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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
HU4 HU4 '"TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({' non-polymer 86 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HU4
#
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
HU4 O38 O O 0.000 0.000 0.000 0.000
HU4 C40 C C 0.000 -0.162 0.403 1.139
HU4 N39 N NH2 0.000 -0.023 -0.293 2.310
HU4 H392 H H 0.000 -0.187 0.159 3.206
HU4 H391 H H 0.000 0.247 -1.274 2.302
HU4 C37 C C 0.000 -0.608 1.822 1.344
HU4 O36 O O 0.000 0.280 2.658 1.451
HU4 C30 C CH1 0.000 -2.094 2.142 1.315
HU4 H30 H H 0.000 -2.266 2.897 0.534
HU4 C31 C CH2 0.000 -2.545 2.732 2.652
HU4 H311 H H 0.000 -1.977 3.646 2.839
HU4 H312 H H 0.000 -2.335 2.007 3.441
HU4 C32 C CH1 0.000 -4.018 3.049 2.638
HU4 H32 H H 0.000 -4.313 3.645 1.764
HU4 C34 C CH2 0.000 -4.942 1.834 2.867
HU4 H341 H H 0.000 -4.591 1.006 3.487
HU4 H342 H H 0.000 -5.520 1.439 2.029
HU4 C35 C CH2 0.000 -5.833 2.769 3.712
HU4 H351 H H 0.000 -6.225 2.411 4.666
HU4 H352 H H 0.000 -6.591 3.376 3.213
HU4 C33 C CH2 0.000 -4.571 3.621 3.960
HU4 H332 H H 0.000 -3.903 3.356 4.782
HU4 H331 H H 0.000 -4.641 4.709 3.887
HU4 N29 N NH1 0.000 -2.855 0.962 0.972
HU4 HN29 H H 0.000 -3.224 0.393 1.722
HU4 C27 C C 0.000 -3.103 0.574 -0.331
HU4 O28 O O 0.000 -2.729 1.151 -1.345
HU4 C20 C CH1 0.000 -3.911 -0.681 -0.450
HU4 H20 H H 0.000 -4.587 -0.806 0.407
HU4 C21 C CH1 0.000 -3.057 -1.917 -0.669
HU4 H21 H H 0.000 -2.041 -1.852 -0.255
HU4 C24 C CT 0.000 -3.734 -3.283 -0.488
HU4 C26 C CH3 0.000 -2.949 -4.431 0.099
HU4 H263 H H 0.000 -3.372 -5.345 -0.225
HU4 H262 H H 0.000 -1.944 -4.369 -0.225
HU4 H261 H H 0.000 -2.987 -4.376 1.154
HU4 C25 C CH3 0.000 -5.101 -3.209 0.158
HU4 H253 H H 0.000 -5.087 -2.482 0.927
HU4 H252 H H 0.000 -5.820 -2.941 -0.571
HU4 H251 H H 0.000 -5.347 -4.154 0.568
HU4 O23 O O2 0.000 -3.877 -3.451 -1.916
HU4 C22 C CH1 0.000 -3.118 -2.240 -2.162
HU4 H22 H H 0.000 -2.139 -2.403 -2.633
HU4 C19 C CH2 0.000 -3.965 -1.179 -2.827
HU4 H192 H H 0.000 -4.697 -1.598 -3.519
HU4 H191 H H 0.000 -3.366 -0.426 -3.344
HU4 N18 N N 0.000 -4.654 -0.564 -1.703
HU4 C16 C C 0.000 -5.874 0.074 -1.885
HU4 O17 O O 0.000 -6.447 0.166 -2.973
HU4 C9 C CH1 0.000 -6.506 0.666 -0.651
HU4 H9 H H 0.000 -5.873 0.463 0.224
