X45
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C11 | N1 | sing | 1.37Å | 1.36Å | |
| N1 | C10 | sing | 1.35Å | 1.36Å | |
| N1 | C12 | sing | 1.47Å | 1.46Å | |
| C8 | O1 | sing | 1.43Å | 1.42Å | |
| C7 | O1 | sing | 1.36Å | 1.37Å | |
| C7 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | C11 | doub | 1.30Å | 1.30Å | |
| N2 | C9 | sing | 1.47Å | 1.50Å | |
| C10 | O2 | doub | 1.21Å | 1.22Å | |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | C11 | sing | 1.37Å | 1.37Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C4 | sing | 1.51Å | 1.54Å | |
| N4 | C23 | doub | 1.32Å | 1.36Å | Aromatic |
| N4 | C22 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C13 | C9 | sing | 1.51Å | 1.54Å | |
| C9 | C10 | sing | 1.52Å | 1.54Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C18 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | C17 | sing | 1.48Å | 1.47Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | C7 | 121.1° | 120.0° |
| C1 | C2 | C3 | 119.0° | 120.1° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| C11 | N1 | C10 | 109.0° | 110.7° |
| C11 | N1 | C12 | 127.4° | 124.6° |
| N1 | C11 | N2 | 114.2° | 112.7° |
| N1 | C11 | N3 | 121.6° | 123.6° |
| C10 | N1 | C12 | 123.6° | 124.7° |
| N1 | C10 | O2 | 126.6° | 127.5° |
| N1 | C10 | C9 | 107.2° | 105.1° |
| N1 | C12 | H12 | 109.5° | 109.5° |
| N1 | C12 | H12A | 109.5° | 109.5° |
| N1 | C12 | H12B | 109.5° | 109.5° |
| C8 | O1 | C7 | 118.1° | 117.0° |
| O1 | C8 | H8 | 109.5° | 109.5° |
| O1 | C8 | H8A | 109.5° | 109.4° |
| O1 | C8 | H8B | 109.5° | 109.5° |
| O1 | C7 | C2 | 115.9° | 120.1° |
| O1 | C7 | C6 | 125.0° | 120.1° |
| C7 | C2 | C3 | 119.9° | 119.9° |
| C2 | C7 | C6 | 119.1° | 119.9° |
| C2 | C3 | C4 | 121.5° | 120.1° |
| C2 | C3 | H3 | 119.2° | 119.9° |
| C11 | N2 | C9 | 107.9° | 107.6° |
| N2 | C11 | N3 | 124.2° | 123.7° |
| N2 | C9 | C4 | 110.5° | 110.5° |
| N2 | C9 | C13 | 110.7° | 110.5° |
| N2 | C9 | C10 | 101.1° | 103.9° |
| O2 | C10 | C9 | 126.2° | 127.4° |
| C4 | C3 | H3 | 119.3° | 120.0° |
| C3 | C4 | C5 | 117.8° | 120.1° |
| C3 | C4 | C9 | 121.2° | 119.9° |
| C11 | N3 | HN3 | 120.0° | 120.0° |
| C11 | N3 | HN3A | 120.0° | 120.0° |
| HN3 | N3 | HN3A | 120.0° | 120.0° |
| C5 | C4 | C9 | 121.0° | 120.0° |
| C4 | C5 | C6 | 121.4° | 120.1° |
| C4 | C5 | H5 | 119.3° | 119.9° |
| C4 | C9 | C13 | 112.9° | 110.5° |
| C4 | C9 | C10 | 111.3° | 110.9° |
| C23 | N4 | C22 | 117.2° | 121.8° |
| N4 | C23 | C19 | 124.4° | 120.6° |
| N4 | C23 | H23 | 117.8° | 119.7° |
| N4 | C22 | C21 | 123.3° | 121.1° |
| N4 | C22 | H22 | 118.4° | 119.4° |
