A1BXO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | C3 | sing | 1.34Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.42Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C9 | sing | 1.35Å | 1.36Å | |
| C9 | O1 | doub | 1.21Å | 1.22Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | N3 | sing | 1.47Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C4 | C16 | sing | 1.41Å | 1.43Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | O2 | sing | 1.43Å | 1.42Å | |
| C16 | C18 | doub | 1.37Å | 1.37Å | Aromatic |
| C2 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.41Å | 1.43Å | Aromatic |
| C10 | C15 | sing | 1.53Å | 1.53Å | |
| N3 | H16 | sing | 1.01Å | 1.00Å | |
| N3 | H15 | sing | 1.01Å | 1.00Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| O2 | H23 | sing | 0.97Å | 0.95Å | |
| C18 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 116.9° | 119.2° |
| C1 | C2 | C18 | 120.3° | 119.1° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | N1 | C3 | 119.2° | 121.3° |
| N1 | C2 | C18 | 122.8° | 121.8° |
| N1 | C3 | C4 | 121.4° | 119.9° |
| N1 | C3 | C8 | 119.7° | 121.1° |
| C3 | C4 | C5 | 118.9° | 119.7° |
| C3 | C4 | C16 | 118.4° | 119.0° |
| C4 | C3 | C8 | 118.9° | 119.0° |
| C4 | C5 | C6 | 120.7° | 119.9° |
| C5 | C4 | C16 | 122.7° | 121.3° |
| C4 | C5 | H4 | 119.7° | 120.0° |
| C5 | C6 | C7 | 120.8° | 121.0° |
| C6 | C5 | H4 | 119.6° | 120.1° |
| C5 | C6 | H5 | 119.6° | 119.5° |
| C6 | C7 | C8 | 120.9° | 120.8° |
| C7 | C6 | H5 | 119.6° | 119.5° |
| C6 | C7 | H6 | 119.6° | 119.6° |
| C7 | C8 | N2 | 121.7° | 120.2° |
| C7 | C8 | C3 | 119.6° | 119.5° |
| C8 | C7 | H6 | 119.5° | 119.6° |
| C8 | N2 | C9 | 121.3° | 120.0° |
| N2 | C8 | C3 | 118.3° | 120.2° |
| C8 | N2 | H7 | 119.3° | 120.0° |
| N2 | C9 | O1 | 122.4° | 120.0° |
| N2 | C9 | C10 | 118.6° | 120.0° |
| C9 | N2 | H7 | 119.4° | 120.0° |
| O1 | C9 | C10 | 118.9° | 120.0° |
| C9 | C10 | C11 | 114.8° | 109.5° |
| C9 | C10 | C15 | 112.8° | 109.5° |
| C9 | C10 | H8 | 106.5° | 109.4° |
| C10 | C11 | C12 | 110.5° | 109.5° |
| C11 | C10 | C15 | 109.2° | 109.5° |
| C11 | C10 | H8 | 106.5° | 109.4° |
| C10 | C11 | H10 | 109.2° | 109.4° |
| C10 | C11 | H9 | 109.2° | 109.5° |
| C11 | C12 | C13 | 111.5° | 109.5° |
| C12 | C11 | H10 | 109.2° | 109.5° |
| C12 | C11 | H9 | 109.2° | 109.5° |
| C11 | C12 | H12 | 109.0° | 109.5° |
| C11 | C12 | H11 | 109.0° | 109.5° |
| C12 | C13 | N3 | 110.2° | 109.5° |
| C12 | C13 | C14 | 112.3° | 109.5° |
| C12 | C13 | H13 | 108.0° | 109.5° |
| C13 | C12 | H12 | 108.9° | 109.4° |
| C13 | C12 | H11 | 108.9° | 109.5° |
| N3 | C13 | C14 | 109.9° | 109.4° |
| C13 | N3 | H16 | 109.5° | 111.0° |
| C13 | N3 | H15 | 109.4° | 111.1° |
| N3 | C13 | H13 | 108.2° | 109.5° |
