15X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C16 | sing | 1.48Å | 1.48Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | N47 | sing | 1.48Å | 1.41Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.49Å | Aromatic |
| C14 | C26 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | doub | 1.39Å | 1.48Å | Aromatic |
| C15 | F59 | sing | 1.35Å | 1.35Å | |
| C16 | C17 | sing | 1.40Å | 1.48Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | O43 | sing | 1.36Å | 1.37Å | |
| C26 | C28 | sing | 1.51Å | 1.51Å | |
| C28 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | C32 | doub | 1.39Å | 1.40Å | Aromatic |
| C32 | C33 | sing | 1.39Å | 1.40Å | Aromatic |
| C32 | N51 | sing | 1.40Å | 1.37Å | |
| C33 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C43 | O43 | sing | 1.43Å | 1.43Å | |
| N47 | O49 | sing | 1.22Å | 1.23Å | |
| N47 | O51 | doub | 1.22Å | 1.40Å | |
| N51 | C53 | sing | 1.35Å | 1.35Å | |
| C53 | N55 | sing | 1.35Å | 1.34Å | |
| C53 | O57 | doub | 1.22Å | 1.22Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| C43 | H43B | sing | 1.09Å | 1.10Å | |
| N51 | HN51 | sing | 0.97Å | 1.00Å | |
| N55 | HN55 | sing | 0.97Å | 1.00Å | |
| N55 | HN5A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.2° | 119.7° |
| C2 | C1 | C16 | 118.9° | 120.1° |
| C1 | C2 | C3 | 120.8° | 119.9° |
| C1 | C2 | H2 | 119.6° | 120.0° |
| C6 | C1 | C16 | 120.9° | 120.1° |
| C1 | C6 | C5 | 119.3° | 119.9° |
| C1 | C6 | H6 | 120.4° | 120.0° |
| C1 | C16 | C15 | 117.2° | 120.2° |
| C1 | C16 | C17 | 124.2° | 120.2° |
| C2 | C3 | C4 | 118.8° | 120.1° |
| C2 | C3 | N47 | 120.0° | 119.9° |
| C3 | C2 | H2 | 119.6° | 120.1° |
| C4 | C3 | N47 | 121.2° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.3° |
| C3 | C4 | H4 | 119.8° | 119.9° |
| C3 | N47 | O49 | 120.9° | 120.1° |
| C3 | N47 | O51 | 120.2° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.1° |
| C5 | C4 | H4 | 119.8° | 119.8° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C6 | C5 | H5 | 119.8° | 119.9° |
| C5 | C6 | H6 | 120.3° | 120.1° |
| C14 | C13 | C18 | 122.6° | 120.4° |
| C13 | C14 | C15 | 118.6° | 120.2° |
| C13 | C14 | C26 | 120.9° | 119.9° |
| C14 | C13 | H13 | 118.7° | 119.8° |
| C13 | C18 | C17 | 122.6° | 120.1° |
| C18 | C13 | H13 | 118.7° | 119.8° |
| C13 | C18 | H18 | 118.7° | 120.0° |
| C15 | C14 | C26 | 120.5° | 119.9° |
| C14 | C15 | C16 | 119.0° | 119.9° |
| C14 | C15 | F59 | 122.1° | 120.0° |
| C14 | C26 | C28 | 110.0° | 109.4° |
