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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
HIE HIE '4-[6,6-dimethyl-4-oxo-3-(trifluorome' non-polymer 60 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HIE
#
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
HIE F3 F F 0.000 0.000 0.000 0.000
HIE C23 C CT 0.000 -0.903 -0.100 -1.063
HIE F1 F F 0.000 -0.629 -1.256 -1.801
HIE F2 F F 0.000 -0.777 1.021 -1.891
HIE C14 C CR5 0.000 -2.309 -0.170 -0.523
HIE N4 N NRD5 0.000 -3.126 -1.188 -0.625
HIE C15 C CR5 0.000 -2.976 0.842 0.178
HIE C20 C C 0.000 -2.538 2.192 0.569
HIE O1 O O 0.000 -1.382 2.550 0.486
HIE C19 C CH2 0.000 -3.645 3.108 1.073
HIE H19 H H 0.000 -4.234 3.480 0.232
HIE H19A H H 0.000 -3.213 3.953 1.615
HIE C18 C CT 0.000 -4.545 2.303 2.014
HIE C21 C CH3 0.000 -5.589 3.235 2.634
HIE H21B H H 0.000 -6.214 2.682 3.286
HIE H21A H H 0.000 -5.100 4.001 3.179
HIE H21 H H 0.000 -6.176 3.669 1.867
HIE C22 C CH3 0.000 -3.693 1.690 3.127
HIE H22B H H 0.000 -4.312 1.132 3.780
HIE H22A H H 0.000 -2.962 1.052 2.702
HIE H22 H H 0.000 -3.212 2.462 3.671
HIE C17 C CH2 0.000 -5.263 1.186 1.250
HIE H17 H H 0.000 -5.978 1.623 0.550
HIE H17A H H 0.000 -5.793 0.543 1.956
HIE C16 C CR5 0.000 -4.248 0.372 0.492
HIE N3 N NR5 0.000 -4.339 -0.867 0.004
HIE C3 C CR6 0.000 -5.456 -1.703 0.099
HIE C2 C CR16 0.000 -5.287 -3.056 0.389
HIE H2 H H 0.000 -4.291 -3.453 0.540
HIE C1 C CR16 0.000 -6.369 -3.883 0.484
HIE H1 H H 0.000 -6.230 -4.931 0.718
HIE C6 C CR6 0.000 -7.657 -3.378 0.279
HIE C7 C C 0.000 -8.825 -4.269 0.382
HIE O2 O O 0.000 -9.933 -3.854 0.102
HIE N1 N NH2 0.000 -8.665 -5.546 0.785
HIE HN1A H H 0.000 -9.465 -6.163 0.858
HIE HN1 H H 0.000 -7.744 -5.896 1.018
HIE C4 C CR16 0.000 -6.725 -1.187 -0.114
HIE H4 H H 0.000 -6.852 -0.138 -0.349
HIE C5 C CR6 0.000 -7.833 -2.018 -0.025
HIE N2 N NH1 0.000 -9.108 -1.507 -0.232
HIE HN2 H H 0.000 -9.903 -2.128 -0.256
HIE C8 C CH1 0.000 -9.298 -0.066 -0.414
HIE H8 H H 0.000 -8.579 0.481 0.210
HIE C9 C CH2 0.000 -9.076 0.295 -1.885
HIE H9 H H 0.000 -9.791 -0.249 -2.505
HIE H9A H H 0.000 -8.060 0.021 -2.176
HIE C10 C CH2 0.000 -9.275 1.801 -2.075
HIE H10A H H 0.000 -9.114 2.059 -3.124
HIE H10 H H 0.000 -8.559 2.343 -1.454
HIE C13 C CH2 0.000 -10.722 0.316 -0.005
HIE H13 H H 0.000 -10.881 0.057 1.044
HIE H13A H H 0.000 -11.437 -0.229 -0.625
HIE C12 C CH2 0.000 -10.921 1.821 -0.197
HIE H12 H H 0.000 -10.206 2.364 0.425
HIE H12A H H 0.000 -11.937 2.093 0.097
HIE C11 C CH1 0.000 -10.698 2.182 -1.667
HIE H11 H H 0.000 -10.842 3.263 -1.804
HIE O3 O OH1 0.000 -11.634 1.471 -2.479
HIE HO3 H H 0.000 -12.534 1.713 -2.221
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
HIE F3 n/a C23 START
HIE C23 F3 C14 .
