3U2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAJ | CAC | sing | 1.43Å | 1.40Å | |
| OAI | CAD | sing | 1.43Å | 1.39Å | |
| CAE | CAF | sing | 1.53Å | 1.57Å | |
| CAE | OAH | sing | 1.43Å | 1.54Å | |
| CAE | CAD | sing | 1.53Å | 1.56Å | |
| CAC | CAD | sing | 1.53Å | 1.59Å | |
| CAC | CAB | sing | 1.53Å | 1.57Å | |
| CAF | CAA | sing | 1.53Å | 1.67Å | |
| CAK | CAB | sing | 1.53Å | 1.55Å | |
| CAB | CAA | sing | 1.53Å | 1.57Å | |
| CAA | NAG | sing | 1.47Å | 1.47Å | |
| NAG | CAL | sing | 1.35Å | 1.35Å | |
| OAM | CAL | doub | 1.22Å | 1.25Å | |
| CAL | CAN | sing | 1.48Å | 1.39Å | |
| CAN | CAO | doub | 1.40Å | 1.40Å | Aromatic |
| CAN | CAS | sing | 1.40Å | 1.41Å | Aromatic |
| CAO | CAP | sing | 1.38Å | 1.41Å | Aromatic |
| CAS | CAR | doub | 1.38Å | 1.40Å | Aromatic |
| CAP | CAQ | doub | 1.38Å | 1.41Å | Aromatic |
| CAR | CAQ | sing | 1.38Å | 1.40Å | Aromatic |
| CAK | H1 | sing | 1.09Å | 1.10Å | |
| CAK | H2 | sing | 1.09Å | 1.10Å | |
| CAK | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| CAC | H5 | sing | 1.09Å | 1.10Å | |
| OAJ | H6 | sing | 0.97Å | 0.95Å | |
| CAD | H7 | sing | 1.09Å | 1.10Å | |
| OAI | H8 | sing | 0.97Å | 0.95Å | |
| CAE | H9 | sing | 1.09Å | 1.10Å | |
| OAH | H10 | sing | 0.97Å | 0.95Å | |
| CAF | H11 | sing | 1.09Å | 1.10Å | |
| CAF | H12 | sing | 1.09Å | 1.10Å | |
| CAA | H13 | sing | 1.09Å | 1.10Å | |
| NAG | H14 | sing | 0.97Å | 1.00Å | |
| CAO | H15 | sing | 1.08Å | 1.08Å | |
| CAP | H16 | sing | 1.08Å | 1.08Å | |
| CAQ | H17 | sing | 1.08Å | 1.08Å | |
| CAR | H18 | sing | 1.08Å | 1.08Å | |
| CAS | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAJ | CAC | CAD | 109.4° | 109.4° |
| OAJ | CAC | CAB | 111.2° | 109.5° |
| OAJ | CAC | H5 | 111.0° | 109.5° |
| CAC | OAJ | H6 | 109.5° | 114.0° |
| OAI | CAD | CAE | 107.3° | 109.5° |
| OAI | CAD | CAC | 106.3° | 109.5° |
| OAI | CAD | H7 | 111.4° | 109.5° |
| CAD | OAI | H8 | 109.5° | 114.0° |
| CAF | CAE | OAH | 115.5° | 109.5° |
| CAF | CAE | CAD | 112.2° | 109.5° |
| CAE | CAF | CAA | 112.2° | 109.5° |
| CAF | CAE | H9 | 103.4° | 109.5° |
| CAE | CAF | H11 | 108.8° | 109.4° |
| CAE | CAF | H12 | 108.8° | 109.5° |
| OAH | CAE | CAD | 116.4° | 109.5° |
| OAH | CAE | H9 | 103.6° | 109.4° |
| CAE | OAH | H10 | 109.5° | 114.0° |
| CAE | CAD | CAC | 114.2° | 109.5° |
| CAE | CAD | H7 | 109.0° | 109.5° |
| CAD | CAE | H9 | 103.5° | 109.5° |
| CAD | CAC | CAB | 108.1° | 109.4° |
| CAD | CAC | H5 | 108.4° | 109.5° |
| CAC | CAD | H7 | 108.6° | 109.5° |
| CAC | CAB | CAK | 114.4° | 109.5° |
| CAC | CAB | CAA | 110.3° | 109.5° |
| CAC | CAB | H4 | 106.7° | 109.5° |
