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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
DOG DOG 'DIGOXIGENIN ' non-polymer 62 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DOG
#
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
DOG O23 O O -0.500 0.000 0.000 0.000
DOG C23 C C 0.000 -1.231 0.183 -0.131
DOG O21 O O2 -0.500 -1.878 -0.029 -1.180
DOG C21 C CH2 0.000 -3.319 0.286 -0.990
DOG H211 H H 0.000 -3.962 -0.588 -1.111
DOG H212 H H 0.000 -3.667 1.087 -1.647
DOG C20 C C 0.000 -3.366 0.753 0.444
DOG C22 C C1 0.000 -2.125 0.676 0.918
DOG H22 H H 0.000 -1.825 0.937 1.919
DOG C17 C CH1 0.000 -4.587 1.213 1.199
DOG H17 H H 0.000 -4.295 1.616 2.179
DOG C13 C CT 0.000 -5.576 0.033 1.382
DOG C18 C CH3 0.000 -4.854 -1.316 1.399
DOG H183 H H 0.000 -5.549 -2.087 1.615
DOG H182 H H 0.000 -4.414 -1.495 0.453
DOG H181 H H 0.000 -4.099 -1.305 2.143
DOG C14 C CT 0.000 -6.529 0.199 0.189
DOG O14 O OH1 0.000 -5.844 -0.269 -0.973
DOG H14O H H 0.000 -6.383 -0.093 -1.757
DOG C15 C CH2 0.000 -6.736 1.702 0.074
DOG H151 H H 0.000 -7.460 2.078 0.800
DOG H152 H H 0.000 -7.039 2.003 -0.931
DOG C16 C CH2 0.000 -5.338 2.285 0.389
DOG H162 H H 0.000 -5.422 3.199 0.981
DOG H161 H H 0.000 -4.789 2.499 -0.531
DOG C8 C CH1 0.000 -7.814 -0.579 0.324
DOG HC8 H H 0.000 -7.578 -1.652 0.302
DOG C9 C CH1 0.000 -8.512 -0.261 1.645
DOG HC9 H H 0.000 -8.768 0.807 1.683
DOG C11 C CH2 0.000 -7.557 -0.608 2.793
DOG H111 H H 0.000 -7.254 -1.655 2.719
DOG H112 H H 0.000 -8.053 -0.441 3.751
DOG C12 C CH1 0.000 -6.327 0.287 2.691
DOG H12 H H 0.000 -6.642 1.339 2.729
DOG O12 O OH1 0.000 -5.457 0.019 3.792
DOG H12O H H 0.000 -5.923 0.196 4.621
DOG C10 C CT 0.000 -9.783 -1.105 1.771
DOG C19 C CH3 0.000 -9.414 -2.589 1.738
DOG H193 H H 0.000 -8.931 -2.814 0.823
DOG H192 H H 0.000 -8.762 -2.810 2.544
DOG H191 H H 0.000 -10.292 -3.174 1.826
DOG C1 C CH2 0.000 -10.479 -0.782 3.094
DOG HC11 H H 0.000 -9.806 -1.009 3.923
DOG HC12 H H 0.000 -11.384 -1.386 3.184
DOG C2 C CH2 0.000 -10.850 0.701 3.127
DOG HC21 H H 0.000 -9.944 1.304 3.038
DOG HC22 H H 0.000 -11.347 0.931 4.071
DOG C3 C CH1 0.000 -11.792 1.017 1.962
DOG HC3 H H 0.000 -12.058 2.083 1.986
DOG O32 O OH1 0.000 -12.977 0.227 2.081
DOG H32O H H 0.000 -13.418 0.432 2.917
DOG C4 C CH2 0.000 -11.094 0.695 0.641
DOG HC41 H H 0.000 -10.190 1.300 0.550
DOG HC42 H H 0.000 -11.766 0.921 -0.189
DOG C5 C CH1 0.000 -10.722 -0.787 0.608
DOG HC5 H H 0.000 -11.634 -1.394 0.698
DOG C6 C CH2 0.000 -10.025 -1.109 -0.714
DOG HC61 H H 0.000 -10.698 -0.884 -1.544
DOG HC62 H H 0.000 -9.761 -2.169 -0.738
DOG C7 C CH2 0.000 -8.755 -0.263 -0.840
DOG HC72 H H 0.000 -9.020 0.796 -0.819
DOG HC71 H H 0.000 -8.258 -0.493 -1.785
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
DOG O23 n/a C23 START
DOG C23 O23 O21 .
