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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
TH2 TH2 'TESTOSTERONE HEMISUCCINATE ' non-polymer 59 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TH2
#
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
TH2 O24 O OC -0.500 0.000 0.000 0.000
TH2 C23 C C 0.000 -1.156 0.103 0.467
TH2 O23 O OC -0.500 -1.330 0.607 1.599
TH2 C21 C CH2 0.000 -2.337 -0.380 -0.334
TH2 H211 H H 0.000 -2.228 -1.447 -0.537
TH2 H212 H H 0.000 -2.384 0.166 -1.279
TH2 C22 C CH2 0.000 -3.623 -0.140 0.460
TH2 H221 H H 0.000 -3.731 0.928 0.663
TH2 H222 H H 0.000 -3.575 -0.685 1.404
TH2 C20 C C 0.000 -4.805 -0.623 -0.342
TH2 O20 O O -0.500 -4.631 -1.126 -1.473
TH2 O17 O O2 -0.500 -5.961 -0.519 0.125
TH2 C17 C CH1 0.000 -7.185 -0.977 -0.612
TH2 H17 H H 0.000 -7.009 -0.889 -1.693
TH2 C16 C CH2 0.000 -7.503 -2.465 -0.263
TH2 H161 H H 0.000 -6.849 -2.831 0.531
TH2 H162 H H 0.000 -7.400 -3.105 -1.142
TH2 C15 C CH2 0.000 -8.976 -2.490 0.226
TH2 H151 H H 0.000 -9.059 -2.410 1.312
TH2 H152 H H 0.000 -9.517 -3.375 -0.115
TH2 C14 C CH1 0.000 -9.578 -1.239 -0.427
TH2 H14 H H 0.000 -9.771 -1.415 -1.494
TH2 C8 C CH1 0.000 -10.819 -0.667 0.258
TH2 H8 H H 0.000 -10.597 -0.426 1.307
TH2 C7 C CH2 0.000 -11.970 -1.672 0.179
TH2 H7C1 H H 0.000 -11.666 -2.614 0.640
TH2 H7C2 H H 0.000 -12.233 -1.848 -0.866
TH2 C6 C CH2 0.000 -13.183 -1.106 0.923
TH2 H6C2 H H 0.000 -12.951 -0.999 1.985
TH2 H6C1 H H 0.000 -14.037 -1.775 0.804
TH2 C13 C CT 0.000 -8.441 -0.197 -0.243
TH2 C18 C CH3 0.000 -8.369 0.236 1.222
TH2 H183 H H 0.000 -8.194 -0.611 1.834
TH2 H182 H H 0.000 -7.579 0.931 1.348
TH2 H181 H H 0.000 -9.284 0.690 1.503
TH2 C12 C CH2 0.000 -8.781 0.997 -1.114
TH2 H121 H H 0.000 -8.950 0.684 -2.147
TH2 H122 H H 0.000 -7.977 1.735 -1.086
TH2 C11 C CH2 0.000 -10.068 1.617 -0.548
TH2 H111 H H 0.000 -10.350 2.461 -1.182
TH2 H112 H H 0.000 -9.861 1.976 0.462
TH2 C9 C CH1 0.000 -11.211 0.606 -0.507
TH2 H9 H H 0.000 -11.487 0.335 -1.536
TH2 C10 C CT 0.000 -12.422 1.247 0.184
TH2 C1 C CH2 0.000 -12.820 2.500 -0.598
TH2 H1C2 H H 0.000 -12.755 2.276 -1.664
TH2 H1C1 H H 0.000 -12.115 3.297 -0.351
TH2 C19 C CH3 0.000 -11.995 1.677 1.588
TH2 H193 H H 0.000 -11.714 0.824 2.150
TH2 H192 H H 0.000 -11.171 2.340 1.519
TH2 H191 H H 0.000 -12.801 2.166 2.069
TH2 C5 C C 0.000 -13.518 0.254 0.337
TH2 C4 C C1 0.000 -14.785 0.487 -0.001
TH2 H4 H H 0.000 -15.528 -0.281 0.134
TH2 C3 C C 0.000 -15.169 1.789 -0.555
TH2 O3 O O 0.000 -16.174 1.931 -1.218
TH2 C2 C CH2 0.000 -14.240 2.950 -0.256
TH2 H2C2 H H 0.000 -14.293 3.218 0.802
TH2 H2C1 H H 0.000 -14.505 3.817 -0.864
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
TH2 O24 n/a C23 START
TH2 C23 O24 C21 .
