2XB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OT1 | CT5 | doub | 1.21Å | 1.26Å | |
| CT5 | CT1 | sing | 1.51Å | 1.49Å | |
| CT5 | OXT | sing | 1.34Å | 1.26Å | |
| NAA | CAW | sing | 1.39Å | 1.43Å | |
| CT1 | CT2 | sing | 1.53Å | 1.49Å | |
| CT1 | NT1 | sing | 1.47Å | 1.43Å | |
| CT2 | CT3 | sing | 1.53Å | 1.49Å | |
| CAW | NAS | sing | 1.33Å | 1.45Å | Aromatic |
| CAW | NAP | doub | 1.32Å | 1.40Å | Aromatic |
| OAD | CAV | doub | 1.22Å | 1.22Å | |
| NAS | CBA | doub | 1.33Å | 1.39Å | Aromatic |
| OE2 | CT4 | doub | 1.21Å | 1.26Å | |
| NT1 | CAV | sing | 1.35Å | 1.44Å | |
| CAV | CAY | sing | 1.48Å | 1.50Å | |
| CT3 | CT4 | sing | 1.51Å | 1.49Å | |
| NAP | CBB | sing | 1.33Å | 1.38Å | Aromatic |
| CT4 | OE1 | sing | 1.34Å | 1.26Å | |
| CAJ | CAY | doub | 1.40Å | 1.39Å | Aromatic |
| CAJ | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CBA | OAE | sing | 1.35Å | 1.37Å | |
| CBA | CBC | sing | 1.40Å | 1.43Å | Aromatic |
| CAY | CAK | sing | 1.40Å | 1.39Å | Aromatic |
| CBB | CBC | doub | 1.41Å | 1.39Å | Aromatic |
| CBB | NAR | sing | 1.37Å | 1.41Å | Aromatic |
| CAH | CAX | doub | 1.38Å | 1.39Å | Aromatic |
| CBC | CAZ | sing | 1.46Å | 1.42Å | Aromatic |
| CAK | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| NAR | CAL | sing | 1.37Å | 1.39Å | Aromatic |
| CAX | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAX | CAO | sing | 1.51Å | 1.50Å | |
| CAZ | CAL | doub | 1.34Å | 1.38Å | Aromatic |
| CAZ | CAO | sing | 1.51Å | 1.50Å | |
| OE1 | H1 | sing | 0.97Å | 0.95Å | |
| CT3 | H2 | sing | 1.09Å | 1.10Å | |
| CT2 | H3 | sing | 1.09Å | 1.10Å | |
| CT1 | H4 | sing | 1.09Å | 1.10Å | |
| OXT | H5 | sing | 0.97Å | 0.95Å | |
| NT1 | H6 | sing | 0.97Å | 1.00Å | |
| CAJ | H7 | sing | 1.08Å | 1.08Å | |
| CAH | H8 | sing | 1.08Å | 1.08Å | |
| CAK | H9 | sing | 1.08Å | 1.08Å | |
| CAI | H10 | sing | 1.08Å | 1.08Å | |
| CAO | H11 | sing | 1.09Å | 1.10Å | |
| CAO | H12 | sing | 1.09Å | 1.10Å | |
| NAA | H14 | sing | 0.97Å | 1.00Å | |
| NAA | H15 | sing | 0.97Å | 1.00Å | |
| NAR | H16 | sing | 0.97Å | 1.00Å | |
| CAL | H17 | sing | 1.08Å | 1.08Å | |
| CT3 | H18 | sing | 1.09Å | 1.10Å | |
| CT2 | H19 | sing | 1.09Å | 1.10Å | |
| OAE | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OT1 | CT5 | CT1 | 120.1° | 120.0° |
| OT1 | CT5 | OXT | 119.6° | 120.0° |
| CT1 | CT5 | OXT | 120.3° | 120.0° |
| CT5 | CT1 | CT2 | 117.9° | 109.5° |
| CT5 | CT1 | NT1 | 119.0° | 109.5° |
