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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
A76 A76 'N-{1-BENZYL-(2R,3R)-2,3-DIHYDROXY-4-' non-polymer 116 58 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A76
#
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
A76 O98 O O 0.000 0.000 0.000 0.000
A76 C97 C C 0.000 -0.180 1.036 0.610
A76 N99 N N 0.000 0.867 1.693 1.147
A76 C3 C CH2 0.000 0.666 3.002 1.774
A76 H2 H H 0.000 -0.165 3.516 1.287
A76 H3 H H 0.000 1.574 3.600 1.668
A76 C8 C CR6 0.000 0.355 2.816 3.237
A76 N10 N NRD6 0.000 0.297 1.598 3.740
A76 C14 C CR16 0.000 0.034 1.387 5.015
A76 H6 H H 0.000 0.005 0.374 5.394
A76 C15 C CR16 0.000 -0.205 2.445 5.872
A76 H7 H H 0.000 -0.427 2.265 6.917
A76 C13 C CR16 0.000 -0.158 3.738 5.377
A76 H5 H H 0.000 -0.340 4.586 6.025
A76 C12 C CR16 0.000 0.128 3.922 4.033
A76 H4 H H 0.000 0.172 4.919 3.613
A76 C2 C CH3 0.000 2.204 1.098 1.105
A76 H11 H H 0.000 2.880 1.777 0.651
A76 H10 H H 0.000 2.530 0.885 2.090
A76 H1 H H 0.000 2.176 0.201 0.542
A76 N81 N NH1 0.000 -1.427 1.529 0.746
A76 H88 H H 0.000 -1.570 2.427 1.186
A76 C82 C CH1 0.000 -2.576 0.762 0.257
A76 H89 H H 0.000 -2.269 0.154 -0.606
A76 C85 C CH1 0.000 -3.090 -0.153 1.368
A76 H90 H H 0.000 -2.253 -0.736 1.778
A76 C87 C CH3 0.000 -4.144 -1.105 0.800
A76 H96 H H 0.000 -3.736 -1.639 -0.019
A76 H95 H H 0.000 -4.445 -1.790 1.551
A76 H94 H H 0.000 -4.985 -0.549 0.473
A76 C86 C CH3 0.000 -3.714 0.695 2.478
A76 H93 H H 0.000 -2.985 1.354 2.873
A76 H92 H H 0.000 -4.521 1.257 2.084
A76 H91 H H 0.000 -4.071 0.062 3.250
A76 C83 C C 0.000 -3.671 1.709 -0.161
A76 O84 O O 0.000 -3.600 2.884 0.131
A76 N50 N NH1 0.000 -4.727 1.250 -0.860
A76 H72 H H 0.000 -4.839 0.258 -1.014
A76 C51 C CH1 0.000 -5.715 2.190 -1.397
A76 H73 H H 0.000 -5.772 3.073 -0.745
A76 C52 C CH2 0.000 -5.295 2.621 -2.804
A76 H74 H H 0.000 -6.031 3.321 -3.204
A76 H75 H H 0.000 -5.239 1.744 -3.451
A76 C53 C CR6 0.000 -3.945 3.289 -2.743
A76 C58 C CR16 0.000 -3.858 4.656 -2.555
A76 H80 H H 0.000 -4.760 5.247 -2.455
A76 C57 C CR16 0.000 -2.621 5.268 -2.496
A76 H79 H H 0.000 -2.553 6.338 -2.341
A76 C56 C CR16 0.000 -1.470 4.515 -2.633
A76 H78 H H 0.000 -0.501 4.995 -2.588
A76 C55 C CR16 0.000 -1.557 3.148 -2.827
A76 H77 H H 0.000 -0.655 2.558 -2.936
A76 C54 C CR16 0.000 -2.795 2.536 -2.882
A76 H76 H H 0.000 -2.864 1.466 -3.033
A76 C49 C CH1 0.000 -7.083 1.512 -1.458
A76 H71 H H 0.000 -7.799 2.177 -1.962
A76 O48 O OH1 0.000 -6.977 0.288 -2.186
A76 H70 H H 0.000 -6.276 -0.256 -1.800
A76 C46 C CH1 0.000 -7.572 1.221 -0.038
A76 H68 H H 0.000 -7.548 2.146 0.555
A76 O47 O OH1 0.000 -6.723 0.245 0.566
A76 H69 H H 0.000 -6.717 -0.555 0.024
