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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
HH1 HH1 '"(3S)-TETRAHYDROFURAN-3-YL (1R)-3-{(' non-polymer 87 46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HH1
#
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
HH1 O2 O O 0.000 0.000 0.000 0.000
HH1 C1 C C 0.000 -0.147 0.084 -1.201
HH1 N1 N NH2 0.000 0.069 1.257 -1.827
HH1 HN12 H H 0.000 -0.053 1.331 -2.830
HH1 HN11 H H 0.000 0.353 2.073 -1.298
HH1 C49 C CH2 0.000 -0.569 -1.127 -1.994
HH1 H491 H H 0.000 0.239 -1.421 -2.666
HH1 H492 H H 0.000 -1.459 -0.885 -2.579
HH1 C22 C CH1 0.000 -0.884 -2.278 -1.036
HH1 H22 H H 0.000 -0.018 -2.487 -0.393
HH1 C20 C CH2 0.000 -2.120 -1.938 -0.177
HH1 H202 H H 0.000 -2.805 -1.248 -0.674
HH1 H201 H H 0.000 -1.856 -1.543 0.806
HH1 C23 C CR6 0.000 -1.271 -3.518 -1.816
HH1 C28 C CR6 0.000 -2.374 -4.112 -1.228
HH1 C27 C CR16 0.000 -2.907 -5.267 -1.776
HH1 H27 H H 0.000 -3.770 -5.733 -1.317
HH1 C26 C CR16 0.000 -2.342 -5.825 -2.906
HH1 H26 H H 0.000 -2.762 -6.728 -3.332
HH1 C25 C CR16 0.000 -1.241 -5.231 -3.493
HH1 H25 H H 0.000 -0.797 -5.668 -4.379
HH1 C24 C CR16 0.000 -0.708 -4.078 -2.949
HH1 H24 H H 0.000 0.154 -3.612 -3.410
HH1 C19 C CH1 0.000 -2.800 -3.314 -0.015
HH1 H19 H H 0.000 -2.454 -3.805 0.905
HH1 C35 C CR5 0.000 -4.299 -3.157 0.009
HH1 C17 C CR5 0.000 -5.062 -2.600 -1.030
HH1 O18 O O 0.000 -4.659 -2.170 -2.091
HH1 C30 C CR15 0.000 -5.094 -3.524 1.033
HH1 H30 H H 0.000 -4.728 -3.974 1.947
HH1 N29 N NR15 0.000 -6.405 -3.267 0.789
HH1 H29 H H 0.000 -7.199 -3.464 1.431
HH1 C09 C CT 0.000 -6.499 -2.661 -0.548
HH1 C10 C CH2 0.000 -7.346 -3.534 -1.475
HH1 H101 H H 0.000 -7.322 -3.121 -2.486
HH1 H102 H H 0.000 -8.377 -3.552 -1.115
HH1 C11 C CR6 0.000 -6.793 -4.936 -1.490
HH1 C16 C CR16 0.000 -7.248 -5.867 -0.576
HH1 H16 H H 0.000 -8.002 -5.590 0.150
HH1 C15 C CR16 0.000 -6.740 -7.153 -0.588
HH1 H15 H H 0.000 -7.096 -7.882 0.129
HH1 C14 C CR16 0.000 -5.778 -7.507 -1.515
HH1 H14 H H 0.000 -5.380 -8.514 -1.524
HH1 C13 C CR16 0.000 -5.324 -6.576 -2.430
HH1 H13 H H 0.000 -4.568 -6.853 -3.154
HH1 C12 C CR16 0.000 -5.834 -5.292 -2.420
HH1 H12 H H 0.000 -5.484 -4.565 -3.142
HH1 C08 C CH2 0.000 -7.086 -1.251 -0.458
HH1 H081 H H 0.000 -8.091 -1.303 -0.033
HH1 H082 H H 0.000 -7.137 -0.814 -1.457
HH1 C06 C CH1 0.000 -6.197 -0.384 0.437
HH1 H06 H H 0.000 -5.165 -0.405 0.058
HH1 O07 O OH1 0.000 -6.224 -0.892 1.772