| C14 | C26 | H26 | 109.3° | 109.4° |
| C14 | C26 | H26A | 109.3° | 109.4° |
| C16 | C15 | F59 | 118.9° | 120.1° |
| C15 | C16 | C17 | 118.7° | 119.7° |
| C16 | C17 | C18 | 118.6° | 119.8° |
| C16 | C17 | O43 | 119.0° | 120.1° |
| C18 | C17 | O43 | 122.4° | 120.1° |
| C17 | C18 | H18 | 118.7° | 120.0° |
| C17 | O43 | C43 | 122.3° | 117.0° |
| C26 | C28 | C30 | 121.3° | 120.0° |
| C26 | C28 | C34 | 119.5° | 119.9° |
| C28 | C26 | H26 | 109.3° | 109.5° |
| C28 | C26 | H26A | 109.3° | 109.5° |
| C30 | C28 | C34 | 119.3° | 120.1° |
| C28 | C30 | C31 | 120.8° | 120.1° |
| C28 | C30 | H30 | 119.6° | 120.0° |
| C28 | C34 | C33 | 119.6° | 120.1° |
| C28 | C34 | H34 | 120.2° | 120.0° |
| C30 | C31 | C32 | 120.5° | 120.0° |
| C31 | C30 | H30 | 119.6° | 120.0° |
| C30 | C31 | H31 | 119.7° | 120.0° |
| C31 | C32 | C33 | 117.6° | 119.8° |
| C31 | C32 | N51 | 127.5° | 120.1° |
| C32 | C31 | H31 | 119.7° | 120.0° |
| C33 | C32 | N51 | 114.8° | 120.1° |
| C32 | C33 | C34 | 122.2° | 120.0° |
| C32 | C33 | H33 | 118.9° | 120.0° |
| C32 | N51 | C53 | 131.3° | 120.0° |
| C32 | N51 | HN51 | 114.3° | 119.9° |
| C34 | C33 | H33 | 118.9° | 120.1° |
| C33 | C34 | H34 | 120.2° | 120.0° |
| O43 | C43 | H43 | 109.5° | 109.5° |
| O43 | C43 | H43A | 109.5° | 109.5° |
| O43 | C43 | H43B | 109.5° | 109.5° |
| O49 | N47 | O51 | 118.9° | 120.0° |
| N51 | C53 | N55 | 127.8° | 120.0° |
| N51 | C53 | O57 | 115.4° | 120.0° |
| C53 | N51 | HN51 | 114.3° | 120.1° |
| N55 | C53 | O57 | 116.8° | 120.1° |
| C53 | N55 | HN55 | 120.0° | 120.0° |
| C53 | N55 | HN5A | 120.0° | 119.9° |
| H26 | C26 | H26A | 109.6° | 109.5° |
| H43 | C43 | H43A | 109.5° | 109.4° |
| H43 | C43 | H43B | 109.4° | 109.4° |
| H43A | C43 | H43B | 109.5° | 109.5° |
| HN55 | N55 | HN5A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C16 | 177.2° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | N47 | 179.3° | 180.0° |
| C2 | C1 | C6 | C5 | 1.3° | 0.0° |
| C2 | C1 | C16 | C15 | 56.6° | 65.0° |
| C2 | C1 | C16 | C17 | 124.4° | 115.0° |
| C2 | C1 | C6 | H6 | 178.7° | 179.9° |
| C6 | C1 | C2 | C3 | 1.1° | 0.0° |
| C1 | C6 | C5 | C4 | 0.8° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C1 | C16 | C15 | 120.6° | 115.3° |
| C6 | C1 | C16 | C17 | 58.4° | 64.7° |
| C6 | C1 | C2 | H2 | 178.9° | 179.9° |
| C1 | C6 | C5 | H5 | 179.2° | 180.0° |
| C16 | C1 | C2 | C3 | 178.3° | 179.7° |
| C16 | C1 | C6 | C5 | 178.4° | 179.8° |
| C1 | C16 | C15 | C14 | 179.7° | 180.0° |
| C1 | C16 | C15 | C17 | 179.0° | 180.0° |
