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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
AS4 AS4 'ALDOSTERONE ' non-polymer 54 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AS4
#
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
AS4 O3 O O 0.000 0.000 0.000 0.000
AS4 C18 C C 0.000 -0.692 0.470 -0.871
AS4 C19 C CH2 0.000 -0.396 1.848 -1.407
AS4 H191 H H 0.000 -1.261 2.494 -1.244
AS4 H192 H H 0.000 -0.187 1.785 -2.477
AS4 O4 O OH1 0.000 0.739 2.388 -0.729
AS4 HO4 H H 0.000 0.928 3.272 -1.073
AS4 C17 C CH1 0.000 -1.849 -0.321 -1.423
AS4 H17 H H 0.000 -1.974 -0.107 -2.494
AS4 C16 C CH2 0.000 -1.615 -1.837 -1.209
AS4 H161 H H 0.000 -0.693 -2.015 -0.652
AS4 H162 H H 0.000 -1.569 -2.364 -2.164
AS4 C20 C CH2 0.000 -2.827 -2.356 -0.388
AS4 H202 H H 0.000 -2.634 -2.362 0.687
AS4 H201 H H 0.000 -3.154 -3.349 -0.704
AS4 C C CT 0.000 -3.140 0.010 -0.670
AS4 C6 C C1 0.000 -2.822 0.352 0.763
AS4 H6 H H 0.000 -2.623 1.373 1.041
AS4 O1 O O 0.000 -2.789 -0.519 1.599
AS4 C1 C CH1 0.000 -3.921 -1.330 -0.706
AS4 H1 H H 0.000 -4.331 -1.508 -1.710
AS4 C2 C CH1 0.000 -5.042 -1.225 0.313
AS4 H2 H H 0.000 -4.615 -1.011 1.303
AS4 C14 C CH2 0.000 -5.815 -2.545 0.369
AS4 H141 H H 0.000 -5.128 -3.362 0.602
AS4 H142 H H 0.000 -6.288 -2.734 -0.597
AS4 C13 C CH2 0.000 -6.888 -2.454 1.456
AS4 H132 H H 0.000 -6.416 -2.347 2.434
AS4 H131 H H 0.000 -7.502 -3.358 1.446
AS4 C8 C C 0.000 -7.761 -1.245 1.179
AS4 C3 C CH1 0.000 -5.985 -0.083 -0.090
AS4 H3 H H 0.000 -6.462 -0.380 -1.034
AS4 C4 C CH1 0.000 -5.243 1.242 -0.358
AS4 H4 H H 0.000 -5.939 1.975 -0.790
AS4 O O OH1 0.000 -4.808 1.690 0.927
AS4 HO H H 0.000 -4.358 2.541 0.836
AS4 C5 C CH2 0.000 -4.020 1.087 -1.276
AS4 H52 H H 0.000 -3.462 2.024 -1.334
AS4 H51 H H 0.000 -4.328 0.786 -2.279
AS4 C7 C CT 0.000 -7.105 0.081 0.944
AS4 C15 C CH3 0.000 -6.469 0.535 2.260
AS4 H153 H H 0.000 -5.602 -0.043 2.452
AS4 H152 H H 0.000 -6.203 1.558 2.191
AS4 H151 H H 0.000 -7.162 0.404 3.052
AS4 C12 C CH2 0.000 -8.057 1.171 0.483
AS4 H121 H H 0.000 -8.232 1.044 -0.587
AS4 H122 H H 0.000 -7.583 2.138 0.661
AS4 C11 C CH2 0.000 -9.389 1.108 1.230
AS4 H111 H H 0.000 -10.074 1.870 0.852
AS4 H112 H H 0.000 -9.234 1.259 2.300
AS4 C10 C C 0.000 -9.979 -0.269 0.992
AS4 O2 O O 0.000 -11.129 -0.416 0.636
AS4 C9 C C1 0.000 -9.086 -1.411 1.214
AS4 H9 H H 0.000 -9.500 -2.386 1.407
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
AS4 O3 n/a C18 START
AS4 C18 O3 C17 .
AS4 C19 C18 O4 .
AS4 H191 C19 . .
AS4 H192 C19 . .
AS4 O4 C19 HO4 .
AS4 HO4 O4 . .
AS4 C17 C18 C .
AS4 H17 C17 . .
AS4 C16 C17 C20 .
AS4 H161 C16 . .
AS4 H162 C16 . .
AS4 C20 C16 H201 .
AS4 H202 C20 . .
