P9J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | sing | 1.35Å | 1.41Å | |
| C3 | C1 | sing | 1.47Å | 1.49Å | |
| C1 | O24 | doub | 1.22Å | 1.25Å | |
| N10 | N2 | sing | 1.39Å | 1.39Å | |
| N2 | C11 | sing | 1.40Å | 1.38Å | |
| C8 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | sing | 1.47Å | 1.50Å | |
| N17 | C9 | sing | 1.39Å | 1.35Å | |
| C9 | N10 | doub | 1.31Å | 1.34Å | |
| C16 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | N17 | sing | 1.40Å | 1.38Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| N22 | C18 | doub | 1.31Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C20 | C19 | doub | 1.35Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N21 | C20 | sing | 1.35Å | 1.35Å | Aromatic |
| C23 | C20 | sing | 1.51Å | 1.50Å | |
| N21 | N22 | sing | 1.40Å | 1.43Å | Aromatic |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C3 | 119.4° | 118.9° |
| N2 | C1 | O24 | 120.3° | 120.6° |
| C1 | N2 | N10 | 120.4° | 121.8° |
| C1 | N2 | C11 | 119.6° | 119.1° |
| C3 | C1 | O24 | 120.3° | 120.5° |
| C1 | C3 | C8 | 118.3° | 118.2° |
| C1 | C3 | C4 | 120.2° | 121.9° |
| N10 | N2 | C11 | 119.5° | 119.1° |
| N2 | N10 | C9 | 123.1° | 122.6° |
| N2 | C11 | C16 | 116.0° | 120.1° |
| N2 | C11 | C12 | 123.7° | 120.1° |
| C8 | C3 | C4 | 121.5° | 119.8° |
| C3 | C8 | C7 | 118.0° | 119.6° |
| C3 | C8 | C9 | 119.4° | 118.6° |
| C3 | C4 | C5 | 119.7° | 119.6° |
| C3 | C4 | H4 | 120.2° | 120.3° |
| C5 | C4 | H4 | 120.2° | 120.2° |
| C4 | C5 | C6 | 120.7° | 120.7° |
| C4 | C5 | H5 | 119.7° | 119.7° |
| C6 | C5 | H5 | 119.6° | 119.6° |
| C5 | C6 | C7 | 119.4° | 120.7° |
| C5 | C6 | H6 | 120.3° | 119.6° |
| C7 | C6 | H6 | 120.3° | 119.7° |
| C6 | C7 | C8 | 120.7° | 119.6° |
| C6 | C7 | H7 | 119.6° | 120.2° |
| C8 | C7 | H7 | 119.6° | 120.2° |
| C7 | C8 | C9 | 122.6° | 121.8° |
| C8 | C9 | N17 | 123.8° | 120.1° |
| C8 | C9 | N10 | 119.3° | 119.9° |
| N17 | C9 | N10 | 116.8° | 120.1° |
| C9 | N17 | C18 | 124.5° | 120.0° |
| C9 | N17 | HN17 | 117.7° | 120.0° |
| C16 | C11 | C12 | 119.7° | 119.8° |
| C11 | C16 | C15 | 120.8° | 119.9° |
| C11 | C16 | H16 | 119.6° | 120.0° |
| C11 | C12 | C13 | 118.7° | 119.9° |
| C11 | C12 | H12 | 120.6° | 120.0° |
| C13 | C12 | H12 | 120.7° | 120.0° |
| C12 | C13 | C14 | 121.7° | 120.0° |
| C12 | C13 | H13 | 119.1° | 120.0° |
| C14 | C13 | H13 | 119.1° | 120.0° |
| C13 | C14 | C15 | 119.6° | 120.2° |
| C13 | C14 | H14 | 120.2° | 119.9° |
| C15 | C14 | H14 | 120.2° | 119.9° |
| C14 | C15 | C16 | 119.3° | 120.0° |
| C14 | C15 | H15 | 120.4° | 119.9° |
| C16 | C15 | H15 | 120.3° | 120.0° |
| C15 | C16 | H16 | 119.6° | 120.0° |
| C18 | N17 | HN17 | 117.8° | 120.0° |
| N17 | C18 | N22 | 113.9° | 125.9° |
| N17 | C18 | C19 | 136.3° | 126.0° |