| C6 | C5 | H5 | 119.3° | 120.0° |
| C5 | C6 | C7 | 120.3° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.1° |
| C7 | C6 | H6 | 119.8° | 120.0° |
| H8 | C8 | H8A | 109.4° | 109.5° |
| H8 | C8 | H8B | 109.5° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.5° |
| C13 | C9 | C10 | 109.7° | 110.3° |
| C9 | C13 | C18 | 117.3° | 119.9° |
| C9 | C13 | C14 | 125.2° | 119.9° |
| H12 | C12 | H12A | 109.4° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.4° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| C18 | C13 | C14 | 117.5° | 120.1° |
| C13 | C18 | C17 | 123.0° | 119.9° |
| C13 | C18 | H18 | 118.5° | 120.1° |
| C13 | C14 | C15 | 120.3° | 120.2° |
| C13 | C14 | H14 | 119.9° | 119.9° |
| C15 | C14 | H14 | 119.8° | 119.9° |
| C14 | C15 | C16 | 121.3° | 120.1° |
| C14 | C15 | H15 | 119.4° | 119.9° |
| C16 | C15 | H15 | 119.4° | 119.9° |
| C15 | C16 | C17 | 119.6° | 119.9° |
| C15 | C16 | H16 | 120.2° | 120.0° |
| C17 | C16 | H16 | 120.2° | 120.1° |
| C16 | C17 | C19 | 123.4° | 120.1° |
| C16 | C17 | C18 | 118.3° | 119.7° |
| C19 | C17 | C18 | 118.4° | 120.2° |
| C17 | C19 | C23 | 121.6° | 120.5° |
| C17 | C19 | C20 | 122.1° | 120.6° |
| C17 | C18 | H18 | 118.5° | 120.0° |
| C23 | C19 | C20 | 116.3° | 118.9° |
| C19 | C23 | H23 | 117.8° | 119.7° |
| C19 | C20 | C21 | 120.6° | 118.3° |
| C19 | C20 | H20 | 119.7° | 120.8° |
| C21 | C20 | H20 | 119.7° | 120.8° |
| C20 | C21 | C22 | 118.2° | 119.3° |
| C20 | C21 | H21 | 120.9° | 120.3° |
| C22 | C21 | H21 | 120.9° | 120.4° |
| C21 | C22 | H22 | 118.3° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C7 | O1 | 0.4° | 0.2° |
| C1 | C2 | C7 | C3 | 179.9° | 179.7° |
| C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 0.0° | 0.0° |
| C1 | C2 | C7 | C6 | 180.0° | 179.7° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | C7 | 90.1° | 90.3° |
| H1 | C1 | C2 | C3 | 90.1° | 90.0° |
| H1A | C1 | C2 | C7 | 150.0° | 29.7° |
| H1A | C1 | C2 | C3 | 29.9° | 150.0° |
| H1B | C1 | C2 | C7 | 30.0° | 149.7° |
| H1B | C1 | C2 | C3 | 149.9° | 30.0° |
| C11 | N1 | C10 | C12 | 179.5° | 179.8° |
| N1 | C11 | N2 | N3 | 178.3° | 179.7° |
| N1 | C11 | N2 | C9 | 8.7° | 0.3° |
| C11 | N1 | C10 | O2 | 178.6° | 179.7° |
| N1 | C11 | N3 | HN3 | 178.2° | 179.7° |
| N1 | C11 | N3 | HN3A | 1.8° | 0.4° |
| C11 | N1 | C10 | C9 | 1.0° | 0.2° |
| C11 | N1 | C12 | H12 | 180.0° | 90.3° |
| C11 | N1 | C12 | H12A | 60.0° | 29.7° |
| C11 | N1 | C12 | H12B | 60.0° | 149.8° |
| C10 | N1 | C11 | N2 | 6.4° | 0.1° |
| N1 | C10 | C9 | N2 | 3.6° | 0.4° |
| N1 | C10 | O2 | C9 | 177.1° | 179.9° |