HIE F1 C23 . .
HIE F2 C23 . .
HIE C14 C23 C15 .
HIE N4 C14 . .
HIE C15 C14 C20 .
HIE C20 C15 C19 .
HIE O1 C20 . .
HIE C19 C20 C18 .
HIE H19 C19 . .
HIE H19A C19 . .
HIE C18 C19 C17 .
HIE C21 C18 H21 .
HIE H21B C21 . .
HIE H21A C21 . .
HIE H21 C21 . .
HIE C22 C18 H22 .
HIE H22B C22 . .
HIE H22A C22 . .
HIE H22 C22 . .
HIE C17 C18 C16 .
HIE H17 C17 . .
HIE H17A C17 . .
HIE C16 C17 N3 .
HIE N3 C16 C3 .
HIE C3 N3 C4 .
HIE C2 C3 C1 .
HIE H2 C2 . .
HIE C1 C2 C6 .
HIE H1 C1 . .
HIE C6 C1 C7 .
HIE C7 C6 N1 .
HIE O2 C7 . .
HIE N1 C7 HN1 .
HIE HN1A N1 . .
HIE HN1 N1 . .
HIE C4 C3 C5 .
HIE H4 C4 . .
HIE C5 C4 N2 .
HIE N2 C5 C8 .
HIE HN2 N2 . .
HIE C8 N2 C13 .
HIE H8 C8 . .
HIE C9 C8 C10 .
HIE H9 C9 . .
HIE H9A C9 . .
HIE C10 C9 H10 .
HIE H10A C10 . .
HIE H10 C10 . .
HIE C13 C8 C12 .
HIE H13 C13 . .
HIE H13A C13 . .
HIE C12 C13 C11 .
HIE H12 C12 . .
HIE H12A C12 . .
HIE C11 C12 O3 .
HIE H11 C11 . .
HIE O3 C11 HO3 .
HIE HO3 O3 . END
HIE C5 C6 . ADD
HIE N3 N4 . ADD
HIE C10 C11 . ADD
HIE C15 C16 . 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
HIE C8 N2 single 1.450 0.020
HIE C13 C8 single 1.524 0.020
HIE C9 C8 single 1.524 0.020
HIE C5 C6 double 1.487 0.020
HIE N2 C5 single 1.350 0.020
HIE C5 C4 single 1.390 0.020
HIE C6 C1 single 1.390 0.020
HIE C7 C6 single 1.500 0.020
HIE N1 C7 single 1.332 0.020
HIE C2 C3 single 1.390 0.020
HIE C1 C2 double 1.390 0.020
HIE O2 C7 double 1.220 0.020
HIE C3 N3 single 1.337 0.020
HIE N3 N4 single 1.402 0.020
HIE N3 C16 single 1.337 0.020
HIE C4 C3 double 1.390 0.020
HIE N4 C14 double 1.350 0.020
HIE C10 C11 single 1.524 0.020
HIE C10 C9 single 1.524 0.020
HIE C11 C12 single 1.524 0.020
HIE O3 C11 single 1.432 0.020
HIE C12 C13 single 1.524 0.020
HIE C15 C14 single 1.490 0.020
HIE C14 C23 single 1.500 0.020
HIE C15 C16 double 1.490 0.020
HIE C20 C15 single 1.490 0.020
HIE C16 C17 single 1.510 0.020
HIE C18 C19 single 1.524 0.020
HIE C19 C20 single 1.510 0.020
HIE C21 C18 single 1.524 0.020
HIE F1 C23 single 1.320 0.020
HIE O1 C20 double 1.220 0.020
HIE F2 C23 single 1.320 0.020
HIE C23 F3 single 1.320 0.020
HIE C17 C18 single 1.524 0.020
HIE C22 C18 single 1.524 0.020
HIE H8 C8 single 1.099 0.020
HIE HN1 N1 single 1.010 0.020
HIE HN1A N1 single 1.010 0.020
