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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
DHT DHT '5-ALPHA-DIHYDROTESTOSTERONE ' non-polymer 51 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DHT
#
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
DHT O3 O O 0.000 0.000 0.000 0.000
DHT C3 C C 0.000 -1.106 0.371 0.316
DHT C2 C CH2 0.000 -1.505 0.472 1.771
DHT H22 H H 0.000 -1.648 1.519 2.047
DHT H21 H H 0.000 -0.730 0.032 2.402
DHT C4 C CH2 0.000 -2.128 0.744 -0.731
DHT H41 H H 0.000 -1.756 0.477 -1.723
DHT H42 H H 0.000 -2.321 1.818 -0.693
DHT C5 C CH1 0.000 -3.428 -0.020 -0.449
DHT H5 H H 0.000 -3.263 -1.098 -0.590
DHT C10 C CT 0.000 -3.880 0.247 0.975
DHT C1 C CH2 0.000 -2.818 -0.292 1.965
DHT H12 H H 0.000 -2.654 -1.355 1.779
DHT H11 H H 0.000 -3.173 -0.154 2.989
DHT C19 C CH3 0.000 -4.061 1.750 1.189
DHT H193 H H 0.000 -4.787 2.120 0.513
DHT H192 H H 0.000 -4.381 1.931 2.183
DHT H191 H H 0.000 -3.139 2.245 1.021
DHT C9 C CH1 0.000 -5.197 -0.479 1.259
DHT H9 H H 0.000 -5.051 -1.555 1.088
DHT C11 C CH2 0.000 -5.606 -0.263 2.712
DHT H111 H H 0.000 -5.663 0.811 2.900
DHT H112 H H 0.000 -4.842 -0.704 3.356
DHT C12 C CH2 0.000 -6.968 -0.911 3.011
DHT H121 H H 0.000 -7.274 -0.701 4.038
DHT H122 H H 0.000 -6.919 -1.992 2.861
DHT C13 C CT 0.000 -7.974 -0.310 2.048
DHT C18 C CH3 0.000 -7.955 1.214 2.165
DHT H183 H H 0.000 -8.602 1.633 1.438
DHT H182 H H 0.000 -8.279 1.500 3.132
DHT H181 H H 0.000 -6.969 1.569 2.005
DHT C17 C CH1 0.000 -9.408 -0.817 2.159
DHT H17 H H 0.000 -9.415 -1.842 2.556
DHT O17 O OH1 0.000 -10.191 0.037 2.995
DHT HO7 H H 0.000 -11.102 -0.287 3.023
DHT C16 C CH2 0.000 -9.965 -0.806 0.705
DHT H161 H H 0.000 -10.796 -0.104 0.608
DHT H162 H H 0.000 -10.295 -1.802 0.403
DHT C15 C CH2 0.000 -8.791 -0.349 -0.204
DHT H151 H H 0.000 -8.792 0.728 -0.381
DHT H152 H H 0.000 -8.772 -0.875 -1.161
DHT C14 C CH1 0.000 -7.554 -0.733 0.616
DHT H14 H H 0.000 -7.380 -1.817 0.568
DHT C8 C CH1 0.000 -6.268 0.035 0.288
DHT H8 H H 0.000 -6.422 1.115 0.426
DHT C7 C CH2 0.000 -5.822 -0.258 -1.145
DHT H71 H H 0.000 -6.585 0.090 -1.845
DHT H72 H H 0.000 -5.679 -1.334 -1.271
DHT C6 C CH2 0.000 -4.505 0.468 -1.420
DHT H62 H H 0.000 -4.653 1.543 -1.291
DHT H61 H H 0.000 -4.190 0.267 -2.446
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
DHT O3 n/a C3 START
DHT C3 O3 C4 .
DHT C2 C3 H21 .
DHT H22 C2 . .
DHT H21 C2 . .
DHT C4 C3 C5 .
DHT H41 C4 . .
DHT H42 C4 . .
DHT C5 C4 C10 .