HU4 N8 N NH1 0.000 -6.537 2.075 -0.907
HU4 HN8 H H 0.000 -7.110 2.404 -1.672
HU4 C1 C C 0.000 -5.831 3.016 -0.174
HU4 O3 O O2 0.000 -6.070 4.269 -0.663
HU4 C4 C CT 0.000 -5.397 5.340 0.009
HU4 C7 C CH3 0.000 -5.848 5.358 1.468
HU4 H73 H H 0.000 -5.361 6.148 1.979
HU4 H72 H H 0.000 -6.896 5.504 1.513
HU4 H71 H H 0.000 -5.600 4.436 1.926
HU4 C6 C CH3 0.000 -5.788 6.639 -0.691
HU4 H63 H H 0.000 -5.321 7.457 -0.205
HU4 H62 H H 0.000 -5.475 6.604 -1.702
HU4 H61 H H 0.000 -6.839 6.760 -0.651
HU4 C5 C CH3 0.000 -3.891 5.107 -0.093
HU4 H53 H H 0.000 -3.376 5.909 0.370
HU4 H52 H H 0.000 -3.639 4.200 0.394
HU4 H51 H H 0.000 -3.609 5.049 -1.112
HU4 O2 O O 0.000 -5.097 2.767 0.778
HU4 C10 C CH1 0.000 -7.900 0.085 -0.426
HU4 H10 H H 0.000 -8.517 0.323 -1.304
HU4 C12 C CH2 0.000 -7.835 -1.442 -0.286
HU4 H121 H H 0.000 -7.157 -1.683 0.536
HU4 H122 H H 0.000 -7.438 -1.855 -1.216
HU4 C14 C CH2 0.000 -9.211 -2.041 -0.007
HU4 H141 H H 0.000 -9.091 -3.114 0.162
HU4 H142 H H 0.000 -9.841 -1.881 -0.884
HU4 C15 C CH2 0.000 -9.866 -1.403 1.214
HU4 H151 H H 0.000 -9.280 -1.669 2.097
HU4 H152 H H 0.000 -10.875 -1.807 1.313
HU4 C13 C CH2 0.000 -9.934 0.115 1.086
HU4 H131 H H 0.000 -10.330 0.521 2.019
HU4 H132 H H 0.000 -10.613 0.360 0.266
HU4 C11 C CH2 0.000 -8.559 0.719 0.808
HU4 H112 H H 0.000 -7.928 0.554 1.684
HU4 H111 H H 0.000 -8.681 1.792 0.646
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
HU4 O38 n/a C40 START
HU4 C40 O38 C37 .
HU4 N39 C40 H391 .
HU4 H392 N39 . .
HU4 H391 N39 . .
HU4 C37 C40 C30 .
HU4 O36 C37 . .
HU4 C30 C37 N29 .
HU4 H30 C30 . .
HU4 C31 C30 C32 .
HU4 H311 C31 . .
HU4 H312 C31 . .
HU4 C32 C31 C34 .
HU4 H32 C32 . .
HU4 C34 C32 C35 .
HU4 H341 C34 . .
HU4 H342 C34 . .
HU4 C35 C34 C33 .
HU4 H351 C35 . .
HU4 H352 C35 . .
HU4 C33 C35 H331 .
HU4 H332 C33 . .
HU4 H331 C33 . .
HU4 N29 C30 C27 .
HU4 HN29 N29 . .
HU4 C27 N29 C20 .
HU4 O28 C27 . .
HU4 C20 C27 N18 .
HU4 H20 C20 . .
HU4 C21 C20 C24 .
HU4 H21 C21 . .
HU4 C24 C21 O23 .
HU4 C26 C24 H261 .
HU4 H263 C26 . .
HU4 H262 C26 . .
HU4 H261 C26 . .
HU4 C25 C24 H251 .
HU4 H253 C25 . .
HU4 H252 C25 . .
HU4 H251 C25 . .
HU4 O23 C24 C22 .
HU4 C22 O23 C19 .
HU4 H22 C22 . .
HU4 C19 C22 H191 .
HU4 H192 C19 . .
HU4 H191 C19 . .
HU4 N18 C20 C16 .
HU4 C16 N18 C9 .
HU4 O17 C16 . .
HU4 C9 C16 C10 .
HU4 H9 C9 . .