| N22 | C18 | C19 | 109.8° | 108.1° |
| C18 | N22 | N21 | 105.4° | 108.1° |
| C18 | C19 | C20 | 106.1° | 107.8° |
| C18 | C19 | H19 | 126.9° | 126.1° |
| C20 | C19 | H19 | 127.0° | 126.1° |
| C19 | C20 | N21 | 108.7° | 107.9° |
| C19 | C20 | C23 | 118.7° | 126.0° |
| N21 | C20 | C23 | 132.4° | 126.1° |
| C20 | N21 | N22 | 109.8° | 108.1° |
| C20 | N21 | HN21 | 125.1° | 126.0° |
| C20 | C23 | H23 | 109.5° | 109.5° |
| C20 | C23 | H23A | 109.4° | 109.5° |
| C20 | C23 | H23B | 109.5° | 109.5° |
| N22 | N21 | HN21 | 125.1° | 126.0° |
| H23 | C23 | H23A | 109.5° | 109.5° |
| H23 | C23 | H23B | 109.5° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C3 | O24 | 176.6° | 179.6° |
| C1 | N2 | N10 | C11 | 171.6° | 179.9° |
| N2 | C1 | C3 | C8 | 2.6° | 0.4° |
| N2 | C1 | C3 | C4 | 179.2° | 179.8° |
| C1 | N2 | N10 | C9 | 4.5° | 0.1° |
| C1 | N2 | C11 | C16 | 136.2° | 49.0° |
| C1 | N2 | C11 | C12 | 34.9° | 131.3° |
| C3 | C1 | N2 | N10 | 4.8° | 0.4° |
| C3 | C1 | N2 | C11 | 176.4° | 179.7° |
| C1 | C3 | C8 | C4 | 178.1° | 179.9° |
| C1 | C3 | C4 | C5 | 179.2° | 179.9° |
| C1 | C3 | C4 | H4 | 0.9° | 0.2° |
| C1 | C3 | C8 | C7 | 178.6° | 180.0° |
| C1 | C3 | C8 | C9 | 0.0° | 0.1° |
| O24 | C1 | N2 | N10 | 178.5° | 180.0° |
| O24 | C1 | N2 | C11 | 6.9° | 0.1° |
| O24 | C1 | C3 | C8 | 179.3° | 180.0° |
| O24 | C1 | C3 | C4 | 2.6° | 0.1° |
| N2 | N10 | C9 | C8 | 1.8° | 0.2° |
| N2 | N10 | C9 | N17 | 175.2° | 180.0° |
| N10 | N2 | C11 | C16 | 35.5° | 130.9° |
| N10 | N2 | C11 | C12 | 153.4° | 48.8° |
| C11 | N2 | N10 | C9 | 176.1° | 180.0° |
| N2 | C11 | C16 | C12 | 171.4° | 179.7° |
| N2 | C11 | C12 | C13 | 174.6° | 180.0° |
| N2 | C11 | C12 | H12 | 5.4° | 0.0° |
| N2 | C11 | C16 | C15 | 174.7° | 179.7° |
| N2 | C11 | C16 | H16 | 5.4° | 0.0° |
| C8 | C3 | C4 | C5 | 1.1° | 0.0° |
| C8 | C3 | C4 | H4 | 179.0° | 180.0° |
| C3 | C8 | C7 | C6 | 0.2° | 0.1° |
| C3 | C8 | C7 | C9 | 178.5° | 179.9° |
| C3 | C8 | C7 | H7 | 179.8° | 180.0° |
| C3 | C8 | C9 | N17 | 177.3° | 179.9° |
| C3 | C8 | C9 | N10 | 0.5° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.5° | 0.0° |
| C3 | C4 | C5 | H5 | 178.5° | 180.0° |
| C4 | C3 | C8 | C7 | 0.4° | 0.1° |
| C4 | C3 | C8 | C9 | 178.2° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 1.3° | 0.0° |
| C4 | C5 | C6 | H6 | 178.7° | 179.9° |
| H4 | C4 | C5 | C6 | 178.5° | 179.9° |
| H4 | C4 | C5 | H5 | 1.5° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C5 | C6 | C7 | H7 | 179.4° | 180.0° |
| H5 | C5 | C6 | C7 | 178.7° | 180.0° |
| H5 | C5 | C6 | H6 | 1.3° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 178.3° | 180.0° |
| H6 | C6 | C7 | C8 | 179.4° | 180.0° |
| H6 | C6 | C7 | H7 | 0.6° | 0.1° |
| C7 | C8 | C9 | N17 | 4.2° | 0.0° |
