C9T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C | O | doub | 1.21Å | 1.26Å | |
| C | C7 | sing | 1.51Å | 1.53Å | |
| C7 | C7B | sing | 1.53Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7B | HB2 | sing | 1.09Å | 1.10Å | |
| C7B | HB1 | sing | 1.09Å | 1.10Å | |
| C7B | HB3 | sing | 1.09Å | 1.10Å | |
| C | O1 | sing | 1.34Å | 1.33Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 108.4° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.5° |
| C1 | C2 | H21 | 109.7° | 109.5° |
| C1 | C2 | H22 | 109.7° | 109.5° |
| C2 | C3 | C4 | 113.7° | 109.5° |
| C3 | C2 | H21 | 109.8° | 109.5° |
| C3 | C2 | H22 | 109.7° | 109.4° |
| C2 | C3 | H32 | 108.4° | 109.5° |
| C2 | C3 | H31 | 108.4° | 109.5° |
| C5 | C6 | C7 | 113.7° | 109.5° |
| C6 | C5 | C4 | 118.4° | 109.5° |
| C6 | C5 | H52 | 107.2° | 109.4° |
| C6 | C5 | H51 | 107.2° | 109.4° |
| C5 | C6 | H61 | 108.4° | 109.5° |
| C5 | C6 | H62 | 108.4° | 109.4° |
| C6 | C7 | C | 107.6° | 109.5° |
| C6 | C7 | C7B | 113.3° | 109.4° |
| C7 | C6 | H61 | 108.4° | 109.5° |
| C7 | C6 | H62 | 108.4° | 109.5° |
| C6 | C7 | H7 | 107.9° | 109.5° |
| O | C | C7 | 120.2° | 120.0° |
| O | C | O1 | 120.7° | 120.0° |
| C | C7 | C7B | 111.7° | 109.5° |
| C | C7 | H7 | 107.9° | 109.5° |
| C7 | C | O1 | 119.1° | 120.0° |
| C7B | C7 | H7 | 108.2° | 109.5° |
| C7 | C7B | HB2 | 109.5° | 109.4° |
| C7 | C7B | HB1 | 109.5° | 109.5° |
| C7 | C7B | HB3 | 109.5° | 109.5° |
| C5 | C4 | C3 | 111.1° | 109.5° |
| C5 | C4 | H41 | 109.0° | 109.5° |
| C5 | C4 | H42 | 109.0° | 109.5° |
| C4 | C5 | H52 | 107.2° | 109.5° |
| C4 | C5 | H51 | 107.2° | 109.5° |
| C4 | C3 | H32 | 108.4° | 109.5° |
| C4 | C3 | H31 | 108.4° | 109.4° |
| C3 | C4 | H41 | 109.1° | 109.4° |
| C3 | C4 | H42 | 109.1° | 109.4° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H13 | C1 | H12 | 109.5° | 109.5° |
| H21 | C2 | H22 | 109.5° | 109.5° |
| H32 | C3 | H31 | 109.5° | 109.5° |
| H41 | C4 | H42 | 109.5° | 109.4° |
| H52 | C5 | H51 | 109.5° | 109.4° |
| H61 | C6 | H62 | 109.4° | 109.5° |
| HB2 | C7B | HB1 | 109.5° | 109.5° |
| HB2 | C7B | HB3 | 109.5° | 109.5° |
| HB1 | C7B | HB3 | 109.5° | 109.4° |
| C | O1 | H1 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H21 | 119.8° | 120.0° |
| C1 | C2 | C3 | H22 | 119.8° | 120.0° |
| C1 | C2 | C3 | C4 | 68.8° | 180.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H13 | H12 | 120.0° | 120.0° |
| C1 | C2 | H21 | H22 | 120.5° | 120.0° |
| C1 | C2 | C3 | H32 | 51.8° | 60.0° |
| C1 | C2 | C3 | H31 | 170.6° | 60.0° |
| C2 | C3 | C4 | C5 | 171.6° | 180.0° |
| C2 | C3 | C4 | H32 | 120.6° | 120.0° |
| C2 | C3 | C4 | H31 | 120.6° | 120.0° |
| C3 | C2 | C1 | H11 | 180.0° | 60.0° |
| C3 | C2 | C1 | H13 | 60.0° | 60.0° |
| C3 | C2 | C1 | H12 | 60.0° | 180.0° |
| C3 | C2 | H21 | H22 | 120.5° | 119.9° |
| C2 | C3 | H32 | H31 | 118.1° | 120.0° |
| C2 | C3 | C4 | H41 | 51.3° | 59.9° |
| C2 | C3 | C4 | H42 | 68.2° | 60.0° |
| C5 | C6 | C7 | H61 | 120.6° | 120.0° |
| C5 | C6 | C7 | H62 | 120.6° | 119.9° |
| C5 | C6 | C7 | C | 163.4° | 175.0° |
| C5 | C6 | C7 | C7B | 72.7° | 65.0° |
| C6 | C5 | C4 | H52 | 121.3° | 120.0° |
| C6 | C5 | C4 | H51 | 121.2° | 120.0° |
