A1BXQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | O1 | sing | 1.43Å | 1.43Å | |
| C4 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.48Å | 1.50Å | |
| C18 | O2 | doub | 1.22Å | 1.23Å | |
| C18 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C19 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | sing | 1.54Å | 1.51Å | |
| C20 | C21 | sing | 1.55Å | 1.53Å | |
| C21 | N2 | sing | 1.47Å | 1.46Å | |
| C21 | C22 | sing | 1.55Å | 1.52Å | |
| C10 | C23 | sing | 1.41Å | 1.41Å | Aromatic |
| C23 | N3 | doub | 1.34Å | 1.37Å | Aromatic |
| C2 | N3 | sing | 1.31Å | 1.32Å | Aromatic |
| C6 | C23 | sing | 1.42Å | 1.43Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | C22 | sing | 1.47Å | 1.47Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H26 | sing | 1.01Å | 1.00Å | |
| N2 | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.8° | 119.1° |
| C1 | C2 | N3 | 117.6° | 119.2° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C3 | C4 | 120.3° | 119.9° |
| C3 | C2 | N3 | 122.6° | 121.7° |
| C2 | C3 | H4 | 119.8° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.9° |
| C3 | C4 | C6 | 118.5° | 118.2° |
| C4 | C3 | H4 | 119.9° | 120.0° |
| C4 | C5 | O1 | 113.1° | 109.5° |
| C5 | C4 | C6 | 121.3° | 120.9° |
| C4 | C5 | H6 | 108.5° | 109.5° |
| C4 | C5 | H5 | 108.6° | 109.5° |
| O1 | C5 | H6 | 108.5° | 109.5° |
| O1 | C5 | H5 | 108.6° | 109.4° |
| C5 | O1 | H7 | 109.5° | 114.0° |
| C4 | C6 | C7 | 123.0° | 121.4° |
| C4 | C6 | C23 | 117.9° | 119.0° |
| C6 | C7 | C8 | 120.5° | 119.6° |
| C7 | C6 | C23 | 119.1° | 119.6° |
| C6 | C7 | H8 | 119.8° | 120.2° |
| C7 | C8 | C9 | 119.8° | 120.9° |
| C8 | C7 | H8 | 119.7° | 120.2° |
| C7 | C8 | H9 | 120.1° | 119.6° |
| C8 | C9 | C10 | 121.9° | 121.1° |
| C9 | C8 | H9 | 120.1° | 119.6° |
| C8 | C9 | H10 | 119.0° | 119.4° |
| C9 | C10 | C11 | 119.4° | 120.1° |
| C9 | C10 | C23 | 119.3° | 119.8° |
| C10 | C9 | H10 | 119.1° | 119.5° |
| C10 | C11 | C12 | 115.3° | 109.5° |
| C11 | C10 | C23 | 121.3° | 120.1° |
| C10 | C11 | H11 | 108.0° | 109.5° |
| C10 | C11 | H12 | 108.0° | 109.5° |
| C11 | C12 | C13 | 119.8° | 120.0° |
| C11 | C12 | C17 | 121.6° | 120.1° |
| C12 | C11 | H11 | 108.0° | 109.4° |
| C12 | C11 | H12 | 108.0° | 109.5° |
| C12 | C13 | C14 | 121.4° | 120.1° |
| C13 | C12 | C17 | 118.6° | 119.9° |
| C12 | C13 | H13 | 119.3° | 119.9° |
