T8S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| N | C1 | sing | 1.47Å | 1.48Å | |
| N | C3 | sing | 1.46Å | 1.47Å | |
| C4 | N | sing | 1.35Å | 1.35Å | |
| C4 | O | doub | 1.21Å | 1.24Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C5 | sing | 1.53Å | 1.53Å | |
| C10 | N1 | sing | 1.35Å | 1.35Å | |
| C10 | O1 | doub | 1.21Å | 1.22Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 112.7° | 109.5° |
| C | C1 | N | 111.9° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C | C1 | H3 | 106.2° | 109.5° |
| C2 | C1 | N | 112.6° | 109.5° |
| C2 | C1 | H3 | 106.2° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C1 | N | C3 | 115.2° | 120.0° |
| C1 | N | C4 | 123.8° | 120.0° |
| N | C1 | H3 | 106.6° | 109.4° |
| C3 | N | C4 | 120.8° | 120.0° |
| N | C3 | H9 | 109.5° | 109.5° |
| N | C3 | H8 | 109.5° | 109.5° |
| N | C3 | H7 | 109.5° | 109.5° |
| N | C4 | O | 122.3° | 120.0° |
| N | C4 | C5 | 116.1° | 120.0° |
| O | C4 | C5 | 121.2° | 120.0° |
| C4 | C5 | C6 | 112.0° | 109.4° |
| C4 | C5 | C9 | 109.9° | 109.5° |
| C4 | C5 | H10 | 108.5° | 109.5° |
| C5 | C6 | C7 | 110.3° | 109.3° |
| C6 | C5 | C9 | 109.6° | 109.5° |
| C6 | C5 | H10 | 108.4° | 109.4° |
| C5 | C6 | H11 | 109.3° | 109.5° |
| C5 | C6 | H12 | 109.2° | 109.5° |
| C6 | C7 | N1 | 110.2° | 108.8° |
| C7 | C6 | H11 | 109.3° | 109.5° |
| C7 | C6 | H12 | 109.3° | 109.5° |
| C6 | C7 | H13 | 109.3° | 109.6° |
| C6 | C7 | H14 | 109.3° | 109.6° |
| C7 | N1 | C8 | 113.1° | 118.7° |
| C7 | N1 | C10 | 121.9° | 120.6° |
| N1 | C7 | H13 | 109.3° | 109.6° |
| N1 | C7 | H14 | 109.3° | 109.6° |
| N1 | C8 | C9 | 110.3° | 108.8° |
| C8 | N1 | C10 | 125.1° | 120.6° |
| N1 | C8 | H15 | 109.3° | 109.6° |
| N1 | C8 | H16 | 109.3° | 109.6° |
| C8 | C9 | C5 | 111.5° | 109.3° |
| C9 | C8 | H15 | 109.3° | 109.6° |
| C9 | C8 | H16 | 109.3° | 109.6° |
| C8 | C9 | H17 | 109.0° | 109.5° |
| C8 | C9 | H18 | 109.0° | 109.5° |
| C9 | C5 | H10 | 108.4° | 109.5° |
| C5 | C9 | H17 | 109.0° | 109.5° |
| C5 | C9 | H18 | 109.0° | 109.5° |
| N1 | C10 | O1 | 122.3° | 120.0° |
| N1 | C10 | C11 | 117.7° | 120.0° |
| O1 | C10 | C11 | 120.1° | 120.0° |
| C10 | C11 | H21 | 109.5° | 109.5° |
| C10 | C11 | H19 | 109.4° | 109.5° |
| C10 | C11 | H20 | 109.4° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.5° | 109.7° |
| H15 | C8 | H16 | 109.5° | 109.7° |
| H2 | C | H1 | 109.4° | 109.5° |
| H2 | C | H | 109.4° | 109.4° |
| H1 | C | H | 109.5° | 109.5° |
| H21 | C11 | H19 | 109.5° | 109.5° |
| H21 | C11 | H20 | 109.5° | 109.4° |
| H19 | C11 | H20 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H4 | C2 | H6 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H9 | C3 | H8 | 109.5° | 109.4° |
| H9 | C3 | H7 | 109.4° | 109.4° |
| H8 | C3 | H7 | 109.5° | 109.5° |