HU4 N8 C9 C1 .
HU4 HN8 N8 . .
HU4 C1 N8 O2 .
HU4 O3 C1 C4 .
HU4 C4 O3 C5 .
HU4 C7 C4 H71 .
HU4 H73 C7 . .
HU4 H72 C7 . .
HU4 H71 C7 . .
HU4 C6 C4 H61 .
HU4 H63 C6 . .
HU4 H62 C6 . .
HU4 H61 C6 . .
HU4 C5 C4 H51 .
HU4 H53 C5 . .
HU4 H52 C5 . .
HU4 H51 C5 . .
HU4 O2 C1 . .
HU4 C10 C9 C12 .
HU4 H10 C10 . .
HU4 C12 C10 C14 .
HU4 H121 C12 . .
HU4 H122 C12 . .
HU4 C14 C12 C15 .
HU4 H141 C14 . .
HU4 H142 C14 . .
HU4 C15 C14 C13 .
HU4 H151 C15 . .
HU4 H152 C15 . .
HU4 C13 C15 C11 .
HU4 H131 C13 . .
HU4 H132 C13 . .
HU4 C11 C13 H111 .
HU4 H112 C11 . .
HU4 H111 C11 . END
HU4 C10 C11 . ADD
HU4 N18 C19 . ADD
HU4 C21 C22 . ADD
HU4 C32 C33 . 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
HU4 C1 N8 single 1.330 0.020
HU4 O3 C1 single 1.454 0.020
HU4 O2 C1 double 1.220 0.020
HU4 C4 O3 single 1.426 0.020
HU4 C7 C4 single 1.524 0.020
HU4 C6 C4 single 1.524 0.020
HU4 C5 C4 single 1.524 0.020
HU4 H51 C5 single 1.059 0.020
HU4 H52 C5 single 1.059 0.020
HU4 H53 C5 single 1.059 0.020
HU4 H61 C6 single 1.059 0.020
HU4 H62 C6 single 1.059 0.020
HU4 H63 C6 single 1.059 0.020
HU4 H71 C7 single 1.059 0.020
HU4 H72 C7 single 1.059 0.020
HU4 H73 C7 single 1.059 0.020
HU4 N8 C9 single 1.450 0.020
HU4 HN8 N8 single 1.010 0.020
HU4 C10 C9 single 1.524 0.020
HU4 C9 C16 single 1.500 0.020
HU4 H9 C9 single 1.099 0.020
HU4 C12 C10 single 1.524 0.020
HU4 C10 C11 single 1.524 0.020
HU4 H10 C10 single 1.099 0.020
HU4 C11 C13 single 1.524 0.020
HU4 H111 C11 single 1.092 0.020
HU4 H112 C11 single 1.092 0.020
HU4 C14 C12 single 1.524 0.020
HU4 H121 C12 single 1.092 0.020
HU4 H122 C12 single 1.092 0.020
HU4 C13 C15 single 1.524 0.020
HU4 H131 C13 single 1.092 0.020
HU4 H132 C13 single 1.092 0.020
HU4 C15 C14 single 1.524 0.020
HU4 H141 C14 single 1.092 0.020
HU4 H142 C14 single 1.092 0.020
HU4 H151 C15 single 1.092 0.020
HU4 H152 C15 single 1.092 0.020
HU4 O17 C16 double 1.220 0.020
HU4 C16 N18 single 1.330 0.020
HU4 N18 C19 single 1.455 0.020
HU4 N18 C20 single 1.455 0.020
HU4 C19 C22 single 1.524 0.020
HU4 H191 C19 single 1.092 0.020
HU4 H192 C19 single 1.092 0.020
HU4 C20 C27 single 1.500 0.020
HU4 C21 C20 single 1.524 0.020
HU4 H20 C20 single 1.099 0.020
HU4 C21 C22 single 1.524 0.020
HU4 C24 C21 single 1.524 0.020
HU4 H21 C21 single 1.099 0.020
HU4 C22 O23 single 1.426 0.020
HU4 H22 C22 single 1.099 0.020
HU4 O23 C24 single 1.426 0.020
