X88
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.46Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.45Å | Aromatic |
| C3 | N11 | sing | 1.48Å | 1.36Å | |
| C4 | C5 | sing | 1.40Å | 1.46Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.40Å | 1.48Å | Aromatic |
| C5 | C8 | sing | 1.47Å | 1.40Å | |
| C6 | N7 | sing | 1.39Å | 1.34Å | |
| N7 | C14 | sing | 1.46Å | 1.48Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C8 | N9 | sing | 1.35Å | 1.37Å | |
| C8 | O10 | doub | 1.22Å | 1.35Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| N9 | HN9A | sing | 0.97Å | 1.00Å | |
| N11 | O12 | sing | 1.22Å | 1.35Å | |
| N11 | O13 | doub | 1.22Å | 1.22Å | |
| C14 | C18 | sing | 1.51Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | N16 | doub | 1.32Å | 1.38Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N16 | C17 | sing | 1.32Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.43Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | N19 | sing | 1.32Å | 1.39Å | Aromatic |
| N19 | C20 | doub | 1.32Å | 1.38Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 122.3° | 120.1° |
| C2 | C1 | H1 | 118.9° | 120.0° |
| C1 | C2 | C3 | 121.6° | 120.4° |
| C1 | C2 | H2 | 119.2° | 119.8° |
| C6 | C1 | H1 | 118.9° | 120.0° |
| C1 | C6 | C5 | 117.5° | 119.6° |
| C1 | C6 | N7 | 121.9° | 120.1° |
| C3 | C2 | H2 | 119.2° | 119.8° |
| C2 | C3 | C4 | 117.4° | 120.4° |
| C2 | C3 | N11 | 121.4° | 119.8° |
| C4 | C3 | N11 | 121.2° | 119.8° |
| C3 | C4 | C5 | 123.2° | 119.9° |
| C3 | C4 | H4 | 118.4° | 120.1° |
| C3 | N11 | O12 | 121.8° | 120.0° |
| C3 | N11 | O13 | 121.6° | 120.0° |
| C5 | C4 | H4 | 118.4° | 120.1° |
| C4 | C5 | C6 | 118.1° | 119.6° |
| C4 | C5 | C8 | 118.4° | 120.2° |
| C6 | C5 | C8 | 123.4° | 120.2° |
| C5 | C6 | N7 | 120.6° | 120.2° |
| C5 | C8 | N9 | 122.9° | 120.0° |
| C5 | C8 | O10 | 120.6° | 120.0° |
| C6 | N7 | C14 | 127.4° | 120.0° |
| C6 | N7 | HN7 | 103.9° | 119.9° |
| C14 | N7 | HN7 | 103.9° | 120.0° |
| N7 | C14 | C18 | 114.0° | 109.5° |
| N7 | C14 | H14 | 108.0° | 109.4° |
| N7 | C14 | H14A | 108.0° | 109.5° |
| N9 | C8 | O10 | 116.4° | 120.0° |
| C8 | N9 | HN9 | 120.0° | 120.0° |
| C8 | N9 | HN9A | 120.0° | 120.0° |
| HN9 | N9 | HN9A | 120.0° | 119.9° |
| O12 | N11 | O13 | 116.6° | 120.0° |
| C18 | C14 | H14 | 108.0° | 109.5° |
| C18 | C14 | H14A | 108.0° | 109.5° |
| C14 | C18 | C17 | 122.6° | 120.0° |
| C14 | C18 | N19 | 119.5° | 120.0° |
| H14 | C14 | H14A | 110.9° | 109.4° |
| N16 | C15 | C20 | 119.0° | 120.0° |
| N16 | C15 | H15 | 120.5° | 120.0° |
| C15 | N16 | C17 | 122.7° | 120.0° |
| C20 | C15 | H15 | 120.5° | 120.0° |
| C15 | C20 | N19 | 118.8° | 120.0° |
| C15 | C20 | H20 | 120.6° | 120.0° |
| N16 | C17 | C18 | 118.9° | 120.0° |
| N16 | C17 | H17 | 120.5° | 120.0° |
| C18 | C17 | H17 | 120.6° | 120.0° |
| C17 | C18 | N19 | 117.9° | 120.0° |
| C18 | N19 | C20 | 122.7° | 120.0° |
| N19 | C20 | H20 | 120.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C1 | C2 | C3 | N11 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | N7 | 179.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | N7 | 179.4° | 180.0° |
