A1BXS
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 | 1.51Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | O2 | doub | 1.21Å | 1.22Å | |
| C12 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.54Å | 1.51Å | |
| C14 | C15 | sing | 1.55Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | N2 | sing | 1.47Å | 1.46Å | |
| C15 | C17 | sing | 1.55Å | 1.53Å | |
| C10 | C18 | sing | 1.41Å | 1.42Å | Aromatic |
| C18 | N3 | doub | 1.34Å | 1.37Å | Aromatic |
| C2 | N3 | sing | 1.31Å | 1.32Å | Aromatic |
| C6 | C18 | sing | 1.42Å | 1.43Å | Aromatic |
| N1 | C17 | 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 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | 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 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H24 | sing | 1.01Å | 1.00Å | |
| N2 | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.9° | 119.1° |
| C1 | C2 | N3 | 117.6° | 119.1° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C3 | C4 | 120.4° | 119.9° |
| C3 | C2 | N3 | 122.5° | 121.7° |
| C2 | C3 | H4 | 119.8° | 120.0° |
| C3 | C4 | C5 | 120.8° | 120.9° |
| C3 | C4 | C6 | 118.5° | 118.2° |
| C4 | C3 | H4 | 119.8° | 120.1° |
| C4 | C5 | O1 | 113.2° | 109.5° |
| C5 | C4 | C6 | 120.7° | 120.9° |
| C4 | C5 | H6 | 108.6° | 109.5° |
| C4 | C5 | H5 | 108.5° | 109.5° |
| O1 | C5 | H6 | 108.5° | 109.4° |
| O1 | C5 | H5 | 108.5° | 109.5° |
| C5 | O1 | H7 | 109.5° | 114.0° |
| C4 | C6 | C7 | 123.1° | 121.4° |
| C4 | C6 | C18 | 117.8° | 119.0° |
| C6 | C7 | C8 | 120.7° | 119.6° |
| C7 | C6 | C18 | 119.1° | 119.6° |
| C6 | C7 | H8 | 119.6° | 120.2° |
| C7 | C8 | C9 | 119.9° | 120.9° |
| C8 | C7 | H8 | 119.6° | 120.2° |
| C7 | C8 | H9 | 120.0° | 119.6° |
| C8 | C9 | C10 | 121.8° | 121.1° |
| C9 | C8 | H9 | 120.0° | 119.5° |
| C8 | C9 | H10 | 119.1° | 119.5° |
| C9 | C10 | C11 | 119.7° | 120.2° |
| C9 | C10 | C18 | 119.1° | 119.7° |
| C10 | C9 | H10 | 119.1° | 119.4° |
| C10 | C11 | C12 | 115.8° | 109.5° |
| C11 | C10 | C18 | 121.1° | 120.1° |
| C10 | C11 | H12 | 107.8° | 109.5° |
| C10 | C11 | H11 | 107.8° | 109.5° |
| C11 | C12 | O2 | 121.9° | 120.0° |
| C11 | C12 | N1 | 117.8° | 120.0° |
| C12 | C11 | H12 | 107.9° | 109.4° |
| C12 | C11 | H11 | 107.9° | 109.5° |
| O2 | C12 | N1 | 120.3° | 120.0° |
| C12 | N1 | C13 | 126.3° | 125.6° |
| C12 | N1 | C17 | 122.3° | 125.7° |
| N1 | C13 | C14 | 103.5° | 107.2° |
| C13 | N1 | C17 | 111.4° | 108.7° |
| N1 | C13 | H14 | 110.9° | 109.9° |
| N1 | C13 | H13 | 110.9° | 109.9° |
| C13 | C14 | C15 | 104.5° | 102.9° |
| C14 | C13 | H14 | 110.9° | 109.8° |
| C14 | C13 | H13 | 111.0° | 109.9° |
| C13 | C14 | H16 | 110.7° | 110.7° |