| C13 | C14 | C15 | 111.5° | 109.5° |
| C14 | C13 | H13 | 108.1° | 109.4° |
| C13 | C14 | H17 | 109.0° | 109.5° |
| C13 | C14 | H18 | 109.0° | 109.4° |
| C14 | C15 | C10 | 111.2° | 109.4° |
| C14 | C15 | H19 | 109.1° | 109.4° |
| C14 | C15 | H20 | 109.0° | 109.5° |
| C15 | C14 | H17 | 109.0° | 109.5° |
| C15 | C14 | H18 | 109.0° | 109.5° |
| C4 | C16 | C17 | 119.6° | 120.9° |
| C4 | C16 | C18 | 118.2° | 118.2° |
| C16 | C17 | O2 | 113.9° | 109.5° |
| C17 | C16 | C18 | 122.2° | 120.9° |
| C16 | C17 | H22 | 108.3° | 109.5° |
| C16 | C17 | H21 | 108.3° | 109.5° |
| O2 | C17 | H22 | 108.4° | 109.5° |
| O2 | C17 | H21 | 108.4° | 109.4° |
| C17 | O2 | H23 | 109.5° | 114.0° |
| C16 | C18 | C2 | 120.1° | 119.9° |
| C16 | C18 | H24 | 119.9° | 120.0° |
| C2 | C18 | H24 | 120.0° | 120.1° |
| C15 | C10 | H8 | 106.5° | 109.5° |
| C10 | C15 | H19 | 109.0° | 109.5° |
| C10 | C15 | H20 | 109.0° | 109.4° |
| H16 | N3 | H15 | 109.5° | 111.0° |
| H19 | C15 | H20 | 109.5° | 109.6° |
| H22 | C17 | H21 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H10 | C11 | H9 | 109.5° | 109.5° |
| H12 | C12 | H11 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C18 | 179.8° | 180.0° |
| C1 | C2 | N1 | C3 | 179.4° | 180.0° |
| C1 | C2 | C18 | C16 | 179.6° | 180.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C18 | H24 | 0.4° | 0.0° |
| C2 | N1 | C3 | C4 | 0.6° | 0.1° |
| N1 | C2 | C18 | C16 | 0.2° | 0.0° |
| C2 | N1 | C3 | C8 | 178.0° | 180.0° |
| N1 | C2 | C1 | H1 | 0.0° | 89.9° |
| N1 | C2 | C1 | H3 | 120.0° | 150.0° |
| N1 | C2 | C1 | H2 | 120.0° | 30.0° |
| N1 | C2 | C18 | H24 | 179.8° | 180.0° |
| N1 | C3 | C4 | C8 | 177.4° | 179.9° |
| N1 | C3 | C4 | C5 | 179.9° | 180.0° |
| N1 | C3 | C8 | C7 | 178.5° | 179.8° |
| N1 | C3 | C8 | N2 | 5.3° | 0.1° |
| N1 | C3 | C4 | C16 | 0.5° | 0.0° |
| C3 | N1 | C2 | C18 | 0.5° | 0.1° |
| C3 | C4 | C5 | C16 | 179.6° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C8 | C7 | 4.0° | 0.3° |
| C4 | C3 | C8 | N2 | 177.2° | 180.0° |
| C3 | C4 | C16 | C17 | 179.6° | 180.0° |
| C3 | C4 | C16 | C18 | 0.2° | 0.0° |
| C3 | C4 | C5 | H4 | 179.8° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.7° | 0.0° |
| C5 | C4 | C16 | C17 | 0.0° | 0.1° |
| C5 | C4 | C16 | C18 | 179.8° | 180.0° |
| C5 | C4 | C3 | C8 | 2.5° | 0.1° |
| C4 | C5 | C6 | H5 | 179.4° | 180.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.9° | 0.1° |
| C6 | C5 | C4 | C16 | 179.7° | 179.9° |
| C5 | C6 | C7 | H6 | 179.1° | 180.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | N2 | 176.2° | 180.0° |
| C6 | C7 | C8 | C3 | 3.3° | 0.3° |
| C7 | C6 | C5 | H4 | 179.3° | 180.0° |
| C7 | C8 | N2 | C3 | 173.0° | 179.7° |
| C7 | C8 | N2 | C9 | 69.1° | 34.6° |
| C8 | C7 | C6 | H5 | 179.1° | 179.8° |