DOG O21 C23 C21 .
DOG C21 O21 C20 .
DOG H211 C21 . .
DOG H212 C21 . .
DOG C20 C21 C17 .
DOG C22 C20 H22 .
DOG H22 C22 . .
DOG C17 C20 C13 .
DOG H17 C17 . .
DOG C13 C17 C14 .
DOG C18 C13 H181 .
DOG H183 C18 . .
DOG H182 C18 . .
DOG H181 C18 . .
DOG C14 C13 C8 .
DOG O14 C14 H14O .
DOG H14O O14 . .
DOG C15 C14 C16 .
DOG H151 C15 . .
DOG H152 C15 . .
DOG C16 C15 H161 .
DOG H162 C16 . .
DOG H161 C16 . .
DOG C8 C14 C9 .
DOG HC8 C8 . .
DOG C9 C8 C10 .
DOG HC9 C9 . .
DOG C11 C9 C12 .
DOG H111 C11 . .
DOG H112 C11 . .
DOG C12 C11 O12 .
DOG H12 C12 . .
DOG O12 C12 H12O .
DOG H12O O12 . .
DOG C10 C9 C1 .
DOG C19 C10 H191 .
DOG H193 C19 . .
DOG H192 C19 . .
DOG H191 C19 . .
DOG C1 C10 C2 .
DOG HC11 C1 . .
DOG HC12 C1 . .
DOG C2 C1 C3 .
DOG HC21 C2 . .
DOG HC22 C2 . .
DOG C3 C2 C4 .
DOG HC3 C3 . .
DOG O32 C3 H32O .
DOG H32O O32 . .
DOG C4 C3 C5 .
DOG HC41 C4 . .
DOG HC42 C4 . .
DOG C5 C4 C6 .
DOG HC5 C5 . .
DOG C6 C5 C7 .
DOG HC61 C6 . .
DOG HC62 C6 . .
DOG C7 C6 HC71 .
DOG HC72 C7 . .
DOG HC71 C7 . END
DOG C23 C22 . ADD
DOG C17 C16 . ADD
DOG C13 C12 . ADD
DOG C8 C7 . ADD
DOG C10 C5 . 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
DOG C23 O23 deloc 1.220 0.020
DOG C23 C22 single 1.475 0.020
DOG O21 C23 deloc 1.454 0.020
DOG C22 C20 double 1.340 0.020
DOG H22 C22 single 1.077 0.020
DOG C21 O21 single 1.426 0.020
DOG C20 C21 single 1.510 0.020
DOG H211 C21 single 1.092 0.020
DOG H212 C21 single 1.092 0.020
DOG C17 C20 single 1.500 0.020
DOG C17 C16 single 1.524 0.020
DOG C13 C17 single 1.524 0.020
DOG H17 C17 single 1.099 0.020
DOG C16 C15 single 1.524 0.020
DOG H161 C16 single 1.092 0.020
DOG H162 C16 single 1.092 0.020
DOG C18 C13 single 1.524 0.020
DOG C13 C12 single 1.524 0.020
DOG C14 C13 single 1.524 0.020
DOG H181 C18 single 1.059 0.020
DOG H182 C18 single 1.059 0.020
DOG H183 C18 single 1.059 0.020
DOG O12 C12 single 1.432 0.020
DOG C12 C11 single 1.524 0.020
DOG H12 C12 single 1.099 0.020
DOG H12O O12 single 0.967 0.020
DOG C15 C14 single 1.524 0.020
DOG O14 C14 single 1.432 0.020
DOG C8 C14 single 1.524 0.020
DOG H151 C15 single 1.092 0.020
DOG H152 C15 single 1.092 0.020
DOG H14O O14 single 0.967 0.020
DOG C8 C7 single 1.524 0.020
DOG C9 C8 single 1.524 0.020
DOG HC8 C8 single 1.099 0.020
DOG C7 C6 single 1.524 0.020
DOG HC71 C7 single 1.092 0.020
DOG HC72 C7 single 1.092 0.020