| C13 | C14 | C15 | 120.0° | 120.3° |
| C14 | C13 | H13 | 119.3° | 120.0° |
| C13 | C14 | H14 | 120.0° | 119.9° |
| C14 | C15 | C16 | 120.0° | 120.2° |
| C14 | C15 | H15 | 120.0° | 119.9° |
| C15 | C14 | H14 | 120.0° | 119.8° |
| C15 | C16 | C17 | 120.6° | 119.8° |
| C16 | C15 | H15 | 120.0° | 119.9° |
| C15 | C16 | H16 | 119.7° | 120.1° |
| C16 | C17 | C18 | 119.1° | 120.2° |
| C16 | C17 | C12 | 119.4° | 119.7° |
| C17 | C16 | H16 | 119.7° | 120.1° |
| C17 | C18 | O2 | 121.6° | 120.0° |
| C17 | C18 | N1 | 116.3° | 119.9° |
| C18 | C17 | C12 | 121.4° | 120.1° |
| O2 | C18 | N1 | 121.9° | 120.0° |
| C18 | N1 | C19 | 123.3° | 125.7° |
| C18 | N1 | C22 | 124.5° | 125.6° |
| N1 | C19 | C20 | 104.8° | 107.3° |
| C19 | N1 | C22 | 112.0° | 108.7° |
| N1 | C19 | H18 | 110.6° | 109.9° |
| N1 | C19 | H17 | 110.6° | 109.8° |
| C19 | C20 | C21 | 105.4° | 102.9° |
| C19 | C20 | H20 | 110.5° | 110.7° |
| C19 | C20 | H19 | 110.5° | 110.8° |
| C20 | C19 | H18 | 110.6° | 110.0° |
| C20 | C19 | H17 | 110.7° | 109.9° |
| C20 | C21 | N2 | 111.4° | 111.0° |
| C20 | C21 | C22 | 104.5° | 101.6° |
| C21 | C20 | H20 | 110.5° | 110.8° |
| C21 | C20 | H19 | 110.5° | 110.7° |
| C20 | C21 | H21 | 108.8° | 111.0° |
| N2 | C21 | C22 | 113.4° | 111.1° |
| N2 | C21 | H21 | 109.7° | 110.9° |
| C21 | N2 | H26 | 109.5° | 111.0° |
| C21 | N2 | H22 | 109.5° | 111.0° |
| C21 | C22 | N1 | 102.5° | 104.9° |
| C22 | C21 | H21 | 108.9° | 111.0° |
| C21 | C22 | H25 | 111.2° | 110.3° |
| C21 | C22 | H24 | 111.2° | 110.4° |
| C10 | C23 | N3 | 119.0° | 121.1° |
| C10 | C23 | C6 | 119.5° | 119.1° |
| C23 | N3 | C2 | 119.1° | 121.4° |
| N3 | C23 | C6 | 121.5° | 119.8° |
| N1 | C22 | H25 | 111.2° | 110.4° |
| N1 | C22 | H24 | 111.2° | 110.4° |
| H6 | C5 | H5 | 109.5° | 109.5° |
| H20 | C20 | H19 | 109.4° | 110.6° |
| H25 | C22 | H24 | 109.5° | 110.4° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H18 | C19 | H17 | 109.5° | 110.0° |
| H26 | N2 | H22 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 179.6° | 180.0° |
| C1 | C2 | N3 | C23 | 179.9° | 179.9° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C1 | C2 | C3 | H4 | 0.4° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C6 | 0.3° | 0.0° |
| C3 | C2 | N3 | C23 | 0.1° | 0.0° |
| C3 | C2 | C1 | H3 | 180.0° | 90.0° |
| C3 | C2 | C1 | H1 | 60.0° | 150.0° |
| C3 | C2 | C1 | H2 | 60.0° | 30.0° |