DHT H5 C5 . .
DHT C10 C5 C9 .
DHT C1 C10 H11 .
DHT H12 C1 . .
DHT H11 C1 . .
DHT C19 C10 H191 .
DHT H193 C19 . .
DHT H192 C19 . .
DHT H191 C19 . .
DHT C9 C10 C11 .
DHT H9 C9 . .
DHT C11 C9 C12 .
DHT H111 C11 . .
DHT H112 C11 . .
DHT C12 C11 C13 .
DHT H121 C12 . .
DHT H122 C12 . .
DHT C13 C12 C17 .
DHT C18 C13 H181 .
DHT H183 C18 . .
DHT H182 C18 . .
DHT H181 C18 . .
DHT C17 C13 C16 .
DHT H17 C17 . .
DHT O17 C17 HO7 .
DHT HO7 O17 . .
DHT C16 C17 C15 .
DHT H161 C16 . .
DHT H162 C16 . .
DHT C15 C16 C14 .
DHT H151 C15 . .
DHT H152 C15 . .
DHT C14 C15 C8 .
DHT H14 C14 . .
DHT C8 C14 C7 .
DHT H8 C8 . .
DHT C7 C8 C6 .
DHT H71 C7 . .
DHT H72 C7 . .
DHT C6 C7 H61 .
DHT H62 C6 . .
DHT H61 C6 . END
DHT C1 C2 . ADD
DHT C5 C6 . ADD
DHT C8 C9 . ADD
DHT 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
DHT C1 C2 single 1.524 0.020
DHT C1 C10 single 1.524 0.020
DHT H11 C1 single 1.092 0.020
DHT H12 C1 single 1.092 0.020
DHT C2 C3 single 1.510 0.020
DHT H21 C2 single 1.092 0.020
DHT H22 C2 single 1.092 0.020
DHT C3 O3 double 1.220 0.020
DHT C4 C3 single 1.510 0.020
DHT C5 C4 single 1.524 0.020
DHT H41 C4 single 1.092 0.020
DHT H42 C4 single 1.092 0.020
DHT C5 C6 single 1.524 0.020
DHT C10 C5 single 1.524 0.020
DHT H5 C5 single 1.099 0.020
DHT C6 C7 single 1.524 0.020
DHT H61 C6 single 1.092 0.020
DHT H62 C6 single 1.092 0.020
DHT C7 C8 single 1.524 0.020
DHT H71 C7 single 1.092 0.020
DHT H72 C7 single 1.092 0.020
DHT C8 C9 single 1.524 0.020
DHT C8 C14 single 1.524 0.020
DHT H8 C8 single 1.099 0.020
DHT C9 C10 single 1.524 0.020
DHT C11 C9 single 1.524 0.020
DHT H9 C9 single 1.099 0.020
DHT C19 C10 single 1.524 0.020
DHT C12 C11 single 1.524 0.020
DHT H111 C11 single 1.092 0.020
DHT H112 C11 single 1.092 0.020
DHT C13 C12 single 1.524 0.020
DHT H121 C12 single 1.092 0.020
DHT H122 C12 single 1.092 0.020
DHT C13 C14 single 1.524 0.020
DHT C17 C13 single 1.524 0.020
DHT C18 C13 single 1.524 0.020
DHT C14 C15 single 1.524 0.020
DHT H14 C14 single 1.099 0.020
DHT C15 C16 single 1.524 0.020
DHT H151 C15 single 1.092 0.020
DHT H152 C15 single 1.092 0.020
DHT C16 C17 single 1.524 0.020
DHT H161 C16 single 1.092 0.020
DHT H162 C16 single 1.092 0.020
DHT O17 C17 single 1.432 0.020
DHT H17 C17 single 1.099 0.020
DHT HO7 O17 single 0.967 0.020
DHT H181 C18 single 1.059 0.020
DHT H182 C18 single 1.059 0.020
DHT H183 C18 single 1.059 0.020
DHT H191 C19 single 1.059 0.020