AS4 H201 C20 . .
AS4 C C17 C1 .
AS4 C6 C O1 .
AS4 H6 C6 . .
AS4 O1 C6 . .
AS4 C1 C C2 .
AS4 H1 C1 . .
AS4 C2 C1 C3 .
AS4 H2 C2 . .
AS4 C14 C2 C13 .
AS4 H141 C14 . .
AS4 H142 C14 . .
AS4 C13 C14 C8 .
AS4 H132 C13 . .
AS4 H131 C13 . .
AS4 C8 C13 . .
AS4 C3 C2 C7 .
AS4 H3 C3 . .
AS4 C4 C3 C5 .
AS4 H4 C4 . .
AS4 O C4 HO .
AS4 HO O . .
AS4 C5 C4 H51 .
AS4 H52 C5 . .
AS4 H51 C5 . .
AS4 C7 C3 C12 .
AS4 C15 C7 H151 .
AS4 H153 C15 . .
AS4 H152 C15 . .
AS4 H151 C15 . .
AS4 C12 C7 C11 .
AS4 H121 C12 . .
AS4 H122 C12 . .
AS4 C11 C12 C10 .
AS4 H111 C11 . .
AS4 H112 C11 . .
AS4 C10 C11 C9 .
AS4 O2 C10 . .
AS4 C9 C10 H9 .
AS4 H9 C9 . END
AS4 C1 C20 . ADD
AS4 C5 C . ADD
AS4 C7 C8 . ADD
AS4 C8 C9 . 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
AS4 C1 C20 single 1.524 0.020
AS4 C1 C single 1.524 0.020
AS4 C2 C1 single 1.524 0.020
AS4 H1 C1 single 1.099 0.020
AS4 C5 C single 1.524 0.020
AS4 C5 C4 single 1.524 0.020
AS4 H51 C5 single 1.092 0.020
AS4 H52 C5 single 1.092 0.020
AS4 C6 C single 1.510 0.020
AS4 O1 C6 double 1.220 0.020
AS4 H6 C6 single 1.077 0.020
AS4 C7 C8 single 1.507 0.020
AS4 C15 C7 single 1.524 0.020
AS4 C7 C3 single 1.524 0.020
AS4 C12 C7 single 1.524 0.020
AS4 C8 C9 double 1.340 0.020
AS4 C8 C13 single 1.510 0.020
AS4 C9 C10 single 1.475 0.020
AS4 H9 C9 single 1.077 0.020
AS4 O2 C10 double 1.220 0.020
AS4 C10 C11 single 1.510 0.020
AS4 H151 C15 single 1.059 0.020
AS4 H152 C15 single 1.059 0.020
AS4 H153 C15 single 1.059 0.020
AS4 C16 C17 single 1.524 0.020
AS4 C20 C16 single 1.524 0.020
AS4 H161 C16 single 1.092 0.020
AS4 H162 C16 single 1.092 0.020
AS4 C17 C18 single 1.500 0.020
AS4 C C17 single 1.524 0.020
AS4 H17 C17 single 1.099 0.020
AS4 C19 C18 single 1.510 0.020
AS4 C18 O3 double 1.220 0.020
AS4 O4 C19 single 1.432 0.020
AS4 H191 C19 single 1.092 0.020
AS4 H192 C19 single 1.092 0.020
AS4 H201 C20 single 1.092 0.020
AS4 H202 C20 single 1.092 0.020
AS4 C3 C2 single 1.524 0.020
AS4 C14 C2 single 1.524 0.020
AS4 H2 C2 single 1.099 0.020
AS4 C4 C3 single 1.524 0.020
AS4 H3 C3 single 1.099 0.020
AS4 O C4 single 1.432 0.020
AS4 H4 C4 single 1.099 0.020
AS4 HO O single 0.967 0.020
AS4 C11 C12 single 1.524 0.020
AS4 H111 C11 single 1.092 0.020
AS4 H112 C11 single 1.092 0.020
AS4 H121 C12 single 1.092 0.020
AS4 H122 C12 single 1.092 0.020
AS4 C13 C14 single 1.524 0.020
AS4 H131 C13 single 1.092 0.020
AS4 H132 C13 single 1.092 0.020
AS4 H141 C14 single 1.092 0.020
AS4 H142 C14 single 1.092 0.020
AS4 HO4 O4 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
AS4 O3 C18 C19 120.500 3.000
AS4 O3 C18 C17 120.500 3.000
