E89
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C7 | sing | 1.47Å | 1.53Å | Aromatic |
| C3 | C4 | doub | 1.42Å | 1.44Å | Aromatic |
| C7 | O24 | doub | 1.22Å | 1.22Å | |
| C7 | N8 | sing | 1.35Å | 1.38Å | Aromatic |
| N8 | C9 | sing | 1.37Å | 1.37Å | Aromatic |
| N8 | HN8 | sing | 0.97Å | 1.02Å | |
| C9 | N25 | sing | 1.37Å | 1.34Å | |
| C9 | N10 | doub | 1.31Å | 1.29Å | Aromatic |
| N25 | H251 | sing | 0.97Å | 1.02Å | |
| N25 | H252 | sing | 0.97Å | 1.02Å | |
| N10 | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | C14 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C16 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.43Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C20 | C19 | sing | 1.39Å | 1.44Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C19 | O22 | sing | 1.36Å | 1.42Å | |
| C19 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| O22 | C23 | sing | 1.43Å | 1.45Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C23 | H232 | sing | 1.09Å | 1.12Å | |
| C23 | H233 | sing | 1.09Å | 1.12Å | |
| C18 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C6 | N13 | sing | 1.36Å | 1.35Å | Aromatic |
| C6 | C1 | sing | 1.41Å | 1.40Å | Aromatic |
| N13 | C12 | doub | 1.30Å | 1.28Å | Aromatic |
| C12 | N11 | sing | 1.36Å | 1.35Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| N11 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| N11 | H11 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 114.4° | 119.6° |
| C3 | C2 | H2 | 123.0° | 120.3° |
| C2 | C3 | C7 | 121.7° | 121.5° |
| C2 | C3 | C4 | 122.7° | 120.4° |
| C1 | C2 | H2 | 122.6° | 120.2° |
| C2 | C1 | C6 | 123.5° | 120.5° |
| C2 | C1 | N11 | 127.3° | 133.6° |
| C7 | C3 | C4 | 115.6° | 118.1° |
| C3 | C7 | O24 | 119.5° | 121.2° |
| C3 | C7 | N8 | 117.5° | 117.6° |
| C3 | C4 | N10 | 119.3° | 119.0° |
| C3 | C4 | C5 | 121.5° | 119.8° |
| O24 | C7 | N8 | 123.0° | 121.2° |
| C7 | N8 | C9 | 121.3° | 120.6° |
| C7 | N8 | HN8 | 119.8° | 119.7° |
| C9 | N8 | HN8 | 118.9° | 119.7° |
| N8 | C9 | N25 | 117.4° | 118.4° |
| N8 | C9 | N10 | 122.3° | 123.1° |
| N25 | C9 | N10 | 120.3° | 118.4° |
| C9 | N25 | H251 | 109.4° | 120.0° |
| C9 | N25 | H252 | 117.4° | 120.0° |
| C9 | N10 | C4 | 124.1° | 121.5° |
| H251 | N25 | H252 | 109.4° | 120.0° |
| N10 | C4 | C5 | 119.3° | 121.2° |
| C4 | C5 | C14 | 121.6° | 120.2° |
| C4 | C5 | C6 | 114.9° | 119.6° |
| C14 | C5 | C6 | 123.4° | 120.2° |
| C5 | C14 | C15 | 110.2° | 109.5° |
| C5 | C14 | H141 | 112.0° | 109.5° |