| C7 | C8 | N2 | H7 | 110.9° | 145.3° |
| C8 | N2 | C9 | H7 | 180.0° | 179.9° |
| C8 | N2 | C9 | O1 | 16.6° | 4.4° |
| C8 | N2 | C9 | C10 | 160.9° | 175.5° |
| N2 | C8 | C7 | H6 | 3.8° | 0.2° |
| N2 | C9 | O1 | C10 | 177.6° | 179.9° |
| N2 | C9 | C10 | C11 | 30.0° | 180.0° |
| C9 | N2 | C8 | C3 | 103.9° | 145.1° |
| N2 | C9 | C10 | C15 | 96.1° | 59.9° |
| N2 | C9 | C10 | H8 | 147.5° | 60.1° |
| O1 | C9 | C10 | C11 | 147.7° | 0.1° |
| O1 | C9 | C10 | C15 | 86.3° | 119.9° |
| O1 | C9 | C10 | H8 | 30.1° | 120.0° |
| O1 | C9 | N2 | H7 | 163.4° | 175.5° |
| C9 | C10 | C11 | C15 | 127.8° | 120.0° |
| C9 | C10 | C11 | H8 | 117.6° | 119.9° |
| C9 | C10 | C11 | C12 | 169.0° | 180.0° |
| C9 | C10 | C15 | C14 | 177.6° | 180.0° |
| C9 | C10 | C15 | H8 | 116.4° | 120.0° |
| C9 | C10 | C15 | H19 | 62.1° | 60.0° |
| C9 | C10 | C15 | H20 | 57.4° | 60.1° |
| C10 | C9 | N2 | H7 | 19.1° | 4.6° |
| C9 | C10 | C11 | H10 | 70.8° | 60.1° |
| C9 | C10 | C11 | H9 | 48.9° | 59.9° |
| C10 | C11 | C12 | H10 | 120.1° | 119.9° |
| C10 | C11 | C12 | H9 | 120.2° | 120.0° |
| C10 | C11 | C12 | C13 | 12.0° | 60.0° |
| C11 | C10 | C15 | C14 | 53.4° | 60.0° |
| C11 | C10 | C15 | H8 | 114.6° | 120.0° |
| C11 | C10 | C15 | H19 | 66.8° | 179.9° |
| C11 | C10 | C15 | H20 | 173.7° | 60.0° |
| C10 | C11 | H10 | H9 | 119.5° | 120.0° |
| C10 | C11 | C12 | H12 | 132.3° | 60.0° |
| C10 | C11 | C12 | H11 | 108.3° | 180.0° |
| C11 | C12 | C13 | H12 | 120.3° | 120.0° |
| C11 | C12 | C13 | H11 | 120.3° | 120.0° |
| C11 | C12 | C13 | N3 | 170.1° | 60.0° |
| C11 | C12 | C13 | C14 | 47.2° | 60.0° |
| C12 | C11 | C10 | C15 | 63.1° | 60.0° |
| C12 | C11 | C10 | H8 | 51.5° | 60.0° |
| C11 | C12 | C13 | H13 | 71.9° | 180.0° |
| C12 | C11 | H10 | H9 | 119.5° | 120.1° |
| C11 | C12 | H12 | H11 | 119.1° | 120.0° |
| C12 | C13 | N3 | C14 | 124.3° | 120.0° |
| C12 | C13 | N3 | H13 | 117.9° | 120.1° |
| C12 | C13 | C14 | H13 | 119.1° | 120.0° |
| C12 | C13 | C14 | C15 | 56.9° | 60.0° |
| C12 | C13 | N3 | H16 | 180.0° | 60.0° |
| C12 | C13 | N3 | H15 | 60.0° | 176.0° |
| C13 | C12 | C11 | H10 | 108.1° | 60.0° |
| C13 | C12 | C11 | H9 | 132.2° | 180.0° |
| C13 | C12 | H12 | H11 | 119.1° | 119.9° |
| C12 | C13 | C14 | H17 | 63.4° | 180.0° |
| C12 | C13 | C14 | H18 | 177.2° | 60.0° |
| N3 | C13 | C14 | H13 | 117.9° | 119.9° |
| N3 | C13 | C14 | C15 | 179.9° | 60.0° |
| C13 | N3 | H16 | H15 | 120.0° | 124.1° |
| N3 | C13 | C12 | H12 | 49.8° | 180.0° |
| N3 | C13 | C12 | H11 | 69.6° | 60.0° |
| N3 | C13 | C14 | H17 | 59.6° | 60.0° |
| N3 | C13 | C14 | H18 | 59.8° | 180.0° |
| C13 | C14 | C15 | H17 | 120.3° | 120.1° |
| C13 | C14 | C15 | H18 | 120.3° | 119.9° |
| C13 | C14 | C15 | C10 | 5.1° | 60.0° |
