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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
DTX DTX 'DIGITOXIGENIN ' non-polymer 61 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DTX
#
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
DTX O23 O O -0.500 0.000 0.000 0.000
DTX C23 C C 0.000 -1.232 0.192 -0.106
DTX O21 O O2 -0.500 -1.898 0.014 -1.150
DTX C21 C CH2 0.000 -3.335 0.329 -0.926
DTX H211 H H 0.000 -3.984 -0.538 -1.062
DTX H212 H H 0.000 -3.690 1.150 -1.552
DTX C20 C C 0.000 -3.355 0.752 0.523
DTX C22 C C1 0.000 -2.107 0.657 0.973
DTX H22 H H 0.000 -1.788 0.885 1.976
DTX C17 C CH1 0.000 -4.562 1.195 1.311
DTX H17 H H 0.000 -4.252 1.567 2.297
DTX C13 C CT 0.000 -5.553 0.012 1.475
DTX C18 C CH3 0.000 -4.837 -1.338 1.439
DTX H183 H H 0.000 -5.531 -2.113 1.642
DTX H182 H H 0.000 -4.412 -1.488 0.480
DTX H181 H H 0.000 -4.070 -1.352 2.170
DTX C14 C CT 0.000 -6.526 0.218 0.306
DTX O14 O OH1 0.000 -5.862 -0.219 -0.882
DTX H14O H H 0.000 -6.412 -0.017 -1.651
DTX C15 C CH2 0.000 -6.726 1.725 0.238
DTX H151 H H 0.000 -7.437 2.083 0.986
DTX H152 H H 0.000 -7.044 2.057 -0.753
DTX C16 C CH2 0.000 -5.321 2.293 0.546
DTX H162 H H 0.000 -5.392 3.188 1.168
DTX H161 H H 0.000 -4.788 2.532 -0.376
DTX C8 C CH1 0.000 -7.812 -0.557 0.439
DTX HC8 H H 0.000 -7.581 -1.630 0.380
DTX C9 C CH1 0.000 -8.484 -0.277 1.780
DTX HC9 H H 0.000 -8.733 0.791 1.855
DTX C11 C CH2 0.000 -7.512 -0.664 2.898
DTX H111 H H 0.000 -7.215 -1.709 2.786
DTX H112 H H 0.000 -7.991 -0.525 3.870
DTX C12 C CH2 0.000 -6.280 0.229 2.805
DTX H122 H H 0.000 -5.608 -0.011 3.632
DTX H121 H H 0.000 -6.594 1.272 2.884
DTX C10 C CT 0.000 -9.758 -1.117 1.903
DTX C19 C CH3 0.000 -9.398 -2.602 1.818
DTX H193 H H 0.000 -8.933 -2.801 0.888
DTX H192 H H 0.000 -8.734 -2.851 2.605
DTX H191 H H 0.000 -10.279 -3.185 1.904
DTX C5 C CH1 0.000 -10.716 -0.758 0.767
DTX HC5 H H 0.000 -11.629 -1.363 0.854
DTX C6 C CH2 0.000 -10.043 -1.043 -0.576
DTX HC61 H H 0.000 -10.729 -0.789 -1.387
DTX HC62 H H 0.000 -9.787 -2.103 -0.636
DTX C7 C CH2 0.000 -8.772 -0.201 -0.699
DTX HC72 H H 0.000 -9.030 0.858 -0.640
DTX HC71 H H 0.000 -8.292 -0.405 -1.658
DTX C4 C CH2 0.000 -11.079 0.723 0.852
DTX HC41 H H 0.000 -11.764 0.976 0.040
DTX HC42 H H 0.000 -10.173 1.325 0.763
DTX C3 C CH1 0.000 -11.752 1.007 2.196
DTX HC3 H H 0.000 -12.013 2.073 2.257
DTX O32 O OH1 0.000 -12.939 0.219 2.311
DTX H32O H H 0.000 -13.363 0.399 3.161
DTX C2 C CH2 0.000 -10.792 0.653 3.332
DTX HC21 H H 0.000 -11.272 0.856 4.292
DTX HC22 H H 0.000 -9.886 1.256 3.245
DTX C1 C CH2 0.000 -10.429 -0.830 3.247
DTX HC12 H H 0.000 -11.336 -1.432 3.338
DTX HC11 H H 0.000 -9.743 -1.083 4.059
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
DTX O23 n/a C23 START
DTX C23 O23 O21 .