| H17 | C9 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | N | 127.8° | 120.0° |
| C | C1 | C2 | H3 | 115.9° | 120.0° |
| C | C1 | N | H3 | 115.7° | 120.0° |
| C | C1 | N | C3 | 72.2° | 60.0° |
| C | C1 | N | C4 | 102.8° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C | C1 | C2 | H4 | 180.0° | 60.0° |
| C | C1 | C2 | H5 | 60.0° | 180.0° |
| C | C1 | C2 | H6 | 60.0° | 60.0° |
| C2 | C1 | N | H3 | 116.1° | 120.0° |
| C2 | C1 | N | C3 | 159.6° | 60.0° |
| C2 | C1 | N | C4 | 25.3° | 120.0° |
| C2 | C1 | C | H2 | 180.0° | 60.0° |
| C2 | C1 | C | H1 | 60.0° | 60.0° |
| C2 | C1 | C | H | 60.0° | 180.0° |
| C1 | C2 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | H4 | H6 | 120.0° | 120.0° |
| C1 | C2 | H5 | H6 | 120.0° | 120.0° |
| C1 | N | C3 | C4 | 175.3° | 180.0° |
| C1 | N | C4 | O | 111.1° | 0.0° |
| C1 | N | C4 | C5 | 76.0° | 180.0° |
| N | C1 | C | H2 | 51.9° | 60.0° |
| N | C1 | C | H1 | 171.9° | 180.0° |
| N | C1 | C | H | 68.1° | 60.0° |
| N | C1 | C2 | H4 | 52.3° | 60.0° |
| N | C1 | C2 | H5 | 67.8° | 60.0° |
| N | C1 | C2 | H6 | 172.3° | 180.0° |
| C1 | N | C3 | H9 | 180.0° | 90.0° |
| C1 | N | C3 | H8 | 60.0° | 29.9° |
| C1 | N | C3 | H7 | 60.0° | 150.0° |
| C3 | N | C4 | O | 74.0° | 180.0° |
| C3 | N | C4 | C5 | 98.8° | 0.0° |
| C3 | N | C1 | H3 | 43.5° | 180.0° |
| N | C3 | H9 | H8 | 120.0° | 120.0° |
| N | C3 | H9 | H7 | 120.0° | 120.0° |
| N | C3 | H8 | H7 | 120.0° | 120.1° |
| N | C4 | O | C5 | 172.5° | 180.0° |
| N | C4 | C5 | C6 | 147.1° | 180.0° |
| N | C4 | C5 | C9 | 90.9° | 60.0° |
| N | C4 | C5 | H10 | 27.5° | 60.0° |
| C4 | N | C1 | H3 | 141.4° | 0.0° |
| C4 | N | C3 | H9 | 4.7° | 90.0° |
| C4 | N | C3 | H8 | 124.8° | 150.0° |
| C4 | N | C3 | H7 | 115.2° | 29.9° |
| O | C4 | C5 | C6 | 39.9° | 0.1° |
| O | C4 | C5 | C9 | 82.1° | 120.0° |
| O | C4 | C5 | H10 | 159.6° | 120.0° |
| C4 | C5 | C6 | C9 | 122.2° | 120.0° |
| C4 | C5 | C6 | H10 | 119.7° | 120.0° |
| C4 | C5 | C6 | C7 | 177.6° | 178.6° |
| C4 | C5 | C9 | C8 | 177.7° | 178.6° |
| C4 | C5 | C9 | H10 | 118.4° | 120.0° |
| C4 | C5 | C6 | H11 | 62.3° | 58.7° |
| C4 | C5 | C6 | H12 | 57.4° | 61.4° |
| C4 | C5 | C9 | H17 | 62.0° | 61.4° |
| C4 | C5 | C9 | H18 | 57.4° | 58.7° |
| C5 | C6 | C7 | H11 | 120.1° | 120.0° |
| C5 | C6 | C7 | H12 | 120.1° | 119.9° |
| C5 | C6 | C7 | N1 | 57.6° | 54.6° |
| C6 | C5 | C9 | C8 | 54.2° | 61.4° |
| C6 | C5 | C9 | H10 | 118.1° | 120.0° |
| C5 | C6 | H11 | H12 | 119.6° | 120.1° |
| C5 | C6 | C7 | H13 | 62.4° | 174.4° |
| C5 | C6 | C7 | H14 | 177.8° | 65.2° |
| C6 | C5 | C9 | H17 | 174.5° | 58.6° |
| C6 | C5 | C9 | H18 | 66.0° | 178.7° |
| C6 | C7 | N1 | H13 | 120.1° | 119.8° |
| C6 | C7 | N1 | H14 | 120.1° | 119.8° |
| C6 | C7 | N1 | C8 | 59.5° | 53.6° |
| C7 | C6 | C5 | C9 | 55.4° | 61.4° |
| C6 | C7 | N1 | C10 | 119.5° | 126.7° |
