8TQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.54Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C4 | C5 | sing | 1.55Å | 1.53Å | |
| C1 | C2 | sing | 1.51Å | 1.40Å | |
| C1 | O2 | doub | 1.21Å | 1.23Å | |
| C2 | N1 | sing | 1.48Å | 1.48Å | |
| C5 | N1 | sing | 1.45Å | 1.50Å | |
| C5 | C6 | sing | 1.48Å | 1.40Å | |
| N1 | C25 | sing | 1.33Å | 1.32Å | |
| C6 | C7 | doub | 1.26Å | 1.40Å | |
| C25 | O7 | doub | 1.21Å | 1.23Å | |
| C25 | C21 | sing | 1.46Å | 1.40Å | |
| C7 | C8 | sing | 1.47Å | 1.40Å | |
| C21 | C8 | sing | 1.52Å | 1.52Å | |
| C21 | N2 | sing | 1.47Å | 1.51Å | |
| C8 | C23 | sing | 1.54Å | 1.50Å | |
| N2 | C22 | sing | 1.49Å | 1.49Å | |
| C23 | C22 | sing | 1.55Å | 1.52Å | |
| N2 | H1 | sing | 1.01Å | 1.00Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C8 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| C7 | H32 | sing | 1.08Å | 1.08Å | |
| C6 | H33 | sing | 1.08Å | 1.08Å | |
| C5 | H34 | sing | 1.09Å | 1.10Å | |
| C4 | HZT | sing | 1.09Å | 1.10Å | |
| C4 | H35 | sing | 1.09Å | 1.10Å | |
| C3 | H36 | sing | 1.09Å | 1.10Å | |
| C3 | HZU | sing | 1.09Å | 1.10Å | |
| C2 | H37 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 99.7° | 105.1° |
| C3 | C4 | C5 | 97.6° | 103.7° |
| C3 | C4 | HZT | 112.4° | 110.6° |
| C3 | C4 | H35 | 112.4° | 110.7° |
| C4 | C3 | H36 | 111.9° | 110.3° |
| C4 | C3 | HZU | 111.9° | 110.3° |
| C3 | C2 | C1 | 113.0° | 109.7° |
| C3 | C2 | N1 | 100.5° | 107.5° |
| C2 | C3 | H36 | 111.8° | 110.3° |
| C2 | C3 | HZU | 111.9° | 110.4° |
| C3 | C2 | H37 | 109.8° | 109.8° |
| C4 | C5 | N1 | 103.5° | 105.3° |
| C4 | C5 | C6 | 110.2° | 107.9° |
| C4 | C5 | H34 | 108.7° | 108.3° |
| C5 | C4 | HZT | 112.3° | 110.6° |
| C5 | C4 | H35 | 112.3° | 110.6° |
| C2 | C1 | O2 | 121.8° | 120.0° |
| C1 | C2 | N1 | 110.5° | 110.1° |
| C1 | C2 | H37 | 111.9° | 109.7° |
| C2 | C1 | H3 | 119.1° | 120.0° |
| O2 | C1 | H3 | 119.1° | 120.0° |
| C2 | N1 | C5 | 108.2° | 107.9° |
| C2 | N1 | C25 | 128.3° | 122.3° |
| N1 | C2 | H37 | 110.7° | 109.9° |
| N1 | C5 | C6 | 114.3° | 116.7° |
| C5 | N1 | C25 | 123.5° | 129.7° |
| N1 | C5 | H34 | 109.2° | 109.1° |
| C5 | C6 | C7 | 130.6° | 133.3° |
| C5 | C6 | H33 | 114.7° | 113.3° |
| C6 | C5 | H34 | 110.5° | 109.2° |
| N1 | C25 | O7 | 116.0° | 115.9° |
| N1 | C25 | C21 | 123.1° | 128.1° |
| C6 | C7 | C8 | 129.3° | 130.4° |
| C6 | C7 | H32 | 115.3° | 114.8° |
| C7 | C6 | H33 | 114.7° | 113.4° |
