A1BXP
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 | 1.42Å | 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 | 1.38Å | Aromatic |
| C8 | N2 | sing | 1.40Å | 1.40Å | |
| N2 | C9 | sing | 1.35Å | 1.36Å | |
| C9 | O1 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.54Å | 1.54Å | |
| C11 | C12 | sing | 1.54Å | 1.53Å | |
| C12 | N3 | sing | 1.47Å | 1.45Å | |
| C12 | C13 | sing | 1.54Å | 1.53Å | |
| C4 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | O2 | sing | 1.43Å | 1.42Å | |
| C14 | C16 | doub | 1.37Å | 1.37Å | Aromatic |
| C2 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.41Å | 1.43Å | Aromatic |
| C10 | C13 | sing | 1.54Å | 1.54Å | |
| N3 | H13 | sing | 1.01Å | 1.00Å | |
| N3 | H12 | 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 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | 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 | H11 | sing | 1.09Å | 1.10Å | |
| O2 | H18 | sing | 0.97Å | 0.95Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 117.6° | 119.1° |
| C1 | C2 | C16 | 119.8° | 119.2° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | N1 | C3 | 119.2° | 121.4° |
| N1 | C2 | C16 | 122.6° | 121.7° |
| N1 | C3 | C4 | 121.6° | 119.9° |
| N1 | C3 | C8 | 119.5° | 121.0° |
| C3 | C4 | C5 | 119.0° | 119.8° |
| C3 | C4 | C14 | 118.0° | 119.0° |
| C4 | C3 | C8 | 118.9° | 119.0° |
| C4 | C5 | C6 | 120.7° | 119.9° |
| C5 | C4 | C14 | 123.0° | 121.3° |
| C4 | C5 | H4 | 119.6° | 120.1° |
| C5 | C6 | C7 | 120.8° | 120.9° |
| C6 | C5 | H4 | 119.6° | 120.0° |
| C5 | C6 | H5 | 119.6° | 119.5° |
| C6 | C7 | C8 | 120.8° | 120.9° |
| C7 | C6 | H5 | 119.6° | 119.6° |
| C6 | C7 | H6 | 119.6° | 119.5° |
| C7 | C8 | N2 | 123.3° | 120.2° |
| C7 | C8 | C3 | 119.7° | 119.5° |
| C8 | C7 | H6 | 119.6° | 119.6° |
| C8 | N2 | C9 | 124.7° | 120.0° |
| N2 | C8 | C3 | 117.0° | 120.3° |
| C8 | N2 | H7 | 117.7° | 120.0° |
| N2 | C9 | O1 | 122.9° | 120.0° |
| N2 | C9 | C10 | 116.8° | 120.0° |
| C9 | N2 | H7 | 117.6° | 120.0° |
| O1 | C9 | C10 | 120.2° | 120.1° |
| C9 | C10 | C11 | 121.2° | 113.6° |
| C9 | C10 | C13 | 116.4° | 113.6° |
| C9 | C10 | H8 | 110.5° | 112.9° |
| C10 | C11 | C12 | 87.0° | 87.1° |
| C11 | C10 | C13 | 86.3° | 87.1° |
| C11 | C10 | H8 | 110.1° | 113.6° |
| C10 | C11 | H10 | 114.7° | 113.7° |
| C10 | C11 | H9 | 114.7° | 113.6° |
| C11 | C12 | N3 | 118.7° | 113.6° |
| C11 | C12 | C13 | 86.9° | 87.1° |
| C12 | C11 | H10 | 114.7° | 113.7° |
| C12 | C11 | H9 | 114.8° | 113.6° |
| C11 | C12 | H11 | 110.0° | 113.6° |
| N3 | C12 | C13 | 117.7° | 113.7° |
| C12 | N3 | H13 | 109.5° | 111.0° |
| C12 | N3 | H12 | 109.4° | 111.0° |
| N3 | C12 | H11 | 111.3° | 112.8° |
| C12 | C13 | C10 | 86.9° | 87.1° |
| C12 | C13 | H14 | 114.8° | 113.6° |
| C12 | C13 | H15 | 114.8° | 113.7° |
| C13 | C12 | H11 | 110.0° | 113.7° |
| C4 | C14 | C15 | 120.0° | 120.9° |
| C4 | C14 | C16 | 118.5° | 118.1° |
| C14 | C15 | O2 | 113.9° | 109.5° |
| C15 | C14 | C16 | 121.5° | 120.9° |
| C14 | C15 | H17 | 108.4° | 109.5° |
| C14 | C15 | H16 | 108.4° | 109.5° |
| O2 | C15 | H17 | 108.4° | 109.5° |
