T98
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | H11A | sing | 1.09Å | 1.12Å | |
| C1 | H12A | sing | 1.09Å | 1.12Å | |
| C1 | H13 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | O1 | sing | 1.46Å | 1.47Å | |
| C2 | C16 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.48Å | 1.46Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | N1 | sing | 1.40Å | 1.38Å | |
| N1 | C9 | sing | 1.35Å | 1.37Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C9 | S1 | doub | 1.71Å | 1.63Å | |
| C9 | O1 | sing | 1.35Å | 1.34Å | |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | N2 | sing | 1.37Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | N2 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C15 | sing | 1.43Å | 1.41Å | |
| N2 | C14 | sing | 1.47Å | 1.48Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C14 | H143 | sing | 1.09Å | 1.12Å | |
| C15 | N3 | trip | 1.14Å | 1.15Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C16 | H163 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11A | 108.1° | 109.5° |
| C2 | C1 | H12A | 112.7° | 109.5° |
| C2 | C1 | H13 | 112.7° | 109.5° |
| C1 | C2 | C3 | 108.1° | 109.7° |
| C1 | C2 | O1 | 97.7° | 109.7° |
| C1 | C2 | C16 | 112.6° | 109.7° |
| H11A | C1 | H12A | 112.7° | 109.5° |
| H11A | C1 | H13 | 112.7° | 109.5° |
| H12A | C1 | H13 | 97.8° | 109.4° |
| C3 | C2 | O1 | 113.4° | 108.4° |
| C3 | C2 | C16 | 116.4° | 109.7° |
| C2 | C3 | C4 | 123.4° | 120.6° |
| C2 | C3 | C8 | 119.9° | 119.1° |
| O1 | C2 | C16 | 107.1° | 109.7° |
| C2 | O1 | C9 | 122.5° | 119.2° |
| C2 | C16 | H161 | 112.7° | 109.5° |
| C2 | C16 | H162 | 111.1° | 109.5° |
| C2 | C16 | H163 | 111.1° | 109.4° |
| C4 | C3 | C8 | 116.6° | 120.3° |
| C3 | C4 | C5 | 121.5° | 119.8° |
| C3 | C4 | H4 | 119.8° | 120.1° |
| C3 | C8 | C7 | 122.6° | 120.1° |
| C3 | C8 | N1 | 120.2° | 119.5° |
| C5 | C4 | H4 | 118.6° | 120.1° |
| C4 | C5 | C6 | 119.8° | 119.8° |
| C4 | C5 | C10 | 116.8° | 120.1° |
| C6 | C5 | C10 | 122.9° | 120.1° |
| C5 | C6 | C7 | 120.2° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C5 | C10 | C11 | 130.3° | 125.8° |
| C5 | C10 | N2 | 121.2° | 125.9° |
| C7 | C6 | H6 | 119.8° | 120.0° |
| C6 | C7 | C8 | 119.2° | 120.0° |
| C6 | C7 | H7 | 120.2° | 120.0° |
| C8 | C7 | H7 | 120.6° | 120.1° |
| C7 | C8 | N1 | 117.2° | 120.4° |
| C8 | N1 | C9 | 121.2° | 119.9° |
| C8 | N1 | HN1 | 119.9° | 120.0° |
| C9 | N1 | HN1 | 118.9° | 120.0° |
| N1 | C9 | S1 | 123.5° | 120.1° |
| N1 | C9 | O1 | 122.2° | 119.9° |
| S1 | C9 | O1 | 114.3° | 120.0° |
| C11 | C10 | N2 | 107.9° | 108.3° |
| C10 | C11 | C12 | 106.3° | 107.7° |
| C10 | C11 | H11 | 126.6° | 126.2° |
| C10 | N2 | C13 | 108.3° | 108.6° |
| C10 | N2 | C14 | 128.9° | 125.7° |
| C12 | C11 | H11 | 127.1° | 126.1° |
| C11 | C12 | C13 | 108.4° | 107.5° |