DOG C11 C9 single 1.524 0.020
DOG C10 C9 single 1.524 0.020
DOG HC9 C9 single 1.099 0.020
DOG H111 C11 single 1.092 0.020
DOG H112 C11 single 1.092 0.020
DOG C19 C10 single 1.524 0.020
DOG C10 C5 single 1.524 0.020
DOG C1 C10 single 1.524 0.020
DOG H191 C19 single 1.059 0.020
DOG H192 C19 single 1.059 0.020
DOG H193 C19 single 1.059 0.020
DOG C6 C5 single 1.524 0.020
DOG C5 C4 single 1.524 0.020
DOG HC5 C5 single 1.099 0.020
DOG HC61 C6 single 1.092 0.020
DOG HC62 C6 single 1.092 0.020
DOG C4 C3 single 1.524 0.020
DOG HC41 C4 single 1.092 0.020
DOG HC42 C4 single 1.092 0.020
DOG O32 C3 single 1.432 0.020
DOG C3 C2 single 1.524 0.020
DOG HC3 C3 single 1.099 0.020
DOG H32O O32 single 0.967 0.020
DOG C2 C1 single 1.524 0.020
DOG HC21 C2 single 1.092 0.020
DOG HC22 C2 single 1.092 0.020
DOG HC11 C1 single 1.092 0.020
DOG HC12 C1 single 1.092 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
DOG O23 C23 O21 119.000 3.000
DOG O23 C23 C22 120.500 3.000
DOG O21 C23 C22 120.000 3.000
DOG C23 O21 C21 120.000 3.000
DOG O21 C21 H211 109.470 3.000
DOG O21 C21 H212 109.470 3.000
DOG O21 C21 C20 109.470 3.000
DOG H211 C21 H212 107.900 3.000
DOG H211 C21 C20 109.470 3.000
DOG H212 C21 C20 109.470 3.000
DOG C21 C20 C22 120.000 3.000
DOG C21 C20 C17 120.000 3.000
DOG C22 C20 C17 120.000 3.000
DOG C20 C22 H22 120.000 3.000
DOG C20 C22 C23 120.000 3.000
DOG H22 C22 C23 120.000 3.000
DOG C20 C17 H17 108.810 3.000
DOG C20 C17 C13 109.470 3.000
DOG C20 C17 C16 109.470 3.000
DOG H17 C17 C13 108.340 3.000
DOG H17 C17 C16 108.340 3.000
DOG C13 C17 C16 111.000 3.000
DOG C17 C13 C18 111.000 3.000
DOG C17 C13 C14 111.000 3.000
DOG C17 C13 C12 111.000 3.000
DOG C18 C13 C14 111.000 3.000
DOG C18 C13 C12 111.000 3.000
DOG C14 C13 C12 111.000 3.000
DOG C13 C18 H183 109.470 3.000
DOG C13 C18 H182 109.470 3.000
DOG C13 C18 H181 109.470 3.000
DOG H183 C18 H182 109.470 3.000
DOG H183 C18 H181 109.470 3.000
DOG H182 C18 H181 109.470 3.000
DOG C13 C14 C15 111.000 3.000
DOG C13 C14 O14 109.470 3.000
DOG C13 C14 C8 111.000 3.000
DOG C15 C14 O14 109.470 3.000
DOG C15 C14 C8 111.000 3.000
DOG O14 C14 C8 109.470 3.000
DOG C14 C15 H151 109.470 3.000
DOG C14 C15 H152 109.470 3.000
DOG C14 C15 C16 111.000 3.000
DOG H151 C15 H152 107.900 3.000
DOG H151 C15 C16 109.470 3.000
DOG H152 C15 C16 109.470 3.000