TH2 O23 C23 . .
TH2 C21 C23 C22 .
TH2 H211 C21 . .
TH2 H212 C21 . .
TH2 C22 C21 C20 .
TH2 H221 C22 . .
TH2 H222 C22 . .
TH2 C20 C22 O17 .
TH2 O20 C20 . .
TH2 O17 C20 C17 .
TH2 C17 O17 C13 .
TH2 H17 C17 . .
TH2 C16 C17 C15 .
TH2 H161 C16 . .
TH2 H162 C16 . .
TH2 C15 C16 C14 .
TH2 H151 C15 . .
TH2 H152 C15 . .
TH2 C14 C15 C8 .
TH2 H14 C14 . .
TH2 C8 C14 C7 .
TH2 H8 C8 . .
TH2 C7 C8 C6 .
TH2 H7C1 C7 . .
TH2 H7C2 C7 . .
TH2 C6 C7 H6C1 .
TH2 H6C2 C6 . .
TH2 H6C1 C6 . .
TH2 C13 C17 C12 .
TH2 C18 C13 H181 .
TH2 H183 C18 . .
TH2 H182 C18 . .
TH2 H181 C18 . .
TH2 C12 C13 C11 .
TH2 H121 C12 . .
TH2 H122 C12 . .
TH2 C11 C12 C9 .
TH2 H111 C11 . .
TH2 H112 C11 . .
TH2 C9 C11 C10 .
TH2 H9 C9 . .
TH2 C10 C9 C5 .
TH2 C1 C10 H1C1 .
TH2 H1C2 C1 . .
TH2 H1C1 C1 . .
TH2 C19 C10 H191 .
TH2 H193 C19 . .
TH2 H192 C19 . .
TH2 H191 C19 . .
TH2 C5 C10 C4 .
TH2 C4 C5 C3 .
TH2 H4 C4 . .
TH2 C3 C4 C2 .
TH2 O3 C3 . .
TH2 C2 C3 H2C1 .
TH2 H2C2 C2 . .
TH2 H2C1 C2 . END
TH2 C1 C2 . ADD
TH2 C5 C6 . ADD
TH2 C8 C9 . ADD
TH2 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
TH2 C1 C2 single 1.524 0.020
TH2 C1 C10 single 1.524 0.020
TH2 H1C1 C1 single 1.092 0.020
TH2 H1C2 C1 single 1.092 0.020
TH2 C2 C3 single 1.510 0.020
TH2 H2C1 C2 single 1.092 0.020
TH2 H2C2 C2 single 1.092 0.020
TH2 O3 C3 double 1.220 0.020
TH2 C3 C4 single 1.475 0.020
TH2 C4 C5 double 1.340 0.020
TH2 H4 C4 single 1.077 0.020
TH2 C5 C6 single 1.510 0.020
TH2 C5 C10 single 1.507 0.020
TH2 C6 C7 single 1.524 0.020
TH2 H6C1 C6 single 1.092 0.020
TH2 H6C2 C6 single 1.092 0.020
TH2 C7 C8 single 1.524 0.020
TH2 H7C1 C7 single 1.092 0.020
TH2 H7C2 C7 single 1.092 0.020
TH2 C8 C9 single 1.524 0.020
TH2 C8 C14 single 1.524 0.020
TH2 H8 C8 single 1.099 0.020
TH2 C10 C9 single 1.524 0.020
TH2 C9 C11 single 1.524 0.020
TH2 H9 C9 single 1.099 0.020
TH2 C19 C10 single 1.524 0.020
TH2 C11 C12 single 1.524 0.020
TH2 H111 C11 single 1.092 0.020
TH2 H112 C11 single 1.092 0.020
TH2 C12 C13 single 1.524 0.020
TH2 H121 C12 single 1.092 0.020
TH2 H122 C12 single 1.092 0.020
TH2 C13 C14 single 1.524 0.020
TH2 C13 C17 single 1.524 0.020
TH2 C18 C13 single 1.524 0.020
TH2 C14 C15 single 1.524 0.020
TH2 H14 C14 single 1.099 0.020