| C1 | C16 | C15 | F59 | 0.7° | 0.0° |
| C1 | C16 | C17 | C18 | 179.5° | 180.0° |
| C1 | C16 | C17 | O43 | 0.8° | 0.1° |
| C16 | C1 | C2 | H2 | 1.7° | 0.3° |
| C16 | C1 | C6 | H6 | 1.6° | 0.2° |
| C2 | C3 | C4 | N47 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | N47 | O49 | 176.6° | 0.0° |
| C2 | C3 | N47 | O51 | 3.5° | 179.9° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | N47 | O49 | 3.8° | 179.9° |
| C4 | C3 | N47 | O51 | 176.2° | 0.0° |
| C4 | C3 | C2 | H2 | 179.5° | 179.9° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| N47 | C3 | C4 | C5 | 179.7° | 179.9° |
| C3 | N47 | O49 | O51 | 180.0° | 179.9° |
| N47 | C3 | C2 | H2 | 0.8° | 0.0° |
| N47 | C3 | C4 | H4 | 0.3° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.2° | 179.9° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C14 | C13 | C18 | H13 | 180.0° | 179.7° |
| C13 | C14 | C15 | C26 | 179.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | F59 | 180.0° | 180.0° |
| C14 | C13 | C18 | C17 | 0.0° | 0.0° |
| C13 | C14 | C26 | C28 | 123.9° | 95.0° |
| C14 | C13 | C18 | H18 | 180.0° | 180.0° |
| C13 | C14 | C26 | H26 | 3.9° | 25.0° |
| C13 | C14 | C26 | H26A | 116.2° | 145.0° |
| C18 | C13 | C14 | C15 | 0.2° | 0.0° |
| C18 | C13 | C14 | C26 | 179.6° | 180.0° |
| C13 | C18 | C17 | C16 | 0.2° | 0.0° |
| C13 | C18 | C17 | H18 | 180.0° | 180.0° |
| C13 | C18 | C17 | O43 | 179.9° | 180.0° |
| C14 | C15 | C16 | F59 | 179.6° | 180.0° |
| C14 | C15 | C16 | C17 | 0.7° | 0.0° |
| C15 | C14 | C26 | C28 | 56.4° | 85.0° |
| C15 | C14 | C13 | H13 | 179.8° | 179.7° |
| C15 | C14 | C26 | H26 | 176.4° | 155.0° |
| C15 | C14 | C26 | H26A | 63.6° | 35.0° |
| C26 | C14 | C15 | C16 | 179.3° | 180.0° |
| C26 | C14 | C15 | F59 | 0.3° | 0.0° |
| C14 | C26 | C28 | H26 | 120.0° | 119.9° |
| C14 | C26 | C28 | H26A | 120.0° | 120.0° |
| C14 | C26 | C28 | C30 | 98.3° | 90.0° |
| C14 | C26 | C28 | C34 | 81.2° | 90.3° |
| C26 | C14 | C13 | H13 | 0.4° | 0.3° |
| C14 | C26 | H26 | H26A | 119.8° | 119.9° |
| C15 | C16 | C17 | C18 | 0.5° | 0.0° |
| C15 | C16 | C17 | O43 | 179.8° | 180.0° |
| F59 | C15 | C16 | C17 | 179.8° | 180.0° |
| C16 | C17 | C18 | O43 | 179.7° | 180.0° |
| C16 | C17 | O43 | C43 | 164.4° | 180.0° |
| C16 | C17 | C18 | H18 | 179.8° | 180.0° |
| C18 | C17 | O43 | C43 | 15.3° | 0.1° |
| C17 | C18 | C13 | H13 | 180.0° | 179.7° |
| O43 | C17 | C18 | H18 | 0.1° | 0.0° |
| C17 | O43 | C43 | H43 | 180.0° | 60.1° |
| C17 | O43 | C43 | H43A | 60.0° | 59.9° |
