985
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C1 | sing | 1.48Å | 1.51Å | Aromatic |
| C1 | N2 | doub | 1.33Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| N2 | C3 | sing | 1.33Å | 1.37Å | Aromatic |
| C3 | N1 | sing | 1.39Å | 1.39Å | |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| N5 | C4 | sing | 1.32Å | 1.36Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | N1 | sing | 1.44Å | 1.48Å | |
| N1 | C7 | sing | 1.48Å | 1.49Å | |
| C11 | C2 | sing | 1.54Å | 1.55Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C11 | N3 | sing | 1.48Å | 1.49Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C8 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C5 | sing | 1.44Å | 1.48Å | |
| C5 | C14 | sing | 1.54Å | 1.54Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C7 | C14 | sing | 1.46Å | 1.55Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C10 | C16 | doub | 1.38Å | 1.44Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.39Å | 1.44Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C15 | C17 | doub | 1.40Å | 1.43Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C15 | sing | 1.47Å | 1.49Å | |
| C18 | C19 | doub | 1.35Å | 1.37Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | C19 | sing | 1.46Å | 1.48Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O2 | C9 | doub | 1.22Å | 1.36Å | |
| C9 | O1 | sing | 1.35Å | 1.19Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C1 | N2 | 119.6° | 120.0° |
| C13 | C1 | C6 | 124.3° | 120.0° |
| C1 | C13 | C12 | 123.9° | 120.1° |
| C1 | C13 | C17 | 117.8° | 120.0° |
| N2 | C1 | C6 | 116.0° | 119.9° |
| C1 | N2 | C3 | 124.5° | 119.8° |
| C1 | C6 | N5 | 119.1° | 120.1° |
| C1 | C6 | H6 | 120.5° | 120.0° |
| N2 | C3 | N1 | 119.3° | 120.0° |
| N2 | C3 | C4 | 117.2° | 119.9° |
| N1 | C3 | C4 | 123.6° | 120.0° |
| C3 | N1 | C2 | 118.3° | 111.0° |
| C3 | N1 | C7 | 122.5° | 111.0° |
| C3 | C4 | N5 | 118.4° | 120.1° |
| C3 | C4 | H4 | 120.8° | 120.0° |
| N5 | C4 | H4 | 120.8° | 119.9° |
| C4 | N5 | C6 | 124.8° | 120.2° |
| N5 | C6 | H6 | 120.4° | 119.9° |
| C2 | N1 | C7 | 119.3° | 109.9° |
| N1 | C2 | C11 | 114.3° | 112.5° |
| N1 | C2 | H2 | 107.9° | 108.8° |
| N1 | C2 | H2A | 106.8° | 108.9° |
| N1 | C7 | C14 | 113.3° | 112.2° |
| N1 | C7 | H7 | 108.2° | 108.9° |
| N1 | C7 | H7A | 107.3° | 108.9° |
| C11 | C2 | H2 | 107.9° | 108.9° |
| C11 | C2 | H2A | 106.8° | 108.8° |
| C2 | C11 | N3 | 112.6° | 112.8° |
| C2 | C11 | H11 | 108.4° | 108.9° |
| C2 | C11 | H11A | 107.7° | 108.8° |
| H2 | C2 | H2A | 113.3° | 108.9° |
| N3 | C11 | H11 | 108.4° | 108.8° |
| N3 | C11 | H11A | 107.7° | 108.8° |
| C11 | N3 | C8 | 109.0° | 111.0° |
| C11 | N3 | C5 | 109.4° | 114.3° |
| H11 | C11 | H11A | 112.0° | 108.7° |
| C8 | N3 | C5 | 109.1° | 111.0° |