HH1 H07 H H 0.000 -7.132 -0.873 2.105
HH1 C05 C CH1 0.000 -6.714 1.056 0.428
HH1 H05 H H 0.000 -6.693 1.447 -0.599
HH1 C36 C CH2 0.000 -5.826 1.922 1.322
HH1 H361 H H 0.000 -4.786 1.830 1.000
HH1 H362 H H 0.000 -5.916 1.587 2.357
HH1 C37 C CR6 0.000 -6.259 3.362 1.218
HH1 C42 C CR16 0.000 -7.217 3.860 2.082
HH1 H42 H H 0.000 -7.654 3.215 2.835
HH1 C41 C CR16 0.000 -7.616 5.179 1.987
HH1 H41 H H 0.000 -8.367 5.569 2.663
HH1 C40 C CR16 0.000 -7.056 6.003 1.028
HH1 H40 H H 0.000 -7.368 7.037 0.953
HH1 C39 C CR16 0.000 -6.098 5.506 0.164
HH1 H39 H H 0.000 -5.662 6.150 -0.590
HH1 C38 C CR16 0.000 -5.696 4.186 0.262
HH1 H38 H H 0.000 -4.941 3.798 -0.411
HH1 NP4 N NH1 0.000 -8.090 1.083 0.933
HH1 HP4 H H 0.000 -8.415 0.354 1.552
HH1 C02 C C 0.000 -8.920 2.082 0.572
HH1 O03 O O 0.000 -8.530 2.958 -0.173
HH1 O01 O O2 0.000 -10.184 2.107 1.037
HH1 C44 C CH1 0.000 -11.079 3.181 0.647
HH1 H44 H H 0.000 -10.814 3.560 -0.350
HH1 C48 C CH2 0.000 -12.547 2.699 0.670
HH1 H481 H H 0.000 -12.631 1.655 0.977
HH1 H482 H H 0.000 -13.038 2.834 -0.296
HH1 C47 C CH2 0.000 -13.222 3.604 1.724
HH1 H471 H H 0.000 -13.237 3.135 2.710
HH1 H472 H H 0.000 -14.241 3.872 1.434
HH1 O46 O O2 0.000 -12.405 4.794 1.768
HH1 C45 C CH2 0.000 -11.039 4.323 1.688
HH1 H452 H H 0.000 -10.689 3.932 2.645
HH1 H451 H H 0.000 -10.360 5.106 1.345
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
HH1 O2 n/a C1 START
HH1 C1 O2 C49 .
HH1 N1 C1 HN11 .
HH1 HN12 N1 . .
HH1 HN11 N1 . .
HH1 C49 C1 C22 .
HH1 H491 C49 . .
HH1 H492 C49 . .
HH1 C22 C49 C23 .
HH1 H22 C22 . .
HH1 C20 C22 H201 .
HH1 H202 C20 . .
HH1 H201 C20 . .
HH1 C23 C22 C28 .
HH1 C28 C23 C19 .
HH1 C27 C28 C26 .
HH1 H27 C27 . .
HH1 C26 C27 C25 .
HH1 H26 C26 . .
HH1 C25 C26 C24 .
HH1 H25 C25 . .
HH1 C24 C25 H24 .
HH1 H24 C24 . .
HH1 C19 C28 C35 .
HH1 H19 C19 . .
HH1 C35 C19 C30 .
HH1 C17 C35 O18 .
HH1 O18 C17 . .
HH1 C30 C35 N29 .
HH1 H30 C30 . .
HH1 N29 C30 C09 .
HH1 H29 N29 . .
HH1 C09 N29 C08 .
HH1 C10 C09 C11 .
HH1 H101 C10 . .
HH1 H102 C10 . .
HH1 C11 C10 C16 .
HH1 C16 C11 C15 .
HH1 H16 C16 . .
HH1 C15 C16 C14 .
HH1 H15 C15 . .
HH1 C14 C15 C13 .
HH1 H14 C14 . .
HH1 C13 C14 C12 .
HH1 H13 C13 . .
HH1 C12 C13 H12 .
HH1 H12 C12 . .
HH1 C08 C09 C06 .
HH1 H081 C08 . .
HH1 H082 C08 . .
HH1 C06 C08 C05 .
HH1 H06 C06 . .
HH1 O07 C06 H07 .
HH1 H07 O07 . .
HH1 C05 C06 NP4 .
HH1 H05 C05 . .
HH1 C36 C05 C37 .
HH1 H361 C36 . .
