3U3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAJ | CAC | sing | 1.43Å | 1.43Å | |
| OAI | CAD | sing | 1.43Å | 1.46Å | |
| CAE | OAH | sing | 1.43Å | 1.49Å | |
| CAE | CAD | sing | 1.53Å | 1.52Å | |
| CAE | CAF | sing | 1.53Å | 1.61Å | |
| CAC | CAD | sing | 1.53Å | 1.50Å | |
| CAC | CAB | sing | 1.53Å | 1.54Å | |
| CAF | CAA | sing | 1.53Å | 1.53Å | |
| CAK | CAB | sing | 1.53Å | 1.53Å | |
| CAB | CAA | sing | 1.53Å | 1.54Å | |
| CAA | NAG | sing | 1.47Å | 1.46Å | |
| OAM | CAL | doub | 1.21Å | 1.23Å | |
| NAG | CAL | sing | 1.35Å | 1.36Å | |
| CAL | CAN | sing | 1.51Å | 1.52Å | |
| 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 | |
| CAN | H15 | sing | 1.09Å | 1.10Å | |
| CAN | H16 | sing | 1.09Å | 1.10Å | |
| CAN | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAJ | CAC | CAD | 109.7° | 109.5° |
| OAJ | CAC | CAB | 112.0° | 109.5° |
| OAJ | CAC | H5 | 109.7° | 109.5° |
| CAC | OAJ | H6 | 109.5° | 113.9° |
| OAI | CAD | CAE | 105.8° | 109.5° |
| OAI | CAD | CAC | 109.6° | 109.5° |
| OAI | CAD | H7 | 110.3° | 109.5° |
| CAD | OAI | H8 | 109.5° | 114.0° |
| OAH | CAE | CAD | 113.5° | 109.4° |
| OAH | CAE | CAF | 108.2° | 109.5° |
| OAH | CAE | H9 | 108.6° | 109.5° |
| CAE | OAH | H10 | 109.5° | 114.0° |
| CAD | CAE | CAF | 110.9° | 109.5° |
| CAE | CAD | CAC | 112.0° | 109.4° |
| CAE | CAD | H7 | 109.4° | 109.5° |
| CAD | CAE | H9 | 108.3° | 109.4° |
| CAE | CAF | CAA | 117.4° | 109.5° |
| CAF | CAE | H9 | 107.2° | 109.5° |
| CAE | CAF | H11 | 107.4° | 109.5° |
| CAE | CAF | H12 | 107.4° | 109.5° |
| CAD | CAC | CAB | 108.4° | 109.5° |
| CAD | CAC | H5 | 108.7° | 109.5° |
| CAC | CAD | H7 | 109.7° | 109.4° |
| CAC | CAB | CAK | 111.7° | 109.5° |
| CAC | CAB | CAA | 114.5° | 109.4° |
| CAC | CAB | H4 | 107.2° | 109.5° |
| CAB | CAC | H5 | 108.2° | 109.4° |
| CAF | CAA | CAB | 119.7° | 109.5° |
| CAF | CAA | NAG | 106.8° | 109.4° |
| CAA | CAF | H11 | 107.5° | 109.5° |
| CAA | CAF | H12 | 107.5° | 109.5° |
| CAF | CAA | H13 | 107.3° | 109.5° |
| CAK | CAB | CAA | 108.8° | 109.5° |
| CAB | CAK | H1 | 109.5° | 109.5° |
| CAB | CAK | H2 | 109.4° | 109.5° |
| CAB | CAK | H3 | 109.5° | 109.5° |
| CAK | CAB | H4 | 107.2° | 109.5° |
| CAB | CAA | NAG | 107.0° | 109.5° |
| CAA | CAB | H4 | 107.1° | 109.4° |
| CAB | CAA | H13 | 107.3° | 109.5° |
| CAA | NAG | CAL | 120.3° | 120.0° |
| NAG | CAA | H13 | 108.3° | 109.5° |
| CAA | NAG | H14 | 119.9° | 120.0° |
| OAM | CAL | NAG | 123.7° | 120.0° |
| OAM | CAL | CAN | 120.4° | 120.0° |
| NAG | CAL | CAN | 115.7° | 120.0° |
| CAL | NAG | H14 | 119.8° | 120.0° |
| CAL | CAN | H15 | 109.5° | 109.5° |
| CAL | CAN | H16 | 109.5° | 109.4° |
| CAL | CAN | H17 | 109.5° | 109.5° |
| H1 | CAK | H2 | 109.5° | 109.5° |