HIE H2 C2 single 1.083 0.020
HIE HN2 N2 single 1.010 0.020
HIE H4 C4 single 1.083 0.020
HIE H10 C10 single 1.092 0.020
HIE H10A C10 single 1.092 0.020
HIE H11 C11 single 1.099 0.020
HIE H12 C12 single 1.092 0.020
HIE H12A C12 single 1.092 0.020
HIE H13 C13 single 1.092 0.020
HIE H13A C13 single 1.092 0.020
HIE H19 C19 single 1.092 0.020
HIE H19A C19 single 1.092 0.020
HIE H21 C21 single 1.059 0.020
HIE H21A C21 single 1.059 0.020
HIE H21B C21 single 1.059 0.020
HIE H1 C1 single 1.083 0.020
HIE HO3 O3 single 0.967 0.020
HIE H9 C9 single 1.092 0.020
HIE H9A C9 single 1.092 0.020
HIE H17 C17 single 1.092 0.020
HIE H17A C17 single 1.092 0.020
HIE H22 C22 single 1.059 0.020
HIE H22A C22 single 1.059 0.020
HIE H22B C22 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
HIE F3 C23 F1 109.470 3.000
HIE F3 C23 F2 109.470 3.000
HIE F3 C23 C14 109.500 3.000
HIE F1 C23 F2 109.470 3.000
HIE F1 C23 C14 109.500 3.000
HIE F2 C23 C14 109.500 3.000
HIE C23 C14 N4 108.000 3.000
HIE C23 C14 C15 126.000 3.000
HIE N4 C14 C15 108.000 3.000
HIE C14 N4 N3 108.000 3.000
HIE C14 C15 C20 117.000 3.000
HIE C14 C15 C16 108.000 3.000
HIE C20 C15 C16 117.000 3.000
HIE C15 C20 O1 120.500 3.000
HIE C15 C20 C19 116.500 3.000
HIE O1 C20 C19 120.500 3.000
HIE C20 C19 H19 109.470 3.000
HIE C20 C19 H19A 109.470 3.000
HIE C20 C19 C18 109.470 3.000
HIE H19 C19 H19A 107.900 3.000
HIE H19 C19 C18 109.470 3.000
HIE H19A C19 C18 109.470 3.000
HIE C19 C18 C21 111.000 3.000
HIE C19 C18 C22 111.000 3.000
HIE C19 C18 C17 111.000 3.000
HIE C21 C18 C22 111.000 3.000
HIE C21 C18 C17 111.000 3.000
HIE C22 C18 C17 111.000 3.000
HIE C18 C21 H21B 109.470 3.000
HIE C18 C21 H21A 109.470 3.000
HIE C18 C21 H21 109.470 3.000
HIE H21B C21 H21A 109.470 3.000
HIE H21B C21 H21 109.470 3.000
HIE H21A C21 H21 109.470 3.000
HIE C18 C22 H22B 109.470 3.000
HIE C18 C22 H22A 109.470 3.000
HIE C18 C22 H22 109.470 3.000
HIE H22B C22 H22A 109.470 3.000
HIE H22B C22 H22 109.470 3.000
HIE H22A C22 H22 109.470 3.000
HIE C18 C17 H17 109.470 3.000
HIE C18 C17 H17A 109.470 3.000
HIE C18 C17 C16 109.470 3.000
HIE H17 C17 H17A 107.900 3.000
HIE H17 C17 C16 109.470 3.000
HIE H17A C17 C16 109.470 3.000
HIE C17 C16 N3 126.000 3.000