| O7 | C25 | C21 | 120.9° | 116.0° |
| C25 | C21 | C8 | 108.3° | 114.4° |
| C25 | C21 | N2 | 116.3° | 116.9° |
| C25 | C21 | H31 | 110.4° | 106.9° |
| C7 | C8 | C21 | 111.0° | 113.2° |
| C7 | C8 | C23 | 113.2° | 115.7° |
| C7 | C8 | H30 | 112.2° | 108.2° |
| C8 | C7 | H32 | 115.4° | 114.8° |
| C8 | C21 | N2 | 103.9° | 104.0° |
| C21 | C8 | C23 | 98.5° | 103.2° |
| C21 | C8 | H30 | 110.5° | 108.0° |
| C8 | C21 | H31 | 108.8° | 107.0° |
| C21 | N2 | C22 | 105.2° | 104.9° |
| C21 | N2 | H1 | 110.5° | 111.0° |
| N2 | C21 | H31 | 108.8° | 107.0° |
| C8 | C23 | C22 | 98.0° | 104.3° |
| C8 | C23 | H28 | 112.3° | 110.5° |
| C8 | C23 | H29 | 112.3° | 110.6° |
| C23 | C8 | H30 | 110.6° | 108.1° |
| N2 | C22 | C23 | 101.5° | 107.0° |
| C22 | N2 | H1 | 110.5° | 111.0° |
| N2 | C22 | H27 | 111.4° | 109.9° |
| N2 | C22 | H26 | 111.4° | 109.9° |
| C23 | C22 | H27 | 111.4° | 109.9° |
| C23 | C22 | H26 | 111.4° | 110.1° |
| C22 | C23 | H28 | 112.3° | 110.5° |
| C22 | C23 | H29 | 112.3° | 110.5° |
| H27 | C22 | H26 | 109.5° | 109.9° |
| H28 | C23 | H29 | 109.4° | 110.4° |
| HZT | C4 | H35 | 109.5° | 110.5° |
| H36 | C3 | HZU | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H36 | 118.4° | 118.8° |
| C4 | C3 | C2 | HZU | 118.4° | 118.9° |
| C3 | C4 | C5 | HZT | 118.0° | 118.6° |
| C3 | C4 | C5 | H35 | 118.0° | 118.7° |
| C4 | C3 | C2 | C1 | 70.6° | 117.0° |
| C4 | C3 | C2 | N1 | 47.1° | 2.7° |
| C3 | C4 | C5 | N1 | 40.7° | 31.9° |
| C3 | C4 | C5 | C6 | 163.4° | 157.2° |
| C3 | C4 | C5 | H34 | 75.3° | 84.7° |
| C3 | C4 | HZT | H35 | 125.6° | 122.9° |
| C4 | C3 | H36 | HZU | 124.6° | 122.2° |
| C4 | C3 | C2 | H37 | 163.8° | 122.3° |
| C2 | C3 | C4 | C5 | 53.8° | 20.6° |
| C3 | C2 | C1 | N1 | 111.6° | 118.2° |
| C3 | C2 | C1 | H37 | 124.5° | 120.7° |
| C3 | C2 | C1 | O2 | 85.6° | 116.4° |
| C3 | C2 | N1 | H37 | 115.9° | 119.5° |
| C3 | C2 | N1 | C5 | 21.2° | 17.9° |
| C3 | C2 | N1 | C25 | 156.7° | 165.4° |
| C2 | C3 | C4 | HZT | 64.2° | 139.1° |
| C2 | C3 | C4 | H35 | 171.8° | 98.0° |
| C2 | C3 | H36 | HZU | 124.5° | 122.2° |
| C3 | C2 | C1 | H3 | 94.5° | 63.5° |
| C4 | C5 | N1 | C2 | 12.0° | 31.1° |
| C4 | C5 | N1 | C6 | 119.9° | 119.6° |
| C4 | C5 | N1 | H34 | 115.7° | 116.1° |
| C4 | C5 | C6 | H34 | 120.2° | 117.5° |
| C4 | C5 | N1 | C25 | 170.0° | 152.5° |
| C4 | C5 | C6 | C7 | 143.5° | 117.5° |
| C4 | C5 | C6 | H33 | 36.5° | 62.6° |
| C5 | C4 | HZT | H35 | 125.5° | 122.7° |