TH2 C15 C16 single 1.524 0.020
TH2 H151 C15 single 1.092 0.020
TH2 H152 C15 single 1.092 0.020
TH2 C16 C17 single 1.524 0.020
TH2 H161 C16 single 1.092 0.020
TH2 H162 C16 single 1.092 0.020
TH2 C17 O17 single 1.426 0.020
TH2 H17 C17 single 1.099 0.020
TH2 O17 C20 deloc 1.454 0.020
TH2 H181 C18 single 1.059 0.020
TH2 H182 C18 single 1.059 0.020
TH2 H183 C18 single 1.059 0.020
TH2 O20 C20 deloc 1.220 0.020
TH2 C20 C22 single 1.510 0.020
TH2 C22 C21 single 1.524 0.020
TH2 C21 C23 single 1.510 0.020
TH2 H211 C21 single 1.092 0.020
TH2 H212 C21 single 1.092 0.020
TH2 H221 C22 single 1.092 0.020
TH2 H222 C22 single 1.092 0.020
TH2 O23 C23 deloc 1.250 0.020
TH2 C23 O24 deloc 1.250 0.020
TH2 H191 C19 single 1.059 0.020
TH2 H192 C19 single 1.059 0.020
TH2 H193 C19 single 1.059 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
TH2 O24 C23 O23 123.000 3.000
TH2 O24 C23 C21 118.500 3.000
TH2 O23 C23 C21 118.500 3.000
TH2 C23 C21 H211 109.470 3.000
TH2 C23 C21 H212 109.470 3.000
TH2 C23 C21 C22 109.470 3.000
TH2 H211 C21 H212 107.900 3.000
TH2 H211 C21 C22 109.470 3.000
TH2 H212 C21 C22 109.470 3.000
TH2 C21 C22 H221 109.470 3.000
TH2 C21 C22 H222 109.470 3.000
TH2 C21 C22 C20 109.470 3.000
TH2 H221 C22 H222 107.900 3.000
TH2 H221 C22 C20 109.470 3.000
TH2 H222 C22 C20 109.470 3.000
TH2 C22 C20 O20 120.500 3.000
TH2 C22 C20 O17 120.000 3.000
TH2 O20 C20 O17 119.000 3.000
TH2 C20 O17 C17 111.800 3.000
TH2 O17 C17 H17 109.470 3.000
TH2 O17 C17 C16 109.470 3.000
TH2 O17 C17 C13 109.470 3.000
TH2 H17 C17 C16 108.340 3.000
TH2 H17 C17 C13 108.340 3.000
TH2 C16 C17 C13 111.000 3.000
TH2 C17 C16 H161 109.470 3.000
TH2 C17 C16 H162 109.470 3.000
TH2 C17 C16 C15 111.000 3.000
TH2 H161 C16 H162 107.900 3.000
TH2 H161 C16 C15 109.470 3.000
TH2 H162 C16 C15 109.470 3.000
TH2 C16 C15 H151 109.470 3.000
TH2 C16 C15 H152 109.470 3.000
TH2 C16 C15 C14 111.000 3.000
TH2 H151 C15 H152 107.900 3.000
TH2 H151 C15 C14 109.470 3.000
TH2 H152 C15 C14 109.470 3.000
TH2 C15 C14 H14 108.340 3.000
TH2 C15 C14 C8 111.000 3.000
TH2 C15 C14 C13 111.000 3.000
TH2 H14 C14 C8 108.340 3.000
TH2 H14 C14 C13 108.340 3.000
TH2 C8 C14 C13 111.000 3.000
TH2 C14 C8 H8 108.340 3.000