| CAB | CAC | H5 | 108.5° | 109.5° |
| CAF | CAA | CAB | 118.8° | 109.5° |
| CAF | CAA | NAG | 114.2° | 109.5° |
| CAA | CAF | H11 | 108.8° | 109.5° |
| CAA | CAF | H12 | 108.8° | 109.5° |
| CAF | CAA | H13 | 103.7° | 109.5° |
| CAK | CAB | CAA | 111.2° | 109.5° |
| CAB | CAK | H1 | 109.5° | 109.4° |
| CAB | CAK | H2 | 109.5° | 109.5° |
| CAB | CAK | H3 | 109.5° | 109.5° |
| CAK | CAB | H4 | 107.0° | 109.4° |
| CAB | CAA | NAG | 108.6° | 109.5° |
| CAA | CAB | H4 | 106.8° | 109.5° |
| CAB | CAA | H13 | 104.6° | 109.5° |
| CAA | NAG | CAL | 124.5° | 120.0° |
| NAG | CAA | H13 | 105.6° | 109.4° |
| CAA | NAG | H14 | 117.7° | 119.9° |
| NAG | CAL | OAM | 126.0° | 120.0° |
| NAG | CAL | CAN | 112.7° | 120.0° |
| CAL | NAG | H14 | 117.7° | 120.0° |
| OAM | CAL | CAN | 121.1° | 120.0° |
| CAL | CAN | CAO | 118.4° | 120.2° |
| CAL | CAN | CAS | 121.4° | 120.1° |
| CAO | CAN | CAS | 120.1° | 119.7° |
| CAN | CAO | CAP | 119.0° | 119.9° |
| CAN | CAO | H15 | 120.5° | 120.0° |
| CAN | CAS | CAR | 120.3° | 119.8° |
| CAN | CAS | H19 | 119.9° | 120.1° |
| CAO | CAP | CAQ | 121.2° | 120.1° |
| CAP | CAO | H15 | 120.5° | 120.1° |
| CAO | CAP | H16 | 119.4° | 119.9° |
| CAS | CAR | CAQ | 120.2° | 120.2° |
| CAS | CAR | H18 | 119.9° | 119.9° |
| CAR | CAS | H19 | 119.9° | 120.1° |
| CAP | CAQ | CAR | 119.2° | 120.3° |
| CAQ | CAP | H16 | 119.4° | 119.9° |
| CAP | CAQ | H17 | 120.4° | 119.8° |
| CAR | CAQ | H17 | 120.4° | 119.9° |
| CAQ | CAR | H18 | 119.9° | 119.9° |
| H1 | CAK | H2 | 109.4° | 109.4° |
| H1 | CAK | H3 | 109.5° | 109.5° |
| H2 | CAK | H3 | 109.5° | 109.5° |
| H11 | CAF | H12 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAJ | CAC | CAD | OAI | 68.9° | 60.0° |
| OAJ | CAC | CAD | CAE | 49.2° | 60.0° |
| OAJ | CAC | CAD | CAB | 121.3° | 120.0° |
| OAJ | CAC | CAD | H5 | 121.2° | 120.0° |
| OAJ | CAC | CAB | H5 | 122.4° | 120.1° |
| OAJ | CAC | CAB | CAK | 49.5° | 60.0° |
| OAJ | CAC | CAB | CAA | 76.7° | 60.0° |
| OAJ | CAC | CAB | H4 | 167.7° | 180.0° |
| OAJ | CAC | CAD | H7 | 171.0° | 180.0° |
| OAI | CAD | CAE | CAF | 153.1° | 180.0° |
| OAI | CAD | CAE | OAH | 70.7° | 60.0° |
| OAI | CAD | CAE | CAC | 117.5° | 120.0° |
| OAI | CAD | CAE | H7 | 120.8° | 120.0° |
| OAI | CAD | CAC | H7 | 120.0° | 120.0° |
| OAI | CAD | CAC | CAB | 169.8° | 180.0° |
| OAI | CAD | CAC | H5 | 52.3° | 60.0° |
| OAI | CAD | CAE | H9 | 42.2° | 60.0° |
| CAF | CAE | OAH | CAD | 134.7° | 120.0° |
| CAF | CAE | OAH | H9 | 112.4° | 120.0° |
| CAF | CAE | CAD | H9 | 110.8° | 120.0° |
| CAF | CAE | CAD | CAC | 35.5° | 60.0° |
| CAE | CAF | CAA | H11 | 120.4° | 120.0° |
| CAE | CAF | CAA | H12 | 120.4° | 120.1° |