A76 C38 C CH1 0.000 -9.005 0.687 -0.093
A76 H60 H H 0.000 -9.633 1.378 -0.673
A76 C39 C CH2 0.000 -9.558 0.567 1.330
A76 H61 H H 0.000 -9.553 1.550 1.806
A76 H62 H H 0.000 -8.934 -0.118 1.906
A76 C40 C CR6 0.000 -10.969 0.041 1.277
A76 C45 C CR16 0.000 -12.032 0.921 1.190
A76 H67 H H 0.000 -11.850 1.988 1.164
A76 C44 C CR16 0.000 -13.326 0.438 1.138
A76 H66 H H 0.000 -14.158 1.127 1.062
A76 C43 C CR16 0.000 -13.558 -0.924 1.181
A76 H65 H H 0.000 -14.572 -1.302 1.143
A76 C42 C CR16 0.000 -12.495 -1.804 1.272
A76 H64 H H 0.000 -12.677 -2.871 1.307
A76 C41 C CR16 0.000 -11.201 -1.321 1.320
A76 H63 H H 0.000 -10.368 -2.010 1.391
A76 N37 N NH1 0.000 -9.011 -0.632 -0.731
A76 H59 H H 0.000 -8.274 -1.292 -0.532
A76 C23 C C 0.000 -10.000 -0.963 -1.583
A76 O24 O O 0.000 -10.819 -0.132 -1.915
A76 C22 C CH1 0.000 -10.090 -2.366 -2.125
A76 H29 H H 0.000 -10.013 -3.084 -1.297
A76 C25 C CH1 0.000 -8.949 -2.605 -3.114
A76 H30 H H 0.000 -9.090 -3.576 -3.609
A76 C27 C CH3 0.000 -7.615 -2.603 -2.365
A76 H36 H H 0.000 -7.676 -3.254 -1.531
A76 H35 H H 0.000 -6.844 -2.931 -3.013
A76 H34 H H 0.000 -7.398 -1.621 -2.029
A76 C26 C CH3 0.000 -8.946 -1.494 -4.165
A76 H33 H H 0.000 -9.869 -1.494 -4.685
A76 H32 H H 0.000 -8.810 -0.557 -3.690
A76 H31 H H 0.000 -8.156 -1.658 -4.852
A76 N21 N NH1 0.000 -11.375 -2.545 -2.808
A76 H28 H H 0.000 -11.823 -1.758 -3.255
A76 C1 C C 0.000 -11.958 -3.759 -2.839
A76 O2 O O 0.000 -11.374 -4.726 -2.388
A76 N3 N N 0.000 -13.187 -3.904 -3.371
A76 C4 C CH3 0.000 -13.863 -5.203 -3.315
A76 H14 H H 0.000 -14.813 -5.090 -2.860
A76 H13 H H 0.000 -13.987 -5.582 -4.297
A76 H12 H H 0.000 -13.280 -5.882 -2.748
A76 C5 C CH2 0.000 -13.848 -2.762 -4.007
A76 H15 H H 0.000 -13.516 -1.838 -3.529
A76 H16 H H 0.000 -14.930 -2.859 -3.896
A76 C6 C CR6 0.000 -13.494 -2.726 -5.471
A76 N8 N NRD6 0.000 -12.692 -3.646 -5.969
A76 C10 C CR16 0.000 -12.358 -3.658 -7.244
A76 H19 H H 0.000 -11.703 -4.435 -7.619
A76 C11 C CR16 0.000 -12.834 -2.690 -8.109
A76 H20 H H 0.000 -12.554 -2.703 -9.155
A76 C9 C CR16 0.000 -13.676 -1.703 -7.620
A76 H18 H H 0.000 -14.065 -0.932 -8.273
A76 C7 C CR16 0.000 -14.008 -1.727 -6.275
A76 H17 H H 0.000 -14.662 -0.971 -5.858
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
A76 O98 n/a C97 START
A76 C97 O98 N81 .
A76 N99 C97 C2 .
A76 C3 N99 C8 .
A76 H2 C3 . .
A76 H3 C3 . .
A76 C8 C3 N10 .
A76 N10 C8 C14 .
A76 C14 N10 C15 .
A76 H6 C14 . .
A76 C15 C14 C13 .
A76 H7 C15 . .
A76 C13 C15 C12 .
A76 H5 C13 . .
A76 C12 C13 H4 .
A76 H4 C12 . .
A76 C2 N99 H1 .
A76 H11 C2 . .
A76 H10 C2 . .
A76 H1 C2 . .
A76 N81 C97 C82 .
A76 H88 N81 . .
A76 C82 N81 C83 .
A76 H89 C82 . .
A76 C85 C82 C86 .
A76 H90 C85 . .
A76 C87 C85 H94 .