HU4 C26 C24 single 1.524 0.020
HU4 C25 C24 single 1.524 0.020
HU4 H251 C25 single 1.059 0.020
HU4 H252 C25 single 1.059 0.020
HU4 H253 C25 single 1.059 0.020
HU4 H261 C26 single 1.059 0.020
HU4 H262 C26 single 1.059 0.020
HU4 H263 C26 single 1.059 0.020
HU4 O28 C27 double 1.220 0.020
HU4 C27 N29 single 1.330 0.020
HU4 N29 C30 single 1.450 0.020
HU4 HN29 N29 single 1.010 0.020
HU4 C31 C30 single 1.524 0.020
HU4 C30 C37 single 1.500 0.020
HU4 H30 C30 single 1.099 0.020
HU4 C32 C31 single 1.524 0.020
HU4 H311 C31 single 1.092 0.020
HU4 H312 C31 single 1.092 0.020
HU4 C32 C33 single 1.524 0.020
HU4 C34 C32 single 1.524 0.020
HU4 H32 C32 single 1.099 0.020
HU4 C33 C35 single 1.524 0.020
HU4 H331 C33 single 1.092 0.020
HU4 H332 C33 single 1.092 0.020
HU4 C35 C34 single 1.524 0.020
HU4 H341 C34 single 1.092 0.020
HU4 H342 C34 single 1.092 0.020
HU4 H351 C35 single 1.092 0.020
HU4 H352 C35 single 1.092 0.020
HU4 O36 C37 double 1.220 0.020
HU4 C37 C40 single 1.460 0.020
HU4 C40 O38 double 1.220 0.020
HU4 N39 C40 single 1.332 0.020
HU4 H391 N39 single 1.010 0.020
HU4 H392 N39 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
HU4 O38 C40 N39 123.000 3.000
HU4 O38 C40 C37 120.500 3.000
HU4 N39 C40 C37 120.000 3.000
HU4 C40 N39 H392 120.000 3.000
HU4 C40 N39 H391 120.000 3.000
HU4 H392 N39 H391 120.000 3.000
HU4 C40 C37 O36 120.500 3.000
HU4 C40 C37 C30 120.000 3.000
HU4 O36 C37 C30 120.500 3.000
HU4 C37 C30 H30 108.810 3.000
HU4 C37 C30 C31 109.470 3.000
HU4 C37 C30 N29 111.600 3.000
HU4 H30 C30 C31 108.340 3.000
HU4 H30 C30 N29 108.550 3.000
HU4 C31 C30 N29 110.000 3.000
HU4 C30 C31 H311 109.470 3.000
HU4 C30 C31 H312 109.470 3.000
HU4 C30 C31 C32 111.000 3.000
HU4 H311 C31 H312 107.900 3.000
HU4 H311 C31 C32 109.470 3.000
HU4 H312 C31 C32 109.470 3.000
HU4 C31 C32 H32 108.340 3.000
HU4 C31 C32 C34 109.470 3.000
HU4 C31 C32 C33 109.470 3.000
HU4 H32 C32 C34 108.340 3.000
HU4 H32 C32 C33 108.340 3.000
HU4 C34 C32 C33 109.470 3.000
HU4 C32 C34 H341 109.470 3.000
HU4 C32 C34 H342 109.470 3.000
HU4 C32 C34 C35 111.000 3.000
HU4 H341 C34 H342 107.900 3.000
HU4 H341 C34 C35 109.470 3.000
HU4 H342 C34 C35 109.470 3.000
HU4 C34 C35 H351 109.470 3.000
HU4 C34 C35 H352 109.470 3.000
HU4 C34 C35 C33 111.000 3.000
HU4 H351 C35 H352 107.900 3.000
HU4 H351 C35 C33 109.470 3.000
HU4 H352 C35 C33 109.470 3.000
