UIT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAG | sing | 1.53Å | 1.53Å | |
| CAG | CAF | sing | 1.53Å | 1.53Å | |
| CAF | CAE | sing | 1.53Å | 1.53Å | |
| CAE | CAD | sing | 1.53Å | 1.53Å | |
| CAD | CAC | sing | 1.53Å | 1.53Å | |
| OAI | CAB | sing | 1.43Å | 1.40Å | |
| CAC | CAB | sing | 1.53Å | 1.53Å | |
| CAB | CAA | sing | 1.51Å | 1.52Å | |
| CAA | OAK | doub | 1.21Å | 1.26Å | |
| CAA | OAJ | sing | 1.34Å | 1.26Å | |
| CAB | H1 | sing | 1.09Å | 1.10Å | |
| CAC | H2 | sing | 1.09Å | 1.10Å | |
| CAC | H3 | sing | 1.09Å | 1.10Å | |
| CAD | H4 | sing | 1.09Å | 1.10Å | |
| CAD | H5 | sing | 1.09Å | 1.10Å | |
| CAE | H6 | sing | 1.09Å | 1.10Å | |
| CAE | H7 | sing | 1.09Å | 1.10Å | |
| CAF | H8 | sing | 1.09Å | 1.10Å | |
| CAF | H9 | sing | 1.09Å | 1.10Å | |
| CAG | H10 | sing | 1.09Å | 1.10Å | |
| CAG | H11 | sing | 1.09Å | 1.10Å | |
| CAH | H12 | sing | 1.09Å | 1.10Å | |
| CAH | H13 | sing | 1.09Å | 1.10Å | |
| CAH | H14 | sing | 1.09Å | 1.10Å | |
| OAI | H15 | sing | 0.97Å | 0.95Å | |
| OAJ | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAG | CAF | 108.3° | 109.5° |
| CAH | CAG | H10 | 109.7° | 109.5° |
| CAH | CAG | H11 | 109.7° | 109.4° |
| CAG | CAH | H12 | 109.5° | 109.5° |
| CAG | CAH | H13 | 109.5° | 109.4° |
| CAG | CAH | H14 | 109.5° | 109.4° |
| CAG | CAF | CAE | 110.9° | 109.5° |
| CAG | CAF | H8 | 109.1° | 109.5° |
| CAG | CAF | H9 | 109.1° | 109.5° |
| CAF | CAG | H10 | 109.8° | 109.5° |
| CAF | CAG | H11 | 109.8° | 109.4° |
| CAF | CAE | CAD | 108.0° | 109.5° |
| CAF | CAE | H6 | 109.8° | 109.5° |
| CAF | CAE | H7 | 109.8° | 109.5° |
| CAE | CAF | H8 | 109.1° | 109.4° |
| CAE | CAF | H9 | 109.1° | 109.5° |
| CAE | CAD | CAC | 112.4° | 109.5° |
| CAE | CAD | H4 | 108.7° | 109.5° |
| CAE | CAD | H5 | 108.7° | 109.5° |
| CAD | CAE | H6 | 109.8° | 109.4° |
| CAD | CAE | H7 | 109.8° | 109.5° |
| CAD | CAC | CAB | 110.5° | 109.5° |
| CAD | CAC | H2 | 109.2° | 109.4° |
| CAD | CAC | H3 | 109.2° | 109.5° |
| CAC | CAD | H4 | 108.7° | 109.4° |
| CAC | CAD | H5 | 108.7° | 109.5° |
| OAI | CAB | CAC | 111.5° | 109.5° |
| OAI | CAB | CAA | 106.1° | 109.5° |
| OAI | CAB | H1 | 111.3° | 109.5° |
| CAB | OAI | H15 | 109.5° | 114.0° |
| CAC | CAB | CAA | 108.9° | 109.5° |
| CAC | CAB | H1 | 109.5° | 109.4° |
