.726
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
TOX O2 n/a O1 START
TOX HO2 O2 . .
TOX O1 O2 NE1 .
TOX NE1 O1 CE2 .
TOX CD1 NE1 HD1 .
TOX HD1 CD1 . .
TOX CE2 NE1 CZ2 .
TOX CZ2 CE2 CH2 .
TOX HZ2 CZ2 . .
TOX CH2 CZ2 CZ3 .
TOX HH2 CH2 . .
TOX CZ3 CH2 CE3 .
TOX HZ3 CZ3 . .
TOX CE3 CZ3 CD2 .
TOX HE3 CE3 . .
TOX CD2 CE3 CG .
TOX CG CD2 CB .
TOX CB CG CA .
TOX HB2 CB . .
TOX HB3 CB . .
TOX CA CB C .
TOX HA CA . .
TOX N CA H .
TOX H2 N . .
TOX H N . .
TOX C CA O .
TOX HC1 C . .
TOX HC2 C . .
TOX O C HO .
TOX HO O . END
TOX CG CD1 . ADD
TOX CE2 CD2 . 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
TOX N CA single 1.450 0.020
TOX H N single 1.010 0.020
TOX H2 N single 1.010 0.020
TOX C CA single 1.524 0.020
TOX CA CB single 1.524 0.020
TOX HA CA single 1.099 0.020
TOX CB CG single 1.510 0.020
TOX HB2 CB single 1.092 0.020
TOX HB3 CB single 1.092 0.020
TOX CG CD1 double 1.387 0.020
TOX CG CD2 single 1.490 0.020
TOX CD1 NE1 single 1.337 0.020
TOX HD1 CD1 single 1.083 0.020
TOX NE1 O1 single 1.335 0.020
TOX CE2 NE1 single 1.337 0.020
TOX CZ2 CE2 single 1.390 0.020
TOX CE2 CD2 double 1.490 0.020
TOX CD2 CE3 single 1.390 0.020
TOX CE3 CZ3 double 1.390 0.020
TOX HE3 CE3 single 1.083 0.020
TOX CZ3 CH2 single 1.390 0.020
TOX HZ3 CZ3 single 1.083 0.020
TOX CH2 CZ2 double 1.390 0.020
TOX HH2 CH2 single 1.083 0.020
TOX HZ2 CZ2 single 1.083 0.020
TOX O C single 1.432 0.020
TOX HC1 C single 1.092 0.020
TOX HC2 C single 1.092 0.020
TOX HO O single 0.967 0.020
TOX O1 O2 single 1.369 0.020
TOX HO2 O2 single 0.967 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
TOX HO2 O2 O1 120.000 3.000
TOX O2 O1 NE1 120.000 3.000
TOX O1 NE1 CD1 108.000 3.000
TOX O1 NE1 CE2 108.000 3.000
TOX CD1 NE1 CE2 108.000 3.000
TOX NE1 CD1 HD1 126.000 3.000
TOX NE1 CD1 CG 108.000 3.000
TOX HD1 CD1 CG 126.000 3.000
TOX NE1 CE2 CZ2 132.000 3.000
TOX NE1 CE2 CD2 108.000 3.000
TOX CZ2 CE2 CD2 120.000 3.000
TOX CE2 CZ2 HZ2 120.000 3.000
TOX CE2 CZ2 CH2 120.000 3.000
TOX HZ2 CZ2 CH2 120.000 3.000
TOX CZ2 CH2 HH2 120.000 3.000
TOX CZ2 CH2 CZ3 120.000 3.000
TOX HH2 CH2 CZ3 120.000 3.000
TOX CH2 CZ3 HZ3 120.000 3.000
TOX CH2 CZ3 CE3 120.000 3.000
TOX HZ3 CZ3 CE3 120.000 3.000
TOX CZ3 CE3 HE3 120.000 3.000
TOX CZ3 CE3 CD2 120.000 3.000
TOX HE3 CE3 CD2 120.000 3.000
TOX CE3 CD2 CG 126.000 3.000
TOX CE3 CD2 CE2 120.000 3.000
TOX CG CD2 CE2 108.000 3.000
TOX CD2 CG CB 126.000 3.000
TOX CD2 CG CD1 108.000 3.000
TOX CB CG CD1 126.000 3.000
TOX CG CB HB2 109.470 3.000
TOX CG CB HB3 109.470 3.000
TOX CG CB CA 109.470 3.000
TOX HB2 CB HB3 107.900 3.000
TOX HB2 CB CA 109.470 3.000
TOX HB3 CB CA 109.470 3.000
TOX CB CA HA 108.340 3.000
TOX CB CA N 109.470 3.000
TOX CB CA C 109.470 3.000
TOX HA CA N 109.470 3.000
TOX HA CA C 108.340 3.000
TOX N CA C 109.470 3.000
TOX CA N H2 120.000 3.000
TOX CA N H 120.000 3.000
TOX H2 N H 120.000 3.000
TOX CA C HC1 109.470 3.000
TOX CA C HC2 109.470 3.000
TOX CA C O 109.470 3.000
TOX HC1 C HC2 107.900 3.000
TOX HC1 C O 109.470 3.000
TOX HC2 C O 109.470 3.000
TOX C O HO 109.470 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
TOX var_1 HO2 O2 O1 NE1 97.545 20.000 1
TOX var_2 O2 O1 NE1 CE2 -90.029 20.000 1
TOX CONST_1 O1 NE1 CD1 CG 180.000 0.000 0
TOX CONST_2 O1 NE1 CE2 CZ2 0.000 0.000 0
TOX CONST_3 NE1 CE2 CD2 CE3 180.000 0.000 0
TOX CONST_4 NE1 CE2 CZ2 CH2 180.000 0.000 0
TOX CONST_5 CE2 CZ2 CH2 CZ3 0.000 0.000 0
TOX CONST_6 CZ2 CH2 CZ3 CE3 0.000 0.000 0
TOX CONST_7 CH2 CZ3 CE3 CD2 0.000 0.000 0
TOX CONST_8 CZ3 CE3 CD2 CG 180.000 0.000 0
TOX CONST_9 CE3 CD2 CG CB 0.000 0.000 0
TOX CONST_10 CD2 CG CD1 NE1 0.000 0.000 0
TOX var_3 CD2 CG CB CA 89.977 20.000 2
TOX var_4 CG CB CA C 61.252 20.000 3
TOX var_5 CB CA N H -85.833 20.000 1
TOX var_6 CB CA C O 178.570 20.000 3
TOX var_7 CA C O HO -175.120 20.000 1
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
TOX chir_01 CA N CB C 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
TOX plan-1 N 0.020
TOX plan-1 CA 0.020
TOX plan-1 H 0.020
TOX plan-1 H2 0.020
TOX plan-2 CG 0.020
TOX plan-2 CB 0.020
TOX plan-2 CD1 0.020
TOX plan-2 CD2 0.020
TOX plan-2 NE1 0.020
TOX plan-2 HD1 0.020
TOX plan-2 CE2 0.020
TOX plan-2 O1 0.020
TOX plan-2 CZ2 0.020
TOX plan-2 CE3 0.020
TOX plan-2 CZ3 0.020
TOX plan-2 CH2 0.020
TOX plan-2 HE3 0.020
TOX plan-2 HZ3 0.020
TOX plan-2 HH2 0.020
TOX plan-2 HZ2 0.020
# ------------------------------------------------------
|
