A1BXR
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 | 1.42Å | |
| 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 | 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 | 1.50Å | |
| C14 | C15 | sing | 1.55Å | 1.53Å | |
| C15 | N2 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.55Å | 1.53Å | |
| C10 | C17 | sing | 1.41Å | 1.43Å | Aromatic |
| C17 | N3 | doub | 1.34Å | 1.37Å | Aromatic |
| C2 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C6 | C17 | sing | 1.42Å | 1.43Å | Aromatic |
| N1 | C16 | 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 | |
| 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 | |
| N2 | H22 | sing | 1.01Å | 1.00Å | |
| N2 | H19 | sing | 1.01Å | 1.00Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.6° | 119.2° |
| C1 | C2 | N3 | 117.7° | 119.1° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C3 | C4 | 120.3° | 119.9° |
| C3 | C2 | N3 | 122.7° | 121.8° |
| C2 | C3 | H4 | 119.8° | 120.1° |
| C3 | C4 | C5 | 120.7° | 120.9° |
| C3 | C4 | C6 | 118.6° | 118.1° |
| C4 | C3 | H4 | 119.9° | 120.0° |
| C4 | C5 | O1 | 113.2° | 109.5° |
| C5 | C4 | C6 | 120.7° | 121.0° |
| C4 | C5 | H6 | 108.5° | 109.5° |
| C4 | C5 | H5 | 108.6° | 109.5° |
| O1 | C5 | H6 | 108.5° | 109.4° |
| O1 | C5 | H5 | 108.5° | 109.4° |
| C5 | O1 | H7 | 109.5° | 114.0° |
| C4 | C6 | C7 | 122.9° | 121.4° |
| C4 | C6 | C17 | 117.9° | 119.0° |
| C6 | C7 | C8 | 120.6° | 119.6° |
| C7 | C6 | C17 | 119.2° | 119.6° |
| C6 | C7 | H8 | 119.7° | 120.2° |
| C7 | C8 | C9 | 120.0° | 120.9° |
| C8 | C7 | H8 | 119.7° | 120.2° |
| C7 | C8 | H9 | 120.0° | 119.6° |
| C8 | C9 | C10 | 121.9° | 121.1° |
| C9 | C8 | H9 | 120.0° | 119.6° |
| C8 | C9 | H10 | 119.1° | 119.5° |
| C9 | C10 | C11 | 119.4° | 120.1° |
| C9 | C10 | C17 | 119.1° | 119.7° |
| C10 | C9 | H10 | 119.0° | 119.5° |
| C10 | C11 | C12 | 115.4° | 109.4° |
| C11 | C10 | C17 | 121.4° | 120.1° |
| C10 | C11 | H12 | 108.0° | 109.5° |
| C10 | C11 | H11 | 108.0° | 109.4° |
| C11 | C12 | O2 | 122.0° | 120.0° |
| C11 | C12 | N1 | 117.8° | 120.0° |
| C12 | C11 | H12 | 108.0° | 109.5° |
| C12 | C11 | H11 | 108.0° | 109.4° |
| O2 | C12 | N1 | 120.2° | 120.0° |
| C12 | N1 | C13 | 126.0° | 125.7° |
| C12 | N1 | C16 | 123.0° | 125.6° |
| N1 | C13 | C14 | 103.2° | 107.3° |
| C13 | N1 | C16 | 111.0° | 108.7° |
| N1 | C13 | H14 | 111.0° | 109.9° |
| N1 | C13 | H13 | 111.0° | 109.9° |
| C13 | C14 | C15 | 103.5° | 102.9° |