| C11 | C12 | H12 | 127.0° | 126.3° |
| C13 | C12 | H12 | 124.6° | 126.2° |
| C12 | C13 | N2 | 109.1° | 108.0° |
| C12 | C13 | C15 | 129.1° | 126.0° |
| N2 | C13 | C15 | 121.8° | 126.0° |
| C13 | N2 | C14 | 122.8° | 125.7° |
| C13 | C15 | N3 | 176.7° | 180.0° |
| N2 | C14 | H141 | 128.9° | 109.4° |
| N2 | C14 | H142 | 105.4° | 109.5° |
| N2 | C14 | H143 | 105.4° | 109.5° |
| H141 | C14 | H142 | 105.5° | 109.5° |
| H141 | C14 | H143 | 105.5° | 109.5° |
| H142 | C14 | H143 | 103.8° | 109.5° |
| H161 | C16 | H162 | 111.0° | 109.5° |
| H161 | C16 | H163 | 111.0° | 109.5° |
| H162 | C16 | H163 | 99.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11A | H12A | 125.2° | 120.0° |
| C2 | C1 | H11A | H13 | 125.3° | 120.0° |
| C2 | C1 | H12A | H13 | 118.6° | 119.9° |
| C1 | C2 | C3 | O1 | 107.2° | 119.7° |
| C1 | C2 | C3 | C16 | 127.9° | 120.5° |
| C1 | C2 | O1 | C16 | 116.6° | 120.5° |
| C1 | C2 | C3 | C4 | 76.0° | 33.3° |
| C1 | C2 | C3 | C8 | 101.0° | 147.0° |
| C1 | C2 | O1 | C9 | 105.1° | 163.1° |
| C1 | C2 | C16 | H161 | 180.0° | 179.5° |
| C1 | C2 | C16 | H162 | 54.8° | 59.4° |
| C1 | C2 | C16 | H163 | 54.8° | 60.5° |
| H11A | C1 | H12A | H13 | 118.6° | 120.0° |
| H11A | C1 | C2 | C3 | 180.0° | 178.9° |
| H11A | C1 | C2 | O1 | 62.2° | 60.0° |
| H11A | C1 | C2 | C16 | 50.0° | 60.6° |
| H12A | C1 | C2 | C3 | 54.8° | 61.0° |
| H12A | C1 | C2 | O1 | 172.5° | 180.0° |
| H12A | C1 | C2 | C16 | 75.2° | 59.5° |
| H13 | C1 | C2 | C3 | 54.7° | 58.9° |
| H13 | C1 | C2 | O1 | 63.0° | 60.0° |
| H13 | C1 | C2 | C16 | 175.3° | 179.4° |
| C3 | C2 | O1 | C16 | 129.8° | 119.7° |
| C2 | C3 | C4 | C8 | 177.1° | 179.8° |
| C2 | C3 | C4 | C5 | 179.4° | 179.8° |
| C2 | C3 | C4 | H4 | 0.6° | 0.1° |
| C2 | C3 | C8 | C7 | 177.3° | 179.9° |
| C2 | C3 | C8 | N1 | 2.3° | 0.3° |
| C3 | C2 | O1 | C9 | 8.5° | 43.4° |
| C3 | C2 | C16 | H161 | 54.4° | 59.0° |
| C3 | C2 | C16 | H162 | 70.9° | 61.1° |
| C3 | C2 | C16 | H163 | 179.6° | 179.0° |
| O1 | C2 | C3 | C4 | 176.9° | 153.0° |
| O1 | C2 | C3 | C8 | 6.1° | 27.2° |
| C2 | O1 | C9 | N1 | 6.9° | 31.8° |
| C2 | O1 | C9 | S1 | 173.1° | 148.1° |
| O1 | C2 | C16 | H161 | 73.7° | 60.0° |
| O1 | C2 | C16 | H162 | 161.1° | 180.0° |
| O1 | C2 | C16 | H163 | 51.5° | 60.0° |
| C16 | C2 | C3 | C4 | 51.9° | 87.3° |
| C16 | C2 | C3 | C8 | 131.1° | 92.5° |
| C16 | C2 | O1 | C9 | 138.3° | 76.3° |
| C2 | C16 | H161 | H162 | 125.3° | 120.0° |
| C2 | C16 | H161 | H163 | 125.3° | 120.0° |
| C2 | C16 | H162 | H163 | 117.0° | 119.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 3.9° | 0.5° |
| C3 | C4 | C5 | C10 | 176.7° | 179.7° |
| C4 | C3 | C8 | C7 | 0.1° | 0.1° |
| C4 | C3 | C8 | N1 | 179.4° | 180.0° |
| C8 | C3 | C4 | C5 | 2.3° | 0.4° |
| C8 | C3 | C4 | H4 | 177.7° | 179.8° |
| C3 | C8 | C7 | C6 | 0.5° | 0.1° |