AS4 C19 C18 C17 120.000 3.000
AS4 C18 C19 H191 109.470 3.000
AS4 C18 C19 H192 109.470 3.000
AS4 C18 C19 O4 109.500 3.000
AS4 H191 C19 H192 107.900 3.000
AS4 H191 C19 O4 109.470 3.000
AS4 H192 C19 O4 109.470 3.000
AS4 C19 O4 HO4 109.470 3.000
AS4 C18 C17 H17 108.810 3.000
AS4 C18 C17 C16 109.470 3.000
AS4 C18 C17 C 109.470 3.000
AS4 H17 C17 C16 108.340 3.000
AS4 H17 C17 C 108.340 3.000
AS4 C16 C17 C 111.000 3.000
AS4 C17 C16 H161 109.470 3.000
AS4 C17 C16 H162 109.470 3.000
AS4 C17 C16 C20 111.000 3.000
AS4 H161 C16 H162 107.900 3.000
AS4 H161 C16 C20 109.470 3.000
AS4 H162 C16 C20 109.470 3.000
AS4 C16 C20 H202 109.470 3.000
AS4 C16 C20 H201 109.470 3.000
AS4 C16 C20 C1 111.000 3.000
AS4 H202 C20 H201 107.900 3.000
AS4 H202 C20 C1 109.470 3.000
AS4 H201 C20 C1 109.470 3.000
AS4 C17 C C6 109.470 3.000
AS4 C17 C C1 111.000 3.000
AS4 C17 C C5 111.000 3.000
AS4 C6 C C1 109.470 3.000
AS4 C6 C C5 109.470 3.000
AS4 C1 C C5 111.000 3.000
AS4 C C6 H6 120.000 3.000
AS4 C C6 O1 120.500 3.000
AS4 H6 C6 O1 123.000 3.000
AS4 C C1 H1 108.340 3.000
AS4 C C1 C2 111.000 3.000
AS4 C C1 C20 111.000 3.000
AS4 H1 C1 C2 108.340 3.000
AS4 H1 C1 C20 108.340 3.000
AS4 C2 C1 C20 111.000 3.000
AS4 C1 C2 H2 108.340 3.000
AS4 C1 C2 C14 111.000 3.000
AS4 C1 C2 C3 111.000 3.000
AS4 H2 C2 C14 108.340 3.000
AS4 H2 C2 C3 108.340 3.000
AS4 C14 C2 C3 111.000 3.000
AS4 C2 C14 H141 109.470 3.000
AS4 C2 C14 H142 109.470 3.000
AS4 C2 C14 C13 111.000 3.000
AS4 H141 C14 H142 107.900 3.000
AS4 H141 C14 C13 109.470 3.000
AS4 H142 C14 C13 109.470 3.000
AS4 C14 C13 H132 109.470 3.000
AS4 C14 C13 H131 109.470 3.000
AS4 C14 C13 C8 109.470 3.000
AS4 H132 C13 H131 107.900 3.000
AS4 H132 C13 C8 109.470 3.000
AS4 H131 C13 C8 109.470 3.000
AS4 C13 C8 C7 120.000 3.000
AS4 C13 C8 C9 120.000 3.000
AS4 C7 C8 C9 120.000 3.000
AS4 C2 C3 H3 108.340 3.000
AS4 C2 C3 C4 111.000 3.000
AS4 C2 C3 C7 111.000 3.000
AS4 H3 C3 C4 108.340 3.000
AS4 H3 C3 C7 108.340 3.000
AS4 C4 C3 C7 111.000 3.000
AS4 C3 C4 H4 108.340 3.000
AS4 C3 C4 O 109.470 3.000
AS4 C3 C4 C5 111.000 3.000
AS4 H4 C4 O 109.470 3.000
AS4 H4 C4 C5 108.340 3.000
AS4 O C4 C5 109.470 3.000
AS4 C4 O HO 109.470 3.000
AS4 C4 C5 H52 109.470 3.000
AS4 C4 C5 H51 109.470 3.000
AS4 C4 C5 C 111.000 3.000
AS4 H52 C5 H51 107.900 3.000
AS4 H52 C5 C 109.470 3.000
AS4 H51 C5 C 109.470 3.000
AS4 C3 C7 C15 111.000 3.000
AS4 C3 C7 C12 111.000 3.000
AS4 C3 C7 C8 109.470 3.000
AS4 C15 C7 C12 111.000 3.000
AS4 C15 C7 C8 109.470 3.000
AS4 C12 C7 C8 109.470 3.000
AS4 C7 C15 H153 109.470 3.000
AS4 C7 C15 H152 109.470 3.000
AS4 C7 C15 H151 109.470 3.000