| C1 | C6 | C5 | C8 | 178.4° | 179.9° |
| C1 | C6 | N7 | C14 | 0.1° | 5.6° |
| C1 | C6 | N7 | HN7 | 119.9° | 174.5° |
| H1 | C1 | C2 | C3 | 180.0° | 179.7° |
| H1 | C1 | C2 | H2 | 0.0° | 0.3° |
| H1 | C1 | C6 | C5 | 179.7° | 179.7° |
| H1 | C1 | C6 | N7 | 1.0° | 0.3° |
| C2 | C3 | C4 | N11 | 179.9° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| C2 | C3 | N11 | O12 | 179.8° | 0.1° |
| C2 | C3 | N11 | O13 | 0.2° | 180.0° |
| H2 | C2 | C3 | C4 | 179.8° | 179.9° |
| H2 | C2 | C3 | N11 | 0.3° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | C8 | 178.3° | 180.0° |
| C4 | C3 | N11 | O12 | 0.1° | 180.0° |
| C4 | C3 | N11 | O13 | 180.0° | 0.1° |
| N11 | C3 | C4 | C5 | 179.7° | 180.0° |
| N11 | C3 | C4 | H4 | 0.3° | 0.0° |
| C3 | N11 | O12 | O13 | 179.9° | 179.9° |
| C4 | C5 | C6 | C8 | 178.1° | 179.9° |
| C4 | C5 | C6 | N7 | 179.0° | 180.0° |
| C4 | C5 | C8 | N9 | 26.4° | 5.9° |
| C4 | C5 | C8 | O10 | 154.6° | 174.1° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| H4 | C4 | C5 | C8 | 1.7° | 0.0° |
| C5 | C6 | N7 | C14 | 179.2° | 174.4° |
| C5 | C6 | N7 | HN7 | 60.8° | 5.6° |
| C6 | C5 | C8 | N9 | 151.6° | 174.1° |
| C6 | C5 | C8 | O10 | 27.3° | 5.9° |
| C8 | C5 | C6 | N7 | 0.9° | 0.1° |
| C5 | C8 | N9 | O10 | 179.0° | 180.0° |
| C5 | C8 | N9 | HN9 | 179.0° | 0.0° |
| C5 | C8 | N9 | HN9A | 1.0° | 180.0° |
| C6 | N7 | C14 | HN7 | 120.0° | 180.0° |
| C6 | N7 | C14 | C18 | 86.3° | 180.0° |
| C6 | N7 | C14 | H14 | 153.8° | 60.0° |
| C6 | N7 | C14 | H14A | 33.7° | 60.0° |
| N7 | C14 | C18 | H14 | 120.0° | 120.0° |
| N7 | C14 | C18 | H14A | 120.0° | 120.0° |
| N7 | C14 | H14 | H14A | 118.2° | 120.0° |
| N7 | C14 | C18 | C17 | 19.3° | 95.0° |
| N7 | C14 | C18 | N19 | 160.7° | 85.0° |
| HN7 | N7 | C14 | C18 | 33.7° | 0.0° |
| HN7 | N7 | C14 | H14 | 86.2° | 120.0° |
| HN7 | N7 | C14 | H14A | 153.7° | 120.0° |
| C8 | N9 | HN9 | HN9A | 180.0° | 180.0° |
| O10 | C8 | N9 | HN9 | 0.0° | 180.0° |
| O10 | C8 | N9 | HN9A | 180.0° | 0.0° |
| C18 | C14 | H14 | H14A | 118.1° | 120.0° |
| C14 | C18 | C17 | N16 | 179.9° | 180.0° |
| C14 | C18 | C17 | N19 | 180.0° | 180.0° |
| C14 | C18 | C17 | H17 | 0.1° | 0.0° |
| C14 | C18 | N19 | C20 | 180.0° | 180.0° |
| H14 | C14 | C18 | C17 | 100.7° | 25.0° |
| H14 | C14 | C18 | N19 | 79.3° | 155.0° |
| H14A | C14 | C18 | C17 | 139.3° | 145.0° |
| H14A | C14 | C18 | N19 | 40.7° | 35.0° |
| N16 | C15 | C20 | H15 | 180.0° | 179.8° |
| C15 | N16 | C17 | C18 | 0.1° | 0.0° |
| C15 | N16 | C17 | H17 | 179.9° | 180.0° |
| N16 | C15 | C20 | N19 | 0.0° | 0.0° |
| N16 | C15 | C20 | H20 | 180.0° | 180.0° |
| C20 | C15 | N16 | C17 | 0.1° | 0.0° |
| C15 | C20 | N19 | C18 | 0.0° | 0.0° |
| C15 | C20 | N19 | H20 | 180.0° | 180.0° |
| H15 | C15 | N16 | C17 | 180.0° | 179.8° |
| H15 | C15 | C20 | N19 | 180.0° | 179.8° |
| H15 | C15 | C20 | H20 | 0.0° | 0.3° |
| N16 | C17 | C18 | H17 | 180.0° | 180.0° |
| N16 | C17 | C18 | N19 | 0.1° | 0.0° |
| C17 | C18 | N19 | C20 | 0.1° | 0.0° |
| H17 | C17 | C18 | N19 | 179.9° | 180.0° |
| C18 | N19 | C20 | H20 | 179.9° | 180.0° |