HIE C17 C16 C15 126.000 3.000
HIE N3 C16 C15 108.000 3.000
HIE C16 N3 C3 108.000 3.000
HIE C16 N3 N4 108.000 3.000
HIE C3 N3 N4 108.000 3.000
HIE N3 C3 C2 132.000 3.000
HIE N3 C3 C4 132.000 3.000
HIE C2 C3 C4 120.000 3.000
HIE C3 C2 H2 120.000 3.000
HIE C3 C2 C1 120.000 3.000
HIE H2 C2 C1 120.000 3.000
HIE C2 C1 H1 120.000 3.000
HIE C2 C1 C6 120.000 3.000
HIE H1 C1 C6 120.000 3.000
HIE C1 C6 C7 120.000 3.000
HIE C1 C6 C5 120.000 3.000
HIE C7 C6 C5 120.000 3.000
HIE C6 C7 O2 120.500 3.000
HIE C6 C7 N1 120.000 3.000
HIE O2 C7 N1 123.000 3.000
HIE C7 N1 HN1A 120.000 3.000
HIE C7 N1 HN1 120.000 3.000
HIE HN1A N1 HN1 120.000 3.000
HIE C3 C4 H4 120.000 3.000
HIE C3 C4 C5 120.000 3.000
HIE H4 C4 C5 120.000 3.000
HIE C4 C5 N2 120.000 3.000
HIE C4 C5 C6 120.000 3.000
HIE N2 C5 C6 120.000 3.000
HIE C5 N2 HN2 120.000 3.000
HIE C5 N2 C8 120.000 3.000
HIE HN2 N2 C8 118.500 3.000
HIE N2 C8 H8 108.550 3.000
HIE N2 C8 C9 110.000 3.000
HIE N2 C8 C13 110.000 3.000
HIE H8 C8 C9 108.340 3.000
HIE H8 C8 C13 108.340 3.000
HIE C9 C8 C13 109.470 3.000
HIE C8 C9 H9 109.470 3.000
HIE C8 C9 H9A 109.470 3.000
HIE C8 C9 C10 111.000 3.000
HIE H9 C9 H9A 107.900 3.000
HIE H9 C9 C10 109.470 3.000
HIE H9A C9 C10 109.470 3.000
HIE C9 C10 H10A 109.470 3.000
HIE C9 C10 H10 109.470 3.000
HIE C9 C10 C11 111.000 3.000
HIE H10A C10 H10 107.900 3.000
HIE H10A C10 C11 109.470 3.000
HIE H10 C10 C11 109.470 3.000
HIE C8 C13 H13 109.470 3.000
HIE C8 C13 H13A 109.470 3.000
HIE C8 C13 C12 111.000 3.000
HIE H13 C13 H13A 107.900 3.000
HIE H13 C13 C12 109.470 3.000
HIE H13A C13 C12 109.470 3.000
HIE C13 C12 H12 109.470 3.000
HIE C13 C12 H12A 109.470 3.000
HIE C13 C12 C11 111.000 3.000
HIE H12 C12 H12A 107.900 3.000
HIE H12 C12 C11 109.470 3.000
HIE H12A C12 C11 109.470 3.000
HIE C12 C11 H11 108.340 3.000
HIE C12 C11 O3 109.470 3.000
HIE C12 C11 C10 109.470 3.000
HIE H11 C11 O3 109.470 3.000
HIE H11 C11 C10 108.340 3.000
HIE O3 C11 C10 109.470 3.000
HIE C11 O3 HO3 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
HIE var_1 F3 C23 C14 C15 65.064 20.000 1
HIE CONST_1 C23 C14 N4 N3 180.000 0.000 0
HIE CONST_2 C23 C14 C15 C20 0.000 0.000 0
HIE CONST_3 C14 C15 C16 C17 180.000 0.000 0
HIE var_2 C14 C15 C20 C19 180.000 20.000 1