| C14 | C13 | H14 | 111.0° | 109.9° |
| C14 | C13 | H13 | 111.0° | 109.9° |
| C13 | C14 | H16 | 111.0° | 110.8° |
| C13 | C14 | H15 | 110.9° | 110.7° |
| C14 | C15 | N2 | 112.0° | 111.0° |
| C14 | C15 | C16 | 105.0° | 101.6° |
| C14 | C15 | H17 | 108.4° | 111.1° |
| C15 | C14 | H16 | 110.9° | 110.7° |
| C15 | C14 | H15 | 111.0° | 110.7° |
| N2 | C15 | C16 | 113.7° | 111.0° |
| N2 | C15 | H17 | 109.2° | 110.9° |
| C15 | N2 | H22 | 109.5° | 111.0° |
| C15 | N2 | H19 | 109.4° | 111.0° |
| C15 | C16 | N1 | 104.2° | 104.8° |
| C16 | C15 | H17 | 108.3° | 111.0° |
| C15 | C16 | H21 | 110.8° | 110.4° |
| C15 | C16 | H20 | 110.8° | 110.4° |
| C10 | C17 | N3 | 119.3° | 121.1° |
| C10 | C17 | C6 | 119.2° | 119.1° |
| C17 | N3 | C2 | 119.0° | 121.3° |
| N3 | C17 | C6 | 121.5° | 119.8° |
| N1 | C16 | H21 | 110.8° | 110.4° |
| N1 | C16 | H20 | 110.8° | 110.4° |
| H6 | C5 | H5 | 109.5° | 109.4° |
| H14 | C13 | H13 | 109.5° | 110.0° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H12 | C11 | H11 | 109.5° | 109.5° |
| H16 | C14 | H15 | 109.5° | 110.8° |
| H22 | N2 | H19 | 109.4° | 111.0° |
| H21 | C16 | H20 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N3 | 179.6° | 179.9° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | N3 | C17 | 179.5° | 180.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.1° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.6° | 180.0° |
| C2 | C3 | C4 | C6 | 0.4° | 0.1° |
| C3 | C2 | N3 | C17 | 0.1° | 0.0° |
| C3 | C2 | C1 | H3 | 179.6° | 90.0° |
| C3 | C2 | C1 | H1 | 60.4° | 149.9° |
| C3 | C2 | C1 | H2 | 59.6° | 30.0° |
| C3 | C4 | C5 | C6 | 180.0° | 180.0° |
| C3 | C4 | C5 | O1 | 4.7° | 0.0° |
| C3 | C4 | C6 | C7 | 179.7° | 180.0° |
| C4 | C3 | C2 | N3 | 0.3° | 0.1° |
| C3 | C4 | C6 | C17 | 0.1° | 0.0° |
| C3 | C4 | C5 | H6 | 125.3° | 120.0° |
| C3 | C4 | C5 | H5 | 115.8° | 120.0° |
| C4 | C5 | O1 | H6 | 120.5° | 120.0° |
| C4 | C5 | O1 | H5 | 120.6° | 120.0° |
| C5 | C4 | C6 | C7 | 0.3° | 0.0° |
| C5 | C4 | C6 | C17 | 179.9° | 180.0° |
| C4 | C5 | H6 | H5 | 118.3° | 120.0° |
| C5 | C4 | C3 | H4 | 0.5° | 0.0° |
| C4 | C5 | O1 | H7 | 180.0° | 179.9° |
| O1 | C5 | C4 | C6 | 175.2° | 180.0° |
| O1 | C5 | H6 | H5 | 118.3° | 119.9° |
| C4 | C6 | C7 | C17 | 179.6° | 180.0° |
| C4 | C6 | C7 | C8 | 179.8° | 180.0° |
| C4 | C6 | C17 | C10 | 179.2° | 179.9° |
| C4 | C6 | C17 | N3 | 0.3° | 0.0° |
| C6 | C4 | C5 | H6 | 54.7° | 60.0° |