HU4 C35 C33 H332 109.470 3.000
HU4 C35 C33 H331 109.470 3.000
HU4 C35 C33 C32 111.000 3.000
HU4 H332 C33 H331 107.900 3.000
HU4 H332 C33 C32 109.470 3.000
HU4 H331 C33 C32 109.470 3.000
HU4 C30 N29 HN29 118.500 3.000
HU4 C30 N29 C27 121.500 3.000
HU4 HN29 N29 C27 120.000 3.000
HU4 N29 C27 O28 123.000 3.000
HU4 N29 C27 C20 116.500 3.000
HU4 O28 C27 C20 120.500 3.000
HU4 C27 C20 H20 108.810 3.000
HU4 C27 C20 C21 109.470 3.000
HU4 C27 C20 N18 111.600 3.000
HU4 H20 C20 C21 108.340 3.000
HU4 H20 C20 N18 109.470 3.000
HU4 C21 C20 N18 105.000 3.000
HU4 C20 C21 H21 108.340 3.000
HU4 C20 C21 C24 111.000 3.000
HU4 C20 C21 C22 111.000 3.000
HU4 H21 C21 C24 108.340 3.000
HU4 H21 C21 C22 108.340 3.000
HU4 C24 C21 C22 111.000 3.000
HU4 C21 C24 C26 111.000 3.000
HU4 C21 C24 C25 111.000 3.000
HU4 C21 C24 O23 109.470 3.000
HU4 C26 C24 C25 111.000 3.000
HU4 C26 C24 O23 109.470 3.000
HU4 C25 C24 O23 109.470 3.000
HU4 C24 C26 H263 109.470 3.000
HU4 C24 C26 H262 109.470 3.000
HU4 C24 C26 H261 109.470 3.000
HU4 H263 C26 H262 109.470 3.000
HU4 H263 C26 H261 109.470 3.000
HU4 H262 C26 H261 109.470 3.000
HU4 C24 C25 H253 109.470 3.000
HU4 C24 C25 H252 109.470 3.000
HU4 C24 C25 H251 109.470 3.000
HU4 H253 C25 H252 109.470 3.000
HU4 H253 C25 H251 109.470 3.000
HU4 H252 C25 H251 109.470 3.000
HU4 C24 O23 C22 111.800 3.000
HU4 O23 C22 H22 109.470 3.000
HU4 O23 C22 C19 109.470 3.000
HU4 O23 C22 C21 109.470 3.000
HU4 H22 C22 C19 108.340 3.000
HU4 H22 C22 C21 108.340 3.000
HU4 C19 C22 C21 111.000 3.000
HU4 C22 C19 H192 109.470 3.000
HU4 C22 C19 H191 109.470 3.000
HU4 C22 C19 N18 105.000 3.000
HU4 H192 C19 H191 107.900 3.000
HU4 H192 C19 N18 109.470 3.000
HU4 H191 C19 N18 109.470 3.000
HU4 C20 N18 C16 121.000 3.000
HU4 C20 N18 C19 112.000 3.000
HU4 C16 N18 C19 127.000 3.000
HU4 N18 C16 O17 123.000 3.000
HU4 N18 C16 C9 116.500 3.000
HU4 O17 C16 C9 120.500 3.000
HU4 C16 C9 H9 108.810 3.000
HU4 C16 C9 N8 111.600 3.000
HU4 C16 C9 C10 109.470 3.000
HU4 H9 C9 N8 108.550 3.000
HU4 H9 C9 C10 108.340 3.000
HU4 N8 C9 C10 110.000 3.000
HU4 C9 N8 HN8 118.500 3.000
HU4 C9 N8 C1 121.500 3.000
HU4 HN8 N8 C1 120.000 3.000
HU4 N8 C1 O3 118.000 3.000
HU4 N8 C1 O2 123.000 3.000
HU4 O3 C1 O2 119.000 3.000
HU4 C1 O3 C4 120.000 3.000
HU4 O3 C4 C7 109.470 3.000
HU4 O3 C4 C6 109.470 3.000
HU4 O3 C4 C5 109.470 3.000
HU4 C7 C4 C6 111.000 3.000
