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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
ASD ASD '4-ANDROSTENE-3-17-DIONE ' non-polymer 47 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASD
#
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
ASD O2 O O 0.000 0.000 0.000 0.000
ASD C17 C C 0.000 -0.979 -0.694 0.140
ASD C13 C CT 0.000 -2.375 -0.237 0.443
ASD C18 C CH3 0.000 -2.596 -0.251 1.957
ASD H183 H H 0.000 -2.381 -1.216 2.337
ASD H182 H H 0.000 -1.957 0.458 2.416
ASD H181 H H 0.000 -3.604 -0.006 2.170
ASD C12 C CH2 0.000 -2.794 1.107 -0.119
ASD H122 H H 0.000 -2.747 1.097 -1.210
ASD H121 H H 0.000 -2.150 1.901 0.264
ASD C16 C CH2 0.000 -1.033 -2.197 0.055
ASD H161 H H 0.000 -0.440 -2.656 0.849
ASD H162 H H 0.000 -0.674 -2.548 -0.915
ASD C15 C CH2 0.000 -2.526 -2.586 0.229
ASD H151 H H 0.000 -2.783 -2.826 1.263
ASD H152 H H 0.000 -2.827 -3.412 -0.420
ASD C14 C CH1 0.000 -3.256 -1.306 -0.197
ASD H14 H H 0.000 -3.248 -1.205 -1.292
ASD C8 C CH1 0.000 -4.664 -1.135 0.343
ASD H8 H H 0.000 -4.653 -1.178 1.441
ASD C9 C CH1 0.000 -5.174 0.239 -0.125
ASD H9 H H 0.000 -5.238 0.247 -1.222
ASD C11 C CH2 0.000 -4.243 1.357 0.331
ASD H112 H H 0.000 -4.282 1.414 1.420
ASD H111 H H 0.000 -4.600 2.297 -0.095
ASD C10 C CT 0.000 -6.569 0.466 0.462
ASD C19 C CH3 0.000 -6.423 0.375 1.982
ASD H193 H H 0.000 -6.059 -0.584 2.246
ASD H192 H H 0.000 -5.744 1.115 2.317
ASD H191 H H 0.000 -7.367 0.531 2.438
ASD C7 C CH2 0.000 -5.574 -2.231 -0.214
ASD H71 H H 0.000 -5.174 -3.207 0.066
ASD H72 H H 0.000 -5.608 -2.151 -1.302
ASD C6 C CH2 0.000 -6.989 -2.075 0.356
ASD H61 H H 0.000 -6.981 -2.229 1.437
ASD H62 H H 0.000 -7.666 -2.795 -0.108
ASD C5 C C 0.000 -7.458 -0.664 0.047
ASD C4 C C1 0.000 -8.622 -0.500 -0.577
ASD H4 H H 0.000 -9.246 -1.349 -0.802
ASD C3 C C 0.000 -9.045 0.855 -0.956
ASD O1 O O 0.000 -10.211 1.139 -1.128
ASD C2 C CH2 0.000 -7.937 1.879 -1.117
ASD H21 H H 0.000 -8.358 2.877 -1.251
ASD H22 H H 0.000 -7.312 1.630 -1.978
ASD C1 C CH2 0.000 -7.090 1.848 0.154
ASD H12 H H 0.000 -7.712 2.196 0.982
ASD H11 H H 0.000 -6.251 2.533 0.018
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
ASD O2 n/a C17 START
ASD C17 O2 C16 .
ASD C13 C17 C12 .
ASD C18 C13 H181 .
ASD H183 C18 . .
ASD H182 C18 . .
ASD H181 C18 . .
ASD C12 C13 H121 .
ASD H122 C12 . .
ASD H121 C12 . .
ASD C16 C17 C15 .
ASD H161 C16 . .
ASD H162 C16 . .
ASD C15 C16 C14 .
ASD H151 C15 . .
ASD H152 C15 . .
ASD C14 C15 C8 .
ASD H14 C14 . .
ASD C8 C14 C7 .
ASD H8 C8 . .
ASD C9 C8 C10 .
ASD H9 C9 . .
ASD C11 C9 H111 .
ASD H112 C11 . .
ASD H111 C11 . .
ASD C10 C9 C19 .
ASD C19 C10 H191 .
ASD H193 C19 . .
ASD H192 C19 . .
ASD H191 C19 . .
ASD C7 C8 C6 .
ASD H71 C7 . .
ASD H72 C7 . .
ASD C6 C7 C5 .
ASD H61 C6 . .
ASD H62 C6 . .
ASD C5 C6 C4 .
ASD C4 C5 C3 .
ASD H4 C4 . .
ASD C3 C4 C2 .
ASD O1 C3 . .
ASD C2 C3 C1 .
ASD H21 C2 . .
ASD H22 C2 . .
ASD C1 C2 H11 .
ASD H12 C1 . .