DTX O21 C23 C21 .
DTX C21 O21 C20 .
DTX H211 C21 . .
DTX H212 C21 . .
DTX C20 C21 C17 .
DTX C22 C20 H22 .
DTX H22 C22 . .
DTX C17 C20 C13 .
DTX H17 C17 . .
DTX C13 C17 C14 .
DTX C18 C13 H181 .
DTX H183 C18 . .
DTX H182 C18 . .
DTX H181 C18 . .
DTX C14 C13 C8 .
DTX O14 C14 H14O .
DTX H14O O14 . .
DTX C15 C14 C16 .
DTX H151 C15 . .
DTX H152 C15 . .
DTX C16 C15 H161 .
DTX H162 C16 . .
DTX H161 C16 . .
DTX C8 C14 C9 .
DTX HC8 C8 . .
DTX C9 C8 C10 .
DTX HC9 C9 . .
DTX C11 C9 C12 .
DTX H111 C11 . .
DTX H112 C11 . .
DTX C12 C11 H121 .
DTX H122 C12 . .
DTX H121 C12 . .
DTX C10 C9 C5 .
DTX C19 C10 H191 .
DTX H193 C19 . .
DTX H192 C19 . .
DTX H191 C19 . .
DTX C5 C10 C4 .
DTX HC5 C5 . .
DTX C6 C5 C7 .
DTX HC61 C6 . .
DTX HC62 C6 . .
DTX C7 C6 HC71 .
DTX HC72 C7 . .
DTX HC71 C7 . .
DTX C4 C5 C3 .
DTX HC41 C4 . .
DTX HC42 C4 . .
DTX C3 C4 C2 .
DTX HC3 C3 . .
DTX O32 C3 H32O .
DTX H32O O32 . .
DTX C2 C3 C1 .
DTX HC21 C2 . .
DTX HC22 C2 . .
DTX C1 C2 HC11 .
DTX HC12 C1 . .
DTX HC11 C1 . END
DTX C23 C22 . ADD
DTX C17 C16 . ADD
DTX C13 C12 . ADD
DTX C8 C7 . ADD
DTX C10 C1 . 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
DTX C23 O23 deloc 1.220 0.020
DTX C23 C22 single 1.475 0.020
DTX O21 C23 deloc 1.454 0.020
DTX C22 C20 double 1.340 0.020
DTX H22 C22 single 1.077 0.020
DTX C21 O21 single 1.426 0.020
DTX C20 C21 single 1.510 0.020
DTX H211 C21 single 1.092 0.020
DTX H212 C21 single 1.092 0.020
DTX C17 C20 single 1.500 0.020
DTX C17 C16 single 1.524 0.020
DTX C13 C17 single 1.524 0.020
DTX H17 C17 single 1.099 0.020
DTX C16 C15 single 1.524 0.020
DTX H161 C16 single 1.092 0.020
DTX H162 C16 single 1.092 0.020
DTX C13 C12 single 1.524 0.020
DTX C18 C13 single 1.524 0.020
DTX C14 C13 single 1.524 0.020
DTX C12 C11 single 1.524 0.020
DTX H121 C12 single 1.092 0.020
DTX H122 C12 single 1.092 0.020
DTX C11 C9 single 1.524 0.020
DTX H111 C11 single 1.092 0.020
DTX H112 C11 single 1.092 0.020
DTX H181 C18 single 1.059 0.020
DTX H182 C18 single 1.059 0.020
DTX H183 C18 single 1.059 0.020
DTX C15 C14 single 1.524 0.020
DTX O14 C14 single 1.432 0.020
DTX C8 C14 single 1.524 0.020
DTX H151 C15 single 1.092 0.020
DTX H152 C15 single 1.092 0.020
DTX H14O O14 single 0.967 0.020
DTX C8 C7 single 1.524 0.020
DTX C9 C8 single 1.524 0.020
DTX HC8 C8 single 1.099 0.020