| CAB | CAC | H2 | 109.2° | 109.5° |
| CAB | CAC | H3 | 109.2° | 109.5° |
| CAB | CAA | OAK | 118.3° | 120.0° |
| CAB | CAA | OAJ | 120.5° | 120.0° |
| CAA | CAB | H1 | 109.6° | 109.5° |
| OAK | CAA | OAJ | 121.1° | 120.0° |
| CAA | OAJ | H16 | 109.5° | 117.0° |
| H2 | CAC | H3 | 109.5° | 109.5° |
| H4 | CAD | H5 | 109.5° | 109.5° |
| H6 | CAE | H7 | 109.5° | 109.5° |
| H8 | CAF | H9 | 109.5° | 109.5° |
| H10 | CAG | H11 | 109.5° | 109.5° |
| H12 | CAH | H13 | 109.5° | 109.5° |
| H12 | CAH | H14 | 109.5° | 109.5° |
| H13 | CAH | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAG | CAF | H10 | 119.8° | 120.1° |
| CAH | CAG | CAF | H11 | 119.8° | 120.0° |
| CAH | CAG | CAF | CAE | 169.1° | 179.9° |
| CAH | CAG | CAF | H8 | 70.7° | 60.0° |
| CAH | CAG | CAF | H9 | 48.9° | 60.0° |
| CAH | CAG | H10 | H11 | 120.5° | 120.0° |
| CAG | CAH | H12 | H13 | 120.0° | 120.0° |
| CAG | CAH | H12 | H14 | 120.0° | 120.0° |
| CAG | CAH | H13 | H14 | 120.0° | 119.9° |
| CAG | CAF | CAE | H8 | 120.2° | 120.0° |
| CAG | CAF | CAE | H9 | 120.2° | 120.0° |
| CAG | CAF | CAE | CAD | 177.9° | 180.0° |
| CAG | CAF | CAE | H6 | 58.2° | 60.0° |
| CAG | CAF | CAE | H7 | 62.3° | 60.0° |
| CAG | CAF | H8 | H9 | 119.3° | 120.0° |
| CAF | CAG | H10 | H11 | 120.5° | 119.9° |
| CAF | CAG | CAH | H12 | 180.0° | 59.9° |
| CAF | CAG | CAH | H13 | 60.0° | 60.1° |
| CAF | CAG | CAH | H14 | 60.0° | 180.0° |
| CAF | CAE | CAD | H6 | 119.8° | 120.0° |
| CAF | CAE | CAD | H7 | 119.8° | 120.1° |
| CAF | CAE | CAD | CAC | 179.7° | 180.0° |
| CAF | CAE | CAD | H4 | 59.3° | 60.1° |
| CAF | CAE | CAD | H5 | 59.8° | 60.0° |
| CAF | CAE | H6 | H7 | 120.6° | 120.1° |
| CAE | CAF | H8 | H9 | 119.4° | 120.0° |
| CAE | CAF | CAG | H10 | 49.3° | 60.0° |
| CAE | CAF | CAG | H11 | 71.1° | 60.0° |
| CAE | CAD | CAC | H4 | 120.4° | 120.0° |
| CAE | CAD | CAC | H5 | 120.4° | 120.1° |
| CAE | CAD | CAC | CAB | 69.8° | 180.0° |
| CAE | CAD | CAC | H2 | 170.0° | 60.0° |
| CAE | CAD | CAC | H3 | 50.4° | 59.9° |
| CAE | CAD | H4 | H5 | 118.7° | 120.1° |
| CAD | CAE | H6 | H7 | 120.7° | 120.0° |
| CAD | CAE | CAF | H8 | 61.8° | 60.0° |
| CAD | CAE | CAF | H9 | 57.8° | 60.0° |
| CAD | CAC | CAB | OAI | 66.4° | 65.0° |
| CAD | CAC | CAB | H2 | 120.1° | 120.0° |
| CAD | CAC | CAB | H3 | 120.2° | 120.0° |