HH1 H362 C36 . .
HH1 C37 C36 C42 .
HH1 C42 C37 C41 .
HH1 H42 C42 . .
HH1 C41 C42 C40 .
HH1 H41 C41 . .
HH1 C40 C41 C39 .
HH1 H40 C40 . .
HH1 C39 C40 C38 .
HH1 H39 C39 . .
HH1 C38 C39 H38 .
HH1 H38 C38 . .
HH1 NP4 C05 C02 .
HH1 HP4 NP4 . .
HH1 C02 NP4 O01 .
HH1 O03 C02 . .
HH1 O01 C02 C44 .
HH1 C44 O01 C48 .
HH1 H44 C44 . .
HH1 C48 C44 C47 .
HH1 H481 C48 . .
HH1 H482 C48 . .
HH1 C47 C48 O46 .
HH1 H471 C47 . .
HH1 H472 C47 . .
HH1 O46 C47 C45 .
HH1 C45 O46 H451 .
HH1 H452 C45 . .
HH1 H451 C45 . END
HH1 C09 C17 . ADD
HH1 C11 C12 . ADD
HH1 C19 C20 . ADD
HH1 C23 C24 . ADD
HH1 C37 C38 . ADD
HH1 C44 C45 . 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
HH1 O01 C02 single 1.454 0.020
HH1 C44 O01 single 1.426 0.020
HH1 O03 C02 double 1.220 0.020
HH1 C02 NP4 single 1.330 0.020
HH1 NP4 C05 single 1.450 0.020
HH1 HP4 NP4 single 1.010 0.020
HH1 C05 C06 single 1.524 0.020
HH1 C36 C05 single 1.524 0.020
HH1 H05 C05 single 1.099 0.020
HH1 O07 C06 single 1.432 0.020
HH1 C06 C08 single 1.524 0.020
HH1 H06 C06 single 1.099 0.020
HH1 H07 O07 single 0.967 0.020
HH1 C08 C09 single 1.524 0.020
HH1 H081 C08 single 1.092 0.020
HH1 H082 C08 single 1.092 0.020
HH1 C10 C09 single 1.524 0.020
HH1 C09 C17 single 1.500 0.020
HH1 C09 N29 single 1.462 0.020
HH1 C11 C10 single 1.511 0.020
HH1 H101 C10 single 1.092 0.020
HH1 H102 C10 single 1.092 0.020
HH1 C11 C12 single 1.390 0.020
HH1 C16 C11 double 1.390 0.020
HH1 C12 C13 double 1.390 0.020
HH1 H12 C12 single 1.083 0.020
HH1 C13 C14 single 1.390 0.020
HH1 H13 C13 single 1.083 0.020
HH1 C14 C15 double 1.390 0.020
HH1 H14 C14 single 1.083 0.020
HH1 C15 C16 single 1.390 0.020
HH1 H15 C15 single 1.083 0.020
HH1 H16 C16 single 1.083 0.020
HH1 O18 C17 double 1.285 0.020
HH1 C17 C35 single 1.490 0.020
HH1 C19 C20 single 1.524 0.020
HH1 C19 C28 single 1.480 0.020
HH1 C35 C19 single 1.480 0.020
HH1 H19 C19 single 1.099 0.020
HH1 C20 C22 single 1.524 0.020
HH1 H201 C20 single 1.092 0.020
HH1 H202 C20 single 1.092 0.020
HH1 C22 C49 single 1.524 0.020
HH1 C49 C1 single 1.510 0.020
HH1 H491 C49 single 1.092 0.020
HH1 H492 C49 single 1.092 0.020
HH1 C23 C22 single 1.480 0.020
HH1 H22 C22 single 1.099 0.020
HH1 C23 C24 double 1.390 0.020
HH1 C28 C23 single 1.487 0.020
HH1 C24 C25 single 1.390 0.020
HH1 H24 C24 single 1.083 0.020
HH1 C25 C26 double 1.390 0.020
HH1 H25 C25 single 1.083 0.020
HH1 C26 C27 single 1.390 0.020
HH1 H26 C26 single 1.083 0.020
HH1 C27 C28 double 1.390 0.020
HH1 H27 C27 single 1.083 0.020
HH1 N29 C30 single 1.350 0.020