| C5 | C14 | H142 | 111.9° | 109.6° |
| C5 | C6 | N13 | 133.2° | 133.0° |
| C5 | C6 | C1 | 123.0° | 120.2° |
| C15 | C14 | H141 | 112.0° | 109.4° |
| C15 | C14 | H142 | 112.0° | 109.5° |
| C14 | C15 | C16 | 112.1° | 109.5° |
| C14 | C15 | H151 | 111.3° | 109.4° |
| C14 | C15 | H152 | 111.2° | 109.5° |
| H141 | C14 | H142 | 98.5° | 109.4° |
| C16 | C15 | H151 | 111.2° | 109.5° |
| C16 | C15 | H152 | 111.3° | 109.5° |
| C15 | C16 | C21 | 121.5° | 119.9° |
| C15 | C16 | C17 | 119.3° | 120.0° |
| H151 | C15 | H152 | 99.1° | 109.4° |
| C21 | C16 | C17 | 119.2° | 120.1° |
| C16 | C21 | C20 | 120.6° | 120.0° |
| C16 | C21 | H21 | 119.9° | 120.0° |
| C16 | C17 | C18 | 120.6° | 120.1° |
| C16 | C17 | H17 | 119.8° | 120.0° |
| C20 | C21 | H21 | 119.5° | 120.0° |
| C21 | C20 | C19 | 120.3° | 120.0° |
| C21 | C20 | H20 | 119.0° | 120.0° |
| C19 | C20 | H20 | 120.7° | 120.0° |
| C20 | C19 | O22 | 122.5° | 120.1° |
| C20 | C19 | C18 | 118.9° | 119.8° |
| O22 | C19 | C18 | 118.5° | 120.1° |
| C19 | O22 | C23 | 114.5° | 106.8° |
| C19 | C18 | C17 | 120.4° | 120.0° |
| C19 | C18 | H18 | 119.7° | 120.0° |
| O22 | C23 | H231 | 110.4° | 109.5° |
| O22 | C23 | H232 | 114.5° | 109.5° |
| O22 | C23 | H233 | 110.4° | 109.4° |
| H231 | C23 | H232 | 110.4° | 109.5° |
| H231 | C23 | H233 | 99.9° | 109.5° |
| H232 | C23 | H233 | 110.4° | 109.4° |
| C17 | C18 | H18 | 119.9° | 120.0° |
| C18 | C17 | H17 | 119.7° | 119.9° |
| N13 | C6 | C1 | 103.8° | 106.8° |
| C6 | N13 | C12 | 111.8° | 109.8° |
| C6 | C1 | N11 | 109.3° | 105.9° |
| N13 | C12 | N11 | 112.5° | 110.3° |
| N13 | C12 | H12 | 121.3° | 124.9° |
| N11 | C12 | H12 | 126.2° | 124.8° |
| C12 | N11 | C1 | 102.7° | 107.2° |
| C12 | N11 | H11 | 127.1° | 126.4° |
| C1 | N11 | H11 | 130.2° | 126.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C7 | C4 | 179.9° | 179.8° |
| C2 | C3 | C7 | O24 | 0.2° | 0.0° |
| C2 | C3 | C7 | N8 | 179.6° | 180.0° |
| C2 | C3 | C4 | N10 | 179.7° | 179.7° |
| C2 | C3 | C4 | C5 | 0.2° | 0.5° |
| C3 | C2 | C1 | C6 | 0.3° | 0.1° |
| C3 | C2 | C1 | N11 | 179.5° | 180.0° |
| C1 | C2 | C3 | C7 | 179.6° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.2° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C2 | C1 | C6 | N13 | 179.9° | 180.0° |
| C2 | C1 | C6 | N11 | 179.8° | 179.9° |
| C2 | C1 | N11 | C12 | 179.8° | 179.9° |
| C2 | C1 | N11 | H11 | 0.1° | 0.0° |
| H2 | C2 | C3 | C7 | 0.3° | 0.0° |
| H2 | C2 | C3 | C4 | 179.8° | 179.8° |
| H2 | C2 | C1 | C6 | 179.7° | 179.9° |
