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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
THK THK '4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUOR' non-polymer 56 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_THK
#
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
THK CL6 CL CL 0.000 0.000 0.000 0.000
THK C23 C CR6 0.000 -1.716 0.104 0.245
THK C22 C CR16 0.000 -2.297 1.319 0.563
THK H22 H H 0.000 -1.682 2.205 0.659
THK C21 C CR16 0.000 -3.663 1.401 0.757
THK H21 H H 0.000 -4.118 2.352 1.004
THK C24 C CR16 0.000 -2.503 -1.027 0.124
THK H24 H H 0.000 -2.049 -1.978 -0.128
THK C25 C CR16 0.000 -3.867 -0.944 0.323
THK H25 H H 0.000 -4.482 -1.832 0.235
THK C20 C CR6 0.000 -4.448 0.270 0.635
THK C4 C CT 0.000 -5.937 0.360 0.848
THK O19 O OH1 0.000 -6.223 1.402 1.785
THK HO9 H H 0.000 -5.893 2.243 1.442
THK C3 C CH2 0.000 -6.460 -0.973 1.389
THK H31 H H 0.000 -6.032 -1.161 2.375
THK H32 H H 0.000 -6.175 -1.780 0.710
THK C2 C CH2 0.000 -7.984 -0.910 1.497
THK H22A H H 0.000 -8.265 -0.089 2.160
THK H21A H H 0.000 -8.356 -1.851 1.907
THK C5 C CH2 0.000 -6.631 0.664 -0.483
THK H51 H H 0.000 -6.352 -0.091 -1.221
THK H52 H H 0.000 -6.325 1.650 -0.839
THK C6 C CH2 0.000 -8.146 0.642 -0.278
THK H61 H H 0.000 -8.641 0.885 -1.221
THK H62 H H 0.000 -8.419 1.384 0.476
THK N1 N NT 0.000 -8.568 -0.689 0.169
THK C7 C CH2 0.000 -10.023 -0.633 0.351
THK H71 H H 0.000 -10.274 0.188 1.027
THK H72 H H 0.000 -10.373 -1.574 0.779
THK C8 C CH2 0.000 -10.698 -0.404 -1.003
THK H81 H H 0.000 -10.446 -1.225 -1.677
THK H82 H H 0.000 -10.346 0.537 -1.430
THK C9 C CH2 0.000 -12.215 -0.345 -0.814
THK H91 H H 0.000 -12.465 0.476 -0.137
THK H92 H H 0.000 -12.565 -1.286 -0.385
THK C10 C CT 0.000 -12.890 -0.116 -2.166
THK S58 S S2 0.000 -12.341 -1.368 -3.390
THK C55 C CH2 0.000 -11.528 -0.404 -4.714
THK H551 H H 0.000 -12.244 -0.137 -5.494
THK H552 H H 0.000 -10.705 -0.970 -5.156
THK C52 C CH2 0.000 -10.977 0.883 -4.055
THK H522 H H 0.000 -10.770 1.658 -4.796
THK H521 H H 0.000 -10.072 0.683 -3.477
THK S51 S S2 0.000 -12.310 1.452 -2.930
THK C12 C CR6 0.000 -14.390 -0.121 -2.024
THK C17 C CR16 0.000 -15.093 -1.305 -2.156
THK H17 H H 0.000 -14.565 -2.227 -2.366
THK C16 C CR16 0.000 -16.468 -1.311 -2.020
THK H16 H H 0.000 -17.017 -2.240 -2.116
THK C15 C CR6 0.000 -17.143 -0.131 -1.760
THK F18 F F 0.000 -18.488 -0.136 -1.633
THK C14 C CR16 0.000 -16.439 1.054 -1.634
THK H14 H H 0.000 -16.966 1.978 -1.431
THK C13 C CR16 0.000 -15.063 1.057 -1.766
THK H13 H H 0.000 -14.513 1.985 -1.667
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
THK CL6 n/a C23 START
THK C23 CL6 C24 .
THK C22 C23 C21 .
THK H22 C22 . .
THK C21 C22 H21 .
THK H21 C21 . .
THK C24 C23 C25 .
THK H24 C24 . .
THK C25 C24 C20 .
THK H25 C25 . .