A76 H96 C87 . .
A76 H95 C87 . .
A76 H94 C87 . .
A76 C86 C85 H91 .
A76 H93 C86 . .
A76 H92 C86 . .
A76 H91 C86 . .
A76 C83 C82 N50 .
A76 O84 C83 . .
A76 N50 C83 C51 .
A76 H72 N50 . .
A76 C51 N50 C49 .
A76 H73 C51 . .
A76 C52 C51 C53 .
A76 H74 C52 . .
A76 H75 C52 . .
A76 C53 C52 C58 .
A76 C58 C53 C57 .
A76 H80 C58 . .
A76 C57 C58 C56 .
A76 H79 C57 . .
A76 C56 C57 C55 .
A76 H78 C56 . .
A76 C55 C56 C54 .
A76 H77 C55 . .
A76 C54 C55 H76 .
A76 H76 C54 . .
A76 C49 C51 C46 .
A76 H71 C49 . .
A76 O48 C49 H70 .
A76 H70 O48 . .
A76 C46 C49 C38 .
A76 H68 C46 . .
A76 O47 C46 H69 .
A76 H69 O47 . .
A76 C38 C46 N37 .
A76 H60 C38 . .
A76 C39 C38 C40 .
A76 H61 C39 . .
A76 H62 C39 . .
A76 C40 C39 C45 .
A76 C45 C40 C44 .
A76 H67 C45 . .
A76 C44 C45 C43 .
A76 H66 C44 . .
A76 C43 C44 C42 .
A76 H65 C43 . .
A76 C42 C43 C41 .
A76 H64 C42 . .
A76 C41 C42 H63 .
A76 H63 C41 . .
A76 N37 C38 C23 .
A76 H59 N37 . .
A76 C23 N37 C22 .
A76 O24 C23 . .
A76 C22 C23 N21 .
A76 H29 C22 . .
A76 C25 C22 C26 .
A76 H30 C25 . .
A76 C27 C25 H34 .
A76 H36 C27 . .
A76 H35 C27 . .
A76 H34 C27 . .
A76 C26 C25 H31 .
A76 H33 C26 . .
A76 H32 C26 . .
A76 H31 C26 . .
A76 N21 C22 C1 .
A76 H28 N21 . .
A76 C1 N21 N3 .
A76 O2 C1 . .
A76 N3 C1 C5 .
A76 C4 N3 H12 .
A76 H14 C4 . .
A76 H13 C4 . .
A76 H12 C4 . .
A76 C5 N3 C6 .
A76 H15 C5 . .
A76 H16 C5 . .
A76 C6 C5 N8 .
A76 N8 C6 C10 .
A76 C10 N8 C11 .
A76 H19 C10 . .
A76 C11 C10 C9 .
A76 H20 C11 . .
A76 C9 C11 C7 .
A76 H18 C9 . .
A76 C7 C9 H17 .
A76 H17 C7 . END
A76 C6 C7 . ADD
A76 C40 C41 . ADD
A76 C53 C54 . ADD
A76 C8 C12 . 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
A76 O2 C1 double 1.220 0.020
A76 N3 C1 single 1.330 0.020
A76 C1 N21 single 1.330 0.020
A76 C4 N3 single 1.455 0.020
A76 C5 N3 single 1.455 0.020
A76 H12 C4 single 1.059 0.020
A76 H13 C4 single 1.059 0.020
A76 H14 C4 single 1.059 0.020
A76 C6 C5 single 1.511 0.020
A76 H15 C5 single 1.092 0.020
A76 H16 C5 single 1.092 0.020
A76 C6 C7 single 1.390 0.020
A76 N8 C6 double 1.350 0.020
A76 C7 C9 double 1.390 0.020
A76 H17 C7 single 1.083 0.020
A76 C10 N8 single 1.337 0.020
A76 C9 C11 single 1.390 0.020
A76 H18 C9 single 1.083 0.020
A76 C11 C10 double 1.390 0.020
A76 H19 C10 single 1.083 0.020
A76 H20 C11 single 1.083 0.020
A76 N21 C22 single 1.450 0.020
A76 H28 N21 single 1.010 0.020
A76 C22 C23 single 1.500 0.020
A76 C25 C22 single 1.524 0.020
A76 H29 C22 single 1.099 0.020
A76 O24 C23 double 1.220 0.020
A76 C23 N37 single 1.330 0.020
A76 C26 C25 single 1.524 0.020
A76 C27 C25 single 1.524 0.020
A76 H30 C25 single 1.099 0.020
A76 H31 C26 single 1.059 0.020
A76 H32 C26 single 1.059 0.020
A76 H33 C26 single 1.059 0.020
A76 H34 C27 single 1.059 0.020
A76 H35 C27 single 1.059 0.020
A76 H36 C27 single 1.059 0.020