| N3 | C8 | H8 | 109.5° | 109.4° |
| N3 | C8 | H8A | 109.5° | 109.5° |
| N3 | C8 | H8B | 109.4° | 109.5° |
| N3 | C5 | C14 | 111.0° | 108.7° |
| N3 | C5 | H5 | 109.0° | 109.6° |
| N3 | C5 | H5A | 108.6° | 109.6° |
| C14 | C5 | H5 | 109.0° | 109.6° |
| C14 | C5 | H5A | 108.6° | 109.6° |
| C5 | C14 | C7 | 115.0° | 111.9° |
| C5 | C14 | H14 | 107.7° | 109.0° |
| C5 | C14 | H14A | 106.4° | 109.0° |
| H5 | C5 | H5A | 110.7° | 109.8° |
| C7 | C14 | H14 | 107.6° | 109.0° |
| C7 | C14 | H14A | 106.4° | 108.9° |
| C14 | C7 | H7 | 108.2° | 109.0° |
| C14 | C7 | H7A | 107.4° | 109.0° |
| H14 | C14 | H14A | 113.9° | 108.9° |
| H7 | C7 | H7A | 112.5° | 108.9° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| H8 | C8 | H8B | 109.4° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.5° |
| C16 | C10 | C15 | 120.5° | 120.1° |
| C16 | C10 | H10 | 119.7° | 119.9° |
| C10 | C16 | C12 | 119.2° | 120.3° |
| C10 | C16 | H16 | 120.4° | 119.9° |
| C15 | C10 | H10 | 119.7° | 120.0° |
| C10 | C15 | C17 | 119.4° | 119.8° |
| C10 | C15 | C18 | 119.4° | 120.1° |
| C12 | C16 | H16 | 120.4° | 119.8° |
| C16 | C12 | C13 | 121.1° | 120.2° |
| C16 | C12 | H12 | 119.4° | 119.9° |
| C13 | C12 | H12 | 119.5° | 119.9° |
| C12 | C13 | C17 | 118.3° | 119.9° |
| C13 | C17 | C15 | 121.5° | 119.7° |
| C13 | C17 | H17 | 119.3° | 120.2° |
| C15 | C17 | H17 | 119.2° | 120.1° |
| C17 | C15 | C18 | 121.2° | 120.1° |
| C15 | C18 | C19 | 124.6° | 120.0° |
| C15 | C18 | H18 | 117.7° | 120.0° |
| C19 | C18 | H18 | 117.7° | 120.0° |
| C18 | C19 | C9 | 121.9° | 120.0° |
| C18 | C19 | H19 | 119.1° | 120.0° |
| C9 | C19 | H19 | 119.0° | 120.0° |
| C19 | C9 | O2 | 118.9° | 120.0° |
| C19 | C9 | O1 | 118.5° | 120.0° |
| O2 | C9 | O1 | 122.6° | 120.0° |
| C9 | O1 | HO1 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C1 | N2 | C6 | 179.3° | 179.7° |
| C13 | C1 | N2 | C3 | 179.4° | 179.7° |
| C13 | C1 | C6 | N5 | 179.3° | 179.8° |
| C13 | C1 | C6 | H6 | 0.7° | 0.3° |
| C1 | C13 | C12 | C16 | 179.4° | 180.0° |
| C1 | C13 | C12 | C17 | 179.4° | 180.0° |
| C1 | C13 | C12 | H12 | 0.6° | 0.0° |
| C1 | C13 | C17 | C15 | 179.4° | 180.0° |
| C1 | C13 | C17 | H17 | 0.6° | 0.0° |
| C1 | N2 | C3 | N1 | 179.8° | 179.9° |
| C1 | N2 | C3 | C4 | 0.1° | 0.0° |
| N2 | C1 | C6 | N5 | 0.1° | 0.1° |
| N2 | C1 | C6 | H6 | 179.9° | 180.0° |
| N2 | C1 | C13 | C12 | 159.9° | 0.0° |
| N2 | C1 | C13 | C17 | 20.8° | 180.0° |
| C6 | C1 | N2 | C3 | 0.1° | 0.0° |
| C1 | C6 | N5 | C4 | 0.0° | 0.1° |
| C1 | C6 | N5 | H6 | 180.0° | 180.0° |
| C6 | C1 | C13 | C12 | 20.9° | 179.7° |
| C6 | C1 | C13 | C17 | 158.5° | 0.3° |
| N2 | C3 | N1 | C4 | 179.9° | 179.9° |
| N2 | C3 | C4 | N5 | 0.1° | 0.0° |
| N2 | C3 | C4 | H4 | 179.9° | 180.0° |
| N2 | C3 | N1 | C2 | 17.6° | 62.6° |