DOG C15 C16 H162 109.470 3.000
DOG C15 C16 H161 109.470 3.000
DOG C15 C16 C17 111.000 3.000
DOG H162 C16 H161 107.900 3.000
DOG H162 C16 C17 109.470 3.000
DOG H161 C16 C17 109.470 3.000
DOG C14 O14 H14O 109.470 3.000
DOG C14 C8 HC8 108.340 3.000
DOG C14 C8 C9 111.000 3.000
DOG C14 C8 C7 111.000 3.000
DOG HC8 C8 C9 108.340 3.000
DOG HC8 C8 C7 108.340 3.000
DOG C9 C8 C7 111.000 3.000
DOG C8 C9 HC9 108.340 3.000
DOG C8 C9 C11 111.000 3.000
DOG C8 C9 C10 111.000 3.000
DOG HC9 C9 C11 108.340 3.000
DOG HC9 C9 C10 108.340 3.000
DOG C11 C9 C10 111.000 3.000
DOG C9 C11 H111 109.470 3.000
DOG C9 C11 H112 109.470 3.000
DOG C9 C11 C12 111.000 3.000
DOG H111 C11 H112 107.900 3.000
DOG H111 C11 C12 109.470 3.000
DOG H112 C11 C12 109.470 3.000
DOG C11 C12 H12 108.340 3.000
DOG C11 C12 O12 109.470 3.000
DOG C11 C12 C13 111.000 3.000
DOG H12 C12 O12 109.470 3.000
DOG H12 C12 C13 108.340 3.000
DOG O12 C12 C13 109.470 3.000
DOG C12 O12 H12O 109.470 3.000
DOG C9 C10 C19 111.000 3.000
DOG C9 C10 C1 111.000 3.000
DOG C9 C10 C5 111.000 3.000
DOG C19 C10 C1 111.000 3.000
DOG C19 C10 C5 111.000 3.000
DOG C1 C10 C5 111.000 3.000
DOG C10 C19 H193 109.470 3.000
DOG C10 C19 H192 109.470 3.000
DOG C10 C19 H191 109.470 3.000
DOG H193 C19 H192 109.470 3.000
DOG H193 C19 H191 109.470 3.000
DOG H192 C19 H191 109.470 3.000
DOG C10 C1 HC11 109.470 3.000
DOG C10 C1 HC12 109.470 3.000
DOG C10 C1 C2 111.000 3.000
DOG HC11 C1 HC12 107.900 3.000
DOG HC11 C1 C2 109.470 3.000
DOG HC12 C1 C2 109.470 3.000
DOG C1 C2 HC21 109.470 3.000
DOG C1 C2 HC22 109.470 3.000
DOG C1 C2 C3 111.000 3.000
DOG HC21 C2 HC22 107.900 3.000
DOG HC21 C2 C3 109.470 3.000
DOG HC22 C2 C3 109.470 3.000
DOG C2 C3 HC3 108.340 3.000
DOG C2 C3 O32 109.470 3.000
DOG C2 C3 C4 109.470 3.000
DOG HC3 C3 O32 109.470 3.000
DOG HC3 C3 C4 108.340 3.000
DOG O32 C3 C4 109.470 3.000
DOG C3 O32 H32O 109.470 3.000
DOG C3 C4 HC41 109.470 3.000
DOG C3 C4 HC42 109.470 3.000
DOG C3 C4 C5 111.000 3.000
DOG HC41 C4 HC42 107.900 3.000
DOG HC41 C4 C5 109.470 3.000
DOG HC42 C4 C5 109.470 3.000
DOG C4 C5 HC5 108.340 3.000
DOG C4 C5 C6 109.470 3.000
DOG C4 C5 C10 111.000 3.000
DOG HC5 C5 C6 108.340 3.000
DOG HC5 C5 C10 108.340 3.000
DOG C6 C5 C10 111.000 3.000
DOG C5 C6 HC61 109.470 3.000
DOG C5 C6 HC62 109.470 3.000
DOG C5 C6 C7 111.000 3.000
DOG HC61 C6 HC62 107.900 3.000