| C10 | N1 | C11 | N3 | 175.3° | 179.7° |
| N1 | C10 | C9 | C4 | 113.8° | 118.4° |
| N1 | C10 | C9 | C13 | 120.6° | 118.8° |
| C10 | N1 | C12 | H12 | 0.5° | 89.9° |
| C10 | N1 | C12 | H12A | 119.4° | 150.1° |
| C10 | N1 | C12 | H12B | 120.6° | 30.0° |
| C12 | N1 | C11 | N2 | 174.1° | 179.7° |
| C12 | N1 | C10 | O2 | 1.9° | 0.1° |
| C12 | N1 | C11 | N3 | 4.3° | 0.1° |
| C12 | N1 | C10 | C9 | 179.4° | 180.0° |
| N1 | C12 | H12 | H12A | 120.0° | 120.0° |
| N1 | C12 | H12 | H12B | 120.0° | 120.0° |
| N1 | C12 | H12A | H12B | 120.0° | 120.1° |
| C8 | O1 | C7 | C2 | 160.7° | 179.5° |
| C8 | O1 | C7 | C6 | 18.9° | 0.0° |
| O1 | C8 | H8 | H8A | 120.0° | 119.9° |
| O1 | C8 | H8 | H8B | 120.0° | 120.0° |
| O1 | C8 | H8A | H8B | 120.0° | 120.0° |
| O1 | C7 | C2 | C6 | 179.6° | 179.5° |
| O1 | C7 | C2 | C3 | 179.7° | 180.0° |
| O1 | C7 | C6 | C5 | 179.6° | 179.9° |
| O1 | C7 | C6 | H6 | 0.4° | 0.3° |
| C7 | O1 | C8 | H8 | 180.0° | 60.0° |
| C7 | O1 | C8 | H8A | 60.0° | 60.0° |
| C7 | O1 | C8 | H8B | 60.0° | 180.0° |
| C7 | C2 | C3 | C4 | 0.1° | 0.3° |
| C7 | C2 | C3 | H3 | 179.9° | 179.7° |
| C2 | C7 | C6 | C5 | 0.0° | 0.6° |
| C2 | C7 | C6 | H6 | 180.0° | 179.8° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C9 | 179.7° | 179.9° |
| C3 | C2 | C7 | C6 | 0.1° | 0.6° |
| N2 | C11 | N3 | HN3 | 0.0° | 0.1° |
| N2 | C11 | N3 | HN3A | 180.0° | 180.0° |
| C11 | N2 | C9 | C4 | 110.7° | 118.6° |
| C11 | N2 | C9 | C13 | 123.4° | 118.8° |
| C11 | N2 | C9 | C10 | 7.2° | 0.4° |
| N2 | C9 | C10 | O2 | 174.0° | 179.6° |
| N2 | C9 | C4 | C3 | 145.1° | 160.2° |
| C9 | N2 | C11 | N3 | 172.9° | 180.0° |
| N2 | C9 | C4 | C5 | 34.6° | 19.8° |
| N2 | C9 | C4 | C13 | 124.7° | 122.7° |
| N2 | C9 | C4 | C10 | 111.5° | 114.7° |
| N2 | C9 | C13 | C10 | 110.7° | 114.3° |
| N2 | C9 | C13 | C18 | 46.0° | 167.8° |
| N2 | C9 | C13 | C14 | 134.5° | 12.5° |
| O2 | C10 | C9 | C4 | 68.6° | 61.7° |
| O2 | C10 | C9 | C13 | 57.0° | 61.1° |
| C3 | C4 | C5 | C9 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C9 | C13 | 90.2° | 77.2° |
| C3 | C4 | C9 | C10 | 33.6° | 45.5° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C9 | 0.4° | 0.0° |
| C11 | N3 | HN3 | HN3A | 180.0° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.3° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C9 | C13 | 90.1° | 102.8° |
| C5 | C4 | C9 | C10 | 146.1° | 134.5° |
| C9 | C4 | C5 | C6 | 179.7° | 179.9° |
| C9 | C4 | C5 | H5 | 0.3° | 0.1° |
| C4 | C9 | C13 | C10 | 124.7° | 123.0° |
| C4 | C9 | C13 | C18 | 170.6° | 69.6° |
| C4 | C9 | C13 | C14 | 10.0° | 110.1° |