THK C20 C25 C4 .
THK C4 C20 C5 .
THK O19 C4 HO9 .
THK HO9 O19 . .
THK C3 C4 C2 .
THK H31 C3 . .
THK H32 C3 . .
THK C2 C3 H21A .
THK H22A C2 . .
THK H21A C2 . .
THK C5 C4 C6 .
THK H51 C5 . .
THK H52 C5 . .
THK C6 C5 N1 .
THK H61 C6 . .
THK H62 C6 . .
THK N1 C6 C7 .
THK C7 N1 C8 .
THK H71 C7 . .
THK H72 C7 . .
THK C8 C7 C9 .
THK H81 C8 . .
THK H82 C8 . .
THK C9 C8 C10 .
THK H91 C9 . .
THK H92 C9 . .
THK C10 C9 C12 .
THK S58 C10 C55 .
THK C55 S58 C52 .
THK H551 C55 . .
THK H552 C55 . .
THK C52 C55 S51 .
THK H522 C52 . .
THK H521 C52 . .
THK S51 C52 . .
THK C12 C10 C17 .
THK C17 C12 C16 .
THK H17 C17 . .
THK C16 C17 C15 .
THK H16 C16 . .
THK C15 C16 C14 .
THK F18 C15 . .
THK C14 C15 C13 .
THK H14 C14 . .
THK C13 C14 H13 .
THK H13 C13 . END
THK N1 C2 . ADD
THK C10 S51 . ADD
THK C12 C13 . ADD
THK C20 C21 . 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
THK N1 C2 single 1.469 0.020
THK N1 C6 single 1.469 0.020
THK C7 N1 single 1.469 0.020
THK C2 C3 single 1.524 0.020
THK H21A C2 single 1.092 0.020
THK H22A C2 single 1.092 0.020
THK C3 C4 single 1.524 0.020
THK H31 C3 single 1.092 0.020
THK H32 C3 single 1.092 0.020
THK O19 C4 single 1.432 0.020
THK C5 C4 single 1.524 0.020
THK C4 C20 single 1.500 0.020
THK HO9 O19 single 0.967 0.020
THK C6 C5 single 1.524 0.020
THK H51 C5 single 1.092 0.020
THK H52 C5 single 1.092 0.020
THK H61 C6 single 1.092 0.020
THK H62 C6 single 1.092 0.020
THK C8 C7 single 1.524 0.020
THK H71 C7 single 1.092 0.020
THK H72 C7 single 1.092 0.020
THK C9 C8 single 1.524 0.020
THK H81 C8 single 1.092 0.020
THK H82 C8 single 1.092 0.020
THK C10 C9 single 1.524 0.020
THK H91 C9 single 1.092 0.020
THK H92 C9 single 1.092 0.020
THK C12 C10 single 1.500 0.020
THK C10 S51 single 1.762 0.020
THK S58 C10 single 1.762 0.020
THK C12 C13 double 1.390 0.020
THK C17 C12 single 1.390 0.020
THK C13 C14 single 1.390 0.020
THK H13 C13 single 1.083 0.020
THK C14 C15 double 1.390 0.020
THK H14 C14 single 1.083 0.020
THK F18 C15 single 1.345 0.020
THK C15 C16 single 1.390 0.020
THK C16 C17 double 1.390 0.020
THK H16 C16 single 1.083 0.020
THK H17 C17 single 1.083 0.020
THK C20 C21 double 1.390 0.020
THK C20 C25 single 1.390 0.020
THK C21 C22 single 1.390 0.020
THK H21 C21 single 1.083 0.020
THK C22 C23 double 1.390 0.020
THK H22 C22 single 1.083 0.020
THK C23 CL6 single 1.795 0.020
THK C24 C23 single 1.390 0.020
THK C25 C24 double 1.390 0.020
THK H24 C24 single 1.083 0.020
THK H25 C25 single 1.083 0.020
THK S51 C52 single 1.762 0.020
THK C52 C55 single 1.524 0.020
THK H521 C52 single 1.092 0.020
THK H522 C52 single 1.092 0.020
THK C55 S58 single 1.762 0.020
THK H551 C55 single 1.092 0.020