| C7 | C8 | C9 | N10 | 179.0° | 179.7° |
| H7 | C7 | C8 | C9 | 1.7° | 0.1° |
| C8 | C9 | N17 | N10 | 176.9° | 179.8° |
| C8 | C9 | N17 | C18 | 178.3° | 174.2° |
| C8 | C9 | N17 | HN17 | 1.7° | 5.8° |
| C9 | N17 | C18 | HN17 | 180.0° | 180.0° |
| C9 | N17 | C18 | N22 | 175.3° | 173.9° |
| C9 | N17 | C18 | C19 | 7.7° | 6.4° |
| N10 | C9 | N17 | C18 | 1.4° | 5.5° |
| N10 | C9 | N17 | HN17 | 178.6° | 174.5° |
| C16 | C11 | C12 | C13 | 3.8° | 0.2° |
| C16 | C11 | C12 | H12 | 176.2° | 179.7° |
| C11 | C16 | C15 | C14 | 0.7° | 0.6° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C11 | C16 | C15 | H15 | 179.3° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 2.0° | 0.0° |
| C11 | C12 | C13 | H13 | 178.0° | 180.0° |
| C12 | C11 | C16 | C15 | 3.2° | 0.6° |
| C12 | C11 | C16 | H16 | 176.8° | 179.8° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.5° | 0.0° |
| C12 | C13 | C14 | H14 | 179.5° | 179.9° |
| H12 | C12 | C13 | C14 | 178.0° | 180.0° |
| H12 | C12 | C13 | H13 | 2.0° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.2° | 0.3° |
| C13 | C14 | C15 | H15 | 178.8° | 179.9° |
| H13 | C13 | C14 | C15 | 179.5° | 180.0° |
| H13 | C13 | C14 | H14 | 0.5° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | H16 | 179.3° | 179.7° |
| H14 | C14 | C15 | C16 | 178.9° | 179.8° |
| H14 | C14 | C15 | H15 | 1.2° | 0.0° |
| H15 | C15 | C16 | H16 | 0.7° | 0.0° |
| N17 | C18 | N22 | C19 | 177.8° | 179.7° |
| N17 | C18 | C19 | C20 | 179.1° | 180.0° |
| N17 | C18 | C19 | H19 | 0.9° | 0.0° |
| N17 | C18 | N22 | N21 | 180.0° | 179.9° |
| HN17 | N17 | C18 | N22 | 4.6° | 6.1° |
| HN17 | N17 | C18 | C19 | 172.3° | 173.6° |
| N22 | C18 | C19 | C20 | 3.9° | 0.2° |
| N22 | C18 | C19 | H19 | 176.1° | 179.7° |
| C18 | N22 | N21 | C20 | 0.2° | 0.4° |
| C18 | N22 | N21 | HN21 | 179.8° | 179.8° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | N21 | 3.9° | 0.0° |
| C18 | C19 | C20 | C23 | 179.7° | 180.0° |
| C19 | C18 | N22 | N21 | 2.3° | 0.4° |
| C19 | C20 | N21 | C23 | 174.9° | 180.0° |
| C19 | C20 | N21 | N22 | 2.6° | 0.2° |
| C19 | C20 | C23 | H23 | 92.1° | 90.0° |
| C19 | C20 | C23 | H23A | 147.9° | 150.0° |
| C19 | C20 | C23 | H23B | 27.9° | 30.0° |
| C19 | C20 | N21 | HN21 | 177.3° | 180.0° |
| H19 | C19 | C20 | N21 | 176.1° | 180.0° |
| H19 | C19 | C20 | C23 | 0.3° | 0.0° |
| C20 | N21 | N22 | HN21 | 180.0° | 179.8° |
| N21 | C20 | C23 | H23 | 93.4° | 90.0° |
| N21 | C20 | C23 | H23A | 26.6° | 30.0° |
| N21 | C20 | C23 | H23B | 146.6° | 150.0° |
| C23 | C20 | N21 | N22 | 177.6° | 179.8° |
| C20 | C23 | H23 | H23A | 120.0° | 120.0° |
| C20 | C23 | H23 | H23B | 120.0° | 120.0° |
| C20 | C23 | H23A | H23B | 120.0° | 120.0° |
| C23 | C20 | N21 | HN21 | 2.4° | 0.0° |
| H23 | C23 | H23A | H23B | 120.0° | 120.0° |