DTX C7 C6 single 1.524 0.020
DTX HC71 C7 single 1.092 0.020
DTX HC72 C7 single 1.092 0.020
DTX C10 C9 single 1.524 0.020
DTX HC9 C9 single 1.099 0.020
DTX C10 C1 single 1.524 0.020
DTX C19 C10 single 1.524 0.020
DTX C5 C10 single 1.524 0.020
DTX C1 C2 single 1.524 0.020
DTX HC11 C1 single 1.092 0.020
DTX HC12 C1 single 1.092 0.020
DTX H191 C19 single 1.059 0.020
DTX H192 C19 single 1.059 0.020
DTX H193 C19 single 1.059 0.020
DTX C6 C5 single 1.524 0.020
DTX C4 C5 single 1.524 0.020
DTX HC5 C5 single 1.099 0.020
DTX HC61 C6 single 1.092 0.020
DTX HC62 C6 single 1.092 0.020
DTX C3 C4 single 1.524 0.020
DTX HC41 C4 single 1.092 0.020
DTX HC42 C4 single 1.092 0.020
DTX C2 C3 single 1.524 0.020
DTX O32 C3 single 1.432 0.020
DTX HC3 C3 single 1.099 0.020
DTX HC21 C2 single 1.092 0.020
DTX HC22 C2 single 1.092 0.020
DTX H32O O32 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
DTX O23 C23 O21 119.000 3.000
DTX O23 C23 C22 120.500 3.000
DTX O21 C23 C22 120.000 3.000
DTX C23 O21 C21 120.000 3.000
DTX O21 C21 H211 109.470 3.000
DTX O21 C21 H212 109.470 3.000
DTX O21 C21 C20 109.470 3.000
DTX H211 C21 H212 107.900 3.000
DTX H211 C21 C20 109.470 3.000
DTX H212 C21 C20 109.470 3.000
DTX C21 C20 C22 120.000 3.000
DTX C21 C20 C17 120.000 3.000
DTX C22 C20 C17 120.000 3.000
DTX C20 C22 H22 120.000 3.000
DTX C20 C22 C23 120.000 3.000
DTX H22 C22 C23 120.000 3.000
DTX C20 C17 H17 108.810 3.000
DTX C20 C17 C13 109.470 3.000
DTX C20 C17 C16 109.470 3.000
DTX H17 C17 C13 108.340 3.000
DTX H17 C17 C16 108.340 3.000
DTX C13 C17 C16 111.000 3.000
DTX C17 C13 C18 111.000 3.000
DTX C17 C13 C14 111.000 3.000
DTX C17 C13 C12 111.000 3.000
DTX C18 C13 C14 111.000 3.000
DTX C18 C13 C12 111.000 3.000
DTX C14 C13 C12 111.000 3.000
DTX C13 C18 H183 109.470 3.000
DTX C13 C18 H182 109.470 3.000
DTX C13 C18 H181 109.470 3.000
DTX H183 C18 H182 109.470 3.000
DTX H183 C18 H181 109.470 3.000
DTX H182 C18 H181 109.470 3.000
DTX C13 C14 C15 111.000 3.000
DTX C13 C14 O14 109.470 3.000
DTX C13 C14 C8 111.000 3.000
DTX C15 C14 O14 109.470 3.000
DTX C15 C14 C8 111.000 3.000
DTX O14 C14 C8 109.470 3.000
DTX C14 C15 H151 109.470 3.000
DTX C14 C15 H152 109.470 3.000
DTX C14 C15 C16 111.000 3.000
DTX H151 C15 H152 107.900 3.000
DTX H151 C15 C16 109.470 3.000
DTX H152 C15 C16 109.470 3.000
DTX C15 C16 H162 109.470 3.000