A76 N37 C38 single 1.450 0.020
A76 H59 N37 single 1.010 0.020
A76 C39 C38 single 1.524 0.020
A76 C38 C46 single 1.524 0.020
A76 H60 C38 single 1.099 0.020
A76 C40 C39 single 1.511 0.020
A76 H61 C39 single 1.092 0.020
A76 H62 C39 single 1.092 0.020
A76 C40 C41 double 1.390 0.020
A76 C45 C40 single 1.390 0.020
A76 C41 C42 single 1.390 0.020
A76 H63 C41 single 1.083 0.020
A76 C42 C43 double 1.390 0.020
A76 H64 C42 single 1.083 0.020
A76 C43 C44 single 1.390 0.020
A76 H65 C43 single 1.083 0.020
A76 C44 C45 double 1.390 0.020
A76 H66 C44 single 1.083 0.020
A76 H67 C45 single 1.083 0.020
A76 O47 C46 single 1.432 0.020
A76 C46 C49 single 1.524 0.020
A76 H68 C46 single 1.099 0.020
A76 H69 O47 single 0.967 0.020
A76 O48 C49 single 1.432 0.020
A76 H70 O48 single 0.967 0.020
A76 C49 C51 single 1.524 0.020
A76 H71 C49 single 1.099 0.020
A76 C51 N50 single 1.450 0.020
A76 N50 C83 single 1.330 0.020
A76 H72 N50 single 1.010 0.020
A76 C52 C51 single 1.524 0.020
A76 H73 C51 single 1.099 0.020
A76 C53 C52 single 1.511 0.020
A76 H74 C52 single 1.092 0.020
A76 H75 C52 single 1.092 0.020
A76 C53 C54 double 1.390 0.020
A76 C58 C53 single 1.390 0.020
A76 C54 C55 single 1.390 0.020
A76 H76 C54 single 1.083 0.020
A76 C55 C56 double 1.390 0.020
A76 H77 C55 single 1.083 0.020
A76 C56 C57 single 1.390 0.020
A76 H78 C56 single 1.083 0.020
A76 C57 C58 double 1.390 0.020
A76 H79 C57 single 1.083 0.020
A76 H80 C58 single 1.083 0.020
A76 C82 N81 single 1.450 0.020
A76 N81 C97 single 1.330 0.020
A76 H88 N81 single 1.010 0.020
A76 C83 C82 single 1.500 0.020
A76 C85 C82 single 1.524 0.020
A76 H89 C82 single 1.099 0.020
A76 O84 C83 double 1.220 0.020
A76 C86 C85 single 1.524 0.020
A76 C87 C85 single 1.524 0.020
A76 H90 C85 single 1.099 0.020
A76 H91 C86 single 1.059 0.020
A76 H92 C86 single 1.059 0.020
A76 H93 C86 single 1.059 0.020
A76 H94 C87 single 1.059 0.020
A76 H95 C87 single 1.059 0.020
A76 H96 C87 single 1.059 0.020
A76 C97 O98 double 1.220 0.020
A76 N99 C97 single 1.330 0.020
A76 C2 N99 single 1.455 0.020
A76 C3 N99 single 1.455 0.020
A76 H1 C2 single 1.059 0.020
A76 H10 C2 single 1.059 0.020
A76 H11 C2 single 1.059 0.020
A76 C8 C3 single 1.511 0.020
A76 H2 C3 single 1.092 0.020
A76 H3 C3 single 1.092 0.020
A76 C8 C12 single 1.390 0.020
A76 N10 C8 double 1.350 0.020
A76 C12 C13 double 1.390 0.020
A76 H4 C12 single 1.083 0.020
A76 C14 N10 single 1.337 0.020
A76 C13 C15 single 1.390 0.020
A76 H5 C13 single 1.083 0.020
A76 C15 C14 double 1.390 0.020
A76 H6 C14 single 1.083 0.020
A76 H7 C15 single 1.083 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
A76 O98 C97 N99 123.000 3.000
A76 O98 C97 N81 123.000 3.000
A76 N99 C97 N81 120.000 3.000
A76 C97 N99 C3 127.000 3.000
A76 C97 N99 C2 127.000 3.000