| C7 | C6 | C5 | H10 | 62.7° | 58.6° |
| C7 | C6 | H11 | H12 | 119.6° | 120.1° |
| C6 | C7 | H13 | H14 | 119.7° | 120.4° |
| C7 | N1 | C8 | C10 | 179.0° | 179.7° |
| C7 | N1 | C8 | C9 | 57.7° | 53.6° |
| C7 | N1 | C10 | O1 | 4.6° | 174.6° |
| C7 | N1 | C10 | C11 | 175.2° | 5.5° |
| N1 | C7 | C6 | H11 | 177.8° | 174.6° |
| N1 | C7 | C6 | H12 | 62.5° | 65.3° |
| N1 | C7 | H13 | H14 | 119.7° | 120.3° |
| C7 | N1 | C8 | H15 | 62.4° | 66.2° |
| C7 | N1 | C8 | H16 | 177.9° | 173.4° |
| N1 | C8 | C9 | H15 | 120.1° | 119.8° |
| N1 | C8 | C9 | H16 | 120.1° | 119.8° |
| N1 | C8 | C9 | C5 | 54.8° | 54.7° |
| C8 | N1 | C10 | O1 | 174.2° | 5.7° |
| C8 | N1 | C10 | C11 | 5.9° | 174.3° |
| C8 | N1 | C7 | H13 | 60.6° | 173.4° |
| C8 | N1 | C7 | H14 | 179.6° | 66.2° |
| N1 | C8 | H15 | H16 | 119.6° | 120.3° |
| N1 | C8 | C9 | H17 | 175.0° | 65.3° |
| N1 | C8 | C9 | H18 | 65.5° | 174.6° |
| C8 | C9 | C5 | H17 | 120.3° | 120.0° |
| C8 | C9 | C5 | H18 | 120.3° | 119.9° |
| C9 | C8 | N1 | C10 | 121.3° | 126.7° |
| C8 | C9 | C5 | H10 | 63.9° | 58.6° |
| C9 | C8 | H15 | H16 | 119.7° | 120.4° |
| C8 | C9 | H17 | H18 | 119.1° | 120.0° |
| C9 | C5 | C6 | H11 | 175.5° | 178.7° |
| C9 | C5 | C6 | H12 | 64.8° | 58.6° |
| C5 | C9 | C8 | H15 | 65.4° | 65.1° |
| C5 | C9 | C8 | H16 | 174.9° | 174.4° |
| C5 | C9 | H17 | H18 | 119.1° | 120.1° |
| N1 | C10 | O1 | C11 | 179.9° | 180.0° |
| C10 | N1 | C7 | H13 | 120.4° | 6.9° |
| C10 | N1 | C7 | H14 | 0.6° | 113.5° |
| C10 | N1 | C8 | H15 | 118.6° | 113.5° |
| C10 | N1 | C8 | H16 | 1.1° | 6.8° |
| N1 | C10 | C11 | H21 | 179.9° | 94.7° |
| N1 | C10 | C11 | H19 | 60.1° | 145.3° |
| N1 | C10 | C11 | H20 | 59.9° | 25.3° |
| O1 | C10 | C11 | H21 | 0.0° | 85.3° |
| O1 | C10 | C11 | H19 | 120.0° | 34.7° |
| O1 | C10 | C11 | H20 | 120.0° | 154.7° |
| C10 | C11 | H21 | H19 | 120.0° | 120.0° |
| C10 | C11 | H21 | H20 | 120.0° | 120.0° |
| C10 | C11 | H19 | H20 | 119.9° | 120.0° |
| H10 | C5 | C6 | H11 | 57.4° | 61.3° |
| H10 | C5 | C6 | H12 | 177.1° | 178.6° |
| H10 | C5 | C9 | H17 | 56.4° | 178.6° |
| H10 | C5 | C9 | H18 | 175.8° | 61.3° |
| H11 | C6 | C7 | H13 | 57.7° | 65.6° |
| H11 | C6 | C7 | H14 | 62.1° | 54.8° |
| H12 | C6 | C7 | H13 | 177.4° | 54.5° |
| H12 | C6 | C7 | H14 | 57.6° | 174.9° |
| H15 | C8 | C9 | H17 | 54.9° | 174.9° |
| H15 | C8 | C9 | H18 | 174.4° | 54.8° |
| H16 | C8 | C9 | H17 | 64.8° | 54.4° |
| H16 | C8 | C9 | H18 | 54.6° | 65.6° |
| H2 | C | H1 | H | 119.9° | 120.0° |
| H2 | C | C1 | H3 | 64.0° | 179.9° |
| H1 | C | C1 | H3 | 55.9° | 60.0° |
| H | C | C1 | H3 | 176.0° | 60.0° |
| H3 | C1 | C2 | H4 | 64.1° | 179.9° |
| H3 | C1 | C2 | H5 | 175.9° | 60.0° |
| H3 | C1 | C2 | H6 | 56.0° | 60.0° |
| H21 | C11 | H19 | H20 | 120.0° | 120.0° |
| H4 | C2 | H5 | H6 | 120.0° | 120.0° |
| H9 | C3 | H8 | H7 | 120.0° | 120.0° |