| C13 | C14 | H15 | 110.7° | 110.7° |
| C14 | C15 | C16 | 113.7° | 111.0° |
| C14 | C15 | C17 | 103.7° | 101.6° |
| C14 | C15 | H17 | 108.5° | 111.0° |
| C15 | C14 | H16 | 110.7° | 110.7° |
| C15 | C14 | H15 | 110.7° | 110.7° |
| C15 | C16 | N2 | 114.9° | 109.5° |
| C16 | C15 | C17 | 113.7° | 111.0° |
| C16 | C15 | H17 | 108.5° | 110.9° |
| C15 | C16 | H19 | 108.1° | 109.5° |
| C15 | C16 | H18 | 108.1° | 109.5° |
| N2 | C16 | H19 | 108.1° | 109.5° |
| N2 | C16 | H18 | 108.1° | 109.5° |
| C16 | N2 | H24 | 109.5° | 111.0° |
| C16 | N2 | H20 | 109.5° | 111.0° |
| C15 | C17 | N1 | 104.6° | 104.9° |
| C17 | C15 | H17 | 108.4° | 111.0° |
| C15 | C17 | H23 | 110.7° | 110.4° |
| C15 | C17 | H22 | 110.7° | 110.4° |
| C10 | C18 | N3 | 119.1° | 121.0° |
| C10 | C18 | C6 | 119.3° | 119.1° |
| C18 | N3 | C2 | 119.1° | 121.3° |
| N3 | C18 | C6 | 121.6° | 119.9° |
| N1 | C17 | H23 | 110.7° | 110.4° |
| N1 | C17 | H22 | 110.7° | 110.4° |
| H6 | C5 | H5 | 109.5° | 109.5° |
| H14 | C13 | H13 | 109.5° | 110.0° |
| H23 | C17 | H22 | 109.4° | 110.4° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H12 | C11 | H11 | 109.5° | 109.4° |
| H16 | C14 | H15 | 109.5° | 110.8° |
| H19 | C16 | H18 | 109.5° | 109.5° |
| H24 | N2 | H20 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N3 | 179.6° | 180.0° |
| C1 | C2 | C3 | C4 | 179.5° | 180.0° |
| C1 | C2 | N3 | C18 | 179.4° | 179.9° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.5° | 0.1° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C6 | 0.0° | 0.1° |
| C3 | C2 | N3 | C18 | 0.2° | 0.0° |
| C3 | C2 | C1 | H3 | 179.6° | 90.0° |
| C3 | C2 | C1 | H1 | 60.4° | 150.0° |
| C3 | C2 | C1 | H2 | 59.6° | 30.1° |
| C3 | C4 | C5 | C6 | 180.0° | 179.9° |
| C3 | C4 | C5 | O1 | 15.9° | 0.1° |
| C3 | C4 | C6 | C7 | 179.6° | 179.9° |
| C4 | C3 | C2 | N3 | 0.1° | 0.0° |
| C3 | C4 | C6 | C18 | 0.0° | 0.1° |
| C3 | C4 | C5 | H6 | 104.7° | 120.1° |
| C3 | C4 | C5 | H5 | 136.4° | 119.9° |
| C4 | C5 | O1 | H6 | 120.6° | 120.0° |
| C4 | C5 | O1 | H5 | 120.5° | 120.0° |
| C5 | C4 | C6 | C7 | 0.5° | 0.0° |
| C5 | C4 | C6 | C18 | 180.0° | 180.0° |
| C4 | C5 | H6 | H5 | 118.3° | 120.0° |
| C5 | C4 | C3 | H4 | 0.0° | 0.1° |
| C4 | C5 | O1 | H7 | 180.0° | 180.0° |
| O1 | C5 | C4 | C6 | 164.1° | 180.0° |
| O1 | C5 | H6 | H5 | 118.3° | 120.0° |
| C4 | C6 | C7 | C18 | 179.6° | 180.0° |
| C4 | C6 | C7 | C8 | 179.8° | 180.0° |
| C4 | C6 | C18 | C10 | 179.7° | 179.9° |
| C4 | C6 | C18 | N3 | 0.2° | 0.0° |
| C6 | C4 | C5 | H6 | 75.4° | 60.1° |
| C6 | C4 | C5 | H5 | 43.6° | 59.9° |
| C4 | C6 | C7 | H8 | 0.2° | 0.0° |
| C6 | C4 | C3 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C7 | C6 | C18 | C10 | 0.1° | 0.1° |