A76 C3 N99 C2 120.000 3.000
A76 N99 C3 H2 109.470 3.000
A76 N99 C3 H3 109.470 3.000
A76 N99 C3 C8 109.470 3.000
A76 H2 C3 H3 107.900 3.000
A76 H2 C3 C8 109.470 3.000
A76 H3 C3 C8 109.470 3.000
A76 C3 C8 N10 120.000 3.000
A76 C3 C8 C12 120.000 3.000
A76 N10 C8 C12 120.000 3.000
A76 C8 N10 C14 120.000 3.000
A76 N10 C14 H6 120.000 3.000
A76 N10 C14 C15 120.000 3.000
A76 H6 C14 C15 120.000 3.000
A76 C14 C15 H7 120.000 3.000
A76 C14 C15 C13 120.000 3.000
A76 H7 C15 C13 120.000 3.000
A76 C15 C13 H5 120.000 3.000
A76 C15 C13 C12 120.000 3.000
A76 H5 C13 C12 120.000 3.000
A76 C13 C12 H4 120.000 3.000
A76 C13 C12 C8 120.000 3.000
A76 H4 C12 C8 120.000 3.000
A76 N99 C2 H11 109.470 3.000
A76 N99 C2 H10 109.470 3.000
A76 N99 C2 H1 109.470 3.000
A76 H11 C2 H10 109.470 3.000
A76 H11 C2 H1 109.470 3.000
A76 H10 C2 H1 109.470 3.000
A76 C97 N81 H88 120.000 3.000
A76 C97 N81 C82 121.500 3.000
A76 H88 N81 C82 118.500 3.000
A76 N81 C82 H89 108.550 3.000
A76 N81 C82 C85 110.000 3.000
A76 N81 C82 C83 111.600 3.000
A76 H89 C82 C85 108.340 3.000
A76 H89 C82 C83 108.810 3.000
A76 C85 C82 C83 109.470 3.000
A76 C82 C85 H90 108.340 3.000
A76 C82 C85 C87 111.000 3.000
A76 C82 C85 C86 111.000 3.000
A76 H90 C85 C87 108.340 3.000
A76 H90 C85 C86 108.340 3.000
A76 C87 C85 C86 111.000 3.000
A76 C85 C87 H96 109.470 3.000
A76 C85 C87 H95 109.470 3.000
A76 C85 C87 H94 109.470 3.000
A76 H96 C87 H95 109.470 3.000
A76 H96 C87 H94 109.470 3.000
A76 H95 C87 H94 109.470 3.000
A76 C85 C86 H93 109.470 3.000
A76 C85 C86 H92 109.470 3.000
A76 C85 C86 H91 109.470 3.000
A76 H93 C86 H92 109.470 3.000
A76 H93 C86 H91 109.470 3.000
A76 H92 C86 H91 109.470 3.000
A76 C82 C83 O84 120.500 3.000
A76 C82 C83 N50 116.500 3.000
A76 O84 C83 N50 123.000 3.000
A76 C83 N50 H72 120.000 3.000
A76 C83 N50 C51 121.500 3.000
A76 H72 N50 C51 118.500 3.000
A76 N50 C51 H73 108.550 3.000
A76 N50 C51 C52 110.000 3.000
A76 N50 C51 C49 110.000 3.000
A76 H73 C51 C52 108.340 3.000
A76 H73 C51 C49 108.340 3.000
A76 C52 C51 C49 111.000 3.000
A76 C51 C52 H74 109.470 3.000
A76 C51 C52 H75 109.470 3.000
A76 C51 C52 C53 109.470 3.000
A76 H74 C52 H75 107.900 3.000
A76 H74 C52 C53 109.470 3.000
A76 H75 C52 C53 109.470 3.000
A76 C52 C53 C58 120.000 3.000
A76 C52 C53 C54 120.000 3.000
A76 C58 C53 C54 120.000 3.000
A76 C53 C58 H80 120.000 3.000
A76 C53 C58 C57 120.000 3.000
A76 H80 C58 C57 120.000 3.000
A76 C58 C57 H79 120.000 3.000
A76 C58 C57 C56 120.000 3.000
A76 H79 C57 C56 120.000 3.000
A76 C57 C56 H78 120.000 3.000
A76 C57 C56 C55 120.000 3.000
A76 H78 C56 C55 120.000 3.000
A76 C56 C55 H77 120.000 3.000
A76 C56 C55 C54 120.000 3.000
A76 H77 C55 C54 120.000 3.000
A76 C55 C54 H76 120.000 3.000
A76 C55 C54 C53 120.000 3.000