| CT5 | CT1 | H4 | 96.1° | 109.5° |
| CT5 | OXT | H5 | 109.5° | 117.0° |
| NAA | CAW | NAS | 120.7° | 118.8° |
| NAA | CAW | NAP | 120.8° | 118.7° |
| CAW | NAA | H14 | 109.5° | 120.0° |
| CAW | NAA | H15 | 109.5° | 120.0° |
| CT2 | CT1 | NT1 | 119.6° | 109.5° |
| CT1 | CT2 | CT3 | 119.9° | 109.5° |
| CT1 | CT2 | H3 | 106.8° | 109.5° |
| CT2 | CT1 | H4 | 96.1° | 109.5° |
| CT1 | CT2 | H19 | 106.8° | 109.5° |
| CT1 | NT1 | CAV | 122.9° | 120.0° |
| NT1 | CT1 | H4 | 96.3° | 109.5° |
| CT1 | NT1 | H6 | 118.6° | 120.0° |
| CT2 | CT3 | CT4 | 119.0° | 109.5° |
| CT2 | CT3 | H2 | 107.0° | 109.4° |
| CT3 | CT2 | H3 | 106.8° | 109.4° |
| CT2 | CT3 | H18 | 107.0° | 109.5° |
| CT3 | CT2 | H19 | 106.8° | 109.5° |
| NAS | CAW | NAP | 118.5° | 122.5° |
| CAW | NAS | CBA | 119.7° | 121.0° |
| CAW | NAP | CBB | 120.9° | 120.6° |
| OAD | CAV | NT1 | 120.6° | 120.0° |
| OAD | CAV | CAY | 119.5° | 120.0° |
| NAS | CBA | OAE | 119.8° | 120.8° |
| NAS | CBA | CBC | 119.8° | 118.5° |
| OE2 | CT4 | CT3 | 119.7° | 120.0° |
| OE2 | CT4 | OE1 | 120.2° | 120.0° |
| NT1 | CAV | CAY | 119.9° | 120.0° |
| CAV | NT1 | H6 | 118.5° | 120.0° |
| CAV | CAY | CAJ | 120.0° | 120.1° |
| CAV | CAY | CAK | 119.9° | 120.1° |
| CT3 | CT4 | OE1 | 120.1° | 120.0° |
| CT4 | CT3 | H2 | 107.0° | 109.5° |
| CT4 | CT3 | H18 | 107.0° | 109.5° |
| NAP | CBB | CBC | 121.6° | 118.6° |
| NAP | CBB | NAR | 129.5° | 134.2° |
| CT4 | OE1 | H1 | 109.5° | 117.0° |
| CAY | CAJ | CAH | 119.7° | 119.8° |
| CAJ | CAY | CAK | 120.1° | 119.7° |
| CAY | CAJ | H7 | 120.1° | 120.1° |
| CAJ | CAH | CAX | 120.2° | 120.2° |
| CAH | CAJ | H7 | 120.2° | 120.1° |
| CAJ | CAH | H8 | 119.9° | 119.9° |
| OAE | CBA | CBC | 120.4° | 120.8° |
| CBA | OAE | H20 | 109.5° | 114.0° |
| CBA | CBC | CBB | 119.5° | 118.8° |
| CBA | CBC | CAZ | 134.7° | 135.0° |
| CAY | CAK | CAI | 120.0° | 119.9° |
| CAY | CAK | H9 | 120.0° | 120.1° |
| CBC | CBB | NAR | 108.9° | 107.1° |
| CBB | CBC | CAZ | 105.8° | 106.2° |
| CBB | NAR | CAL | 108.3° | 110.0° |
| CBB | NAR | H16 | 125.8° | 125.0° |
| CAH | CAX | CAI | 120.3° | 120.3° |
| CAH | CAX | CAO | 120.3° | 119.9° |
| CAX | CAH | H8 | 119.9° | 119.9° |
| CBC | CAZ | CAL | 109.9° | 106.8° |
| CBC | CAZ | CAO | 125.7° | 126.6° |
| CAK | CAI | CAX | 119.7° | 120.2° |
| CAI | CAK | H9 | 120.0° | 120.1° |
| CAK | CAI | H10 | 120.2° | 119.9° |
| NAR | CAL | CAZ | 107.0° | 109.8° |