ASD H11 C1 . END
ASD C1 C10 . ADD
ASD C10 C5 . ADD
ASD C11 C12 . ADD
ASD C13 C14 . 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
ASD C1 C10 single 1.524 0.020
ASD C1 C2 single 1.524 0.020
ASD H11 C1 single 1.092 0.020
ASD H12 C1 single 1.092 0.020
ASD C19 C10 single 1.524 0.020
ASD C10 C5 single 1.507 0.020
ASD C10 C9 single 1.524 0.020
ASD C11 C12 single 1.524 0.020
ASD C11 C9 single 1.524 0.020
ASD H111 C11 single 1.092 0.020
ASD H112 C11 single 1.092 0.020
ASD C12 C13 single 1.524 0.020
ASD H121 C12 single 1.092 0.020
ASD H122 C12 single 1.092 0.020
ASD C13 C14 single 1.524 0.020
ASD C13 C17 single 1.507 0.020
ASD C18 C13 single 1.524 0.020
ASD C14 C15 single 1.524 0.020
ASD C8 C14 single 1.524 0.020
ASD H14 C14 single 1.099 0.020
ASD C15 C16 single 1.524 0.020
ASD H151 C15 single 1.092 0.020
ASD H152 C15 single 1.092 0.020
ASD C16 C17 single 1.510 0.020
ASD H161 C16 single 1.092 0.020
ASD H162 C16 single 1.092 0.020
ASD C17 O2 double 1.220 0.020
ASD H181 C18 single 1.059 0.020
ASD H182 C18 single 1.059 0.020
ASD H183 C18 single 1.059 0.020
ASD H191 C19 single 1.059 0.020
ASD H192 C19 single 1.059 0.020
ASD H193 C19 single 1.059 0.020
ASD C2 C3 single 1.510 0.020
ASD H21 C2 single 1.092 0.020
ASD H22 C2 single 1.092 0.020
ASD C3 C4 single 1.475 0.020
ASD O1 C3 double 1.220 0.020
ASD C4 C5 double 1.340 0.020
ASD H4 C4 single 1.077 0.020
ASD C5 C6 single 1.510 0.020
ASD C6 C7 single 1.524 0.020
ASD H61 C6 single 1.092 0.020
ASD H62 C6 single 1.092 0.020
ASD C7 C8 single 1.524 0.020
ASD H71 C7 single 1.092 0.020
ASD H72 C7 single 1.092 0.020
ASD C9 C8 single 1.524 0.020
ASD H8 C8 single 1.099 0.020
ASD H9 C9 single 1.099 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
ASD O2 C17 C13 120.500 3.000
ASD O2 C17 C16 120.500 3.000
ASD C13 C17 C16 120.000 3.000
ASD C17 C13 C18 109.470 3.000
ASD C17 C13 C12 109.470 3.000
ASD C17 C13 C14 109.470 3.000
ASD C18 C13 C12 111.000 3.000
ASD C18 C13 C14 111.000 3.000
ASD C12 C13 C14 111.000 3.000
ASD C13 C18 H183 109.470 3.000
ASD C13 C18 H182 109.470 3.000
ASD C13 C18 H181 109.470 3.000
ASD H183 C18 H182 109.470 3.000
ASD H183 C18 H181 109.470 3.000
ASD H182 C18 H181 109.470 3.000
ASD C13 C12 H122 109.470 3.000
ASD C13 C12 H121 109.470 3.000
ASD C13 C12 C11 111.000 3.000
ASD H122 C12 H121 107.900 3.000
ASD H122 C12 C11 109.470 3.000
ASD H121 C12 C11 109.470 3.000
ASD C17 C16 H161 109.470 3.000
ASD C17 C16 H162 109.470 3.000
ASD C17 C16 C15 109.470 3.000
ASD H161 C16 H162 107.900 3.000
ASD H161 C16 C15 109.470 3.000
ASD H162 C16 C15 109.470 3.000
ASD C16 C15 H151 109.470 3.000
ASD C16 C15 H152 109.470 3.000
ASD C16 C15 C14 111.000 3.000
ASD H151 C15 H152 107.900 3.000
ASD H151 C15 C14 109.470 3.000
ASD H152 C15 C14 109.470 3.000
ASD C15 C14 H14 108.340 3.000
ASD C15 C14 C8 111.000 3.000
ASD C15 C14 C13 111.000 3.000
ASD H14 C14 C8 108.340 3.000
ASD H14 C14 C13 108.340 3.000
ASD C8 C14 C13 111.000 3.000
ASD C14 C8 H8 108.340 3.000
ASD C14 C8 C9 111.000 3.000
ASD C14 C8 C7 111.000 3.000
ASD H8 C8 C9 108.340 3.000
ASD H8 C8 C7 108.340 3.000
ASD C9 C8 C7 111.000 3.000
ASD C8 C9 H9 108.340 3.000
ASD C8 C9 C11 111.000 3.000
ASD C8 C9 C10 111.000 3.000