| H1 | CAK | H3 | 109.4° | 109.5° |
| H2 | CAK | H3 | 109.5° | 109.5° |
| H11 | CAF | H12 | 109.5° | 109.4° |
| H15 | CAN | H16 | 109.4° | 109.5° |
| H15 | CAN | H17 | 109.5° | 109.5° |
| H16 | CAN | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAJ | CAC | CAD | OAI | 66.6° | 60.0° |
| OAJ | CAC | CAD | CAE | 50.5° | 60.0° |
| OAJ | CAC | CAD | CAB | 122.7° | 120.0° |
| OAJ | CAC | CAD | H5 | 119.9° | 120.0° |
| OAJ | CAC | CAB | H5 | 121.0° | 120.0° |
| OAJ | CAC | CAB | CAK | 48.6° | 59.9° |
| OAJ | CAC | CAB | CAA | 75.6° | 60.0° |
| OAJ | CAC | CAB | H4 | 165.7° | 180.0° |
| OAJ | CAC | CAD | H7 | 172.2° | 180.0° |
| OAI | CAD | CAE | OAH | 67.8° | 60.0° |
| OAI | CAD | CAE | CAC | 119.4° | 120.0° |
| OAI | CAD | CAE | H7 | 118.8° | 120.0° |
| OAI | CAD | CAE | CAF | 170.1° | 180.0° |
| OAI | CAD | CAC | H7 | 121.3° | 120.0° |
| OAI | CAD | CAC | CAB | 170.8° | 179.9° |
| OAI | CAD | CAC | H5 | 53.4° | 60.0° |
| OAI | CAD | CAE | H9 | 52.8° | 60.0° |
| OAH | CAE | CAD | CAF | 122.1° | 120.0° |
| OAH | CAE | CAD | H9 | 120.6° | 120.0° |
| OAH | CAE | CAF | H9 | 117.0° | 120.1° |
| OAH | CAE | CAD | CAC | 172.8° | 180.0° |
| OAH | CAE | CAF | CAA | 131.7° | 180.0° |
| OAH | CAE | CAD | H7 | 51.0° | 60.1° |
| OAH | CAE | CAF | H11 | 10.6° | 59.9° |
| OAH | CAE | CAF | H12 | 107.1° | 60.0° |
| CAD | CAE | CAF | H9 | 118.0° | 120.0° |
| CAE | CAD | CAC | H7 | 121.7° | 120.0° |
| CAE | CAD | CAC | CAB | 72.2° | 60.0° |
| CAD | CAE | CAF | CAA | 6.7° | 60.0° |
| CAE | CAD | CAC | H5 | 170.4° | 180.0° |
| CAE | CAD | OAI | H8 | 180.0° | 60.0° |
| CAD | CAE | OAH | H10 | 180.0° | 60.0° |
| CAD | CAE | CAF | H11 | 114.5° | 60.0° |
| CAD | CAE | CAF | H12 | 127.8° | 180.0° |
| CAF | CAE | CAD | CAC | 50.8° | 60.0° |
| CAE | CAF | CAA | H11 | 121.1° | 120.0° |
| CAE | CAF | CAA | H12 | 121.1° | 120.0° |
| CAE | CAF | CAA | CAB | 16.4° | 60.0° |
| CAE | CAF | CAA | NAG | 105.2° | 180.0° |
| CAF | CAE | CAD | H7 | 71.1° | 59.9° |
| CAF | CAE | OAH | H10 | 56.5° | 180.0° |
| CAE | CAF | H11 | H12 | 116.4° | 120.0° |
| CAE | CAF | CAA | H13 | 138.9° | 60.0° |
| CAD | CAC | CAB | H5 | 117.7° | 120.0° |
| CAD | CAC | CAB | CAK | 169.8° | 180.0° |
| CAD | CAC | CAB | CAA | 45.6° | 60.0° |
| CAD | CAC | CAB | H4 | 73.0° | 60.0° |
| CAD | CAC | OAJ | H6 | 180.0° | 60.0° |
| CAC | CAD | OAI | H8 | 59.1° | 180.0° |
| CAC | CAD | CAE | H9 | 66.6° | 60.0° |
| CAC | CAB | CAA | CAF | 3.4° | 60.0° |
| CAC | CAB | CAK | CAA | 127.4° | 120.0° |
| CAC | CAB | CAK | H4 | 117.1° | 120.1° |
| CAC | CAB | CAA | H4 | 118.7° | 120.0° |
| CAC | CAB | CAA | NAG | 124.9° | 180.0° |
| CAC | CAB | CAK | H1 | 180.0° | 60.0° |
| CAC | CAB | CAK | H2 | 60.0° | 60.0° |
| CAC | CAB | CAK | H3 | 60.0° | 180.0° |