| CAL | NAR | H16 | 125.8° | 125.0° |
| NAR | CAL | H17 | 126.5° | 125.1° |
| CAI | CAX | CAO | 119.4° | 119.8° |
| CAX | CAI | H10 | 120.2° | 119.9° |
| CAX | CAO | CAZ | 110.5° | 109.5° |
| CAX | CAO | H11 | 109.2° | 109.5° |
| CAX | CAO | H12 | 109.2° | 109.5° |
| CAL | CAZ | CAO | 124.4° | 126.6° |
| CAZ | CAL | H17 | 126.5° | 125.1° |
| CAZ | CAO | H11 | 109.2° | 109.5° |
| CAZ | CAO | H12 | 109.2° | 109.4° |
| H2 | CT3 | H18 | 109.5° | 109.4° |
| H3 | CT2 | H19 | 109.4° | 109.5° |
| H11 | CAO | H12 | 109.5° | 109.5° |
| H14 | NAA | H15 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OT1 | CT5 | CT1 | OXT | 179.7° | 180.0° |
| OT1 | CT5 | CT1 | CT2 | 81.9° | 120.0° |
| OT1 | CT5 | CT1 | NT1 | 119.1° | 0.0° |
| OT1 | CT5 | CT1 | H4 | 18.3° | 120.0° |
| OT1 | CT5 | OXT | H5 | 0.0° | 0.1° |
| CT5 | CT1 | CT2 | NT1 | 158.9° | 120.0° |
| CT5 | CT1 | CT2 | H4 | 100.2° | 120.0° |
| CT5 | CT1 | NT1 | H4 | 100.6° | 120.0° |
| CT5 | CT1 | CT2 | CT3 | 110.5° | 175.0° |
| CT5 | CT1 | NT1 | CAV | 159.5° | 85.0° |
| CT5 | CT1 | CT2 | H3 | 11.0° | 55.0° |
| CT1 | CT5 | OXT | H5 | 179.7° | 180.0° |
| CT5 | CT1 | NT1 | H6 | 20.5° | 95.0° |
| CT5 | CT1 | CT2 | H19 | 128.0° | 65.0° |
| OXT | CT5 | CT1 | CT2 | 97.8° | 60.0° |
| OXT | CT5 | CT1 | NT1 | 61.2° | 180.0° |
| OXT | CT5 | CT1 | H4 | 161.9° | 60.0° |
| NAA | CAW | NAS | NAP | 180.0° | 180.0° |
| NAA | CAW | NAS | CBA | 180.0° | 180.0° |
| NAA | CAW | NAP | CBB | 179.9° | 180.0° |
| CAW | NAA | H14 | H15 | 120.0° | 180.0° |
| CT2 | CT1 | NT1 | H4 | 100.7° | 120.0° |
| CT1 | CT2 | CT3 | H3 | 121.5° | 120.0° |
| CT1 | CT2 | CT3 | H19 | 121.5° | 120.0° |
| CT2 | CT1 | NT1 | CAV | 41.8° | 155.0° |
| CT1 | CT2 | CT3 | CT4 | 166.3° | 180.0° |
| CT1 | CT2 | CT3 | H2 | 44.9° | 60.0° |
| CT1 | CT2 | H3 | H19 | 115.3° | 120.0° |
| CT2 | CT1 | NT1 | H6 | 138.2° | 25.0° |
| CT1 | CT2 | CT3 | H18 | 72.4° | 59.9° |
| NT1 | CT1 | CT2 | CT3 | 48.4° | 65.0° |
| CT1 | NT1 | CAV | OAD | 0.2° | 0.0° |
| CT1 | NT1 | CAV | H6 | 180.0° | 180.0° |
| CT1 | NT1 | CAV | CAY | 179.8° | 180.0° |
| NT1 | CT1 | CT2 | H3 | 169.9° | 175.0° |
| NT1 | CT1 | CT2 | H19 | 73.1° | 55.0° |
| CT2 | CT3 | CT4 | OE2 | 48.5° | 0.0° |
| CT2 | CT3 | CT4 | H2 | 121.3° | 120.0° |
| CT2 | CT3 | CT4 | H18 | 121.3° | 120.0° |
| CT2 | CT3 | CT4 | OE1 | 131.3° | 180.0° |
| CT2 | CT3 | H2 | H18 | 115.7° | 120.0° |
| CT3 | CT2 | H3 | H19 | 115.3° | 120.0° |