DHT H192 C19 single 1.059 0.020
DHT 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
DHT O3 C3 C2 120.500 3.000
DHT O3 C3 C4 120.500 3.000
DHT C2 C3 C4 120.000 3.000
DHT C3 C2 H22 109.470 3.000
DHT C3 C2 H21 109.470 3.000
DHT C3 C2 C1 109.470 3.000
DHT H22 C2 H21 107.900 3.000
DHT H22 C2 C1 109.470 3.000
DHT H21 C2 C1 109.470 3.000
DHT C3 C4 H41 109.470 3.000
DHT C3 C4 H42 109.470 3.000
DHT C3 C4 C5 109.470 3.000
DHT H41 C4 H42 107.900 3.000
DHT H41 C4 C5 109.470 3.000
DHT H42 C4 C5 109.470 3.000
DHT C4 C5 H5 108.340 3.000
DHT C4 C5 C10 111.000 3.000
DHT C4 C5 C6 109.470 3.000
DHT H5 C5 C10 108.340 3.000
DHT H5 C5 C6 108.340 3.000
DHT C10 C5 C6 111.000 3.000
DHT C5 C10 C1 111.000 3.000
DHT C5 C10 C19 111.000 3.000
DHT C5 C10 C9 111.000 3.000
DHT C1 C10 C19 111.000 3.000
DHT C1 C10 C9 111.000 3.000
DHT C19 C10 C9 111.000 3.000
DHT C10 C1 H12 109.470 3.000
DHT C10 C1 H11 109.470 3.000
DHT C10 C1 C2 111.000 3.000
DHT H12 C1 H11 107.900 3.000
DHT H12 C1 C2 109.470 3.000
DHT H11 C1 C2 109.470 3.000
DHT C10 C19 H193 109.470 3.000
DHT C10 C19 H192 109.470 3.000
DHT C10 C19 H191 109.470 3.000
DHT H193 C19 H192 109.470 3.000
DHT H193 C19 H191 109.470 3.000
DHT H192 C19 H191 109.470 3.000
DHT C10 C9 H9 108.340 3.000
DHT C10 C9 C11 111.000 3.000
DHT C10 C9 C8 111.000 3.000
DHT H9 C9 C11 108.340 3.000
DHT H9 C9 C8 108.340 3.000
DHT C11 C9 C8 111.000 3.000
DHT C9 C11 H111 109.470 3.000
DHT C9 C11 H112 109.470 3.000
DHT C9 C11 C12 111.000 3.000
DHT H111 C11 H112 107.900 3.000
DHT H111 C11 C12 109.470 3.000
DHT H112 C11 C12 109.470 3.000
DHT C11 C12 H121 109.470 3.000
DHT C11 C12 H122 109.470 3.000
DHT C11 C12 C13 111.000 3.000
DHT H121 C12 H122 107.900 3.000
DHT H121 C12 C13 109.470 3.000
DHT H122 C12 C13 109.470 3.000
DHT C12 C13 C18 111.000 3.000
DHT C12 C13 C17 111.000 3.000
DHT C12 C13 C14 111.000 3.000
DHT C18 C13 C17 111.000 3.000
DHT C18 C13 C14 111.000 3.000
DHT C17 C13 C14 111.000 3.000
DHT C13 C18 H183 109.470 3.000
DHT C13 C18 H182 109.470 3.000
DHT C13 C18 H181 109.470 3.000
DHT H183 C18 H182 109.470 3.000
DHT H183 C18 H181 109.470 3.000
DHT H182 C18 H181 109.470 3.000
DHT C13 C17 H17 108.340 3.000
DHT C13 C17 O17 109.470 3.000
DHT C13 C17 C16 111.000 3.000
DHT H17 C17 O17 109.470 3.000
DHT H17 C17 C16 108.340 3.000
DHT O17 C17 C16 109.470 3.000
DHT C17 O17 HO7 109.470 3.000
DHT C17 C16 H161 109.470 3.000
DHT C17 C16 H162 109.470 3.000
DHT C17 C16 C15 111.000 3.000