| N2 | C3 | N1 | C7 | 163.7° | 60.0° |
| N1 | C3 | C4 | N5 | 179.8° | 179.9° |
| N1 | C3 | C4 | H4 | 0.2° | 0.1° |
| C3 | N1 | C2 | C7 | 178.8° | 123.2° |
| C3 | N1 | C2 | C11 | 100.7° | 142.9° |
| C3 | N1 | C2 | H2 | 19.2° | 22.1° |
| C3 | N1 | C2 | H2A | 141.4° | 96.4° |
| C3 | N1 | C7 | C14 | 106.5° | 156.5° |
| C3 | N1 | C7 | H7 | 133.5° | 82.8° |
| C3 | N1 | C7 | H7A | 11.9° | 35.8° |
| C3 | C4 | N5 | H4 | 180.0° | 180.0° |
| C3 | C4 | N5 | C6 | 0.0° | 0.0° |
| C4 | C3 | N1 | C2 | 162.3° | 117.3° |
| C4 | C3 | N1 | C7 | 16.4° | 120.1° |
| C4 | N5 | C6 | H6 | 180.0° | 180.0° |
| H4 | C4 | N5 | C6 | 179.9° | 180.0° |
| N1 | C2 | C11 | H2 | 120.0° | 120.7° |
| N1 | C2 | C11 | H2A | 117.8° | 120.8° |
| N1 | C2 | H2 | H2A | 118.0° | 118.6° |
| N1 | C2 | C11 | N3 | 12.1° | 41.7° |
| N1 | C2 | C11 | H11 | 107.9° | 79.2° |
| N1 | C2 | C11 | H11A | 130.7° | 162.5° |
| C2 | N1 | C7 | C14 | 74.8° | 80.3° |
| C2 | N1 | C7 | H7 | 45.3° | 40.4° |
| C2 | N1 | C7 | H7A | 166.9° | 159.0° |
| C7 | N1 | C2 | C11 | 80.5° | 93.9° |
| C7 | N1 | C2 | H2 | 159.6° | 145.4° |
| C7 | N1 | C2 | H2A | 37.4° | 26.8° |
| N1 | C7 | C14 | C5 | 45.7° | 60.9° |
| N1 | C7 | C14 | H7 | 120.0° | 120.7° |
| N1 | C7 | C14 | H7A | 118.3° | 120.7° |
| N1 | C7 | C14 | H14 | 74.3° | 59.7° |
| N1 | C7 | C14 | H14A | 163.2° | 178.5° |
| N1 | C7 | H7 | H7A | 118.4° | 118.6° |
| C11 | C2 | H2 | H2A | 118.0° | 118.4° |
| C2 | C11 | N3 | H11 | 120.0° | 120.9° |
| C2 | C11 | N3 | H11A | 118.6° | 120.8° |
| C2 | C11 | H11 | H11A | 118.7° | 118.4° |
| C2 | C11 | N3 | C8 | 172.9° | 168.3° |
| C2 | C11 | N3 | C5 | 67.9° | 41.8° |
| H2 | C2 | C11 | N3 | 132.1° | 162.4° |
| H2 | C2 | C11 | H11 | 12.1° | 41.5° |
| H2 | C2 | C11 | H11A | 109.3° | 76.8° |
| H2A | C2 | C11 | N3 | 105.8° | 79.1° |
| H2A | C2 | C11 | H11 | 134.2° | 160.0° |
| H2A | C2 | C11 | H11A | 12.8° | 41.7° |
| N3 | C11 | H11 | H11A | 118.7° | 118.3° |
| C11 | N3 | C8 | C5 | 119.4° | 128.3° |
| C11 | N3 | C5 | C14 | 100.7° | 93.3° |
| C11 | N3 | C5 | H5 | 139.3° | 146.9° |
| C11 | N3 | C5 | H5A | 18.7° | 26.4° |
| C11 | N3 | C8 | H8 | 56.1° | 64.0° |
| C11 | N3 | C8 | H8A | 63.8° | 176.0° |
| C11 | N3 | C8 | H8B | 176.1° | 56.0° |
| H11 | C11 | N3 | C8 | 52.9° | 70.8° |
| H11 | C11 | N3 | C5 | 172.1° | 162.7° |
| H11A | C11 | N3 | C8 | 68.5° | 47.5° |
| H11A | C11 | N3 | C5 | 50.8° | 79.0° |
| C8 | N3 | C5 | C14 | 140.1° | 140.1° |
| C8 | N3 | C5 | H5 | 20.1° | 20.4° |
| C8 | N3 | C5 | H5A | 100.5° | 100.2° |
| N3 | C8 | H8 | H8A | 120.0° | 120.0° |
| N3 | C8 | H8 | H8B | 120.0° | 120.0° |
| N3 | C8 | H8A | H8B | 120.0° | 120.0° |
| N3 | C5 | C14 | H5 | 120.0° | 119.8° |
| N3 | C5 | C14 | H5A | 119.4° | 119.7° |
| N3 | C5 | H5 | H5A | 119.4° | 120.4° |
| N3 | C5 | C14 | C7 | 64.5° | 78.6° |