DTX C15 C16 H161 109.470 3.000
DTX C15 C16 C17 111.000 3.000
DTX H162 C16 H161 107.900 3.000
DTX H162 C16 C17 109.470 3.000
DTX H161 C16 C17 109.470 3.000
DTX C14 O14 H14O 109.470 3.000
DTX C14 C8 HC8 108.340 3.000
DTX C14 C8 C9 111.000 3.000
DTX C14 C8 C7 111.000 3.000
DTX HC8 C8 C9 108.340 3.000
DTX HC8 C8 C7 108.340 3.000
DTX C9 C8 C7 111.000 3.000
DTX C8 C9 HC9 108.340 3.000
DTX C8 C9 C11 111.000 3.000
DTX C8 C9 C10 111.000 3.000
DTX HC9 C9 C11 108.340 3.000
DTX HC9 C9 C10 108.340 3.000
DTX C11 C9 C10 111.000 3.000
DTX C9 C11 H111 109.470 3.000
DTX C9 C11 H112 109.470 3.000
DTX C9 C11 C12 111.000 3.000
DTX H111 C11 H112 107.900 3.000
DTX H111 C11 C12 109.470 3.000
DTX H112 C11 C12 109.470 3.000
DTX C11 C12 H122 109.470 3.000
DTX C11 C12 H121 109.470 3.000
DTX C11 C12 C13 111.000 3.000
DTX H122 C12 H121 107.900 3.000
DTX H122 C12 C13 109.470 3.000
DTX H121 C12 C13 109.470 3.000
DTX C9 C10 C19 111.000 3.000
DTX C9 C10 C5 111.000 3.000
DTX C9 C10 C1 111.000 3.000
DTX C19 C10 C5 111.000 3.000
DTX C19 C10 C1 111.000 3.000
DTX C5 C10 C1 111.000 3.000
DTX C10 C19 H193 109.470 3.000
DTX C10 C19 H192 109.470 3.000
DTX C10 C19 H191 109.470 3.000
DTX H193 C19 H192 109.470 3.000
DTX H193 C19 H191 109.470 3.000
DTX H192 C19 H191 109.470 3.000
DTX C10 C5 HC5 108.340 3.000
DTX C10 C5 C6 111.000 3.000
DTX C10 C5 C4 111.000 3.000
DTX HC5 C5 C6 108.340 3.000
DTX HC5 C5 C4 108.340 3.000
DTX C6 C5 C4 109.470 3.000
DTX C5 C6 HC61 109.470 3.000
DTX C5 C6 HC62 109.470 3.000
DTX C5 C6 C7 111.000 3.000
DTX HC61 C6 HC62 107.900 3.000
DTX HC61 C6 C7 109.470 3.000
DTX HC62 C6 C7 109.470 3.000
DTX C6 C7 HC72 109.470 3.000
DTX C6 C7 HC71 109.470 3.000
DTX C6 C7 C8 111.000 3.000
DTX HC72 C7 HC71 107.900 3.000
DTX HC72 C7 C8 109.470 3.000
DTX HC71 C7 C8 109.470 3.000
DTX C5 C4 HC41 109.470 3.000
DTX C5 C4 HC42 109.470 3.000
DTX C5 C4 C3 111.000 3.000
DTX HC41 C4 HC42 107.900 3.000
DTX HC41 C4 C3 109.470 3.000
DTX HC42 C4 C3 109.470 3.000
DTX C4 C3 HC3 108.340 3.000
DTX C4 C3 O32 109.470 3.000
DTX C4 C3 C2 109.470 3.000
DTX HC3 C3 O32 109.470 3.000
DTX HC3 C3 C2 108.340 3.000
DTX O32 C3 C2 109.470 3.000
DTX C3 O32 H32O 109.470 3.000
DTX C3 C2 HC21 109.470 3.000
DTX C3 C2 HC22 109.470 3.000
DTX C3 C2 C1 111.000 3.000
DTX HC21 C2 HC22 107.900 3.000
DTX HC21 C2 C1 109.470 3.000