HIE var_3 C15 C20 C19 C18 30.000 20.000 3
HIE var_4 C20 C19 C18 C17 -60.000 20.000 1
HIE var_5 C19 C18 C21 H21 60.037 20.000 1
HIE var_6 C19 C18 C22 H22 60.025 20.000 1
HIE var_7 C19 C18 C17 C16 60.000 20.000 1
HIE var_8 C18 C17 C16 N3 150.000 20.000 2
HIE CONST_4 C17 C16 N3 C3 0.000 0.000 0
HIE CONST_5 C16 N3 N4 C14 0.000 0.000 0
HIE var_9 C16 N3 C3 C4 42.525 20.000 1
HIE CONST_6 N3 C3 C2 C1 180.000 0.000 0
HIE CONST_7 C3 C2 C1 C6 0.000 0.000 0
HIE CONST_8 C2 C1 C6 C7 180.000 0.000 0
HIE var_10 C1 C6 C7 N1 5.630 20.000 1
HIE CONST_9 C6 C7 N1 HN1 0.000 0.000 0
HIE CONST_10 N3 C3 C4 C5 180.000 0.000 0
HIE CONST_11 C3 C4 C5 N2 180.000 0.000 0
HIE CONST_12 C4 C5 C6 C1 0.000 0.000 0
HIE var_11 C4 C5 N2 C8 -5.931 20.000 1
HIE var_12 C5 N2 C8 C13 -154.952 20.000 3
HIE var_13 N2 C8 C9 C10 180.000 20.000 3
HIE var_14 C8 C9 C10 C11 -60.000 20.000 3
HIE var_15 C9 C10 C11 C12 60.000 20.000 3
HIE var_16 N2 C8 C13 C12 180.000 20.000 3
HIE var_17 C8 C13 C12 C11 60.000 20.000 3
HIE var_18 C13 C12 C11 O3 60.000 20.000 3
HIE var_19 C12 C11 O3 HO3 60.038 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
HIE chir_01 C8 N2 C13 C9 positiv
HIE chir_02 C11 C10 C12 O3 positiv
HIE chir_03 C18 C19 C21 C17 negativ
HIE chir_04 C23 C14 F1 F2 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
HIE plan-1 C5 0.020
HIE plan-1 C6 0.020
HIE plan-1 N2 0.020
HIE plan-1 C4 0.020
HIE plan-1 C2 0.020
HIE plan-1 C3 0.020
HIE plan-1 C1 0.020
HIE plan-1 C7 0.020
HIE plan-1 H2 0.020
HIE plan-1 N3 0.020
HIE plan-1 H4 0.020
HIE plan-1 H1 0.020
HIE plan-1 HN2 0.020
HIE plan-2 N1 0.020
HIE plan-2 C7 0.020
HIE plan-2 HN1 0.020
HIE plan-2 HN1A 0.020
HIE plan-3 N2 0.020
HIE plan-3 C8 0.020
HIE plan-3 C5 0.020
HIE plan-3 HN2 0.020
HIE plan-4 N3 0.020
HIE plan-4 C3 0.020
HIE plan-4 N4 0.020
HIE plan-4 C16 0.020
HIE plan-4 C14 0.020
HIE plan-4 C15 0.020
HIE plan-4 C23 0.020
HIE plan-4 C20 0.020
HIE plan-4 C17 0.020
HIE plan-5 C7 0.020
HIE plan-5 C6 0.020
HIE plan-5 N1 0.020
HIE plan-5 O2 0.020
HIE plan-5 HN1A 0.020
HIE plan-5 HN1 0.020
HIE plan-6 C20 0.020
HIE plan-6 C15 0.020
HIE plan-6 C19 0.020
HIE plan-6 O1 0.020
# ------------------------------------------------------
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