| H2 | C2 | C1 | N11 | 0.5° | 0.0° |
| C3 | C7 | O24 | N8 | 179.8° | 180.0° |
| C3 | C7 | N8 | C9 | 0.1° | 0.0° |
| C3 | C7 | N8 | HN8 | 179.9° | 180.0° |
| C7 | C3 | C4 | N10 | 0.2° | 0.5° |
| C7 | C3 | C4 | C5 | 180.0° | 179.7° |
| C4 | C3 | C7 | O24 | 179.9° | 179.8° |
| C4 | C3 | C7 | N8 | 0.3° | 0.2° |
| C3 | C4 | N10 | C9 | 0.1° | 0.6° |
| C3 | C4 | N10 | C5 | 179.8° | 179.2° |
| C3 | C4 | C5 | C14 | 179.8° | 179.8° |
| C3 | C4 | C5 | C6 | 0.5° | 0.5° |
| O24 | C7 | N8 | C9 | 179.8° | 179.9° |
| O24 | C7 | N8 | HN8 | 0.2° | 0.0° |
| C7 | N8 | C9 | HN8 | 180.0° | 179.9° |
| C7 | N8 | C9 | N25 | 179.8° | 180.0° |
| C7 | N8 | C9 | N10 | 0.3° | 0.0° |
| N8 | C9 | N25 | N10 | 179.9° | 179.9° |
| N8 | C9 | N25 | H251 | 54.7° | 180.0° |
| N8 | C9 | N25 | H252 | 180.0° | 0.0° |
| N8 | C9 | N10 | C4 | 0.4° | 0.3° |
| HN8 | N8 | C9 | N25 | 0.2° | 0.1° |
| HN8 | N8 | C9 | N10 | 179.7° | 180.0° |
| C9 | N25 | H251 | H252 | 129.8° | 180.0° |
| N25 | C9 | N10 | C4 | 179.7° | 179.7° |
| N10 | C9 | N25 | H251 | 125.3° | 0.0° |
| N10 | C9 | N25 | H252 | 0.0° | 180.0° |
| C9 | N10 | C4 | C5 | 179.7° | 179.7° |
| N10 | C4 | C5 | C14 | 0.4° | 0.6° |
| N10 | C4 | C5 | C6 | 179.3° | 179.7° |
| C4 | C5 | C14 | C6 | 179.7° | 179.7° |
| C4 | C5 | C14 | C15 | 98.1° | 90.3° |
| C4 | C5 | C14 | H141 | 136.6° | 149.7° |
| C4 | C5 | C14 | H142 | 27.1° | 29.8° |
| C4 | C5 | C6 | N13 | 179.5° | 179.7° |
| C4 | C5 | C6 | C1 | 0.4° | 0.2° |
| C5 | C14 | C15 | H141 | 125.3° | 120.0° |
| C5 | C14 | C15 | H142 | 125.2° | 120.1° |
| C5 | C14 | H141 | H142 | 117.8° | 120.1° |
| C5 | C14 | C15 | C16 | 175.9° | 180.0° |
| C5 | C14 | C15 | H151 | 50.6° | 60.0° |
| C5 | C14 | C15 | H152 | 58.9° | 59.9° |
| C14 | C5 | C6 | N13 | 0.2° | 0.0° |
| C14 | C5 | C6 | C1 | 179.9° | 180.0° |
| C6 | C5 | C14 | C15 | 82.2° | 89.9° |
| C6 | C5 | C14 | H141 | 43.1° | 30.0° |
| C6 | C5 | C14 | H142 | 152.6° | 150.0° |
| C5 | C6 | N13 | C1 | 180.0° | 179.9° |
| C5 | C6 | N13 | C12 | 179.8° | 180.0° |
| C5 | C6 | C1 | N11 | 179.9° | 180.0° |
| C15 | C14 | H141 | H142 | 117.9° | 119.9° |
| C14 | C15 | C16 | H151 | 125.3° | 120.0° |
| C14 | C15 | C16 | H152 | 125.2° | 120.1° |
| C14 | C15 | H151 | H152 | 117.1° | 120.0° |
| C14 | C15 | C16 | C21 | 49.0° | 90.0° |
| C14 | C15 | C16 | C17 | 131.2° | 90.0° |
| H141 | C14 | C15 | C16 | 58.8° | 60.0° |
| H141 | C14 | C15 | H151 | 175.9° | 180.0° |
| H141 | C14 | C15 | H152 | 66.4° | 60.0° |
| H142 | C14 | C15 | C16 | 50.6° | 59.9° |