| C6 | C5 | C4 | C3 | 59.4° | 180.0° |
| C6 | C5 | C4 | H41 | 179.6° | 60.0° |
| C6 | C5 | C4 | H42 | 60.9° | 60.0° |
| C6 | C5 | H52 | H51 | 115.9° | 119.9° |
| C5 | C6 | H61 | H62 | 118.1° | 120.0° |
| C5 | C6 | C7 | H7 | 47.1° | 54.9° |
| C6 | C7 | C | O | 98.8° | 0.1° |
| C6 | C7 | C | C7B | 124.9° | 119.9° |
| C6 | C7 | C | H7 | 116.2° | 120.0° |
| C6 | C7 | C7B | H7 | 119.6° | 120.0° |
| C7 | C6 | C5 | C4 | 170.1° | 180.0° |
| C7 | C6 | C5 | H52 | 68.6° | 59.9° |
| C7 | C6 | C5 | H51 | 48.9° | 60.0° |
| C7 | C6 | H61 | H62 | 118.1° | 120.0° |
| C6 | C7 | C7B | HB2 | 180.0° | 180.0° |
| C6 | C7 | C7B | HB1 | 60.0° | 60.0° |
| C6 | C7 | C7B | HB3 | 60.0° | 60.0° |
| C6 | C7 | C | O1 | 78.8° | 180.0° |
| O | C | C7 | O1 | 177.6° | 179.9° |
| O | C | C7 | C7B | 26.1° | 120.0° |
| O | C | C7 | H7 | 145.0° | 120.0° |
| O | C | O1 | H1 | 0.0° | 0.1° |
| C | C7 | C7B | H7 | 118.7° | 120.1° |
| C | C7 | C6 | H61 | 76.0° | 64.9° |
| C | C7 | C6 | H62 | 42.7° | 55.1° |
| C | C7 | C7B | HB2 | 58.3° | 60.0° |
| C | C7 | C7B | HB1 | 178.3° | 180.0° |
| C | C7 | C7B | HB3 | 61.7° | 60.0° |
| C7 | C | O1 | H1 | 177.6° | 180.0° |
| C7B | C7 | C6 | H61 | 48.0° | 55.0° |
| C7B | C7 | C6 | H62 | 166.7° | 175.0° |
| C7 | C7B | HB2 | HB1 | 120.0° | 120.0° |
| C7 | C7B | HB2 | HB3 | 120.0° | 120.0° |
| C7 | C7B | HB1 | HB3 | 120.0° | 120.0° |
| C7B | C7 | C | O1 | 156.3° | 60.1° |
| C5 | C4 | C3 | H41 | 120.2° | 120.0° |
| C5 | C4 | C3 | H42 | 120.2° | 120.0° |
| C5 | C4 | C3 | H32 | 51.0° | 60.0° |
| C5 | C4 | C3 | H31 | 67.8° | 60.0° |
| C5 | C4 | H41 | H42 | 119.2° | 120.1° |
| C4 | C5 | H52 | H51 | 116.0° | 120.1° |
| C4 | C5 | C6 | H61 | 69.3° | 60.0° |
| C4 | C5 | C6 | H62 | 49.5° | 60.0° |
| C4 | C3 | C2 | H21 | 171.4° | 60.0° |
| C4 | C3 | C2 | H22 | 51.0° | 60.0° |
| C4 | C3 | H32 | H31 | 118.1° | 120.0° |
| C3 | C4 | H41 | H42 | 119.3° | 119.9° |
| C3 | C4 | C5 | H52 | 61.9° | 60.0° |
| C3 | C4 | C5 | H51 | 179.4° | 60.0° |
| H11 | C1 | H13 | H12 | 120.0° | 119.9° |
| H11 | C1 | C2 | H21 | 60.1° | 60.0° |
| H11 | C1 | C2 | H22 | 60.2° | 180.0° |
| H13 | C1 | C2 | H21 | 59.9° | 180.0° |
| H13 | C1 | C2 | H22 | 179.8° | 60.0° |
| H12 | C1 | C2 | H21 | 179.8° | 60.0° |
| H12 | C1 | C2 | H22 | 59.8° | 60.1° |
| H21 | C2 | C3 | H32 | 68.0° | 180.0° |
| H21 | C2 | C3 | H31 | 50.7° | 60.0° |
| H22 | C2 | C3 | H32 | 171.6° | 60.0° |
| H22 | C2 | C3 | H31 | 69.6° | 180.0° |
| H32 | C3 | C4 | H41 | 69.3° | 180.0° |
| H32 | C3 | C4 | H42 | 171.2° | 60.0° |
| H31 | C3 | C4 | H41 | 172.0° | 60.0° |
| H31 | C3 | C4 | H42 | 52.5° | 180.0° |
| H41 | C4 | C5 | H52 | 58.4° | 180.0° |
| H41 | C4 | C5 | H51 | 59.1° | 60.0° |
| H42 | C4 | C5 | H52 | 177.9° | 60.0° |
| H42 | C4 | C5 | H51 | 60.4° | 180.0° |
| H52 | C5 | C6 | H61 | 52.0° | 180.0° |
| H52 | C5 | C6 | H62 | 170.8° | 60.0° |
| H51 | C5 | C6 | H61 | 169.5° | 60.0° |
| H51 | C5 | C6 | H62 | 71.8° | 180.0° |
| H61 | C6 | C7 | H7 | 167.7° | 175.0° |
| H62 | C6 | C7 | H7 | 73.5° | 65.0° |
| H7 | C7 | C7B | HB2 | 60.4° | 60.0° |
| H7 | C7 | C7B | HB1 | 59.6° | 60.0° |
| H7 | C7 | C7B | HB3 | 179.6° | 179.9° |
| H7 | C7 | C | O1 | 37.4° | 60.0° |
| HB2 | C7B | HB1 | HB3 | 120.0° | 120.0° |