THK H552 C55 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
THK CL6 C23 C22 120.000 3.000
THK CL6 C23 C24 120.000 3.000
THK C22 C23 C24 120.000 3.000
THK C23 C22 H22 120.000 3.000
THK C23 C22 C21 120.000 3.000
THK H22 C22 C21 120.000 3.000
THK C22 C21 H21 120.000 3.000
THK C22 C21 C20 120.000 3.000
THK H21 C21 C20 120.000 3.000
THK C23 C24 H24 120.000 3.000
THK C23 C24 C25 120.000 3.000
THK H24 C24 C25 120.000 3.000
THK C24 C25 H25 120.000 3.000
THK C24 C25 C20 120.000 3.000
THK H25 C25 C20 120.000 3.000
THK C25 C20 C4 120.000 3.000
THK C25 C20 C21 120.000 3.000
THK C4 C20 C21 120.000 3.000
THK C20 C4 C3 109.500 3.000
THK C20 C4 O19 109.500 3.000
THK C20 C4 C5 109.500 3.000
THK C3 C4 O19 109.470 3.000
THK C3 C4 C5 111.000 3.000
THK O19 C4 C5 109.470 3.000
THK C4 C3 H31 109.470 3.000
THK C4 C3 H32 109.470 3.000
THK C4 C3 C2 111.000 3.000
THK H31 C3 H32 107.900 3.000
THK H31 C3 C2 109.470 3.000
THK H32 C3 C2 109.470 3.000
THK C3 C2 H22A 109.470 3.000
THK C3 C2 H21A 109.470 3.000
THK C3 C2 N1 109.470 3.000
THK H22A C2 H21A 107.900 3.000
THK H22A C2 N1 109.470 3.000
THK H21A C2 N1 109.470 3.000
THK C4 O19 HO9 109.470 3.000
THK C4 C5 H51 109.470 3.000
THK C4 C5 H52 109.470 3.000
THK C4 C5 C6 111.000 3.000
THK H51 C5 H52 107.900 3.000
THK H51 C5 C6 109.470 3.000
THK H52 C5 C6 109.470 3.000
THK C5 C6 H61 109.470 3.000
THK C5 C6 H62 109.470 3.000
THK C5 C6 N1 109.470 3.000
THK H61 C6 H62 107.900 3.000
THK H61 C6 N1 109.470 3.000
THK H62 C6 N1 109.470 3.000
THK C6 N1 C7 109.470 3.000
THK C6 N1 C2 109.470 3.000
THK C7 N1 C2 109.470 3.000
THK N1 C7 H71 109.470 3.000
THK N1 C7 H72 109.470 3.000
THK N1 C7 C8 109.470 3.000
THK H71 C7 H72 107.900 3.000
THK H71 C7 C8 109.470 3.000
THK H72 C7 C8 109.470 3.000
THK C7 C8 H81 109.470 3.000
THK C7 C8 H82 109.470 3.000
THK C7 C8 C9 111.000 3.000
THK H81 C8 H82 107.900 3.000
THK H81 C8 C9 109.470 3.000
THK H82 C8 C9 109.470 3.000
THK C8 C9 H91 109.470 3.000
THK C8 C9 H92 109.470 3.000
THK C8 C9 C10 111.000 3.000
THK H91 C9 H92 107.900 3.000
THK H91 C9 C10 109.470 3.000
THK H92 C9 C10 109.470 3.000
THK C9 C10 S58 109.500 3.000
THK C9 C10 C12 109.500 3.000
THK C9 C10 S51 109.500 3.000
THK S58 C10 C12 109.500 3.000
THK S58 C10 S51 109.500 3.000
THK C12 C10 S51 109.500 3.000
THK C10 S58 C55 104.880 3.000
THK S58 C55 H551 109.500 3.000
THK S58 C55 H552 109.500 3.000
THK S58 C55 C52 109.500 3.000
THK H551 C55 H552 107.900 3.000
THK H551 C55 C52 109.470 3.000
THK H552 C55 C52 109.470 3.000
THK C55 C52 H522 109.470 3.000
THK C55 C52 H521 109.470 3.000
THK C55 C52 S51 109.500 3.000
THK H522 C52 H521 107.900 3.000
THK H522 C52 S51 109.500 3.000
THK H521 C52 S51 109.500 3.000