| CAD | CAC | CAB | CAA | 176.9° | 175.0° |
| CAD | CAC | CAB | H1 | 57.2° | 55.0° |
| CAD | CAC | H2 | H3 | 119.5° | 120.0° |
| CAC | CAD | H4 | H5 | 118.6° | 120.0° |
| CAC | CAD | CAE | H6 | 60.5° | 60.0° |
| CAC | CAD | CAE | H7 | 60.0° | 59.9° |
| OAI | CAB | CAC | CAA | 116.7° | 120.1° |
| OAI | CAB | CAC | H1 | 123.6° | 120.0° |
| OAI | CAB | CAA | H1 | 120.2° | 120.0° |
| OAI | CAB | CAA | OAK | 13.7° | 5.0° |
| OAI | CAB | CAA | OAJ | 165.6° | 174.7° |
| OAI | CAB | CAC | H2 | 53.7° | 175.1° |
| OAI | CAB | CAC | H3 | 173.5° | 55.1° |
| CAC | CAB | CAA | H1 | 119.7° | 119.9° |
| CAC | CAB | CAA | OAK | 106.4° | 115.1° |
| CAC | CAB | CAA | OAJ | 74.3° | 65.3° |
| CAB | CAC | H2 | H3 | 119.6° | 120.0° |
| CAB | CAC | CAD | H4 | 50.6° | 60.0° |
| CAB | CAC | CAD | H5 | 169.8° | 60.0° |
| CAC | CAB | OAI | H15 | 111.9° | 60.1° |
| CAB | CAA | OAK | OAJ | 179.3° | 179.7° |
| CAA | CAB | CAC | H2 | 62.9° | 55.0° |
| CAA | CAB | CAC | H3 | 56.8° | 65.0° |
| CAA | CAB | OAI | H15 | 6.4° | 59.9° |
| CAB | CAA | OAJ | H16 | 179.3° | 179.7° |
| OAK | CAA | CAB | H1 | 133.9° | 125.0° |
| OAK | CAA | OAJ | H16 | 0.0° | 0.0° |
| OAJ | CAA | CAB | H1 | 45.4° | 54.7° |
| H1 | CAB | CAC | H2 | 177.3° | 65.0° |
| H1 | CAB | CAC | H3 | 63.0° | 175.0° |
| H1 | CAB | OAI | H15 | 125.6° | 180.0° |
| H2 | CAC | CAD | H4 | 69.5° | 180.0° |
| H2 | CAC | CAD | H5 | 49.6° | 60.0° |
| H3 | CAC | CAD | H4 | 170.8° | 60.0° |
| H3 | CAC | CAD | H5 | 70.1° | 180.0° |
| H4 | CAD | CAE | H6 | 179.1° | 180.0° |
| H4 | CAD | CAE | H7 | 60.4° | 60.0° |
| H5 | CAD | CAE | H6 | 60.0° | 60.0° |
| H5 | CAD | CAE | H7 | 179.6° | 180.0° |
| H6 | CAE | CAF | H8 | 178.4° | 180.0° |
| H6 | CAE | CAF | H9 | 62.0° | 60.0° |
| H7 | CAE | CAF | H8 | 57.9° | 60.0° |
| H7 | CAE | CAF | H9 | 177.5° | 180.0° |
| H8 | CAF | CAG | H10 | 169.5° | 179.9° |
| H8 | CAF | CAG | H11 | 49.1° | 60.0° |
| H9 | CAF | CAG | H10 | 71.0° | 60.1° |
| H9 | CAF | CAG | H11 | 168.7° | 180.0° |
| H10 | CAG | CAH | H12 | 60.2° | 180.0° |
| H10 | CAG | CAH | H13 | 59.8° | 60.0° |
| H10 | CAG | CAH | H14 | 179.8° | 60.0° |
| H11 | CAG | CAH | H12 | 60.2° | 60.0° |
| H11 | CAG | CAH | H13 | 179.8° | NaN° |
| H11 | CAG | CAH | H14 | 59.8° | 60.1° |
| H12 | CAH | H13 | H14 | 120.0° | 120.0° |