| N4 | C23 | C19 | C17 | 179.9° | 180.0° |
| N4 | C23 | C19 | H23 | 180.0° | 180.0° |
| N4 | C23 | C19 | C20 | 0.4° | 0.0° |
| C23 | N4 | C22 | C21 | 0.2° | 0.0° |
| C23 | N4 | C22 | H22 | 179.8° | 180.0° |
| C22 | N4 | C23 | C19 | 0.4° | 0.0° |
| N4 | C22 | C21 | C20 | 0.1° | 0.0° |
| N4 | C22 | C21 | H22 | 180.0° | 180.0° |
| N4 | C22 | C21 | H21 | 179.9° | 180.0° |
| C22 | N4 | C23 | H23 | 179.6° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.6° |
| H5 | C5 | C6 | C7 | 180.0° | 179.8° |
| H5 | C5 | C6 | H6 | 0.0° | 0.2° |
| H8 | C8 | H8A | H8B | 120.0° | 120.0° |
| C9 | C13 | C18 | C14 | 179.5° | 179.7° |
| C9 | C13 | C14 | C15 | 180.0° | 180.0° |
| C9 | C13 | C14 | H14 | 0.0° | 0.1° |
| C9 | C13 | C18 | C17 | 180.0° | 179.7° |
| C9 | C13 | C18 | H18 | 0.0° | 0.3° |
| C10 | C9 | C13 | C18 | 64.7° | 53.4° |
| C10 | C9 | C13 | C14 | 114.7° | 126.8° |
| H12 | C12 | H12A | H12B | 120.0° | 119.9° |
| C18 | C13 | C14 | C15 | 0.5° | 0.3° |
| C18 | C13 | C14 | H14 | 179.5° | 179.8° |
| C13 | C18 | C17 | C16 | 0.4° | 0.5° |
| C13 | C18 | C17 | C19 | 179.7° | 179.7° |
| C13 | C18 | C17 | H18 | 180.0° | 179.5° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H15 | 179.5° | 180.0° |
| C14 | C13 | C18 | C17 | 0.5° | 0.6° |
| C14 | C13 | C18 | H18 | 179.5° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C14 | C15 | C16 | H16 | 179.6° | 180.0° |
| H14 | C14 | C15 | C16 | 179.5° | 180.0° |
| H14 | C14 | C15 | H15 | 0.5° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C19 | 179.6° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.3° |
| H15 | C15 | C16 | C17 | 179.6° | 180.0° |
| H15 | C15 | C16 | H16 | 0.4° | 0.0° |
| C16 | C17 | C19 | C18 | 179.3° | 179.7° |
| C16 | C17 | C18 | H18 | 179.6° | 180.0° |
| C16 | C17 | C19 | C23 | 136.2° | 180.0° |
| C16 | C17 | C19 | C20 | 44.2° | 0.0° |
| H16 | C16 | C17 | C19 | 0.4° | 0.0° |
| H16 | C16 | C17 | C18 | 179.7° | 179.8° |
| C19 | C17 | C18 | H18 | 0.3° | 0.3° |
| C17 | C19 | C23 | C20 | 179.6° | 180.0° |
| C17 | C19 | C20 | C21 | 179.9° | 180.0° |
| C17 | C19 | C20 | H20 | 0.1° | 0.0° |
| C17 | C19 | C23 | H23 | 0.1° | 0.0° |
| C18 | C17 | C19 | C23 | 44.5° | 0.2° |
| C18 | C17 | C19 | C20 | 135.1° | 179.8° |
| C23 | C19 | C20 | C21 | 0.3° | 0.0° |
| C23 | C19 | C20 | H20 | 179.7° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C20 | C19 | C23 | H23 | 179.6° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | H22 | 179.9° | 179.9° |
| H20 | C20 | C21 | C22 | 179.9° | 180.0° |
| H20 | C20 | C21 | H21 | 0.1° | 0.1° |
| H21 | C21 | C22 | H22 | 0.1° | 0.0° |