HU4 C7 C4 C5 111.000 3.000
HU4 C6 C4 C5 111.000 3.000
HU4 C4 C7 H73 109.470 3.000
HU4 C4 C7 H72 109.470 3.000
HU4 C4 C7 H71 109.470 3.000
HU4 H73 C7 H72 109.470 3.000
HU4 H73 C7 H71 109.470 3.000
HU4 H72 C7 H71 109.470 3.000
HU4 C4 C6 H63 109.470 3.000
HU4 C4 C6 H62 109.470 3.000
HU4 C4 C6 H61 109.470 3.000
HU4 H63 C6 H62 109.470 3.000
HU4 H63 C6 H61 109.470 3.000
HU4 H62 C6 H61 109.470 3.000
HU4 C4 C5 H53 109.470 3.000
HU4 C4 C5 H52 109.470 3.000
HU4 C4 C5 H51 109.470 3.000
HU4 H53 C5 H52 109.470 3.000
HU4 H53 C5 H51 109.470 3.000
HU4 H52 C5 H51 109.470 3.000
HU4 C9 C10 H10 108.340 3.000
HU4 C9 C10 C12 111.000 3.000
HU4 C9 C10 C11 111.000 3.000
HU4 H10 C10 C12 108.340 3.000
HU4 H10 C10 C11 108.340 3.000
HU4 C12 C10 C11 109.470 3.000
HU4 C10 C12 H121 109.470 3.000
HU4 C10 C12 H122 109.470 3.000
HU4 C10 C12 C14 111.000 3.000
HU4 H121 C12 H122 107.900 3.000
HU4 H121 C12 C14 109.470 3.000
HU4 H122 C12 C14 109.470 3.000
HU4 C12 C14 H141 109.470 3.000
HU4 C12 C14 H142 109.470 3.000
HU4 C12 C14 C15 111.000 3.000
HU4 H141 C14 H142 107.900 3.000
HU4 H141 C14 C15 109.470 3.000
HU4 H142 C14 C15 109.470 3.000
HU4 C14 C15 H151 109.470 3.000
HU4 C14 C15 H152 109.470 3.000
HU4 C14 C15 C13 111.000 3.000
HU4 H151 C15 H152 107.900 3.000
HU4 H151 C15 C13 109.470 3.000
HU4 H152 C15 C13 109.470 3.000
HU4 C15 C13 H131 109.470 3.000
HU4 C15 C13 H132 109.470 3.000
HU4 C15 C13 C11 111.000 3.000
HU4 H131 C13 H132 107.900 3.000
HU4 H131 C13 C11 109.470 3.000
HU4 H132 C13 C11 109.470 3.000
HU4 C13 C11 H112 109.470 3.000
HU4 C13 C11 H111 109.470 3.000
HU4 C13 C11 C10 111.000 3.000
HU4 H112 C11 H111 107.900 3.000
HU4 H112 C11 C10 109.470 3.000
HU4 H111 C11 C10 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
HU4 CONST_1 O38 C40 N39 H391 0.000 0.000 0
HU4 var_1 O38 C40 C37 C30 86.134 20.000 1
HU4 var_2 C40 C37 C30 N29 -4.641 20.000 3
HU4 var_3 C37 C30 C31 C32 -179.793 20.000 3
HU4 var_4 C30 C31 C32 C34 79.887 20.000 3
HU4 var_5 C31 C32 C33 C35 -141.139 20.000 3
HU4 var_6 C31 C32 C34 C35 141.263 20.000 3
HU4 var_7 C32 C34 C35 C33 -25.112 20.000 3
HU4 var_8 C34 C35 C33 C32 25.125 20.000 3
HU4 var_9 C37 C30 N29 C27 -85.936 20.000 3
HU4 CONST_2 C30 N29 C27 C20 180.000 0.000 0
HU4 var_10 N29 C27 C20 N18 150.632 20.000 3
HU4 var_11 C27 C20 C21 C24 180.000 20.000 3
HU4 var_12 C20 C21 C22 O23 -120.000 20.000 3
HU4 var_13 C20 C21 C24 O23 100.864 20.000 1