| C5 | C4 | C3 | H36 | 64.6° | 98.3° |
| C5 | C4 | C3 | HZU | 172.2° | 139.5° |
| C2 | C1 | O2 | H3 | 180.0° | 179.9° |
| C1 | C2 | N1 | H37 | 124.6° | 121.0° |
| C1 | C2 | N1 | C5 | 98.3° | 137.4° |
| C1 | C2 | N1 | C25 | 83.8° | 45.8° |
| C1 | C2 | C3 | H36 | 171.0° | 124.1° |
| C1 | C2 | C3 | HZU | 47.9° | 1.9° |
| O2 | C1 | C2 | N1 | 26.1° | 125.4° |
| O2 | C1 | C2 | H37 | 150.0° | 4.3° |
| C2 | N1 | C5 | C25 | 178.0° | 176.4° |
| C2 | N1 | C5 | C6 | 131.9° | 150.7° |
| C2 | N1 | C25 | O7 | 4.1° | 17.2° |
| C2 | N1 | C25 | C21 | 178.4° | 162.8° |
| C2 | N1 | C5 | H34 | 103.7° | 85.0° |
| N1 | C2 | C3 | H36 | 71.3° | 116.1° |
| N1 | C2 | C3 | HZU | 165.5° | 121.7° |
| N1 | C2 | C1 | H3 | 153.9° | 54.7° |
| N1 | C5 | C6 | H34 | 123.7° | 124.2° |
| N1 | C5 | C6 | C7 | 27.4° | 0.7° |
| C5 | N1 | C25 | O7 | 178.3° | 158.8° |
| C5 | N1 | C25 | C21 | 0.8° | 21.3° |
| N1 | C5 | C6 | H33 | 152.6° | 179.2° |
| N1 | C5 | C4 | HZT | 77.3° | 150.5° |
| N1 | C5 | C4 | H35 | 158.8° | 86.8° |
| C5 | N1 | C2 | H37 | 137.2° | 101.6° |
| C6 | C5 | N1 | C25 | 50.1° | 32.9° |
| C5 | C6 | C7 | H33 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 2.2° |
| C5 | C6 | C7 | H32 | 179.6° | 177.8° |
| C6 | C5 | C4 | HZT | 45.4° | 84.2° |
| C6 | C5 | C4 | H35 | 78.6° | 38.5° |
| N1 | C25 | O7 | C21 | 177.5° | 179.9° |
| N1 | C25 | C21 | C8 | 73.5° | 37.4° |
| N1 | C25 | C21 | N2 | 170.1° | 159.4° |
| N1 | C25 | C21 | H31 | 45.5° | 80.8° |
| C25 | N1 | C5 | H34 | 74.3° | 91.4° |
| C25 | N1 | C2 | H37 | 40.7° | 75.1° |
| C6 | C7 | C8 | H32 | 180.0° | 180.0° |
| C6 | C7 | C8 | C21 | 25.5° | 40.3° |
| C6 | C7 | C8 | C23 | 135.2° | 159.2° |
| C6 | C7 | C8 | H30 | 98.7° | 79.4° |
| C7 | C6 | C5 | H34 | 96.3° | 125.0° |
| O7 | C25 | C21 | C8 | 103.9° | 142.5° |
| O7 | C25 | C21 | N2 | 12.5° | 20.5° |
| O7 | C25 | C21 | H31 | 137.1° | 99.3° |
| C25 | C21 | C8 | C7 | 76.5° | 66.1° |
| C25 | C21 | C8 | N2 | 124.2° | 128.8° |
| C25 | C21 | C8 | H31 | 120.0° | 118.2° |
| C25 | C21 | N2 | H31 | 125.4° | 119.8° |
| C25 | C21 | C8 | C23 | 164.4° | 168.0° |
| C25 | C21 | N2 | C22 | 128.0° | 166.8° |
| C25 | C21 | N2 | H1 | 112.7° | 73.3° |
| C25 | C21 | C8 | H30 | 48.6° | 53.7° |
| C7 | C8 | C21 | C23 | 119.0° | 125.9° |
| C7 | C8 | C21 | H30 | 125.1° | 119.8° |
| C7 | C8 | C21 | N2 | 159.3° | 165.1° |
| C7 | C8 | C23 | H30 | 126.9° | 121.5° |
| C7 | C8 | C23 | C22 | 172.8° | 147.9° |