HH1 H29 N29 single 1.040 0.020
HH1 C30 C35 double 1.387 0.020
HH1 H30 C30 single 1.083 0.020
HH1 C37 C36 single 1.511 0.020
HH1 H361 C36 single 1.092 0.020
HH1 H362 C36 single 1.092 0.020
HH1 C37 C38 single 1.390 0.020
HH1 C42 C37 double 1.390 0.020
HH1 C38 C39 double 1.390 0.020
HH1 H38 C38 single 1.083 0.020
HH1 C39 C40 single 1.390 0.020
HH1 H39 C39 single 1.083 0.020
HH1 C40 C41 double 1.390 0.020
HH1 H40 C40 single 1.083 0.020
HH1 C41 C42 single 1.390 0.020
HH1 H41 C41 single 1.083 0.020
HH1 H42 C42 single 1.083 0.020
HH1 C44 C45 single 1.524 0.020
HH1 C48 C44 single 1.524 0.020
HH1 H44 C44 single 1.099 0.020
HH1 C45 O46 single 1.426 0.020
HH1 H451 C45 single 1.092 0.020
HH1 H452 C45 single 1.092 0.020
HH1 O46 C47 single 1.426 0.020
HH1 C47 C48 single 1.524 0.020
HH1 H471 C47 single 1.092 0.020
HH1 H472 C47 single 1.092 0.020
HH1 H481 C48 single 1.092 0.020
HH1 H482 C48 single 1.092 0.020
HH1 N1 C1 single 1.332 0.020
HH1 C1 O2 double 1.220 0.020
HH1 HN11 N1 single 1.010 0.020
HH1 HN12 N1 single 1.010 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
HH1 O2 C1 N1 123.000 3.000
HH1 O2 C1 C49 120.500 3.000
HH1 N1 C1 C49 116.500 3.000
HH1 C1 N1 HN12 120.000 3.000
HH1 C1 N1 HN11 120.000 3.000
HH1 HN12 N1 HN11 120.000 3.000
HH1 C1 C49 H491 109.470 3.000
HH1 C1 C49 H492 109.470 3.000
HH1 C1 C49 C22 109.470 3.000
HH1 H491 C49 H492 107.900 3.000
HH1 H491 C49 C22 109.470 3.000
HH1 H492 C49 C22 109.470 3.000
HH1 C49 C22 H22 108.340 3.000
HH1 C49 C22 C20 109.470 3.000
HH1 C49 C22 C23 109.470 3.000
HH1 H22 C22 C20 108.340 3.000
HH1 H22 C22 C23 109.470 3.000
HH1 C20 C22 C23 109.470 3.000
HH1 C22 C20 H202 109.470 3.000
HH1 C22 C20 H201 109.470 3.000
HH1 C22 C20 C19 111.000 3.000
HH1 H202 C20 H201 107.900 3.000
HH1 H202 C20 C19 109.470 3.000
HH1 H201 C20 C19 109.470 3.000
HH1 C22 C23 C28 120.000 3.000
HH1 C22 C23 C24 120.000 3.000
HH1 C28 C23 C24 120.000 3.000
HH1 C23 C28 C27 120.000 3.000
HH1 C23 C28 C19 120.000 3.000
HH1 C27 C28 C19 120.000 3.000
HH1 C28 C27 H27 120.000 3.000
HH1 C28 C27 C26 120.000 3.000
HH1 H27 C27 C26 120.000 3.000
HH1 C27 C26 H26 120.000 3.000
HH1 C27 C26 C25 120.000 3.000
HH1 H26 C26 C25 120.000 3.000
HH1 C26 C25 H25 120.000 3.000
HH1 C26 C25 C24 120.000 3.000
HH1 H25 C25 C24 120.000 3.000
HH1 C25 C24 H24 120.000 3.000
HH1 C25 C24 C23 120.000 3.000
HH1 H24 C24 C23 120.000 3.000
HH1 C28 C19 H19 109.470 3.000
HH1 C28 C19 C35 109.500 3.000
HH1 C28 C19 C20 109.470 3.000
HH1 H19 C19 C35 109.470 3.000
HH1 H19 C19 C20 108.340 3.000