TH2 C14 C8 C7 111.000 3.000
TH2 C14 C8 C9 111.000 3.000
TH2 H8 C8 C7 108.340 3.000
TH2 H8 C8 C9 108.340 3.000
TH2 C7 C8 C9 111.000 3.000
TH2 C8 C7 H7C1 109.470 3.000
TH2 C8 C7 H7C2 109.470 3.000
TH2 C8 C7 C6 111.000 3.000
TH2 H7C1 C7 H7C2 107.900 3.000
TH2 H7C1 C7 C6 109.470 3.000
TH2 H7C2 C7 C6 109.470 3.000
TH2 C7 C6 H6C2 109.470 3.000
TH2 C7 C6 H6C1 109.470 3.000
TH2 C7 C6 C5 109.470 3.000
TH2 H6C2 C6 H6C1 107.900 3.000
TH2 H6C2 C6 C5 109.470 3.000
TH2 H6C1 C6 C5 109.470 3.000
TH2 C17 C13 C18 111.000 3.000
TH2 C17 C13 C12 111.000 3.000
TH2 C17 C13 C14 111.000 3.000
TH2 C18 C13 C12 111.000 3.000
TH2 C18 C13 C14 111.000 3.000
TH2 C12 C13 C14 111.000 3.000
TH2 C13 C18 H183 109.470 3.000
TH2 C13 C18 H182 109.470 3.000
TH2 C13 C18 H181 109.470 3.000
TH2 H183 C18 H182 109.470 3.000
TH2 H183 C18 H181 109.470 3.000
TH2 H182 C18 H181 109.470 3.000
TH2 C13 C12 H121 109.470 3.000
TH2 C13 C12 H122 109.470 3.000
TH2 C13 C12 C11 111.000 3.000
TH2 H121 C12 H122 107.900 3.000
TH2 H121 C12 C11 109.470 3.000
TH2 H122 C12 C11 109.470 3.000
TH2 C12 C11 H111 109.470 3.000
TH2 C12 C11 H112 109.470 3.000
TH2 C12 C11 C9 111.000 3.000
TH2 H111 C11 H112 107.900 3.000
TH2 H111 C11 C9 109.470 3.000
TH2 H112 C11 C9 109.470 3.000
TH2 C11 C9 H9 108.340 3.000
TH2 C11 C9 C10 111.000 3.000
TH2 C11 C9 C8 111.000 3.000
TH2 H9 C9 C10 108.340 3.000
TH2 H9 C9 C8 108.340 3.000
TH2 C10 C9 C8 111.000 3.000
TH2 C9 C10 C1 111.000 3.000
TH2 C9 C10 C19 111.000 3.000
TH2 C9 C10 C5 109.470 3.000
TH2 C1 C10 C19 111.000 3.000
TH2 C1 C10 C5 109.470 3.000
TH2 C19 C10 C5 109.470 3.000
TH2 C10 C1 H1C2 109.470 3.000
TH2 C10 C1 H1C1 109.470 3.000
TH2 C10 C1 C2 111.000 3.000
TH2 H1C2 C1 H1C1 107.900 3.000
TH2 H1C2 C1 C2 109.470 3.000
TH2 H1C1 C1 C2 109.470 3.000
TH2 C10 C19 H193 109.470 3.000
TH2 C10 C19 H192 109.470 3.000
TH2 C10 C19 H191 109.470 3.000
TH2 H193 C19 H192 109.470 3.000
TH2 H193 C19 H191 109.470 3.000
TH2 H192 C19 H191 109.470 3.000
TH2 C10 C5 C4 120.000 3.000
TH2 C10 C5 C6 120.000 3.000
TH2 C4 C5 C6 120.000 3.000
TH2 C5 C4 H4 120.000 3.000
TH2 C5 C4 C3 120.000 3.000
TH2 H4 C4 C3 120.000 3.000
TH2 C4 C3 O3 120.500 3.000
TH2 C4 C3 C2 120.000 3.000