DOG HC61 C6 C7 109.470 3.000
DOG HC62 C6 C7 109.470 3.000
DOG C6 C7 HC72 109.470 3.000
DOG C6 C7 HC71 109.470 3.000
DOG C6 C7 C8 111.000 3.000
DOG HC72 C7 HC71 107.900 3.000
DOG HC72 C7 C8 109.470 3.000
DOG HC71 C7 C8 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
DOG var_1 O23 C23 C22 C20 180.000 20.000 1
DOG var_2 O23 C23 O21 C21 180.000 20.000 1
DOG var_3 C23 O21 C21 C20 0.000 20.000 1
DOG var_4 O21 C21 C20 C17 180.000 20.000 3
DOG var_5 C21 C20 C22 C23 0.000 20.000 1
DOG var_6 C21 C20 C17 C13 65.893 20.000 3
DOG var_7 C20 C17 C16 C15 120.000 20.000 3
DOG var_8 C20 C17 C13 C14 -90.000 20.000 1
DOG var_9 C17 C13 C12 C11 180.000 20.000 1
DOG var_10 C17 C13 C18 H181 54.826 20.000 1
DOG var_11 C17 C13 C14 C8 -150.000 20.000 1
DOG var_12 C13 C14 C15 C16 30.000 20.000 1
DOG var_13 C14 C15 C16 C17 -30.000 20.000 3
DOG var_14 C13 C14 O14 H14O -174.129 20.000 1
DOG var_15 C13 C14 C8 C9 60.000 20.000 1
DOG var_16 C14 C8 C7 C6 180.000 20.000 3
DOG var_17 C14 C8 C9 C10 180.000 20.000 3
DOG var_18 C8 C9 C11 C12 60.000 20.000 3
DOG var_19 C9 C11 C12 O12 180.000 20.000 3
DOG var_20 C11 C12 O12 H12O -59.858 20.000 1
DOG var_21 C8 C9 C10 C1 180.000 20.000 1
DOG var_22 C9 C10 C5 C4 -60.000 20.000 1
DOG var_23 C9 C10 C19 H191 179.989 20.000 1
DOG var_24 C9 C10 C1 C2 60.000 20.000 1
DOG var_25 C10 C1 C2 C3 60.000 20.000 3
DOG var_26 C1 C2 C3 C4 -60.000 20.000 3
DOG var_27 C2 C3 O32 H32O 60.033 20.000 1
DOG var_28 C2 C3 C4 C5 60.000 20.000 3
DOG var_29 C3 C4 C5 C6 180.000 20.000 3
DOG var_30 C4 C5 C6 C7 60.000 20.000 3
DOG var_31 C5 C6 C7 C8 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
DOG chir_01 C17 C20 C16 C13 negativ
DOG chir_02 C13 C17 C18 C12 negativ
DOG chir_03 C12 C13 O12 C11 positiv
DOG chir_04 C14 C13 C15 O14 negativ
DOG chir_05 C8 C14 C7 C9 positiv
DOG chir_06 C9 C8 C11 C10 positiv
DOG chir_07 C10 C9 C19 C5 positiv
DOG chir_08 C5 C10 C6 C4 positiv
DOG chir_09 C3 C4 O32 C2 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
DOG plan-1 C23 0.020
DOG plan-1 O23 0.020
DOG plan-1 C22 0.020
DOG plan-1 O21 0.020
DOG plan-1 H22 0.020
DOG plan-2 C22 0.020
DOG plan-2 C23 0.020
DOG plan-2 C20 0.020
DOG plan-2 H22 0.020
DOG plan-3 C20 0.020
DOG plan-3 C22 0.020
DOG plan-3 C21 0.020
DOG plan-3 C17 0.020
DOG plan-3 H22 0.020
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