HH1 C35 C19 C20 109.470 3.000
HH1 C19 C35 C17 126.000 3.000
HH1 C19 C35 C30 108.000 3.000
HH1 C17 C35 C30 108.000 3.000
HH1 C35 C17 O18 108.000 3.000
HH1 C35 C17 C09 126.000 3.000
HH1 O18 C17 C09 108.000 3.000
HH1 C35 C30 H30 126.000 3.000
HH1 C35 C30 N29 108.000 3.000
HH1 H30 C30 N29 126.000 3.000
HH1 C30 N29 H29 126.000 3.000
HH1 C30 N29 C09 108.000 3.000
HH1 H29 N29 C09 108.000 3.000
HH1 N29 C09 C10 109.500 3.000
HH1 N29 C09 C08 109.500 3.000
HH1 N29 C09 C17 109.500 3.000
HH1 C10 C09 C08 111.000 3.000
HH1 C10 C09 C17 109.470 3.000
HH1 C08 C09 C17 109.470 3.000
HH1 C09 C10 H101 109.470 3.000
HH1 C09 C10 H102 109.470 3.000
HH1 C09 C10 C11 109.470 3.000
HH1 H101 C10 H102 107.900 3.000
HH1 H101 C10 C11 109.470 3.000
HH1 H102 C10 C11 109.470 3.000
HH1 C10 C11 C16 120.000 3.000
HH1 C10 C11 C12 120.000 3.000
HH1 C16 C11 C12 120.000 3.000
HH1 C11 C16 H16 120.000 3.000
HH1 C11 C16 C15 120.000 3.000
HH1 H16 C16 C15 120.000 3.000
HH1 C16 C15 H15 120.000 3.000
HH1 C16 C15 C14 120.000 3.000
HH1 H15 C15 C14 120.000 3.000
HH1 C15 C14 H14 120.000 3.000
HH1 C15 C14 C13 120.000 3.000
HH1 H14 C14 C13 120.000 3.000
HH1 C14 C13 H13 120.000 3.000
HH1 C14 C13 C12 120.000 3.000
HH1 H13 C13 C12 120.000 3.000
HH1 C13 C12 H12 120.000 3.000
HH1 C13 C12 C11 120.000 3.000
HH1 H12 C12 C11 120.000 3.000
HH1 C09 C08 H081 109.470 3.000
HH1 C09 C08 H082 109.470 3.000
HH1 C09 C08 C06 111.000 3.000
HH1 H081 C08 H082 107.900 3.000
HH1 H081 C08 C06 109.470 3.000
HH1 H082 C08 C06 109.470 3.000
HH1 C08 C06 H06 108.340 3.000
HH1 C08 C06 O07 109.470 3.000
HH1 C08 C06 C05 111.000 3.000
HH1 H06 C06 O07 109.470 3.000
HH1 H06 C06 C05 108.340 3.000
HH1 O07 C06 C05 109.470 3.000
HH1 C06 O07 H07 109.470 3.000
HH1 C06 C05 H05 108.340 3.000
HH1 C06 C05 C36 111.000 3.000
HH1 C06 C05 NP4 110.000 3.000
HH1 H05 C05 C36 108.340 3.000
HH1 H05 C05 NP4 108.550 3.000
HH1 C36 C05 NP4 110.000 3.000
HH1 C05 C36 H361 109.470 3.000
HH1 C05 C36 H362 109.470 3.000
HH1 C05 C36 C37 109.470 3.000
HH1 H361 C36 H362 107.900 3.000
HH1 H361 C36 C37 109.470 3.000
HH1 H362 C36 C37 109.470 3.000
HH1 C36 C37 C42 120.000 3.000
HH1 C36 C37 C38 120.000 3.000
HH1 C42 C37 C38 120.000 3.000
HH1 C37 C42 H42 120.000 3.000
HH1 C37 C42 C41 120.000 3.000
HH1 H42 C42 C41 120.000 3.000
HH1 C42 C41 H41 120.000 3.000
HH1 C42 C41 C40 120.000 3.000
HH1 H41 C41 C40 120.000 3.000
HH1 C41 C40 H40 120.000 3.000
HH1 C41 C40 C39 120.000 3.000
HH1 H40 C40 C39 120.000 3.000
HH1 C40 C39 H39 120.000 3.000
HH1 C40 C39 C38 120.000 3.000