| C7 | C8 | C23 | H28 | 69.0° | 29.1° |
| C7 | C8 | C23 | H29 | 54.8° | 93.4° |
| C7 | C8 | C21 | H31 | 43.5° | 52.0° |
| C8 | C7 | C6 | H33 | 179.6° | 177.8° |
| C8 | C21 | N2 | H31 | 115.8° | 113.0° |
| C21 | C8 | C23 | H30 | 115.7° | 114.3° |
| C8 | C21 | N2 | C22 | 9.2° | 39.5° |
| C21 | C8 | C23 | C22 | 55.5° | 23.6° |
| C8 | C21 | N2 | H1 | 128.5° | 159.5° |
| C21 | C8 | C23 | H28 | 173.6° | 95.2° |
| C21 | C8 | C23 | H29 | 62.6° | 142.3° |
| C21 | C8 | C7 | H32 | 154.5° | 139.6° |
| N2 | C21 | C8 | C23 | 40.3° | 39.3° |
| C21 | N2 | C22 | H1 | 119.3° | 120.0° |
| C21 | N2 | C22 | C23 | 25.3° | 24.3° |
| C21 | N2 | C22 | H27 | 144.0° | 95.0° |
| C21 | N2 | C22 | H26 | 93.4° | 143.9° |
| N2 | C21 | C8 | H30 | 75.6° | 75.0° |
| C8 | C23 | C22 | N2 | 50.5° | 0.2° |
| C8 | C23 | C22 | H28 | 118.1° | 118.8° |
| C8 | C23 | C22 | H29 | 118.1° | 118.8° |
| C8 | C23 | C22 | H27 | 169.1° | 119.6° |
| C8 | C23 | C22 | H26 | 68.2° | 119.2° |
| C8 | C23 | H28 | H29 | 125.4° | 122.6° |
| C23 | C8 | C21 | H31 | 75.6° | 73.8° |
| C23 | C8 | C7 | H32 | 44.8° | 20.7° |
| N2 | C22 | C23 | H27 | 118.7° | 119.3° |
| N2 | C22 | C23 | H26 | 118.7° | 119.5° |
| N2 | C22 | H27 | H26 | 123.7° | 121.1° |
| N2 | C22 | C23 | H28 | 168.5° | 118.5° |
| N2 | C22 | C23 | H29 | 67.7° | 119.0° |
| C22 | N2 | C21 | H31 | 106.6° | 73.5° |
| C23 | C22 | N2 | H1 | 94.0° | 144.2° |
| C23 | C22 | H27 | H26 | 123.8° | 121.4° |
| C22 | C23 | H28 | H29 | 125.4° | 122.5° |
| C22 | C23 | C8 | H30 | 60.2° | 90.7° |
| H1 | N2 | C22 | H27 | 24.7° | 24.9° |
| H1 | N2 | C22 | H26 | 147.3° | 96.2° |
| H1 | N2 | C21 | H31 | 12.7° | 46.5° |
| H27 | C22 | C23 | H28 | 72.8° | 0.8° |
| H27 | C22 | C23 | H29 | 51.0° | 121.6° |
| H26 | C22 | C23 | H28 | 49.9° | 122.0° |
| H26 | C22 | C23 | H29 | 173.7° | 0.4° |
| H28 | C23 | C8 | H30 | 57.9° | 150.5° |
| H29 | C23 | C8 | H30 | 178.3° | 28.1° |
| H30 | C8 | C21 | H31 | 168.6° | 171.9° |
| H30 | C8 | C7 | H32 | 81.3° | 100.6° |
| H32 | C7 | C6 | H33 | 0.4° | 2.2° |
| H33 | C6 | C5 | H34 | 83.6° | 55.0° |
| H34 | C5 | C4 | HZT | 166.7° | 33.9° |
| H34 | C5 | C4 | H35 | 42.7° | 156.6° |
| HZT | C4 | C3 | H36 | 177.4° | 20.3° |
| HZT | C4 | C3 | HZU | 54.2° | 101.9° |
| H35 | C4 | C3 | H36 | 53.4° | 143.1° |
| H35 | C4 | C3 | HZU | 69.8° | 20.9° |
| H36 | C3 | C2 | H37 | 45.4° | 3.5° |
| HZU | C3 | C2 | H37 | 77.8° | 118.7° |
| H37 | C2 | C1 | H3 | 30.0° | 175.8° |