| N3 | C5 | C14 | H14 | 55.5° | 42.0° |
| N3 | C5 | C14 | H14A | 177.9° | 160.8° |
| C5 | N3 | C8 | H8 | 175.5° | 64.3° |
| C5 | N3 | C8 | H8A | 55.5° | 55.7° |
| C5 | N3 | C8 | H8B | 64.5° | 175.7° |
| C14 | C5 | H5 | H5A | 119.4° | 120.4° |
| C5 | C14 | C7 | H14 | 120.0° | 120.6° |
| C5 | C14 | C7 | H14A | 117.5° | 120.6° |
| C5 | C14 | H14 | H14A | 117.8° | 118.9° |
| C5 | C14 | C7 | H7 | 74.3° | 59.8° |
| C5 | C14 | C7 | H7A | 164.0° | 178.5° |
| H5 | C5 | C14 | C7 | 175.5° | 161.6° |
| H5 | C5 | C14 | H14 | 64.5° | 77.8° |
| H5 | C5 | C14 | H14A | 57.9° | 41.1° |
| H5A | C5 | C14 | C7 | 54.9° | 41.1° |
| H5A | C5 | C14 | H14 | 174.8° | 161.8° |
| H5A | C5 | C14 | H14A | 62.7° | 79.4° |
| C7 | C14 | H14 | H14A | 117.7° | 118.7° |
| C14 | C7 | H7 | H7A | 118.5° | 118.7° |
| H14 | C14 | C7 | H7 | 165.7° | 179.6° |
| H14 | C14 | C7 | H7A | 44.0° | 60.9° |
| H14A | C14 | C7 | H7 | 43.2° | 60.8° |
| H14A | C14 | C7 | H7A | 78.4° | 57.8° |
| H8 | C8 | H8A | H8B | 120.0° | 120.0° |
| C16 | C10 | C15 | H10 | 180.0° | 179.7° |
| C10 | C16 | C12 | H16 | 180.0° | 180.0° |
| C10 | C16 | C12 | C13 | 0.1° | 0.0° |
| C10 | C16 | C12 | H12 | 179.9° | 180.0° |
| C16 | C10 | C15 | C17 | 0.2° | 0.0° |
| C16 | C10 | C15 | C18 | 179.9° | 180.0° |
| C15 | C10 | C16 | C12 | 0.2° | 0.0° |
| C15 | C10 | C16 | H16 | 179.8° | 180.0° |
| C10 | C15 | C17 | C13 | 0.1° | 0.0° |
| C10 | C15 | C17 | C18 | 179.7° | 180.0° |
| C10 | C15 | C17 | H17 | 179.9° | 180.0° |
| C10 | C15 | C18 | C19 | 164.9° | 0.1° |
| C10 | C15 | C18 | H18 | 15.1° | 180.0° |
| H10 | C10 | C16 | C12 | 179.8° | 179.7° |
| H10 | C10 | C16 | H16 | 0.2° | 0.3° |
| H10 | C10 | C15 | C17 | 179.8° | 179.7° |
| H10 | C10 | C15 | C18 | 0.1° | 0.3° |
| C16 | C12 | C13 | H12 | 180.0° | 180.0° |
| C16 | C12 | C13 | C17 | 0.0° | 0.0° |
| H16 | C16 | C12 | C13 | 179.9° | 180.0° |
| H16 | C16 | C12 | H12 | 0.1° | 0.0° |
| C12 | C13 | C17 | C15 | 0.0° | 0.0° |
| C12 | C13 | C17 | H17 | 180.0° | 180.0° |
| H12 | C12 | C13 | C17 | 180.0° | 180.0° |
| C13 | C17 | C15 | H17 | 180.0° | 180.0° |
| C13 | C17 | C15 | C18 | 179.8° | 180.0° |
| C17 | C15 | C18 | C19 | 15.4° | 180.0° |
| C17 | C15 | C18 | H18 | 164.6° | 0.0° |
| H17 | C17 | C15 | C18 | 0.2° | 0.0° |
| C15 | C18 | C19 | H18 | 180.0° | 179.9° |
| C15 | C18 | C19 | C9 | 179.3° | 180.0° |
| C15 | C18 | C19 | H19 | 0.7° | 0.1° |
| C18 | C19 | C9 | H19 | 180.0° | 179.9° |
| C18 | C19 | C9 | O2 | 14.9° | 0.1° |
| C18 | C19 | C9 | O1 | 166.0° | 180.0° |
| H18 | C18 | C19 | C9 | 0.7° | 0.1° |
| H18 | C18 | C19 | H19 | 179.3° | 180.0° |
| C19 | C9 | O2 | O1 | 179.1° | 179.9° |
| C19 | C9 | O1 | HO1 | 179.1° | 180.0° |
| H19 | C19 | C9 | O2 | 165.1° | 180.0° |
| H19 | C19 | C9 | O1 | 14.0° | 0.1° |
| O2 | C9 | O1 | HO1 | 0.0° | 0.1° |