| C3 | C4 | C5 | C6 | 179.7° | 180.0° |
| C3 | C4 | C5 | O1 | 28.6° | 0.0° |
| C3 | C4 | C6 | C7 | 179.4° | 180.0° |
| C4 | C3 | C2 | N3 | 0.4° | 0.0° |
| C3 | C4 | C6 | C23 | 0.1° | 0.0° |
| C3 | C4 | C5 | H6 | 149.2° | 120.0° |
| C3 | C4 | C5 | H5 | 91.9° | 120.0° |
| C4 | C5 | O1 | H6 | 120.5° | 120.0° |
| C4 | C5 | O1 | H5 | 120.6° | 120.0° |
| C5 | C4 | C6 | C7 | 0.2° | 0.0° |
| C5 | C4 | C6 | C23 | 179.7° | 180.0° |
| C4 | C5 | H6 | H5 | 118.3° | 120.1° |
| C5 | C4 | C3 | H4 | 0.0° | 0.0° |
| C4 | C5 | O1 | H7 | 180.0° | 180.0° |
| O1 | C5 | C4 | C6 | 151.0° | 180.0° |
| O1 | C5 | H6 | H5 | 118.3° | 120.0° |
| C4 | C6 | C7 | C23 | 179.5° | 180.0° |
| C4 | C6 | C7 | C8 | 179.8° | 180.0° |
| C4 | C6 | C23 | C10 | 180.0° | 180.0° |
| C4 | C6 | C23 | N3 | 0.2° | 0.0° |
| C6 | C4 | C5 | H6 | 30.5° | 60.0° |
| C6 | C4 | C5 | H5 | 88.4° | 60.0° |
| C4 | C6 | C7 | H8 | 0.3° | 0.1° |
| C6 | C4 | C3 | H4 | 179.6° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C7 | C6 | C23 | C10 | 0.4° | 0.0° |
| C7 | C6 | C23 | N3 | 179.7° | 180.0° |
| C6 | C7 | C8 | H9 | 180.0° | 179.9° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.1° |
| C8 | C7 | C6 | C23 | 0.3° | 0.0° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 179.8° | 179.9° |
| C8 | C9 | C10 | C23 | 0.1° | 0.1° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | C23 | 179.7° | 180.0° |
| C9 | C10 | C11 | C12 | 102.6° | 101.5° |
| C9 | C10 | C23 | N3 | 179.7° | 180.0° |
| C9 | C10 | C23 | C6 | 0.4° | 0.1° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 18.3° | 18.4° |
| C9 | C10 | C11 | H12 | 136.6° | 138.5° |
| C10 | C11 | C12 | H11 | 120.9° | 120.0° |
| C10 | C11 | C12 | H12 | 120.8° | 120.0° |
| C10 | C11 | C12 | C13 | 52.5° | 93.6° |
| C11 | C10 | C23 | N3 | 0.0° | 0.0° |
| C11 | C10 | C23 | C6 | 179.9° | 180.0° |
| C10 | C11 | C12 | C17 | 128.6° | 86.3° |
| C11 | C10 | C9 | H10 | 0.2° | 0.0° |
| C10 | C11 | H11 | H12 | 117.4° | 120.1° |
| C11 | C12 | C13 | C17 | 178.9° | 180.0° |
| C11 | C12 | C13 | C14 | 179.7° | 180.0° |
| C11 | C12 | C17 | C16 | 178.9° | 179.4° |
| C11 | C12 | C17 | C18 | 0.9° | 0.1° |
| C12 | C11 | C10 | C23 | 77.7° | 78.5° |
| C11 | C12 | C13 | H13 | 0.4° | 0.3° |
| C12 | C11 | H11 | H12 | 117.4° | 120.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.7° | 0.3° |
| C13 | C12 | C17 | C16 | 0.0° | 0.5° |
| C13 | C12 | C17 | C18 | 178.0° | 180.0° |