| CAB | CAC | OAJ | H6 | 59.5° | 180.0° |
| CAB | CAC | CAD | H7 | 49.5° | 60.0° |
| CAC | CAB | CAA | H13 | 119.1° | 60.0° |
| CAF | CAA | CAB | CAK | 129.2° | 180.0° |
| CAF | CAA | CAB | NAG | 121.5° | 120.0° |
| CAF | CAA | CAB | H13 | 122.5° | 120.0° |
| CAF | CAA | NAG | H13 | 115.3° | 120.0° |
| CAF | CAA | NAG | CAL | 71.4° | 85.0° |
| CAF | CAA | CAB | H4 | 115.3° | 60.0° |
| CAA | CAF | CAE | H9 | 111.3° | 60.0° |
| CAA | CAF | H11 | H12 | 116.4° | 120.0° |
| CAF | CAA | NAG | H14 | 108.6° | 95.1° |
| CAK | CAB | CAA | H4 | 115.6° | 120.0° |
| CAK | CAB | CAA | NAG | 109.4° | 60.0° |
| CAB | CAK | H1 | H2 | 120.0° | 120.0° |
| CAB | CAK | H1 | H3 | 120.0° | 120.0° |
| CAB | CAK | H2 | H3 | 120.0° | 120.0° |
| CAK | CAB | CAC | H5 | 72.4° | 60.0° |
| CAK | CAB | CAA | H13 | 6.7° | 60.0° |
| CAB | CAA | NAG | H13 | 115.4° | 120.0° |
| CAB | CAA | NAG | CAL | 159.3° | 155.0° |
| CAA | CAB | CAK | H1 | 52.6° | 60.0° |
| CAA | CAB | CAK | H2 | 67.4° | 180.0° |
| CAA | CAB | CAK | H3 | 172.6° | 60.0° |
| CAA | CAB | CAC | H5 | 163.4° | 180.0° |
| CAB | CAA | CAF | H11 | 137.5° | 60.0° |
| CAB | CAA | CAF | H12 | 104.7° | 180.0° |
| CAB | CAA | NAG | H14 | 20.7° | 24.9° |
| CAA | NAG | CAL | OAM | 0.1° | 0.1° |
| CAA | NAG | CAL | H14 | 180.0° | 179.9° |
| CAA | NAG | CAL | CAN | 175.5° | 180.0° |
| NAG | CAA | CAB | H4 | 6.2° | 60.0° |
| NAG | CAA | CAF | H11 | 15.9° | 60.0° |
| NAG | CAA | CAF | H12 | 133.7° | 60.0° |
| OAM | CAL | NAG | CAN | 175.4° | 180.0° |
| OAM | CAL | NAG | H14 | 179.9° | 180.0° |
| OAM | CAL | CAN | H15 | 0.0° | 90.0° |
| OAM | CAL | CAN | H16 | 120.0° | 30.1° |
| OAM | CAL | CAN | H17 | 120.0° | 150.0° |
| CAL | NAG | CAA | H13 | 43.9° | 34.9° |
| NAG | CAL | CAN | H15 | 175.6° | 90.0° |
| NAG | CAL | CAN | H16 | 64.4° | 150.0° |
| NAG | CAL | CAN | H17 | 55.6° | 30.1° |
| CAN | CAL | NAG | H14 | 4.5° | 0.1° |
| CAL | CAN | H15 | H16 | 120.0° | 120.0° |
| CAL | CAN | H15 | H17 | 120.0° | 120.0° |
| CAL | CAN | H16 | H17 | 120.0° | 120.0° |
| H1 | CAK | H2 | H3 | 120.0° | 120.0° |
| H1 | CAK | CAB | H4 | 62.9° | 180.0° |
| H2 | CAK | CAB | H4 | 177.1° | 60.0° |
| H3 | CAK | CAB | H4 | 57.1° | 59.9° |
| H4 | CAB | CAC | H5 | 44.7° | 60.0° |
| H4 | CAB | CAA | H13 | 122.2° | 180.0° |
| H5 | CAC | OAJ | H6 | 60.7° | 60.0° |
| H5 | CAC | CAD | H7 | 67.9° | 60.0° |
| H7 | CAD | OAI | H8 | 61.8° | 60.1° |
| H7 | CAD | CAE | H9 | 171.6° | 180.0° |
| H9 | CAE | OAH | H10 | 59.6° | 59.9° |
| H9 | CAE | CAF | H11 | 127.5° | 180.0° |
| H9 | CAE | CAF | H12 | 9.8° | 60.1° |
| H11 | CAF | CAA | H13 | 100.0° | 180.0° |
| H12 | CAF | CAA | H13 | 17.8° | 60.0° |
| H13 | CAA | NAG | H14 | 136.1° | 145.0° |
| H15 | CAN | H16 | H17 | 120.0° | 120.0° |