HH1 H39 C39 C38 120.000 3.000
HH1 C39 C38 H38 120.000 3.000
HH1 C39 C38 C37 120.000 3.000
HH1 H38 C38 C37 120.000 3.000
HH1 C05 NP4 HP4 118.500 3.000
HH1 C05 NP4 C02 121.500 3.000
HH1 HP4 NP4 C02 120.000 3.000
HH1 NP4 C02 O03 123.000 3.000
HH1 NP4 C02 O01 118.000 3.000
HH1 O03 C02 O01 119.000 3.000
HH1 C02 O01 C44 111.800 3.000
HH1 O01 C44 H44 109.470 3.000
HH1 O01 C44 C48 109.470 3.000
HH1 O01 C44 C45 109.470 3.000
HH1 H44 C44 C48 108.340 3.000
HH1 H44 C44 C45 108.340 3.000
HH1 C48 C44 C45 109.470 3.000
HH1 C44 C48 H481 109.470 3.000
HH1 C44 C48 H482 109.470 3.000
HH1 C44 C48 C47 111.000 3.000
HH1 H481 C48 H482 107.900 3.000
HH1 H481 C48 C47 109.470 3.000
HH1 H482 C48 C47 109.470 3.000
HH1 C48 C47 H471 109.470 3.000
HH1 C48 C47 H472 109.470 3.000
HH1 C48 C47 O46 109.470 3.000
HH1 H471 C47 H472 107.900 3.000
HH1 H471 C47 O46 109.470 3.000
HH1 H472 C47 O46 109.470 3.000
HH1 C47 O46 C45 111.800 3.000
HH1 O46 C45 H452 109.470 3.000
HH1 O46 C45 H451 109.470 3.000
HH1 O46 C45 C44 109.470 3.000
HH1 H452 C45 H451 107.900 3.000
HH1 H452 C45 C44 109.470 3.000
HH1 H451 C45 C44 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
HH1 CONST_1 O2 C1 N1 HN11 0.000 0.000 0
HH1 var_1 O2 C1 C49 C22 5.811 20.000 3
HH1 var_2 C1 C49 C22 C23 -178.260 20.000 3
HH1 var_3 C49 C22 C20 C19 150.000 20.000 3
HH1 var_4 C49 C22 C23 C28 -150.000 20.000 1
HH1 CONST_2 C22 C23 C24 C25 180.000 0.000 0
HH1 CONST_3 C22 C23 C28 C19 0.000 0.000 0
HH1 CONST_4 C23 C28 C27 C26 0.000 0.000 0
HH1 CONST_5 C28 C27 C26 C25 0.000 0.000 0
HH1 CONST_6 C27 C26 C25 C24 0.000 0.000 0
HH1 CONST_7 C26 C25 C24 C23 0.000 0.000 0
HH1 var_5 C23 C28 C19 C35 150.000 20.000 1
HH1 var_6 C28 C19 C20 C22 -30.000 20.000 3
HH1 var_7 C28 C19 C35 C30 124.261 20.000 1
HH1 CONST_8 C19 C35 C17 O18 0.000 0.000 0
HH1 CONST_9 C19 C35 C30 N29 180.000 0.000 0
HH1 CONST_10 C35 C30 N29 C09 0.000 0.000 0
HH1 CONST_11 C30 N29 C09 C08 -120.000 0.000 0
HH1 CONST_12 N29 C09 C17 C35 0.000 0.000 0
HH1 var_8 N29 C09 C10 C11 -54.334 20.000 1
HH1 var_9 C09 C10 C11 C16 90.007 20.000 2
HH1 CONST_13 C10 C11 C12 C13 180.000 0.000 0
HH1 CONST_14 C10 C11 C16 C15 180.000 0.000 0
HH1 CONST_15 C11 C16 C15 C14 0.000 0.000 0
HH1 CONST_16 C16 C15 C14 C13 0.000 0.000 0
HH1 CONST_17 C15 C14 C13 C12 0.000 0.000 0
HH1 CONST_18 C14 C13 C12 C11 0.000 0.000 0
HH1 var_10 N29 C09 C08 C06 59.264 20.000 1
HH1 var_11 C09 C08 C06 C05 175.016 20.000 3
HH1 var_12 C08 C06 O07 H07 -60.028 20.000 1
HH1 var_13 C08 C06 C05 NP4 60.029 20.000 3