A76 H76 C54 C53 120.000 3.000
A76 C51 C49 H71 108.340 3.000
A76 C51 C49 O48 109.470 3.000
A76 C51 C49 C46 111.000 3.000
A76 H71 C49 O48 109.470 3.000
A76 H71 C49 C46 108.340 3.000
A76 O48 C49 C46 109.470 3.000
A76 C49 O48 H70 109.470 3.000
A76 C49 C46 H68 108.340 3.000
A76 C49 C46 O47 109.470 3.000
A76 C49 C46 C38 111.000 3.000
A76 H68 C46 O47 109.470 3.000
A76 H68 C46 C38 108.340 3.000
A76 O47 C46 C38 109.470 3.000
A76 C46 O47 H69 109.470 3.000
A76 C46 C38 H60 108.340 3.000
A76 C46 C38 C39 111.000 3.000
A76 C46 C38 N37 110.000 3.000
A76 H60 C38 C39 108.340 3.000
A76 H60 C38 N37 108.550 3.000
A76 C39 C38 N37 110.000 3.000
A76 C38 C39 H61 109.470 3.000
A76 C38 C39 H62 109.470 3.000
A76 C38 C39 C40 109.470 3.000
A76 H61 C39 H62 107.900 3.000
A76 H61 C39 C40 109.470 3.000
A76 H62 C39 C40 109.470 3.000
A76 C39 C40 C45 120.000 3.000
A76 C39 C40 C41 120.000 3.000
A76 C45 C40 C41 120.000 3.000
A76 C40 C45 H67 120.000 3.000
A76 C40 C45 C44 120.000 3.000
A76 H67 C45 C44 120.000 3.000
A76 C45 C44 H66 120.000 3.000
A76 C45 C44 C43 120.000 3.000
A76 H66 C44 C43 120.000 3.000
A76 C44 C43 H65 120.000 3.000
A76 C44 C43 C42 120.000 3.000
A76 H65 C43 C42 120.000 3.000
A76 C43 C42 H64 120.000 3.000
A76 C43 C42 C41 120.000 3.000
A76 H64 C42 C41 120.000 3.000
A76 C42 C41 H63 120.000 3.000
A76 C42 C41 C40 120.000 3.000
A76 H63 C41 C40 120.000 3.000
A76 C38 N37 H59 118.500 3.000
A76 C38 N37 C23 121.500 3.000
A76 H59 N37 C23 120.000 3.000
A76 N37 C23 O24 123.000 3.000
A76 N37 C23 C22 116.500 3.000
A76 O24 C23 C22 120.500 3.000
A76 C23 C22 H29 108.810 3.000
A76 C23 C22 C25 109.470 3.000
A76 C23 C22 N21 111.600 3.000
A76 H29 C22 C25 108.340 3.000
A76 H29 C22 N21 108.550 3.000
A76 C25 C22 N21 110.000 3.000
A76 C22 C25 H30 108.340 3.000
A76 C22 C25 C27 111.000 3.000
A76 C22 C25 C26 111.000 3.000
A76 H30 C25 C27 108.340 3.000
A76 H30 C25 C26 108.340 3.000
A76 C27 C25 C26 111.000 3.000
A76 C25 C27 H36 109.470 3.000
A76 C25 C27 H35 109.470 3.000
A76 C25 C27 H34 109.470 3.000
A76 H36 C27 H35 109.470 3.000
A76 H36 C27 H34 109.470 3.000
A76 H35 C27 H34 109.470 3.000
A76 C25 C26 H33 109.470 3.000
A76 C25 C26 H32 109.470 3.000
A76 C25 C26 H31 109.470 3.000
A76 H33 C26 H32 109.470 3.000
A76 H33 C26 H31 109.470 3.000
A76 H32 C26 H31 109.470 3.000
A76 C22 N21 H28 118.500 3.000
A76 C22 N21 C1 121.500 3.000
A76 H28 N21 C1 120.000 3.000
A76 N21 C1 O2 123.000 3.000
A76 N21 C1 N3 120.000 3.000
A76 O2 C1 N3 123.000 3.000
A76 C1 N3 C4 127.000 3.000
A76 C1 N3 C5 127.000 3.000
A76 C4 N3 C5 120.000 3.000
A76 N3 C4 H14 109.470 3.000
A76 N3 C4 H13 109.470 3.000
A76 N3 C4 H12 109.470 3.000
A76 H14 C4 H13 109.470 3.000
A76 H14 C4 H12 109.470 3.000
A76 H13 C4 H12 109.470 3.000
A76 N3 C5 H15 109.470 3.000
A76 N3 C5 H16 109.470 3.000