| C7 | C6 | C18 | N3 | 179.4° | 180.0° |
| C6 | C7 | C8 | H9 | 179.6° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C8 | C7 | C6 | C18 | 0.3° | 0.0° |
| C7 | C8 | C9 | H10 | 179.7° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 178.4° | 180.0° |
| C8 | C9 | C10 | C18 | 0.2° | 0.1° |
| C9 | C8 | C7 | H8 | 179.6° | 180.0° |
| C9 | C10 | C11 | C18 | 178.5° | 179.9° |
| C9 | C10 | C11 | C12 | 91.2° | 95.0° |
| C9 | C10 | C18 | N3 | 179.5° | 180.0° |
| C9 | C10 | C18 | C6 | 0.1° | 0.1° |
| C10 | C9 | C8 | H9 | 179.7° | 180.0° |
| C9 | C10 | C11 | H12 | 147.8° | 25.0° |
| C9 | C10 | C11 | H11 | 29.7° | 145.0° |
| C10 | C11 | C12 | H12 | 120.9° | 120.0° |
| C10 | C11 | C12 | H11 | 120.9° | 120.1° |
| C10 | C11 | C12 | O2 | 3.0° | 0.0° |
| C10 | C11 | C12 | N1 | 176.1° | 180.0° |
| C11 | C10 | C18 | N3 | 2.0° | 0.0° |
| C11 | C10 | C18 | C6 | 178.4° | 180.0° |
| C11 | C10 | C9 | H10 | 1.6° | 0.0° |
| C10 | C11 | H12 | H11 | 117.1° | 120.0° |
| C11 | C12 | O2 | N1 | 179.2° | 180.0° |
| C11 | C12 | N1 | C13 | 13.5° | 0.0° |
| C12 | C11 | C10 | C18 | 90.3° | 85.0° |
| C11 | C12 | N1 | C17 | 166.2° | 179.7° |
| C12 | C11 | H12 | H11 | 117.1° | 120.0° |
| O2 | C12 | N1 | C13 | 165.7° | 180.0° |
| O2 | C12 | N1 | C17 | 14.6° | 0.3° |
| O2 | C12 | C11 | H12 | 124.0° | 120.0° |
| O2 | C12 | C11 | H11 | 117.9° | 120.1° |
| C12 | N1 | C13 | C17 | 179.8° | 179.8° |
| C12 | N1 | C13 | C14 | 161.5° | 179.2° |
| C12 | N1 | C17 | C15 | 176.9° | 156.1° |
| C12 | N1 | C13 | H14 | 79.5° | 59.8° |
| C12 | N1 | C13 | H13 | 42.4° | 61.4° |
| C12 | N1 | C17 | H23 | 57.7° | 85.0° |
| C12 | N1 | C17 | H22 | 63.8° | 37.3° |
| N1 | C12 | C11 | H12 | 55.2° | 60.0° |
| N1 | C12 | C11 | H11 | 62.9° | 59.9° |
| N1 | C13 | C14 | H14 | 119.0° | 119.4° |
| N1 | C13 | C14 | H13 | 119.1° | 119.4° |
| N1 | C13 | C14 | C15 | 32.4° | 22.2° |
| C13 | N1 | C17 | C15 | 3.3° | 24.1° |
| N1 | C13 | H14 | H13 | 122.7° | 121.2° |
| C13 | N1 | C17 | H23 | 122.5° | 94.7° |
| C13 | N1 | C17 | H22 | 116.0° | 143.0° |
| N1 | C13 | C14 | H16 | 151.6° | 140.6° |
| N1 | C13 | C14 | H15 | 86.8° | 96.2° |
| C13 | C14 | C15 | H16 | 119.2° | 118.3° |
| C13 | C14 | C15 | H15 | 119.2° | 118.4° |
| C13 | C14 | C15 | C16 | 158.7° | 153.6° |
| C13 | C14 | C15 | C17 | 34.7° | 35.5° |
| C14 | C13 | N1 | C17 | 18.3° | 1.1° |
| C14 | C13 | H14 | H13 | 122.8° | 121.1° |
| C13 | C14 | C15 | H17 | 80.5° | 82.6° |
| C13 | C14 | H16 | H15 | 122.3° | 123.2° |
| C14 | C15 | C16 | C17 | 118.4° | 112.2° |
| C14 | C15 | C16 | H17 | 120.8° | 123.9° |
| C14 | C15 | C16 | N2 | 74.5° | 72.8° |