| C13 | C12 | C11 | H11 | 68.3° | 146.4° |
| C13 | C12 | C11 | H12 | 173.4° | 26.4° |
| C12 | C13 | C14 | H14 | 179.3° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C14 | C13 | C12 | C17 | 0.7° | 0.0° |
| C13 | C14 | C15 | H15 | 180.0° | 179.4° |
| C14 | C15 | C16 | H15 | 180.0° | 179.5° |
| C14 | C15 | C16 | C17 | 0.7° | 0.5° |
| C15 | C14 | C13 | H13 | 179.3° | 180.0° |
| C14 | C15 | C16 | H16 | 179.3° | 179.5° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 178.8° | 179.7° |
| C15 | C16 | C17 | C12 | 0.7° | 0.8° |
| C16 | C15 | C14 | H14 | 180.0° | 180.0° |
| C16 | C17 | C18 | C12 | 178.0° | 179.5° |
| C16 | C17 | C18 | O2 | 106.9° | 127.0° |
| C16 | C17 | C18 | N1 | 78.2° | 53.0° |
| C17 | C16 | C15 | H15 | 179.3° | 180.0° |
| C17 | C18 | O2 | N1 | 174.7° | 180.0° |
| C17 | C18 | N1 | C19 | 61.7° | 5.2° |
| C17 | C18 | N1 | C22 | 113.3° | 174.6° |
| C18 | C17 | C16 | H16 | 1.2° | 0.3° |
| O2 | C18 | N1 | C19 | 123.4° | 174.8° |
| O2 | C18 | C17 | C12 | 75.1° | 53.5° |
| O2 | C18 | N1 | C22 | 61.7° | 5.5° |
| C18 | N1 | C19 | C22 | 175.5° | 179.8° |
| C18 | N1 | C19 | C20 | 179.6° | 179.2° |
| C18 | N1 | C22 | C21 | 161.7° | 156.1° |
| N1 | C18 | C17 | C12 | 99.9° | 126.5° |
| C18 | N1 | C22 | H25 | 42.8° | 85.1° |
| C18 | N1 | C22 | H24 | 79.4° | 37.2° |
| C18 | N1 | C19 | H18 | 61.2° | 59.7° |
| C18 | N1 | C19 | H17 | 60.3° | 61.4° |
| N1 | C19 | C20 | H18 | 119.3° | 119.5° |
| N1 | C19 | C20 | H17 | 119.2° | 119.3° |
| N1 | C19 | C20 | C21 | 16.5° | 22.2° |
| C19 | N1 | C22 | C21 | 22.8° | 24.1° |
| N1 | C19 | C20 | H20 | 135.9° | 96.2° |
| N1 | C19 | C20 | H19 | 102.8° | 140.6° |
| C19 | N1 | C22 | H25 | 141.7° | 94.7° |
| C19 | N1 | C22 | H24 | 96.0° | 143.0° |
| N1 | C19 | H18 | H17 | 122.2° | 121.0° |
| C19 | C20 | C21 | H20 | 119.4° | 118.4° |
| C19 | C20 | C21 | H19 | 119.4° | 118.5° |
| C19 | C20 | C21 | N2 | 153.4° | 153.6° |
| C19 | C20 | C21 | C22 | 30.6° | 35.5° |
| C20 | C19 | N1 | C22 | 4.1° | 1.0° |
| C19 | C20 | H20 | H19 | 121.9° | 123.3° |
| C19 | C20 | C21 | H21 | 85.6° | 82.6° |
| C20 | C19 | H18 | H17 | 122.2° | 121.1° |
| C20 | C21 | N2 | C22 | 117.6° | 112.2° |
| C20 | C21 | N2 | H21 | 120.4° | 123.9° |
| C20 | C21 | C22 | H21 | 116.1° | 118.0° |
| C20 | C21 | C22 | N1 | 32.0° | 37.0° |
| C21 | C20 | H20 | H19 | 121.9° | 123.2° |
| C20 | C21 | C22 | H25 | 150.9° | 81.9° |