| CT3 | CT2 | CT1 | H4 | 149.3° | 55.0° |
| NAS | CAW | NAP | CBB | 0.1° | 0.0° |
| CAW | NAS | CBA | OAE | 179.9° | 180.0° |
| CAW | NAS | CBA | CBC | 0.0° | 0.1° |
| NAS | CAW | NAA | H14 | 0.0° | 0.0° |
| NAS | CAW | NAA | H15 | 120.0° | 180.0° |
| NAP | CAW | NAS | CBA | 0.0° | 0.0° |
| CAW | NAP | CBB | CBC | 0.1° | 0.0° |
| CAW | NAP | CBB | NAR | 180.0° | 180.0° |
| NAP | CAW | NAA | H14 | 180.0° | 180.0° |
| NAP | CAW | NAA | H15 | 59.9° | 0.0° |
| OAD | CAV | NT1 | CAY | 179.7° | 180.0° |
| OAD | CAV | CAY | CAJ | 29.4° | 179.7° |
| OAD | CAV | CAY | CAK | 150.4° | 0.1° |
| OAD | CAV | NT1 | H6 | 179.8° | 180.0° |
| NAS | CBA | OAE | CBC | 180.0° | 179.9° |
| NAS | CBA | CBC | CBB | 0.0° | 0.1° |
| NAS | CBA | CBC | CAZ | 179.9° | 180.0° |
| NAS | CBA | OAE | H20 | 0.0° | 89.9° |
| OE2 | CT4 | CT3 | OE1 | 179.8° | 180.0° |
| OE2 | CT4 | OE1 | H1 | 0.0° | 0.1° |
| OE2 | CT4 | CT3 | H2 | 169.9° | 120.0° |
| OE2 | CT4 | CT3 | H18 | 72.8° | 120.0° |
| NT1 | CAV | CAY | CAJ | 151.0° | 0.2° |
| NT1 | CAV | CAY | CAK | 29.2° | 180.0° |
| CAV | NT1 | CT1 | H4 | 58.9° | 35.0° |
| CAV | CAY | CAJ | CAK | 179.8° | 179.8° |
| CAV | CAY | CAJ | CAH | 179.8° | 179.9° |
| CAV | CAY | CAK | CAI | 179.9° | 180.0° |
| CAY | CAV | NT1 | H6 | 0.2° | 0.0° |
| CAV | CAY | CAJ | H7 | 0.2° | 0.0° |
| CAV | CAY | CAK | H9 | 0.1° | 0.1° |
| CT3 | CT4 | OE1 | H1 | 179.9° | 180.0° |
| CT4 | CT3 | H2 | H18 | 115.7° | 120.0° |
| CT4 | CT3 | CT2 | H3 | 72.2° | 60.0° |
| CT4 | CT3 | CT2 | H19 | 44.8° | 60.0° |
| NAP | CBB | CBC | CBA | 0.0° | 0.0° |
| NAP | CBB | CBC | NAR | 180.0° | 180.0° |
| NAP | CBB | CBC | CAZ | 179.9° | 180.0° |
| NAP | CBB | NAR | CAL | 179.9° | 180.0° |
| NAP | CBB | NAR | H16 | 0.1° | 0.1° |
| OE1 | CT4 | CT3 | H2 | 10.0° | 60.0° |
| OE1 | CT4 | CT3 | H18 | 107.3° | 60.0° |
| CAY | CAJ | CAH | H7 | 180.0° | 179.9° |
| CAY | CAJ | CAH | CAX | 0.5° | 0.0° |
| CAJ | CAY | CAK | CAI | 0.3° | 0.2° |
| CAY | CAJ | CAH | H8 | 179.6° | 180.0° |
| CAJ | CAY | CAK | H9 | 179.7° | 179.7° |
| CAH | CAJ | CAY | CAK | 0.0° | 0.3° |
| CAJ | CAH | CAX | H8 | 180.0° | 180.0° |
| CAJ | CAH | CAX | CAI | 0.5° | 0.2° |
| CAJ | CAH | CAX | CAO | 179.9° | 180.0° |
| OAE | CBA | CBC | CBB | 180.0° | 180.0° |
| OAE | CBA | CBC | CAZ | 0.1° | 0.0° |
| CBA | CBC | CBB | CAZ | 179.9° | 180.0° |
| CBA | CBC | CBB | NAR | 180.0° | 180.0° |
| CBA | CBC | CAZ | CAL | 180.0° | 180.0° |