AS4 H153 C15 H152 109.470 3.000
AS4 H153 C15 H151 109.470 3.000
AS4 H152 C15 H151 109.470 3.000
AS4 C7 C12 H121 109.470 3.000
AS4 C7 C12 H122 109.470 3.000
AS4 C7 C12 C11 111.000 3.000
AS4 H121 C12 H122 107.900 3.000
AS4 H121 C12 C11 109.470 3.000
AS4 H122 C12 C11 109.470 3.000
AS4 C12 C11 H111 109.470 3.000
AS4 C12 C11 H112 109.470 3.000
AS4 C12 C11 C10 109.470 3.000
AS4 H111 C11 H112 107.900 3.000
AS4 H111 C11 C10 109.470 3.000
AS4 H112 C11 C10 109.470 3.000
AS4 C11 C10 O2 120.500 3.000
AS4 C11 C10 C9 120.000 3.000
AS4 O2 C10 C9 120.500 3.000
AS4 C10 C9 H9 120.000 3.000
AS4 C10 C9 C8 120.000 3.000
AS4 H9 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
AS4 var_1 O3 C18 C19 O4 -0.070 20.000 3
AS4 var_2 C18 C19 O4 HO4 -179.961 20.000 1
AS4 var_3 O3 C18 C17 C 92.494 20.000 3
AS4 var_4 C18 C17 C16 C20 120.000 20.000 3
AS4 var_5 C17 C16 C20 C1 30.000 20.000 3
AS4 var_6 C18 C17 C C1 -150.000 20.000 1
AS4 var_7 C17 C C6 O1 -89.477 20.000 1
AS4 var_8 C17 C C1 C2 180.000 20.000 1
AS4 var_9 C C1 C20 C16 -30.000 20.000 3
AS4 var_10 C C1 C2 C3 60.000 20.000 3
AS4 var_11 C1 C2 C14 C13 180.000 20.000 3
AS4 var_12 C2 C14 C13 C8 60.000 20.000 3
AS4 var_13 C14 C13 C8 C7 -60.000 20.000 3
AS4 var_14 C13 C8 C9 C10 180.000 20.000 1
AS4 var_15 C1 C2 C3 C7 180.000 20.000 3
AS4 var_16 C2 C3 C4 C5 60.000 20.000 3
AS4 var_17 C3 C4 O HO -177.969 20.000 1
AS4 var_18 C3 C4 C5 C -60.000 20.000 3
AS4 var_19 C4 C5 C C17 180.000 20.000 1
AS4 var_20 C2 C3 C7 C12 180.000 20.000 1
AS4 var_21 C3 C7 C8 C13 60.000 20.000 1
AS4 var_22 C3 C7 C15 H151 -164.682 20.000 1
AS4 var_23 C3 C7 C12 C11 150.000 20.000 1
AS4 var_24 C7 C12 C11 C10 -60.000 20.000 3
AS4 var_25 C12 C11 C10 C9 60.000 20.000 3
AS4 var_26 C11 C10 C9 C8 -30.000 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
AS4 chir_01 C1 C20 C C2 positiv
AS4 chir_02 C7 C8 C15 C3 negativ
AS4 chir_03 C17 C16 C18 C positiv
AS4 chir_04 C C1 C5 C6 negativ
AS4 chir_05 C2 C1 C3 C14 negativ
AS4 chir_06 C3 C7 C2 C4 positiv
AS4 chir_07 C4 C5 C3 O 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
AS4 plan-1 C6 0.020
AS4 plan-1 C 0.020
AS4 plan-1 O1 0.020
AS4 plan-1 H6 0.020
AS4 plan-2 C8 0.020
AS4 plan-2 C7 0.020
AS4 plan-2 C9 0.020
AS4 plan-2 C13 0.020
AS4 plan-2 H9 0.020
AS4 plan-3 C9 0.020
AS4 plan-3 C8 0.020
AS4 plan-3 C10 0.020
AS4 plan-3 H9 0.020
AS4 plan-4 C10 0.020
AS4 plan-4 C9 0.020
AS4 plan-4 O2 0.020
AS4 plan-4 C11 0.020
AS4 plan-4 H9 0.020
AS4 plan-5 C18 0.020
AS4 plan-5 C17 0.020
AS4 plan-5 C19 0.020
AS4 plan-5 O3 0.020
# ------------------------------------------------------
|