TH2 O3 C3 C2 120.500 3.000
TH2 C3 C2 H2C2 109.470 3.000
TH2 C3 C2 H2C1 109.470 3.000
TH2 C3 C2 C1 109.470 3.000
TH2 H2C2 C2 H2C1 107.900 3.000
TH2 H2C2 C2 C1 109.470 3.000
TH2 H2C1 C2 C1 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
TH2 var_1 O24 C23 C21 C22 179.975 20.000 3
TH2 var_2 C23 C21 C22 C20 180.000 20.000 3
TH2 var_3 C21 C22 C20 O17 -179.975 20.000 3
TH2 var_4 C22 C20 O17 C17 -179.999 20.000 1
TH2 var_5 C20 O17 C17 C13 -151.746 20.000 1
TH2 var_6 O17 C17 C16 C15 120.000 20.000 3
TH2 var_7 C17 C16 C15 C14 30.000 20.000 3
TH2 var_8 C16 C15 C14 C8 -150.000 20.000 3
TH2 var_9 C15 C14 C8 C7 -60.000 20.000 3
TH2 var_10 C14 C8 C9 C11 -60.000 20.000 3
TH2 var_11 C14 C8 C7 C6 180.000 20.000 3
TH2 var_12 C8 C7 C6 C5 60.000 20.000 3
TH2 var_13 O17 C17 C13 C12 90.000 20.000 1
TH2 var_14 C17 C13 C14 C15 30.000 20.000 1
TH2 var_15 C17 C13 C18 H181 -174.212 20.000 1
TH2 var_16 C17 C13 C12 C11 180.000 20.000 1
TH2 var_17 C13 C12 C11 C9 -60.000 20.000 3
TH2 var_18 C12 C11 C9 C10 180.000 20.000 3
TH2 var_19 C11 C9 C10 C5 180.000 20.000 1
TH2 var_20 C9 C10 C1 C2 150.000 20.000 1
TH2 var_21 C10 C1 C2 C3 -60.000 20.000 3
TH2 var_22 C9 C10 C19 H191 177.219 20.000 1
TH2 var_23 C9 C10 C5 C4 -120.000 20.000 1
TH2 var_24 C10 C5 C6 C7 -60.000 20.000 3
TH2 var_25 C10 C5 C4 C3 0.000 20.000 1
TH2 var_26 C5 C4 C3 C2 -30.000 20.000 1
TH2 var_27 C4 C3 C2 C1 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
TH2 chir_01 C8 C7 C9 C14 positiv
TH2 chir_02 C9 C8 C10 C11 negativ
TH2 chir_03 C10 C1 C5 C9 negativ
TH2 chir_04 C13 C12 C14 C17 negativ
TH2 chir_05 C14 C8 C13 C15 negativ
TH2 chir_06 C17 C13 C16 O17 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
TH2 plan-1 C3 0.020
TH2 plan-1 C2 0.020
TH2 plan-1 O3 0.020
TH2 plan-1 C4 0.020
TH2 plan-1 H4 0.020
TH2 plan-2 C4 0.020
TH2 plan-2 C3 0.020
TH2 plan-2 C5 0.020
TH2 plan-2 H4 0.020
TH2 plan-3 C5 0.020
TH2 plan-3 C4 0.020
TH2 plan-3 C6 0.020
TH2 plan-3 C10 0.020
TH2 plan-3 H4 0.020
TH2 plan-4 C20 0.020
TH2 plan-4 O17 0.020
TH2 plan-4 O20 0.020
TH2 plan-4 C22 0.020
TH2 plan-5 C23 0.020
TH2 plan-5 C21 0.020
TH2 plan-5 O23 0.020
TH2 plan-5 O24 0.020
# ------------------------------------------------------
|