| CBA | CBC | CAZ | CAO | 0.2° | 0.3° |
| CBC | CBA | OAE | H20 | 180.0° | 90.0° |
| CAY | CAK | CAI | H9 | 180.0° | 179.9° |
| CAY | CAK | CAI | CAX | 0.2° | 0.1° |
| CAK | CAY | CAJ | H7 | 180.0° | 179.8° |
| CAY | CAK | CAI | H10 | 179.8° | 180.0° |
| CBC | CBB | NAR | CAL | 0.0° | 0.0° |
| CBB | CBC | CAZ | CAL | 0.1° | 0.0° |
| CBB | CBC | CAZ | CAO | 179.7° | 179.8° |
| CBC | CBB | NAR | H16 | 180.0° | 180.0° |
| NAR | CBB | CBC | CAZ | 0.1° | 0.0° |
| CBB | NAR | CAL | H16 | 180.0° | 180.0° |
| CBB | NAR | CAL | CAZ | 0.0° | 0.0° |
| CBB | NAR | CAL | H17 | 180.0° | 179.8° |
| CAH | CAX | CAI | CAK | 0.2° | 0.3° |
| CAH | CAX | CAI | CAO | 179.6° | 179.8° |
| CAH | CAX | CAO | CAZ | 22.1° | 90.0° |
| CAX | CAH | CAJ | H7 | 179.5° | 180.0° |
| CAH | CAX | CAI | H10 | 179.8° | 179.7° |
| CAH | CAX | CAO | H11 | 142.3° | 150.0° |
| CAH | CAX | CAO | H12 | 98.0° | 29.9° |
| CBC | CAZ | CAL | NAR | 0.1° | 0.0° |
| CBC | CAZ | CAO | CAX | 66.8° | 85.3° |
| CBC | CAZ | CAL | CAO | 179.8° | 179.7° |
| CBC | CAZ | CAO | H11 | 53.4° | 34.7° |
| CBC | CAZ | CAO | H12 | 173.0° | 154.7° |
| CBC | CAZ | CAL | H17 | 179.9° | 179.8° |
| CAK | CAI | CAX | H10 | 180.0° | 180.0° |
| CAK | CAI | CAX | CAO | 179.8° | 179.9° |
| NAR | CAL | CAZ | H17 | 180.0° | 179.8° |
| NAR | CAL | CAZ | CAO | 179.7° | 179.7° |
| CAI | CAX | CAO | CAZ | 158.3° | 89.7° |
| CAI | CAX | CAH | H8 | 179.5° | 179.8° |
| CAX | CAI | CAK | H9 | 179.8° | 180.0° |
| CAI | CAX | CAO | H11 | 38.1° | 30.2° |
| CAI | CAX | CAO | H12 | 81.6° | 150.3° |
| CAX | CAO | CAZ | CAL | 113.0° | 95.0° |
| CAX | CAO | CAZ | H11 | 120.2° | 120.0° |
| CAX | CAO | CAZ | H12 | 120.2° | 120.0° |
| CAO | CAX | CAH | H8 | 0.1° | 0.0° |
| CAO | CAX | CAI | H10 | 0.2° | 0.0° |
| CAX | CAO | H11 | H12 | 119.5° | 120.0° |
| CAL | CAZ | CAO | H11 | 126.9° | 145.0° |
| CAL | CAZ | CAO | H12 | 7.2° | 25.0° |
| CAZ | CAL | NAR | H16 | 180.0° | 180.0° |
| CAZ | CAO | H11 | H12 | 119.5° | 120.0° |
| CAO | CAZ | CAL | H17 | 0.3° | 0.0° |
| H2 | CT3 | CT2 | H3 | 166.4° | 180.0° |
| H2 | CT3 | CT2 | H19 | 76.6° | 60.0° |
| H3 | CT2 | CT1 | H4 | 89.2° | 65.0° |
| H3 | CT2 | CT3 | H18 | 49.1° | 60.1° |
| H4 | CT1 | NT1 | H6 | 121.1° | 145.0° |
| H4 | CT1 | CT2 | H19 | 27.8° | 175.0° |
| H7 | CAJ | CAH | H8 | 0.4° | 0.1° |
| H9 | CAK | CAI | H10 | 0.2° | 0.1° |
| H16 | NAR | CAL | H17 | 0.0° | 0.3° |
| H18 | CT3 | CT2 | H19 | 166.1° | 180.0° |