| CAE | CAF | CAA | CAB | 45.0° | 60.0° |
| CAE | CAF | CAA | NAG | 85.3° | 180.0° |
| CAF | CAE | CAD | H7 | 86.1° | 60.0° |
| CAF | CAE | OAH | H10 | 180.0° | 179.9° |
| CAE | CAF | H11 | H12 | 118.7° | 120.0° |
| CAE | CAF | CAA | H13 | 160.4° | 60.0° |
| OAH | CAE | CAD | H9 | 113.0° | 120.0° |
| OAH | CAE | CAD | CAC | 171.7° | 180.0° |
| OAH | CAE | CAF | CAA | 117.2° | 180.0° |
| OAH | CAE | CAD | H7 | 50.1° | 60.0° |
| OAH | CAE | CAF | H11 | 3.2° | 60.0° |
| OAH | CAE | CAF | H12 | 122.3° | 60.0° |
| CAE | CAD | CAC | H7 | 121.9° | 120.0° |
| CAE | CAD | CAC | CAB | 72.1° | 60.0° |
| CAD | CAE | CAF | CAA | 19.4° | 60.0° |
| CAE | CAD | CAC | H5 | 170.4° | 180.0° |
| CAE | CAD | OAI | H8 | 180.0° | 60.0° |
| CAD | CAE | OAH | H10 | 45.3° | 60.0° |
| CAD | CAE | CAF | H11 | 139.8° | 60.0° |
| CAD | CAE | CAF | H12 | 101.1° | 180.0° |
| CAD | CAC | CAB | H5 | 117.4° | 120.0° |
| CAD | CAC | CAB | CAK | 169.7° | 180.0° |
| CAD | CAC | CAB | CAA | 43.4° | 60.0° |
| CAD | CAC | CAB | H4 | 72.2° | 60.0° |
| CAD | CAC | OAJ | H6 | 180.0° | 60.1° |
| CAC | CAD | OAI | H8 | 57.5° | 179.9° |
| CAC | CAD | CAE | H9 | 75.3° | 60.0° |
| CAC | CAB | CAA | CAF | 10.4° | 60.0° |
| CAC | CAB | CAK | CAA | 125.8° | 120.0° |
| CAC | CAB | CAK | H4 | 118.0° | 120.0° |
| CAC | CAB | CAA | H4 | 115.6° | 120.1° |
| CAC | CAB | CAA | NAG | 122.3° | 179.9° |
| CAC | CAB | CAK | H1 | 180.0° | 60.0° |
| CAC | CAB | CAK | H2 | 60.0° | 59.9° |
| CAC | CAB | CAK | H3 | 60.0° | 180.0° |
| CAB | CAC | OAJ | H6 | 60.6° | 180.0° |
| CAB | CAC | CAD | H7 | 49.7° | 60.1° |
| CAC | CAB | CAA | H13 | 125.3° | 60.0° |
| CAF | CAA | CAB | CAK | 117.6° | 180.0° |
| CAF | CAA | CAB | NAG | 132.7° | 120.0° |
| CAF | CAA | CAB | H13 | 114.9° | 120.0° |
| CAF | CAA | NAG | H13 | 113.2° | 120.0° |
| CAF | CAA | NAG | CAL | 78.9° | 85.0° |
| CAF | CAA | CAB | H4 | 126.0° | 60.1° |
| CAA | CAF | CAE | H9 | 130.3° | 60.0° |
| CAA | CAF | H11 | H12 | 118.8° | 120.0° |
| CAF | CAA | NAG | H14 | 101.1° | 95.0° |
| CAK | CAB | CAA | H4 | 116.4° | 119.9° |
| CAK | CAB | CAA | NAG | 109.7° | 60.0° |
| CAB | CAK | H1 | H2 | 120.0° | 119.9° |
| CAB | CAK | H1 | H3 | 120.0° | 120.0° |
| CAB | CAK | H2 | H3 | 120.0° | 120.0° |
| CAK | CAB | CAC | H5 | 72.9° | 60.0° |
| CAK | CAB | CAA | H13 | 2.7° | 60.0° |
| CAB | CAA | NAG | H13 | 111.7° | 120.0° |
| CAB | CAA | NAG | CAL | 146.0° | 155.0° |
| CAA | CAB | CAK | H1 | 54.2° | 60.0° |
| CAA | CAB | CAK | H2 | 65.8° | 180.0° |
| CAA | CAB | CAK | H3 | 174.2° | 60.0° |
| CAA | CAB | CAC | H5 | 160.9° | 180.0° |
| CAB | CAA | CAF | H11 | 165.4° | 60.0° |