| C6 | C4 | C5 | H5 | 64.2° | 60.0° |
| C4 | C6 | C7 | H8 | 0.2° | 0.0° |
| C6 | C4 | C3 | H4 | 179.6° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.5° | 0.1° |
| C7 | C6 | C17 | C10 | 0.4° | 0.0° |
| C7 | C6 | C17 | N3 | 179.3° | 179.9° |
| C6 | C7 | C8 | H9 | 179.5° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C7 | C6 | C17 | 0.2° | 0.1° |
| C7 | C8 | C9 | H10 | 179.8° | 179.9° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 178.7° | 180.0° |
| C8 | C9 | C10 | C17 | 0.4° | 0.1° |
| C9 | C8 | C7 | H8 | 179.5° | 180.0° |
| C9 | C10 | C11 | C17 | 178.2° | 179.9° |
| C9 | C10 | C11 | C12 | 95.7° | 95.1° |
| C9 | C10 | C17 | N3 | 179.6° | 180.0° |
| C9 | C10 | C17 | C6 | 0.7° | 0.1° |
| C10 | C9 | C8 | H9 | 179.8° | 179.9° |
| C9 | C10 | C11 | H12 | 143.4° | 24.9° |
| C9 | C10 | C11 | H11 | 25.1° | 144.9° |
| C10 | C11 | C12 | H12 | 120.9° | 120.0° |
| C10 | C11 | C12 | H11 | 120.9° | 119.9° |
| C10 | C11 | C12 | O2 | 2.0° | 0.1° |
| C10 | C11 | C12 | N1 | 177.8° | 180.0° |
| C11 | C10 | C17 | N3 | 2.2° | 0.1° |
| C11 | C10 | C17 | C6 | 178.9° | 180.0° |
| C11 | C10 | C9 | H10 | 1.3° | 0.1° |
| C10 | C11 | H12 | H11 | 117.4° | 120.0° |
| C11 | C12 | O2 | N1 | 179.7° | 179.9° |
| C11 | C12 | N1 | C13 | 1.6° | 0.0° |
| C12 | C11 | C10 | C17 | 86.1° | 85.0° |
| C11 | C12 | N1 | C16 | 177.1° | 179.7° |
| C12 | C11 | H12 | H11 | 117.3° | 120.0° |
| O2 | C12 | N1 | C13 | 178.6° | 179.9° |
| O2 | C12 | N1 | C16 | 2.7° | 0.2° |
| O2 | C12 | C11 | H12 | 122.8° | 120.0° |
| O2 | C12 | C11 | H11 | 118.9° | 120.0° |
| C12 | N1 | C13 | C16 | 178.8° | 179.8° |
| C12 | N1 | C13 | C14 | 155.6° | 178.7° |
| C12 | N1 | C16 | C15 | 176.3° | 155.7° |
| C12 | N1 | C13 | H14 | 85.4° | 59.3° |
| C12 | N1 | C13 | H13 | 36.6° | 61.9° |
| N1 | C12 | C11 | H12 | 56.9° | 59.9° |
| N1 | C12 | C11 | H11 | 61.4° | 60.1° |
| C12 | N1 | C16 | H21 | 64.5° | 85.5° |
| C12 | N1 | C16 | H20 | 57.2° | 36.8° |
| N1 | C13 | C14 | H14 | 119.0° | 119.4° |
| N1 | C13 | C14 | H13 | 119.0° | 119.4° |
| N1 | C13 | C14 | C15 | 35.5° | 22.2° |
| C13 | N1 | C16 | C15 | 4.8° | 24.1° |
| N1 | C13 | H14 | H13 | 122.9° | 121.1° |
| N1 | C13 | C14 | H16 | 154.5° | 140.5° |
| N1 | C13 | C14 | H15 | 83.6° | 96.2° |
| C13 | N1 | C16 | H21 | 114.4° | 94.7° |
| C13 | N1 | C16 | H20 | 124.0° | 143.0° |
| C13 | C14 | C15 | H16 | 119.1° | 118.4° |
| C13 | C14 | C15 | H15 | 119.0° | 118.4° |
| C13 | C14 | C15 | N2 | 157.0° | 153.6° |