| C14 | C15 | C17 | H17 | 115.1° | 118.1° |
| C14 | C15 | C17 | N1 | 23.2° | 37.0° |
| C15 | C14 | C13 | H14 | 86.7° | 97.2° |
| C15 | C14 | C13 | H13 | 151.4° | 141.6° |
| C14 | C15 | C17 | H23 | 142.4° | 81.9° |
| C14 | C15 | C17 | H22 | 96.1° | 155.8° |
| C15 | C14 | H16 | H15 | 122.3° | 123.3° |
| C14 | C15 | C16 | H19 | 164.6° | 47.2° |
| C14 | C15 | C16 | H18 | 46.2° | 167.2° |
| C15 | C16 | N2 | H19 | 120.8° | 120.0° |
| C15 | C16 | N2 | H18 | 120.8° | 120.0° |
| C16 | C15 | C17 | H17 | 120.8° | 123.9° |
| C16 | C15 | C17 | N1 | 147.2° | 155.1° |
| C16 | C15 | C17 | H23 | 93.6° | 36.2° |
| C16 | C15 | C17 | H22 | 27.9° | 86.1° |
| C16 | C15 | C14 | H16 | 82.1° | 88.1° |
| C16 | C15 | C14 | H15 | 39.5° | 35.2° |
| C15 | C16 | H19 | H18 | 117.5° | 120.0° |
| C15 | C16 | N2 | H24 | 180.0° | 56.0° |
| C15 | C16 | N2 | H20 | 60.0° | 180.0° |
| N2 | C16 | C15 | C17 | 43.9° | 175.0° |
| N2 | C16 | C15 | H17 | 164.7° | 51.1° |
| N2 | C16 | H19 | H18 | 117.5° | 120.0° |
| C16 | N2 | H24 | H20 | 120.0° | 123.9° |
| C15 | C17 | N1 | H23 | 119.2° | 118.9° |
| C15 | C17 | N1 | H22 | 119.2° | 118.9° |
| C15 | C17 | H23 | H22 | 122.2° | 122.3° |
| C17 | C15 | C14 | H16 | 153.9° | 153.8° |
| C17 | C15 | C14 | H15 | 84.5° | 82.9° |
| C17 | C15 | C16 | H19 | 76.9° | 65.0° |
| C17 | C15 | C16 | H18 | 164.7° | 55.0° |
| C10 | C18 | N3 | C6 | 179.5° | 180.0° |
| C10 | C18 | N3 | C2 | 179.8° | 180.0° |
| C18 | C10 | C9 | H10 | 179.8° | 180.0° |
| C18 | C10 | C11 | H12 | 30.7° | 155.1° |
| C18 | C10 | C11 | H11 | 148.8° | 35.1° |
| C2 | N3 | C18 | C6 | 0.2° | 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 | 179.9° | 180.0° |
| C18 | C6 | C7 | H8 | 179.8° | 180.0° |
| C17 | N1 | C13 | H14 | 100.7° | 120.4° |
| C17 | N1 | C13 | H13 | 137.4° | 118.4° |
| N1 | C17 | C15 | H17 | 92.0° | 81.1° |
| N1 | C17 | H23 | H22 | 122.3° | 122.3° |
| H6 | C5 | O1 | H7 | 59.5° | 60.0° |
| H5 | C5 | O1 | H7 | 59.5° | 60.0° |
| H8 | C7 | C8 | H9 | 0.4° | 0.0° |
| H9 | C8 | C9 | H10 | 0.3° | 0.0° |
| H14 | C13 | C14 | H16 | 32.6° | 21.1° |
| H14 | C13 | C14 | H15 | 154.2° | 144.4° |
| H13 | C13 | C14 | H16 | 89.4° | 100.0° |
| H13 | C13 | C14 | H15 | 32.2° | 23.2° |
| H17 | C15 | C17 | H23 | 27.2° | 160.1° |
| H17 | C15 | C17 | H22 | 148.8° | 37.8° |
| H17 | C15 | C14 | H16 | 38.7° | 35.8° |
| H17 | C15 | C14 | H15 | 160.4° | 159.0° |
| H17 | C15 | C16 | H19 | 43.9° | 171.1° |
| H17 | C15 | C16 | H18 | 74.6° | 68.9° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H19 | C16 | N2 | H24 | 59.2° | 63.9° |
| H19 | C16 | N2 | H20 | 179.2° | 60.0° |
| H18 | C16 | N2 | H24 | 59.2° | 176.0° |
| H18 | C16 | N2 | H20 | 60.8° | 60.0° |