| C20 | C21 | C22 | H24 | 86.9° | 155.9° |
| C21 | C20 | C19 | H18 | 102.7° | 97.2° |
| C21 | C20 | C19 | H17 | 135.8° | 141.6° |
| C20 | C21 | N2 | H26 | 180.0° | 179.9° |
| C20 | C21 | N2 | H22 | 60.0° | 56.0° |
| N2 | C21 | C22 | H21 | 122.4° | 123.9° |
| N2 | C21 | C22 | N1 | 153.5° | 155.1° |
| N2 | C21 | C20 | H20 | 87.2° | 35.3° |
| N2 | C21 | C20 | H19 | 34.0° | 87.9° |
| N2 | C21 | C22 | H25 | 87.6° | 36.2° |
| N2 | C21 | C22 | H24 | 34.6° | 86.0° |
| C21 | N2 | H26 | H22 | 120.0° | 124.0° |
| C21 | C22 | N1 | H25 | 118.9° | 118.8° |
| C21 | C22 | N1 | H24 | 118.9° | 118.9° |
| C22 | C21 | C20 | H20 | 149.9° | 82.9° |
| C22 | C21 | C20 | H19 | 88.8° | 154.0° |
| C21 | C22 | H25 | H24 | 123.2° | 122.2° |
| C22 | C21 | N2 | H26 | 62.4° | 67.7° |
| C22 | C21 | N2 | H22 | 177.6° | 168.2° |
| C10 | C23 | N3 | C6 | 179.9° | 180.0° |
| C10 | C23 | N3 | C2 | 180.0° | 180.0° |
| C23 | C10 | C9 | H10 | 179.9° | 180.0° |
| C23 | C10 | C11 | H11 | 161.4° | 161.6° |
| C23 | C10 | C11 | H12 | 43.1° | 41.5° |
| C2 | N3 | C23 | C6 | 0.1° | 0.0° |
| N3 | C2 | C1 | H3 | 0.0° | 90.0° |
| N3 | C2 | C1 | H1 | 120.0° | 30.0° |
| N3 | C2 | C1 | H2 | 120.0° | 150.0° |
| N3 | C2 | C3 | H4 | 179.6° | 180.0° |
| C23 | C6 | C7 | H8 | 179.8° | 179.9° |
| C17 | C12 | C13 | H13 | 179.3° | 179.8° |
| C17 | C12 | C11 | H11 | 110.6° | 33.7° |
| C17 | C12 | C11 | H12 | 7.7° | 153.7° |
| C12 | C17 | C16 | H16 | 179.3° | 179.2° |
| N1 | C22 | C21 | H21 | 84.1° | 81.0° |
| N1 | C22 | H25 | H24 | 123.2° | 122.3° |
| C22 | N1 | C19 | H18 | 123.3° | 120.5° |
| C22 | N1 | C19 | H17 | 115.2° | 118.4° |
| H6 | C5 | O1 | H7 | 59.5° | 60.0° |
| H5 | C5 | O1 | H7 | 59.4° | 60.0° |
| H8 | C7 | C8 | H9 | 0.0° | 0.0° |
| H9 | C8 | C9 | H10 | 0.0° | 0.1° |
| H13 | C13 | C14 | H14 | 0.7° | 0.0° |
| H15 | C15 | C14 | H14 | 0.0° | 0.5° |
| H15 | C15 | C16 | H16 | 0.7° | 0.0° |
| H20 | C20 | C21 | H21 | 33.8° | 159.1° |
| H20 | C20 | C19 | H18 | 16.7° | 144.4° |
| H20 | C20 | C19 | H17 | 104.8° | 23.2° |
| H19 | C20 | C21 | H21 | 155.0° | 35.9° |
| H19 | C20 | C19 | H18 | 137.9° | 21.2° |
| H19 | C20 | C19 | H17 | 16.4° | 100.0° |
| H21 | C21 | C22 | H25 | 34.8° | 160.1° |
| H21 | C21 | C22 | H24 | 157.0° | 37.9° |
| H21 | C21 | N2 | H26 | 59.6° | 56.2° |
| H21 | C21 | N2 | H22 | 60.5° | 67.8° |
| H3 | C1 | H1 | H2 | 119.9° | 120.0° |