HU4 var_14 C21 C24 C26 H261 84.694 20.000 1
HU4 var_15 C21 C24 C25 H251 -159.406 20.000 1
HU4 var_16 C21 C24 O23 C22 5.718 20.000 1
HU4 var_17 C24 O23 C22 C19 -115.598 20.000 1
HU4 var_18 O23 C22 C19 N18 90.000 20.000 3
HU4 var_19 C27 C20 N18 C16 -90.000 20.000 3
HU4 var_20 C20 N18 C19 C22 30.000 20.000 1
HU4 CONST_3 C20 N18 C16 C9 0.000 0.000 0
HU4 var_21 N18 C16 C9 C10 -122.583 20.000 3
HU4 var_22 C16 C9 N8 C1 -115.639 20.000 3
HU4 CONST_4 C9 N8 C1 O2 0.000 0.000 0
HU4 var_23 N8 C1 O3 C4 -179.974 20.000 1
HU4 var_24 C1 O3 C4 C5 59.985 20.000 1
HU4 var_25 O3 C4 C7 H71 60.140 20.000 1
HU4 var_26 O3 C4 C6 H61 58.910 20.000 1
HU4 var_27 O3 C4 C5 H51 57.989 20.000 1
HU4 var_28 C16 C9 C10 C12 58.331 20.000 3
HU4 var_29 C9 C10 C11 C13 180.000 20.000 3
HU4 var_30 C9 C10 C12 C14 180.000 20.000 3
HU4 var_31 C10 C12 C14 C15 -60.000 20.000 3
HU4 var_32 C12 C14 C15 C13 60.000 20.000 3
HU4 var_33 C14 C15 C13 C11 -60.000 20.000 3
HU4 var_34 C15 C13 C11 C10 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
HU4 chir_01 C4 O3 C5 C6 negativ
HU4 chir_02 C9 N8 C10 C16 negativ
HU4 chir_03 C10 C9 C11 C12 positiv
HU4 chir_04 C20 N18 C21 C27 negativ
HU4 chir_05 C21 C20 C22 C24 positiv
HU4 chir_06 C22 C19 C21 O23 negativ
HU4 chir_07 C24 C21 O23 C25 positiv
HU4 chir_08 C30 N29 C31 C37 negativ
HU4 chir_09 C32 C31 C33 C34 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
HU4 plan-1 C1 0.020
HU4 plan-1 O2 0.020
HU4 plan-1 O3 0.020
HU4 plan-1 N8 0.020
HU4 plan-1 HN8 0.020
HU4 plan-2 N8 0.020
HU4 plan-2 C1 0.020
HU4 plan-2 C9 0.020
HU4 plan-2 HN8 0.020
HU4 plan-3 C16 0.020
HU4 plan-3 C9 0.020
HU4 plan-3 O17 0.020
HU4 plan-3 N18 0.020
HU4 plan-4 N18 0.020
HU4 plan-4 C16 0.020
HU4 plan-4 C19 0.020
HU4 plan-4 C20 0.020
HU4 plan-5 C27 0.020
HU4 plan-5 C20 0.020
HU4 plan-5 O28 0.020
HU4 plan-5 N29 0.020
HU4 plan-5 HN29 0.020
HU4 plan-6 N29 0.020
HU4 plan-6 C27 0.020
HU4 plan-6 C30 0.020
HU4 plan-6 HN29 0.020
HU4 plan-7 C37 0.020
HU4 plan-7 C30 0.020
HU4 plan-7 O36 0.020
HU4 plan-7 C40 0.020
HU4 plan-8 N39 0.020
HU4 plan-8 C40 0.020
HU4 plan-8 H391 0.020
HU4 plan-8 H392 0.020
HU4 plan-9 C40 0.020
HU4 plan-9 C37 0.020
HU4 plan-9 O38 0.020
HU4 plan-9 N39 0.020
HU4 plan-9 H392 0.020
HU4 plan-9 H391 0.020
# ------------------------------------------------------
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