| C14 | C13 | N3 | H16 | 55.7° | 180.0° |
| C14 | C13 | N3 | H15 | 64.3° | 56.0° |
| C13 | C14 | C15 | H19 | 125.4° | 179.9° |
| C13 | C14 | C15 | H20 | 115.2° | 60.0° |
| C14 | C13 | C12 | H12 | 73.1° | 60.0° |
| C14 | C13 | C12 | H11 | 167.5° | 180.0° |
| C13 | C14 | H17 | H18 | 119.1° | 120.0° |
| C14 | C15 | C10 | H19 | 120.3° | 119.9° |
| C14 | C15 | C10 | H20 | 120.2° | 120.0° |
| C14 | C15 | C10 | H8 | 61.2° | 60.0° |
| C15 | C14 | C13 | H13 | 62.2° | 180.0° |
| C14 | C15 | H19 | H20 | 119.2° | 120.0° |
| C15 | C14 | H17 | H18 | 119.1° | 120.0° |
| C4 | C16 | C17 | C18 | 179.8° | 180.0° |
| C4 | C16 | C17 | O2 | 163.0° | 180.0° |
| C4 | C16 | C18 | C2 | 0.1° | 0.0° |
| C16 | C4 | C3 | C8 | 177.9° | 179.9° |
| C16 | C4 | C5 | H4 | 0.3° | 0.1° |
| C4 | C16 | C17 | H22 | 42.4° | 59.9° |
| C4 | C16 | C17 | H21 | 76.3° | 60.0° |
| C4 | C16 | C18 | H24 | 179.9° | 180.0° |
| C16 | C17 | O2 | H22 | 120.6° | 120.1° |
| C16 | C17 | O2 | H21 | 120.6° | 120.0° |
| C17 | C16 | C18 | C2 | 179.7° | 180.0° |
| C16 | C17 | H22 | H21 | 118.0° | 120.0° |
| C16 | C17 | O2 | H23 | 180.0° | 180.0° |
| C17 | C16 | C18 | H24 | 0.3° | 0.0° |
| O2 | C17 | C16 | C18 | 16.7° | 0.0° |
| O2 | C17 | H22 | H21 | 118.0° | 120.0° |
| C16 | C18 | C2 | H24 | 180.0° | 180.0° |
| C18 | C16 | C17 | H22 | 137.4° | 120.1° |
| C18 | C16 | C17 | H21 | 103.9° | 120.0° |
| C18 | C2 | C1 | H1 | 179.8° | 90.0° |
| C18 | C2 | C1 | H3 | 59.8° | 30.0° |
| C18 | C2 | C1 | H2 | 60.1° | 150.1° |
| C3 | C8 | C7 | H6 | 176.8° | 179.9° |
| C3 | C8 | N2 | H7 | 76.1° | 35.0° |
| C10 | C15 | H19 | H20 | 119.2° | 120.0° |
| C15 | C10 | C11 | H10 | 57.0° | 60.0° |
| C15 | C10 | C11 | H9 | 176.7° | 179.9° |
| C10 | C15 | C14 | H17 | 115.2° | 180.0° |
| C10 | C15 | C14 | H18 | 125.4° | 60.0° |
| H16 | N3 | C13 | H13 | 62.1° | 60.1° |
| H15 | N3 | C13 | H13 | 177.9° | 63.9° |
| H4 | C5 | C6 | H5 | 0.7° | 0.0° |
| H5 | C6 | C7 | H6 | 0.9° | 0.0° |
| H8 | C10 | C15 | H19 | 178.5° | 60.0° |
| H8 | C10 | C15 | H20 | 59.1° | 179.9° |
| H8 | C10 | C11 | H10 | 171.6° | 180.0° |
| H8 | C10 | C11 | H9 | 68.7° | 60.0° |
| H13 | C13 | C12 | H12 | 167.8° | 59.9° |
| H13 | C13 | C12 | H11 | 48.4° | 60.0° |
| H13 | C13 | C14 | H17 | 177.5° | 60.0° |
| H13 | C13 | C14 | H18 | 58.1° | 60.0° |
| H19 | C15 | C14 | H17 | 5.1° | 60.0° |
| H19 | C15 | C14 | H18 | 114.3° | 60.0° |
| H20 | C15 | C14 | H17 | 124.5° | 60.1° |
| H20 | C15 | C14 | H18 | 5.2° | 179.9° |
| H22 | C17 | O2 | H23 | 59.3° | 59.9° |
| H21 | C17 | O2 | H23 | 59.4° | 60.0° |
| H1 | C1 | H3 | H2 | 120.0° | 120.0° |
| H10 | C11 | C12 | H12 | 12.1° | 180.0° |
| H10 | C11 | C12 | H11 | 131.6° | 60.0° |
| H9 | C11 | C12 | H12 | 107.6° | 60.0° |
| H9 | C11 | C12 | H11 | 11.8° | 60.0° |