| CAB | CAA | CAF | H12 | 75.4° | 180.0° |
| CAB | CAA | NAG | H14 | 34.0° | 25.0° |
| CAA | NAG | CAL | H14 | 180.0° | 180.0° |
| CAA | NAG | CAL | OAM | 4.2° | 0.0° |
| CAA | NAG | CAL | CAN | 170.8° | 180.0° |
| NAG | CAA | CAB | H4 | 6.7° | 60.0° |
| NAG | CAA | CAF | H11 | 35.1° | 60.1° |
| NAG | CAA | CAF | H12 | 154.3° | 59.9° |
| NAG | CAL | OAM | CAN | 174.7° | 180.0° |
| NAG | CAL | CAN | CAO | 24.0° | 180.0° |
| NAG | CAL | CAN | CAS | 159.3° | 0.3° |
| CAL | NAG | CAA | H13 | 34.3° | 35.0° |
| OAM | CAL | CAN | CAO | 151.3° | 0.0° |
| OAM | CAL | CAN | CAS | 25.4° | 179.7° |
| OAM | CAL | NAG | H14 | 175.8° | 180.0° |
| CAL | CAN | CAO | CAS | 176.8° | 179.7° |
| CAL | CAN | CAO | CAP | 179.2° | 179.9° |
| CAL | CAN | CAS | CAR | 178.9° | 179.8° |
| CAN | CAL | NAG | H14 | 9.2° | 0.0° |
| CAL | CAN | CAO | H15 | 0.8° | 0.1° |
| CAL | CAN | CAS | H19 | 1.2° | 0.0° |
| CAN | CAO | CAP | H15 | 180.0° | 180.0° |
| CAO | CAN | CAS | CAR | 2.2° | 0.5° |
| CAN | CAO | CAP | CAQ | 1.5° | 0.1° |
| CAN | CAO | CAP | H16 | 178.5° | 180.0° |
| CAO | CAN | CAS | H19 | 177.8° | 179.7° |
| CAS | CAN | CAO | CAP | 2.5° | 0.2° |
| CAN | CAS | CAR | H19 | 180.0° | 179.8° |
| CAN | CAS | CAR | CAQ | 0.9° | 0.5° |
| CAS | CAN | CAO | H15 | 177.5° | 179.8° |
| CAN | CAS | CAR | H18 | 179.1° | 179.7° |
| CAO | CAP | CAQ | H16 | 180.0° | 179.9° |
| CAO | CAP | CAQ | CAR | 0.2° | 0.1° |
| CAO | CAP | CAQ | H17 | 179.7° | 179.9° |
| CAS | CAR | CAQ | CAP | 0.1° | 0.2° |
| CAS | CAR | CAQ | H18 | 180.0° | 179.8° |
| CAS | CAR | CAQ | H17 | 179.9° | 179.8° |
| CAP | CAQ | CAR | H17 | 180.0° | 179.9° |
| CAQ | CAP | CAO | H15 | 178.5° | 179.9° |
| CAP | CAQ | CAR | H18 | 179.9° | 180.0° |
| CAR | CAQ | CAP | H16 | 179.8° | 180.0° |
| CAQ | CAR | CAS | H19 | 179.1° | 179.7° |
| H1 | CAK | H2 | H3 | 120.0° | 120.0° |
| H1 | CAK | CAB | H4 | 62.0° | 180.0° |
| H2 | CAK | CAB | H4 | 178.0° | 60.1° |
| H3 | CAK | CAB | H4 | 58.0° | 60.0° |
| H4 | CAB | CAC | H5 | 45.3° | 59.9° |
| H4 | CAB | CAA | H13 | 119.1° | 179.9° |
| H5 | CAC | OAJ | H6 | 60.4° | 60.0° |
| H5 | CAC | CAD | H7 | 67.8° | 59.9° |
| H7 | CAD | OAI | H8 | 60.7° | 60.0° |
| H7 | CAD | CAE | H9 | 163.0° | 180.0° |
| H9 | CAE | OAH | H10 | 67.6° | 60.0° |
| H9 | CAE | CAF | H11 | 109.3° | 179.9° |
| H9 | CAE | CAF | H12 | 9.8° | 60.0° |
| H11 | CAF | CAA | H13 | 79.2° | 180.0° |
| H12 | CAF | CAA | H13 | 40.0° | 60.0° |
| H13 | CAA | NAG | H14 | 145.7° | 145.0° |
| H15 | CAO | CAP | H16 | 1.5° | 0.0° |
| H16 | CAP | CAQ | H17 | 0.2° | 0.0° |
| H17 | CAQ | CAR | H18 | 0.1° | 0.0° |
| H18 | CAR | CAS | H19 | 0.8° | 0.1° |