| O2 | C15 | H16 | 108.3° | 109.5° |
| C15 | O2 | H18 | 109.5° | 114.0° |
| C14 | C16 | C2 | 120.1° | 119.9° |
| C14 | C16 | H19 | 119.9° | 120.0° |
| C2 | C16 | H19 | 119.9° | 120.0° |
| C13 | C10 | H8 | 110.1° | 113.7° |
| C10 | C13 | H14 | 114.8° | 113.6° |
| C10 | C13 | H15 | 114.8° | 113.6° |
| H13 | N3 | H12 | 109.5° | 111.1° |
| H14 | C13 | H15 | 109.4° | 112.9° |
| H17 | C15 | H16 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H10 | C11 | H9 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C16 | 178.8° | 180.0° |
| C1 | C2 | N1 | C3 | 179.4° | 180.0° |
| C1 | C2 | C16 | C14 | 179.4° | 180.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C16 | H19 | 0.6° | 0.0° |
| C2 | N1 | C3 | C4 | 0.3° | 0.1° |
| N1 | C2 | C16 | C14 | 0.6° | 0.0° |
| C2 | N1 | C3 | C8 | 179.8° | 180.0° |
| N1 | C2 | C1 | H1 | 0.0° | 90.1° |
| N1 | C2 | C1 | H3 | 120.0° | 150.0° |
| N1 | C2 | C1 | H2 | 120.0° | 30.0° |
| N1 | C2 | C16 | H19 | 179.4° | 179.9° |
| N1 | C3 | C4 | C8 | 179.5° | 180.0° |
| N1 | C3 | C4 | C5 | 179.7° | 179.9° |
| N1 | C3 | C8 | C7 | 179.2° | 179.8° |
| N1 | C3 | C8 | N2 | 1.7° | 0.0° |
| N1 | C3 | C4 | C14 | 0.1° | 0.1° |
| C3 | N1 | C2 | C16 | 0.6° | 0.1° |
| C3 | C4 | C5 | C14 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C4 | C3 | C8 | C7 | 1.3° | 0.2° |
| C4 | C3 | C8 | N2 | 178.8° | 180.0° |
| C3 | C4 | C14 | C15 | 180.0° | 180.0° |
| C3 | C4 | C14 | C16 | 0.0° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C4 | C14 | C15 | 0.2° | 0.0° |
| C5 | C4 | C14 | C16 | 179.8° | 180.0° |
| C5 | C4 | C3 | C8 | 0.7° | 0.0° |
| C4 | C5 | C6 | H5 | 179.8° | 179.9° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C6 | C5 | C4 | C14 | 179.8° | 180.0° |
| C5 | C6 | C7 | H6 | 179.7° | 180.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | N2 | 178.4° | 180.0° |
| C6 | C7 | C8 | C3 | 1.1° | 0.2° |
| C7 | C6 | C5 | H4 | 179.7° | 179.9° |
| C7 | C8 | N2 | C3 | 177.4° | 179.8° |
| C7 | C8 | N2 | C9 | 74.7° | 34.8° |
| C8 | C7 | C6 | H5 | 179.7° | 179.9° |
| C7 | C8 | N2 | H7 | 105.2° | 145.3° |
| C8 | N2 | C9 | H7 | 180.0° | 179.9° |
| C8 | N2 | C9 | O1 | 28.1° | 4.5° |
| C8 | N2 | C9 | C10 | 148.3° | 175.5° |
| N2 | C8 | C7 | H6 | 1.6° | 0.1° |
| N2 | C9 | O1 | C10 | 176.3° | 180.0° |
| N2 | C9 | C10 | C11 | 10.3° | 180.0° |
| C9 | N2 | C8 | C3 | 102.7° | 145.0° |
| N2 | C9 | C10 | C13 | 112.8° | 82.5° |
| N2 | C9 | C10 | H8 | 120.7° | 48.8° |
| O1 | C9 | C10 | C11 | 173.2° | 0.0° |
| O1 | C9 | C10 | C13 | 70.7° | 97.4° |
| O1 | C9 | C10 | H8 | 55.8° | 131.2° |
| O1 | C9 | N2 | H7 | 152.0° | 175.5° |
| C9 | C10 | C11 | C13 | 118.8° | 114.6° |
| C9 | C10 | C11 | H8 | 131.1° | 130.9° |
| C9 | C10 | C11 | C12 | 145.4° | 89.2° |
| C9 | C10 | C13 | C12 | 149.8° | 89.1° |
| C9 | C10 | C13 | H8 | 126.8° | 131.0° |
| C9 | C10 | C13 | H14 | 33.8° | 156.4° |
| C9 | C10 | C13 | H15 | 94.3° | 25.6° |
| C10 | C9 | N2 | H7 | 31.6° | 4.5° |
| C9 | C10 | C11 | H10 | 29.5° | 25.4° |
| C9 | C10 | C11 | H9 | 98.6° | 156.4° |
| C10 | C11 | C12 | H10 | 115.9° | 114.6° |
| C10 | C11 | C12 | H9 | 115.9° | 114.5° |
| C10 | C11 | C12 | N3 | 93.3° | 140.0° |