THK C52 S51 C10 102.699 3.000
THK C10 C12 C17 120.000 3.000
THK C10 C12 C13 120.000 3.000
THK C17 C12 C13 120.000 3.000
THK C12 C17 H17 120.000 3.000
THK C12 C17 C16 120.000 3.000
THK H17 C17 C16 120.000 3.000
THK C17 C16 H16 120.000 3.000
THK C17 C16 C15 120.000 3.000
THK H16 C16 C15 120.000 3.000
THK C16 C15 F18 120.000 3.000
THK C16 C15 C14 120.000 3.000
THK F18 C15 C14 120.000 3.000
THK C15 C14 H14 120.000 3.000
THK C15 C14 C13 120.000 3.000
THK H14 C14 C13 120.000 3.000
THK C14 C13 H13 120.000 3.000
THK C14 C13 C12 120.000 3.000
THK H13 C13 C12 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
THK CONST_1 CL6 C23 C22 C21 180.000 0.000 0
THK CONST_2 C23 C22 C21 C20 0.000 0.000 0
THK CONST_3 CL6 C23 C24 C25 180.000 0.000 0
THK CONST_4 C23 C24 C25 C20 0.000 0.000 0
THK CONST_5 C24 C25 C20 C4 180.000 0.000 0
THK CONST_6 C25 C20 C21 C22 0.000 0.000 0
THK var_1 C25 C20 C4 C5 -89.987 20.000 1
THK var_2 C20 C4 C3 C2 180.000 20.000 1
THK var_3 C4 C3 C2 N1 60.000 20.000 3
THK var_4 C20 C4 O19 HO9 59.763 20.000 1
THK var_5 C20 C4 C5 C6 180.000 20.000 1
THK var_6 C4 C5 C6 N1 -60.000 20.000 3
THK var_7 C5 C6 N1 C7 180.000 20.000 1
THK var_8 C6 N1 C2 C3 -60.000 20.000 1
THK var_9 C6 N1 C7 C8 65.505 20.000 1
THK var_10 N1 C7 C8 C9 -179.995 20.000 3
THK var_11 C7 C8 C9 C10 179.991 20.000 3
THK var_12 C8 C9 C10 C12 177.167 20.000 1
THK var_13 C9 C10 S51 C52 90.000 20.000 1
THK var_14 C9 C10 S58 C55 -120.000 20.000 1
THK var_15 C10 S58 C55 C52 30.000 20.000 1
THK var_16 S58 C55 C52 S51 -30.000 20.000 3
THK var_17 C55 C52 S51 C10 30.000 20.000 1
THK var_18 C9 C10 C12 C17 -90.208 20.000 1
THK CONST_7 C10 C12 C13 C14 180.000 0.000 0
THK CONST_8 C10 C12 C17 C16 180.000 0.000 0
THK CONST_9 C12 C17 C16 C15 0.000 0.000 0
THK CONST_10 C17 C16 C15 C14 0.000 0.000 0
THK CONST_11 C16 C15 C14 C13 0.000 0.000 0
THK CONST_12 C15 C14 C13 C12 0.000 0.000 0
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
THK chir_01 N1 C2 C6 C7 positiv
THK chir_02 C4 C3 O19 C5 positiv
THK chir_03 C10 C9 C12 S51 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
THK plan-1 C12 0.020
THK plan-1 C10 0.020
THK plan-1 C13 0.020
THK plan-1 C17 0.020
THK plan-1 C14 0.020
THK plan-1 C15 0.020
THK plan-1 C16 0.020
THK plan-1 H13 0.020
THK plan-1 H14 0.020
THK plan-1 F18 0.020
THK plan-1 H16 0.020
THK plan-1 H17 0.020
THK plan-2 C20 0.020
THK plan-2 C4 0.020
THK plan-2 C21 0.020
THK plan-2 C25 0.020
THK plan-2 C22 0.020
THK plan-2 C23 0.020
THK plan-2 C24 0.020
THK plan-2 H21 0.020
THK plan-2 H22 0.020
THK plan-2 CL6 0.020
THK plan-2 H24 0.020
THK plan-2 H25 0.020
# ------------------------------------------------------
|