DTX HC22 C2 C1 109.470 3.000
DTX C2 C1 HC12 109.470 3.000
DTX C2 C1 HC11 109.470 3.000
DTX C2 C1 C10 111.000 3.000
DTX HC12 C1 HC11 107.900 3.000
DTX HC12 C1 C10 109.470 3.000
DTX HC11 C1 C10 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
DTX var_1 O23 C23 C22 C20 180.000 20.000 1
DTX var_2 O23 C23 O21 C21 180.000 20.000 1
DTX var_3 C23 O21 C21 C20 0.000 20.000 1
DTX var_4 O21 C21 C20 C17 180.000 20.000 3
DTX var_5 C21 C20 C22 C23 0.000 20.000 1
DTX var_6 C21 C20 C17 C13 65.969 20.000 3
DTX var_7 C20 C17 C16 C15 120.000 20.000 3
DTX var_8 C20 C17 C13 C14 -90.000 20.000 1
DTX var_9 C17 C13 C12 C11 180.000 20.000 1
DTX var_10 C17 C13 C18 H181 54.884 20.000 1
DTX var_11 C17 C13 C14 C8 -150.000 20.000 1
DTX var_12 C13 C14 C15 C16 30.000 20.000 1
DTX var_13 C14 C15 C16 C17 -30.000 20.000 3
DTX var_14 C13 C14 O14 H14O -174.106 20.000 1
DTX var_15 C13 C14 C8 C9 60.000 20.000 1
DTX var_16 C14 C8 C7 C6 180.000 20.000 3
DTX var_17 C14 C8 C9 C10 180.000 20.000 3
DTX var_18 C8 C9 C11 C12 60.000 20.000 3
DTX var_19 C9 C11 C12 C13 -60.000 20.000 3
DTX var_20 C8 C9 C10 C5 -60.000 20.000 1
DTX var_21 C9 C10 C1 C2 60.000 20.000 1
DTX var_22 C9 C10 C19 H191 179.985 20.000 1
DTX var_23 C9 C10 C5 C4 -60.000 20.000 1
DTX var_24 C10 C5 C6 C7 -60.000 20.000 3
DTX var_25 C5 C6 C7 C8 60.000 20.000 3
DTX var_26 C10 C5 C4 C3 -60.000 20.000 3
DTX var_27 C5 C4 C3 C2 60.000 20.000 3
DTX var_28 C4 C3 O32 H32O 179.972 20.000 1
DTX var_29 C4 C3 C2 C1 -60.000 20.000 3
DTX var_30 C3 C2 C1 C10 60.000 20.000 3
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
DTX chir_01 C17 C20 C16 C13 negativ
DTX chir_02 C13 C17 C12 C18 positiv
DTX chir_03 C14 C13 C15 O14 negativ
DTX chir_04 C8 C14 C7 C9 positiv
DTX chir_05 C9 C11 C8 C10 negativ
DTX chir_06 C10 C9 C1 C19 positiv
DTX chir_07 C5 C10 C6 C4 positiv
DTX chir_08 C3 C4 C2 O32 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
DTX plan-1 C23 0.020
DTX plan-1 O23 0.020
DTX plan-1 C22 0.020
DTX plan-1 O21 0.020
DTX plan-1 H22 0.020
DTX plan-2 C22 0.020
DTX plan-2 C23 0.020
DTX plan-2 C20 0.020
DTX plan-2 H22 0.020
DTX plan-3 C20 0.020
DTX plan-3 C22 0.020
DTX plan-3 C21 0.020
DTX plan-3 C17 0.020
DTX plan-3 H22 0.020
# ------------------------------------------------------
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