ASD H9 C9 C11 108.340 3.000
ASD H9 C9 C10 108.340 3.000
ASD C11 C9 C10 111.000 3.000
ASD C9 C11 H112 109.470 3.000
ASD C9 C11 H111 109.470 3.000
ASD C9 C11 C12 111.000 3.000
ASD H112 C11 H111 107.900 3.000
ASD H112 C11 C12 109.470 3.000
ASD H111 C11 C12 109.470 3.000
ASD C9 C10 C19 111.000 3.000
ASD C9 C10 C1 111.000 3.000
ASD C9 C10 C5 109.470 3.000
ASD C1 C10 C5 109.470 3.000
ASD C19 C10 C1 111.000 3.000
ASD C19 C10 C5 109.470 3.000
ASD C10 C19 H193 109.470 3.000
ASD C10 C19 H192 109.470 3.000
ASD C10 C19 H191 109.470 3.000
ASD H193 C19 H192 109.470 3.000
ASD H193 C19 H191 109.470 3.000
ASD H192 C19 H191 109.470 3.000
ASD C8 C7 H71 109.470 3.000
ASD C8 C7 H72 109.470 3.000
ASD C8 C7 C6 111.000 3.000
ASD H71 C7 H72 107.900 3.000
ASD H71 C7 C6 109.470 3.000
ASD H72 C7 C6 109.470 3.000
ASD C7 C6 H61 109.470 3.000
ASD C7 C6 H62 109.470 3.000
ASD C7 C6 C5 109.470 3.000
ASD H61 C6 H62 107.900 3.000
ASD H61 C6 C5 109.470 3.000
ASD H62 C6 C5 109.470 3.000
ASD C6 C5 C4 120.000 3.000
ASD C6 C5 C10 120.000 3.000
ASD C4 C5 C10 120.000 3.000
ASD C5 C4 H4 120.000 3.000
ASD C5 C4 C3 120.000 3.000
ASD H4 C4 C3 120.000 3.000
ASD C4 C3 O1 120.500 3.000
ASD C4 C3 C2 120.000 3.000
ASD O1 C3 C2 120.500 3.000
ASD C3 C2 H21 109.470 3.000
ASD C3 C2 H22 109.470 3.000
ASD C3 C2 C1 109.470 3.000
ASD H21 C2 H22 107.900 3.000
ASD H21 C2 C1 109.470 3.000
ASD H22 C2 C1 109.470 3.000
ASD C2 C1 H12 109.470 3.000
ASD C2 C1 H11 109.470 3.000
ASD C2 C1 C10 111.000 3.000
ASD H12 C1 H11 107.900 3.000
ASD H12 C1 C10 109.470 3.000
ASD H11 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
ASD var_1 O2 C17 C13 C12 30.000 20.000 1
ASD var_2 C17 C13 C14 C15 30.000 20.000 1
ASD var_3 C17 C13 C18 H181 -175.355 20.000 1
ASD var_4 C17 C13 C12 C11 180.000 20.000 1
ASD var_5 O2 C17 C16 C15 180.000 20.000 3
ASD var_6 C17 C16 C15 C14 30.000 20.000 3
ASD var_7 C16 C15 C14 C8 -150.000 20.000 3
ASD var_8 C15 C14 C8 C7 -60.000 20.000 3
ASD var_9 C14 C8 C9 C10 180.000 20.000 3
ASD var_10 C8 C9 C11 C12 60.000 20.000 3
ASD var_11 C9 C11 C12 C13 -60.000 20.000 3
ASD var_12 C8 C9 C10 C19 60.000 20.000 1
ASD var_13 C9 C10 C5 C6 60.000 20.000 1
ASD var_14 C9 C10 C19 H191 179.700 20.000 1
ASD var_15 C14 C8 C7 C6 180.000 20.000 3
ASD var_16 C8 C7 C6 C5 60.000 20.000 3
ASD var_17 C7 C6 C5 C4 120.000 20.000 3
ASD var_18 C6 C5 C4 C3 180.000 20.000 1
ASD var_19 C5 C4 C3 C2 30.000 20.000 1
ASD var_20 C4 C3 C2 C1 -60.000 20.000 3
ASD var_21 C3 C2 C1 C10 60.000 20.000 3
ASD var_22 C2 C1 C10 C9 90.000 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
ASD chir_01 C10 C1 C19 C5 negativ
ASD chir_02 C13 C12 C14 C17 negativ
ASD chir_03 C14 C13 C15 C8 negativ
ASD chir_04 C8 C14 C7 C9 positiv
ASD chir_05 C9 C10 C11 C8 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
ASD plan-1 C17 0.020
ASD plan-1 C13 0.020
ASD plan-1 C16 0.020
ASD plan-1 O2 0.020
ASD plan-2 C3 0.020
ASD plan-2 C2 0.020
ASD plan-2 C4 0.020
ASD plan-2 O1 0.020
ASD plan-2 H4 0.020
ASD plan-3 C4 0.020
ASD plan-3 C3 0.020
ASD plan-3 C5 0.020
ASD plan-3 H4 0.020
ASD plan-4 C5 0.020
ASD plan-4 C10 0.020
ASD plan-4 C4 0.020
ASD plan-4 C6 0.020
ASD plan-4 H4 0.020
# ------------------------------------------------------
|