| C3 | C8 | C7 | N1 | 179.6° | 179.9° |
| C3 | C8 | C7 | H7 | 179.6° | 179.9° |
| C3 | C8 | N1 | C9 | 0.1° | 15.5° |
| C3 | C8 | N1 | HN1 | 179.9° | 164.6° |
| C4 | C5 | C6 | C10 | 172.4° | 179.7° |
| C4 | C5 | C6 | C7 | 3.2° | 0.4° |
| C4 | C5 | C6 | H6 | 176.9° | 179.7° |
| C4 | C5 | C10 | C11 | 29.7° | 21.4° |
| C4 | C5 | C10 | N2 | 140.0° | 159.1° |
| H4 | C4 | C5 | C6 | 176.2° | 179.7° |
| H4 | C4 | C5 | C10 | 3.3° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.0° | 0.0° |
| C5 | C6 | C7 | H7 | 178.9° | 179.9° |
| C6 | C5 | C10 | C11 | 157.7° | 158.3° |
| C6 | C5 | C10 | N2 | 32.6° | 21.2° |
| C10 | C5 | C6 | C7 | 175.5° | 179.9° |
| C10 | C5 | C6 | H6 | 4.5° | 0.0° |
| C5 | C10 | C11 | N2 | 170.8° | 179.6° |
| C5 | C10 | C11 | C12 | 172.9° | 180.0° |
| C5 | C10 | C11 | H11 | 7.1° | 0.2° |
| C5 | C10 | N2 | C13 | 174.6° | 180.0° |
| C5 | C10 | N2 | C14 | 7.3° | 0.3° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | N1 | 179.9° | 179.8° |
| H6 | C6 | C7 | C8 | 179.0° | 180.0° |
| H6 | C6 | C7 | H7 | 1.1° | 0.1° |
| C7 | C8 | N1 | C9 | 179.7° | 164.4° |
| C7 | C8 | N1 | HN1 | 0.3° | 15.5° |
| H7 | C7 | C8 | N1 | 0.0° | 0.2° |
| C8 | N1 | C9 | HN1 | 180.0° | 179.9° |
| C8 | N1 | C9 | S1 | 177.8° | 180.0° |
| C8 | N1 | C9 | O1 | 2.2° | 0.0° |
| N1 | C9 | S1 | O1 | 180.0° | 180.0° |
| HN1 | N1 | C9 | S1 | 2.2° | 0.1° |
| HN1 | N1 | C9 | O1 | 177.8° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 0.7° | 0.3° |
| C10 | C11 | C12 | H12 | 179.3° | 179.8° |
| C11 | C10 | N2 | C13 | 2.8° | 0.4° |
| C11 | C10 | N2 | C14 | 179.1° | 179.9° |
| N2 | C10 | C11 | C12 | 2.1° | 0.4° |
| N2 | C10 | C11 | H11 | 177.9° | 179.8° |
| C10 | N2 | C13 | C12 | 2.4° | 0.3° |
| C10 | N2 | C13 | C14 | 178.3° | 179.7° |
| C10 | N2 | C13 | C15 | 177.6° | 179.7° |
| C10 | N2 | C14 | H141 | 180.0° | 84.5° |
| C10 | N2 | C14 | H142 | 54.7° | 35.5° |
| C10 | N2 | C14 | H143 | 54.7° | 155.5° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | N2 | 1.0° | 0.0° |
| C11 | C12 | C13 | C15 | 178.9° | 180.0° |
| H11 | C11 | C12 | C13 | 179.3° | 179.9° |
| H11 | C11 | C12 | H12 | 0.7° | 0.0° |
| C12 | C13 | N2 | C15 | 180.0° | 180.0° |
| C12 | C13 | N2 | C14 | 179.4° | 179.9° |
| C12 | C13 | C15 | N3 | 165.6° | 35.2° |
| H12 | C12 | C13 | N2 | 179.0° | 179.9° |
| H12 | C12 | C13 | C15 | 1.1° | 0.1° |
| C13 | N2 | C14 | H141 | 2.1° | 95.9° |
| C13 | N2 | C14 | H142 | 123.2° | 144.1° |
| C13 | N2 | C14 | H143 | 127.4° | 24.0° |
| N2 | C13 | C15 | N3 | 14.5° | 144.8° |
| C15 | C13 | N2 | C14 | 0.7° | 0.1° |
| N2 | C14 | H141 | H142 | 125.2° | 120.0° |
| N2 | C14 | H141 | H143 | 125.3° | 120.0° |
| N2 | C14 | H142 | H143 | 110.6° | 120.0° |
| H141 | C14 | H142 | H143 | 110.7° | 120.0° |
| H161 | C16 | H162 | H163 | 116.8° | 120.0° |