| C17 | O43 | C43 | H43B | 60.0° | 180.0° |
| C26 | C28 | C30 | C34 | 179.5° | 179.7° |
| C26 | C28 | C30 | C31 | 179.2° | 180.0° |
| C26 | C28 | C34 | C33 | 179.4° | 179.8° |
| C28 | C26 | H26 | H26A | 119.8° | 120.1° |
| C26 | C28 | C30 | H30 | 0.8° | 0.0° |
| C26 | C28 | C34 | H34 | 0.6° | 0.0° |
| C28 | C30 | C31 | H30 | 180.0° | 180.0° |
| C28 | C30 | C31 | C32 | 0.6° | 0.0° |
| C30 | C28 | C34 | C33 | 0.0° | 0.5° |
| C30 | C28 | C26 | H26 | 141.7° | 29.9° |
| C30 | C28 | C26 | H26A | 21.7° | 150.1° |
| C28 | C30 | C31 | H31 | 179.4° | 179.9° |
| C30 | C28 | C34 | H34 | 180.0° | 179.7° |
| C34 | C28 | C30 | C31 | 0.2° | 0.2° |
| C28 | C34 | C33 | C32 | 0.2° | 0.5° |
| C28 | C34 | C33 | H34 | 180.0° | 179.8° |
| C34 | C28 | C26 | H26 | 38.8° | 149.8° |
| C34 | C28 | C26 | H26A | 158.8° | 29.7° |
| C34 | C28 | C30 | H30 | 179.8° | 179.8° |
| C28 | C34 | C33 | H33 | 179.8° | 179.7° |
| C30 | C31 | C32 | H31 | 180.0° | 179.9° |
| C30 | C31 | C32 | C33 | 0.8° | 0.0° |
| C30 | C31 | C32 | N51 | 178.9° | 179.9° |
| C31 | C32 | C33 | N51 | 178.3° | 179.9° |
| C31 | C32 | C33 | C34 | 0.6° | 0.3° |
| C31 | C32 | N51 | C53 | 8.4° | 33.3° |
| C32 | C31 | C30 | H30 | 179.4° | 180.0° |
| C31 | C32 | C33 | H33 | 179.4° | 180.0° |
| C31 | C32 | N51 | HN51 | 171.6° | 146.7° |
| C32 | C33 | C34 | H33 | 180.0° | 179.8° |
| C33 | C32 | N51 | C53 | 169.7° | 146.7° |
| C33 | C32 | C31 | H31 | 179.2° | 179.9° |
| C32 | C33 | C34 | H34 | 179.8° | 179.7° |
| C33 | C32 | N51 | HN51 | 10.3° | 33.2° |
| N51 | C32 | C33 | C34 | 178.9° | 179.8° |
| C32 | N51 | C53 | HN51 | 180.0° | 180.0° |
| C32 | N51 | C53 | N55 | 7.9° | 174.7° |
| C32 | N51 | C53 | O57 | 170.7° | 5.2° |
| N51 | C32 | C31 | H31 | 1.1° | 0.0° |
| N51 | C32 | C33 | H33 | 1.1° | 0.0° |
| O43 | C43 | H43 | H43A | 120.0° | 120.0° |
| O43 | C43 | H43 | H43B | 120.0° | 120.0° |
| O43 | C43 | H43A | H43B | 120.0° | 120.1° |
| N51 | C53 | N55 | O57 | 178.6° | 179.9° |
| N51 | C53 | N55 | HN55 | 178.6° | 0.1° |
| N51 | C53 | N55 | HN5A | 1.4° | 180.0° |
| N55 | C53 | N51 | HN51 | 172.1° | 5.4° |
| C53 | N55 | HN55 | HN5A | 180.0° | 179.9° |
| O57 | C53 | N51 | HN51 | 9.3° | 174.7° |
| O57 | C53 | N55 | HN55 | 0.0° | 180.0° |
| O57 | C53 | N55 | HN5A | 180.0° | 0.1° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H5 | C5 | C6 | H6 | 0.8° | 0.1° |
| H13 | C13 | C18 | H18 | 0.0° | 0.3° |
| H30 | C30 | C31 | H31 | 0.6° | 0.1° |
| H33 | C33 | C34 | H34 | 0.2° | 0.1° |
| H43 | C43 | H43A | H43B | 119.9° | 119.9° |