| H142 | C14 | C15 | H151 | 74.6° | 60.1° |
| H142 | C14 | C15 | H152 | 175.9° | 179.9° |
| C16 | C15 | H151 | H152 | 117.2° | 120.0° |
| C15 | C16 | C21 | C17 | 179.8° | 180.0° |
| C15 | C16 | C21 | C20 | 179.9° | 180.0° |
| C15 | C16 | C21 | H21 | 0.1° | 0.0° |
| C15 | C16 | C17 | C18 | 179.8° | 179.7° |
| C15 | C16 | C17 | H17 | 0.1° | 0.0° |
| H151 | C15 | C16 | C21 | 174.3° | 150.0° |
| H151 | C15 | C16 | C17 | 5.9° | 30.0° |
| H152 | C15 | C16 | C21 | 76.2° | 30.0° |
| H152 | C15 | C16 | C17 | 103.6° | 150.0° |
| C16 | C21 | C20 | H21 | 180.0° | 180.0° |
| C16 | C21 | C20 | C19 | 0.1° | 0.0° |
| C16 | C21 | C20 | H20 | 179.9° | 180.0° |
| C21 | C16 | C17 | C18 | 0.1° | 0.2° |
| C21 | C16 | C17 | H17 | 179.9° | 180.0° |
| C17 | C16 | C21 | C20 | 0.1° | 0.0° |
| C17 | C16 | C21 | H21 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.5° |
| C16 | C17 | C18 | H17 | 180.0° | 179.7° |
| C16 | C17 | C18 | H18 | 180.0° | 179.9° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C21 | C20 | C19 | O22 | 179.9° | 180.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.2° |
| H21 | C21 | C20 | C19 | 179.9° | 180.0° |
| H21 | C21 | C20 | H20 | 0.1° | 0.0° |
| C20 | C19 | O22 | C18 | 179.8° | 179.8° |
| C20 | C19 | O22 | C23 | 16.3° | 180.0° |
| C20 | C19 | C18 | C17 | 0.0° | 0.5° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| H20 | C20 | C19 | O22 | 0.1° | 0.1° |
| H20 | C20 | C19 | C18 | 180.0° | 179.8° |
| C19 | O22 | C23 | H231 | 54.7° | 180.0° |
| C19 | O22 | C23 | H232 | 180.0° | 60.0° |
| C19 | O22 | C23 | H233 | 54.7° | 59.9° |
| O22 | C19 | C18 | C17 | 179.8° | 179.7° |
| O22 | C19 | C18 | H18 | 0.2° | 0.1° |
| C18 | C19 | O22 | C23 | 163.9° | 0.2° |
| C19 | C18 | C17 | H18 | 180.0° | 179.6° |
| C19 | C18 | C17 | H17 | 180.0° | 179.8° |
| O22 | C23 | H231 | H232 | 127.5° | 120.0° |
| O22 | C23 | H231 | H233 | 116.2° | 120.0° |
| O22 | C23 | H232 | H233 | 125.3° | 119.9° |
| H231 | C23 | H232 | H233 | 109.5° | 120.1° |
| H18 | C18 | C17 | H17 | 0.0° | 0.2° |
| C6 | N13 | C12 | N11 | 0.2° | 0.1° |
| C6 | N13 | C12 | H12 | 179.8° | 180.0° |
| N13 | C6 | C1 | N11 | 0.1° | 0.0° |
| C1 | C6 | N13 | C12 | 0.2° | 0.0° |
| C6 | C1 | N11 | C12 | 0.0° | 0.0° |
| C6 | C1 | N11 | H11 | 180.0° | 180.0° |
| N13 | C12 | N11 | H12 | 180.0° | 179.9° |
| N13 | C12 | N11 | C1 | 0.1° | 0.0° |
| N13 | C12 | N11 | H11 | 179.9° | 180.0° |
| C12 | N11 | C1 | H11 | 180.0° | 180.0° |
| H12 | C12 | N11 | C1 | 179.9° | 180.0° |
| H12 | C12 | N11 | H11 | 0.0° | 0.0° |