A76 N3 C5 C6 109.470 3.000
A76 H15 C5 H16 107.900 3.000
A76 H15 C5 C6 109.470 3.000
A76 H16 C5 C6 109.470 3.000
A76 C5 C6 N8 120.000 3.000
A76 C5 C6 C7 120.000 3.000
A76 N8 C6 C7 120.000 3.000
A76 C6 N8 C10 120.000 3.000
A76 N8 C10 H19 120.000 3.000
A76 N8 C10 C11 120.000 3.000
A76 H19 C10 C11 120.000 3.000
A76 C10 C11 H20 120.000 3.000
A76 C10 C11 C9 120.000 3.000
A76 H20 C11 C9 120.000 3.000
A76 C11 C9 H18 120.000 3.000
A76 C11 C9 C7 120.000 3.000
A76 H18 C9 C7 120.000 3.000
A76 C9 C7 H17 120.000 3.000
A76 C9 C7 C6 120.000 3.000
A76 H17 C7 C6 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
A76 CONST_1 O98 C97 N99 C2 0.000 0.000 0
A76 var_1 C97 N99 C3 C8 89.973 20.000 1
A76 var_2 N99 C3 C8 N10 -0.296 20.000 2
A76 CONST_2 C3 C8 C12 C13 180.000 0.000 0
A76 CONST_3 C3 C8 N10 C14 180.000 0.000 0
A76 CONST_4 C8 N10 C14 C15 0.000 0.000 0
A76 CONST_5 N10 C14 C15 C13 0.000 0.000 0
A76 CONST_6 C14 C15 C13 C12 0.000 0.000 0
A76 CONST_7 C15 C13 C12 C8 0.000 0.000 0
A76 var_3 C97 N99 C2 H1 5.101 20.000 1
A76 CONST_8 O98 C97 N81 C82 0.000 0.000 0
A76 var_4 C97 N81 C82 C83 -150.033 20.000 3
A76 var_5 N81 C82 C85 C86 68.665 20.000 3
A76 var_6 C82 C85 C87 H94 -64.411 20.000 3
A76 var_7 C82 C85 C86 H91 179.996 20.000 3
A76 var_8 N81 C82 C83 N50 168.275 20.000 3
A76 CONST_9 C82 C83 N50 C51 180.000 0.000 0
A76 var_9 C83 N50 C51 C49 -149.989 20.000 3
A76 var_10 N50 C51 C52 C53 -59.963 20.000 3
A76 var_11 C51 C52 C53 C58 -90.291 20.000 2
A76 CONST_10 C52 C53 C54 C55 180.000 0.000 0
A76 CONST_11 C52 C53 C58 C57 180.000 0.000 0
A76 CONST_12 C53 C58 C57 C56 0.000 0.000 0
A76 CONST_13 C58 C57 C56 C55 0.000 0.000 0
A76 CONST_14 C57 C56 C55 C54 0.000 0.000 0
A76 CONST_15 C56 C55 C54 C53 0.000 0.000 0
A76 var_12 N50 C51 C49 C46 66.241 20.000 3
A76 var_13 C51 C49 O48 H70 53.671 20.000 1
A76 var_14 C51 C49 C46 C38 173.750 20.000 3
A76 var_15 C49 C46 O47 H69 -57.694 20.000 1
A76 var_16 C49 C46 C38 N37 67.306 20.000 3
A76 var_17 C46 C38 C39 C40 -179.991 20.000 3
A76 var_18 C38 C39 C40 C45 -90.272 20.000 2
A76 CONST_16 C39 C40 C41 C42 180.000 0.000 0
A76 CONST_17 C39 C40 C45 C44 180.000 0.000 0
A76 CONST_18 C40 C45 C44 C43 0.000 0.000 0
A76 CONST_19 C45 C44 C43 C42 0.000 0.000 0
A76 CONST_20 C44 C43 C42 C41 0.000 0.000 0
A76 CONST_21 C43 C42 C41 C40 0.000 0.000 0
A76 var_19 C46 C38 N37 C23 -140.390 20.000 3
A76 CONST_22 C38 N37 C23 C22 180.000 0.000 0
A76 var_20 N37 C23 C22 N21 169.055 20.000 3
A76 var_21 C23 C22 C25 C26 -52.549 20.000 3
A76 var_22 C22 C25 C27 H34 -69.692 20.000 3
A76 var_23 C22 C25 C26 H31 -179.991 20.000 3
A76 var_24 C23 C22 N21 C1 -149.955 20.000 3
A76 CONST_23 C22 N21 C1 N3 180.000 0.000 0
A76 CONST_24 N21 C1 N3 C5 0.000 0.000 0
A76 var_25 C1 N3 C4 H12 5.106 20.000 1