DHT H161 C16 H162 107.900 3.000
DHT H161 C16 C15 109.470 3.000
DHT H162 C16 C15 109.470 3.000
DHT C16 C15 H151 109.470 3.000
DHT C16 C15 H152 109.470 3.000
DHT C16 C15 C14 111.000 3.000
DHT H151 C15 H152 107.900 3.000
DHT H151 C15 C14 109.470 3.000
DHT H152 C15 C14 109.470 3.000
DHT C15 C14 H14 108.340 3.000
DHT C15 C14 C8 111.000 3.000
DHT C15 C14 C13 111.000 3.000
DHT H14 C14 C8 108.340 3.000
DHT H14 C14 C13 108.340 3.000
DHT C8 C14 C13 111.000 3.000
DHT C14 C8 H8 108.340 3.000
DHT C14 C8 C7 111.000 3.000
DHT C14 C8 C9 111.000 3.000
DHT H8 C8 C7 108.340 3.000
DHT H8 C8 C9 108.340 3.000
DHT C7 C8 C9 111.000 3.000
DHT C8 C7 H71 109.470 3.000
DHT C8 C7 H72 109.470 3.000
DHT C8 C7 C6 111.000 3.000
DHT H71 C7 H72 107.900 3.000
DHT H71 C7 C6 109.470 3.000
DHT H72 C7 C6 109.470 3.000
DHT C7 C6 H62 109.470 3.000
DHT C7 C6 H61 109.470 3.000
DHT C7 C6 C5 111.000 3.000
DHT H62 C6 H61 107.900 3.000
DHT H62 C6 C5 109.470 3.000
DHT H61 C6 C5 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
DHT var_1 O3 C3 C2 C1 -120.000 20.000 3
DHT var_2 O3 C3 C4 C5 120.000 20.000 3
DHT var_3 C3 C4 C5 C10 60.000 20.000 3
DHT var_4 C4 C5 C6 C7 180.000 20.000 3
DHT var_5 C4 C5 C10 C9 180.000 20.000 1
DHT var_6 C5 C10 C1 C2 60.000 20.000 1
DHT var_7 C10 C1 C2 C3 -60.000 20.000 3
DHT var_8 C5 C10 C19 H191 -60.286 20.000 1
DHT var_9 C5 C10 C9 C11 180.000 20.000 1
DHT var_10 C10 C9 C11 C12 180.000 20.000 3
DHT var_11 C9 C11 C12 C13 -60.000 20.000 3
DHT var_12 C11 C12 C13 C17 180.000 20.000 1
DHT var_13 C12 C13 C14 C15 180.000 20.000 1
DHT var_14 C12 C13 C18 H181 55.570 20.000 1
DHT var_15 C12 C13 C17 C16 -150.000 20.000 1
DHT var_16 C13 C17 O17 HO7 177.927 20.000 1
DHT var_17 C13 C17 C16 C15 0.000 20.000 3
DHT var_18 C17 C16 C15 C14 30.000 20.000 3
DHT var_19 C16 C15 C14 C8 -150.000 20.000 3
DHT var_20 C15 C14 C8 C7 -60.000 20.000 3
DHT var_21 C14 C8 C9 C10 180.000 20.000 3
DHT var_22 C14 C8 C7 C6 180.000 20.000 3
DHT var_23 C8 C7 C6 C5 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
DHT chir_01 C5 C4 C6 C10 positiv
DHT chir_02 C8 C7 C9 C14 positiv
DHT chir_03 C9 C8 C10 C11 negativ
DHT chir_04 C10 C1 C5 C9 negativ
DHT chir_05 C13 C12 C14 C17 negativ
DHT chir_06 C14 C8 C13 C15 negativ
DHT chir_07 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
DHT plan-1 C3 0.020
DHT plan-1 C2 0.000
DHT plan-1 O3 0.000
DHT plan-1 C4 0.000
# ------------------------------------------------------
|