| C11 | C10 | C13 | C12 | 26.6° | 25.4° |
| C11 | C10 | C13 | H8 | 110.1° | 114.5° |
| C11 | C10 | C13 | H14 | 89.4° | 89.1° |
| C11 | C10 | C13 | H15 | 142.5° | 140.1° |
| C10 | C11 | H10 | H9 | 130.7° | 131.3° |
| C10 | C11 | C12 | H11 | 137.0° | 89.2° |
| C11 | C12 | N3 | C13 | 102.5° | 97.6° |
| C11 | C12 | N3 | H11 | 129.2° | 131.1° |
| C11 | C12 | C13 | H11 | 110.2° | 114.5° |
| C11 | C12 | N3 | H13 | 180.0° | 180.0° |
| C11 | C12 | N3 | H12 | 60.0° | 56.0° |
| C12 | C11 | C10 | H8 | 83.4° | 140.0° |
| C11 | C12 | C13 | H14 | 89.2° | 89.1° |
| C11 | C12 | C13 | H15 | 142.7° | 139.9° |
| C12 | C11 | H10 | H9 | 130.7° | 131.2° |
| N3 | C12 | C13 | H11 | 128.8° | 130.9° |
| N3 | C12 | C13 | C10 | 94.2° | 140.0° |
| C12 | N3 | H13 | H12 | 120.0° | 124.0° |
| N3 | C12 | C13 | H14 | 149.8° | 25.5° |
| N3 | C12 | C13 | H15 | 21.7° | 105.5° |
| N3 | C12 | C11 | H10 | 150.8° | 105.4° |
| N3 | C12 | C11 | H9 | 22.7° | 25.5° |
| C12 | C13 | C10 | H14 | 116.0° | 114.5° |
| C12 | C13 | C10 | H15 | 115.9° | 114.7° |
| C13 | C12 | N3 | H13 | 77.5° | 82.4° |
| C13 | C12 | N3 | H12 | 162.5° | 153.5° |
| C12 | C13 | C10 | H8 | 83.5° | 139.9° |
| C12 | C13 | H14 | H15 | 130.7° | 131.4° |
| C13 | C12 | C11 | H10 | 89.2° | 140.0° |
| C13 | C12 | C11 | H9 | 142.7° | 89.1° |
| C4 | C14 | C15 | C16 | 180.0° | 180.0° |
| C4 | C14 | C15 | O2 | 174.7° | 180.0° |
| C4 | C14 | C16 | C2 | 0.3° | 0.0° |
| C14 | C4 | C3 | C8 | 179.5° | 180.0° |
| C14 | C4 | C5 | H4 | 0.2° | 0.0° |
| C4 | C14 | C15 | H17 | 54.1° | 60.0° |
| C4 | C14 | C15 | H16 | 64.7° | 60.0° |
| C4 | C14 | C16 | H19 | 179.7° | 179.9° |
| C14 | C15 | O2 | H17 | 120.7° | 120.0° |
| C14 | C15 | O2 | H16 | 120.6° | 120.0° |
| C15 | C14 | C16 | C2 | 179.7° | 180.0° |
| C14 | C15 | H17 | H16 | 118.0° | 120.0° |
| C14 | C15 | O2 | H18 | 180.0° | 180.0° |
| C15 | C14 | C16 | H19 | 0.3° | 0.0° |
| O2 | C15 | C14 | C16 | 5.3° | 0.0° |
| O2 | C15 | H17 | H16 | 118.0° | 120.0° |
| C14 | C16 | C2 | H19 | 180.0° | 179.9° |
| C16 | C14 | C15 | H17 | 125.9° | 120.0° |
| C16 | C14 | C15 | H16 | 115.4° | 120.0° |
| C16 | C2 | C1 | H1 | 178.9° | 89.9° |
| C16 | C2 | C1 | H3 | 61.2° | 30.0° |
| C16 | C2 | C1 | H2 | 58.8° | 150.0° |
| C3 | C8 | C7 | H6 | 178.9° | 179.9° |
| C3 | C8 | N2 | H7 | 77.4° | 34.9° |
| C10 | C13 | H14 | H15 | 130.7° | 131.1° |
| C13 | C10 | C11 | H10 | 89.3° | 140.0° |
| C13 | C10 | C11 | H9 | 142.5° | 89.1° |
| C10 | C13 | C12 | H11 | 136.9° | 89.1° |
| H13 | N3 | C12 | H11 | 50.8° | 48.9° |
| H12 | N3 | C12 | H11 | 69.2° | 75.2° |
| H4 | C5 | C6 | H5 | 0.3° | 0.0° |
| H5 | C6 | C7 | H6 | 0.3° | 0.0° |
| H8 | C10 | C13 | H14 | 160.5° | 25.4° |
| H8 | C10 | C13 | H15 | 32.5° | 105.4° |
| H8 | C10 | C11 | H10 | 160.6° | 105.4° |
| H8 | C10 | C11 | H9 | 32.5° | 25.5° |
| H14 | C13 | C12 | H11 | 21.0° | 156.4° |
| H15 | C13 | C12 | H11 | 107.1° | 25.4° |
| H17 | C15 | O2 | H18 | 59.3° | 60.0° |
| H16 | C15 | O2 | H18 | 59.4° | 60.0° |
| H1 | C1 | H3 | H2 | 120.0° | 120.0° |
| H10 | C11 | C12 | H11 | 21.0° | 25.4° |
| H9 | C11 | C12 | H11 | 107.1° | 156.3° |