A76 var_26 C1 N3 C5 C6 89.989 20.000 1
A76 var_27 N3 C5 C6 N8 -0.301 20.000 2
A76 CONST_25 C5 C6 C7 C9 180.000 0.000 0
A76 CONST_26 C5 C6 N8 C10 180.000 0.000 0
A76 CONST_27 C6 N8 C10 C11 0.000 0.000 0
A76 CONST_28 N8 C10 C11 C9 0.000 0.000 0
A76 CONST_29 C10 C11 C9 C7 0.000 0.000 0
A76 CONST_30 C11 C9 C7 C6 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
A76 chir_01 C22 N21 C23 C25 positiv
A76 chir_02 C25 C22 C26 C27 negativ
A76 chir_03 C38 N37 C39 C46 negativ
A76 chir_04 C46 C38 O47 C49 negativ
A76 chir_05 C49 C46 O48 C51 positiv
A76 chir_06 C51 C49 N50 C52 negativ
A76 chir_07 C82 N81 C83 C85 positiv
A76 chir_08 C85 C82 C86 C87 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
A76 plan-1 C1 0.020
A76 plan-1 O2 0.020
A76 plan-1 N3 0.020
A76 plan-1 N21 0.020
A76 plan-1 H28 0.020
A76 plan-2 N3 0.020
A76 plan-2 C1 0.020
A76 plan-2 C4 0.020
A76 plan-2 C5 0.020
A76 plan-3 C6 0.020
A76 plan-3 C5 0.020
A76 plan-3 C7 0.020
A76 plan-3 N8 0.020
A76 plan-3 C9 0.020
A76 plan-3 C10 0.020
A76 plan-3 C11 0.020
A76 plan-3 H17 0.020
A76 plan-3 H18 0.020
A76 plan-3 H19 0.020
A76 plan-3 H20 0.020
A76 plan-4 N21 0.020
A76 plan-4 C1 0.020
A76 plan-4 C22 0.020
A76 plan-4 H28 0.020
A76 plan-5 C23 0.020
A76 plan-5 C22 0.020
A76 plan-5 O24 0.020
A76 plan-5 N37 0.020
A76 plan-5 H59 0.020
A76 plan-6 N37 0.020
A76 plan-6 C23 0.020
A76 plan-6 C38 0.020
A76 plan-6 H59 0.020
A76 plan-7 C40 0.020
A76 plan-7 C39 0.020
A76 plan-7 C41 0.020
A76 plan-7 C45 0.020
A76 plan-7 C42 0.020
A76 plan-7 C43 0.020
A76 plan-7 C44 0.020
A76 plan-7 H63 0.020
A76 plan-7 H64 0.020
A76 plan-7 H65 0.020
A76 plan-7 H66 0.020
A76 plan-7 H67 0.020
A76 plan-8 N50 0.020
A76 plan-8 C51 0.020
A76 plan-8 C83 0.020
A76 plan-8 H72 0.020
A76 plan-9 C53 0.020
A76 plan-9 C52 0.020
A76 plan-9 C54 0.020
A76 plan-9 C58 0.020
A76 plan-9 C55 0.020
A76 plan-9 C56 0.020
A76 plan-9 C57 0.020
A76 plan-9 H76 0.020
A76 plan-9 H77 0.020
A76 plan-9 H78 0.020
A76 plan-9 H79 0.020
A76 plan-9 H80 0.020
A76 plan-10 N81 0.020
A76 plan-10 C82 0.020
A76 plan-10 C97 0.020
A76 plan-10 H88 0.020
A76 plan-11 C83 0.020
A76 plan-11 N50 0.020
A76 plan-11 C82 0.020
A76 plan-11 O84 0.020
A76 plan-11 H72 0.020
A76 plan-12 C97 0.020
A76 plan-12 N81 0.020
A76 plan-12 O98 0.020
A76 plan-12 N99 0.020
A76 plan-12 H88 0.020
A76 plan-13 N99 0.020
A76 plan-13 C97 0.020
A76 plan-13 C2 0.020
A76 plan-13 C3 0.020
A76 plan-14 C8 0.020
A76 plan-14 C3 0.020
A76 plan-14 C12 0.020
A76 plan-14 N10 0.020
A76 plan-14 C13 0.020
A76 plan-14 C14 0.020
A76 plan-14 C15 0.020
A76 plan-14 H4 0.020
A76 plan-14 H5 0.020
A76 plan-14 H6 0.020
A76 plan-14 H7 0.020
# ------------------------------------------------------
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