| C13 | C14 | C15 | C16 | 33.2° | 35.5° |
| C14 | C13 | N1 | C16 | 25.6° | 1.1° |
| C14 | C13 | H14 | H13 | 122.9° | 121.1° |
| C13 | C14 | C15 | H17 | 82.4° | 82.6° |
| C13 | C14 | H16 | H15 | 122.8° | 123.3° |
| C14 | C15 | N2 | C16 | 118.8° | 112.2° |
| C14 | C15 | N2 | H17 | 120.1° | 124.0° |
| C14 | C15 | C16 | H17 | 115.6° | 118.1° |
| C14 | C15 | C16 | N1 | 17.7° | 37.0° |
| C15 | C14 | C13 | H14 | 83.5° | 97.2° |
| C15 | C14 | C13 | H13 | 154.5° | 141.6° |
| C15 | C14 | H16 | H15 | 122.8° | 123.2° |
| C14 | C15 | N2 | H22 | 180.0° | 67.8° |
| C14 | C15 | N2 | H19 | 60.0° | 56.2° |
| C14 | C15 | C16 | H21 | 136.8° | 81.8° |
| C14 | C15 | C16 | H20 | 101.5° | 155.8° |
| N2 | C15 | C16 | H17 | 121.6° | 123.8° |
| N2 | C15 | C16 | N1 | 140.4° | 155.1° |
| N2 | C15 | C14 | H16 | 83.9° | 88.0° |
| N2 | C15 | C14 | H15 | 38.0° | 35.2° |
| C15 | N2 | H22 | H19 | 120.0° | 123.9° |
| N2 | C15 | C16 | H21 | 100.4° | 36.3° |
| N2 | C15 | C16 | H20 | 21.2° | 86.0° |
| C15 | C16 | N1 | H21 | 119.2° | 118.8° |
| C15 | C16 | N1 | H20 | 119.2° | 118.9° |
| C16 | C15 | C14 | H16 | 152.3° | 153.9° |
| C16 | C15 | C14 | H15 | 85.9° | 82.9° |
| C16 | C15 | N2 | H22 | 61.2° | 180.0° |
| C16 | C15 | N2 | H19 | 178.8° | 56.1° |
| C15 | C16 | H21 | H20 | 122.4° | 122.3° |
| C10 | C17 | N3 | C6 | 178.8° | 179.9° |
| C10 | C17 | N3 | C2 | 179.3° | 179.9° |
| C17 | C10 | C9 | H10 | 179.6° | 180.0° |
| C17 | C10 | C11 | H12 | 34.8° | 155.0° |
| C17 | C10 | C11 | H11 | 153.1° | 34.9° |
| C2 | N3 | C17 | C6 | 0.4° | 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° |
| C17 | C6 | C7 | H8 | 179.8° | 180.0° |
| C16 | N1 | C13 | H14 | 93.4° | 120.5° |
| C16 | N1 | C13 | H13 | 144.6° | 118.4° |
| N1 | C16 | C15 | H17 | 97.9° | 81.1° |
| N1 | C16 | H21 | H20 | 122.4° | 122.3° |
| H6 | C5 | O1 | H7 | 59.4° | 60.0° |
| H5 | C5 | O1 | H7 | 59.4° | 59.9° |
| H8 | C7 | C8 | H9 | 0.5° | 0.0° |
| H9 | C8 | C9 | H10 | 0.2° | 0.0° |
| H14 | C13 | C14 | H16 | 35.5° | 21.1° |
| H14 | C13 | C14 | H15 | 157.4° | 144.4° |
| H13 | C13 | C14 | H16 | 86.5° | 100.0° |
| H13 | C13 | C14 | H15 | 35.4° | 23.3° |
| H17 | C15 | C14 | H16 | 36.7° | 35.9° |
| H17 | C15 | C14 | H15 | 158.6° | 159.1° |
| H17 | C15 | N2 | H22 | 59.9° | 56.2° |
| H17 | C15 | N2 | H19 | 60.1° | 179.9° |
| H17 | C15 | C16 | H21 | 21.2° | 160.1° |
| H17 | C15 | C16 | H20 | 142.9° | 37.7° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