HH1 var_14 C06 C05 C36 C37 175.024 20.000 3
HH1 var_15 C05 C36 C37 C42 90.006 20.000 2
HH1 CONST_19 C36 C37 C38 C39 180.000 0.000 0
HH1 CONST_20 C36 C37 C42 C41 180.000 0.000 0
HH1 CONST_21 C37 C42 C41 C40 0.000 0.000 0
HH1 CONST_22 C42 C41 C40 C39 0.000 0.000 0
HH1 CONST_23 C41 C40 C39 C38 0.000 0.000 0
HH1 CONST_24 C40 C39 C38 C37 0.000 0.000 0
HH1 var_16 C06 C05 NP4 C02 -155.057 20.000 3
HH1 CONST_25 C05 NP4 C02 O01 180.000 0.000 0
HH1 var_17 NP4 C02 O01 C44 -179.936 20.000 1
HH1 var_18 C02 O01 C44 C48 151.910 20.000 1
HH1 var_19 O01 C44 C45 O46 -150.000 20.000 3
HH1 var_20 O01 C44 C48 C47 120.000 20.000 3
HH1 var_21 C44 C48 C47 O46 30.000 20.000 3
HH1 var_22 C48 C47 O46 C45 -30.000 20.000 1
HH1 var_23 C47 O46 C45 C44 30.000 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
HH1 chir_01 C05 NP4 C06 C36 positiv
HH1 chir_02 C06 C05 O07 C08 negativ
HH1 chir_03 C09 C08 C10 C17 negativ
HH1 chir_04 C19 C20 C28 C35 positiv
HH1 chir_05 C22 C20 C49 C23 positiv
HH1 chir_06 C44 O01 C45 C48 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
HH1 plan-1 C02 0.020
HH1 plan-1 O01 0.020
HH1 plan-1 O03 0.020
HH1 plan-1 NP4 0.020
HH1 plan-1 HP4 0.020
HH1 plan-2 NP4 0.020
HH1 plan-2 C02 0.020
HH1 plan-2 C05 0.020
HH1 plan-2 HP4 0.020
HH1 plan-3 C11 0.020
HH1 plan-3 C10 0.020
HH1 plan-3 C12 0.020
HH1 plan-3 C16 0.020
HH1 plan-3 C13 0.020
HH1 plan-3 C14 0.020
HH1 plan-3 C15 0.020
HH1 plan-3 H12 0.020
HH1 plan-3 H13 0.020
HH1 plan-3 H14 0.020
HH1 plan-3 H15 0.020
HH1 plan-3 H16 0.020
HH1 plan-4 C17 0.020
HH1 plan-4 C09 0.020
HH1 plan-4 O18 0.020
HH1 plan-4 C35 0.020
HH1 plan-4 N29 0.020
HH1 plan-4 C30 0.020
HH1 plan-4 H29 0.020
HH1 plan-4 H30 0.020
HH1 plan-4 C19 0.020
HH1 plan-5 C23 0.020
HH1 plan-5 C22 0.020
HH1 plan-5 C24 0.020
HH1 plan-5 C28 0.020
HH1 plan-5 C25 0.020
HH1 plan-5 C26 0.020
HH1 plan-5 C27 0.020
HH1 plan-5 H24 0.020
HH1 plan-5 H25 0.020
HH1 plan-5 H26 0.020
HH1 plan-5 H27 0.020
HH1 plan-5 C19 0.020
HH1 plan-6 C37 0.020
HH1 plan-6 C36 0.020
HH1 plan-6 C38 0.020
HH1 plan-6 C42 0.020
HH1 plan-6 C39 0.020
HH1 plan-6 C40 0.020
HH1 plan-6 C41 0.020
HH1 plan-6 H38 0.020
HH1 plan-6 H39 0.020
HH1 plan-6 H40 0.020
HH1 plan-6 H41 0.020
HH1 plan-6 H42 0.020
HH1 plan-7 C1 0.020
HH1 plan-7 C49 0.020
HH1 plan-7 N1 0.020
HH1 plan-7 O2 0.020
HH1 plan-7 HN12 0.020
HH1 plan-7 HN11 0.020
HH1 plan-8 N1 0.020
HH1 plan-8 C1 0.020
HH1 plan-8 HN11 0.020
HH1 plan-8 HN12 0.020
# ------------------------------------------------------
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