946
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.36Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.36Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.41Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.41Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.42Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
| C10 | C19 | sing | 1.41Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
| C19 | C9 | doub | 1.36Å | 1.40Å | Aromatic |
| C17 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C7 | sing | 1.47Å | 1.51Å | |
| C7 | C6 | sing | 1.53Å | 1.55Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | O3 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.34Å | |
| C1 | O1 | sing | 1.36Å | 1.32Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O3 | H4 | sing | 0.97Å | 0.95Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| N1 | H19 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 119.3° | 121.0° |
| C13 | C12 | C11 | 121.3° | 121.0° |
| C13 | C12 | H12 | 119.3° | 119.5° |
| C12 | C13 | H13 | 120.4° | 119.5° |
| C13 | C14 | C15 | 119.4° | 119.6° |
| C14 | C13 | H13 | 120.4° | 119.5° |
| C13 | C14 | H14 | 120.3° | 120.2° |
| C12 | C11 | C10 | 119.3° | 119.7° |
| C12 | C11 | H11 | 120.3° | 120.2° |
| C11 | C12 | H12 | 119.4° | 119.5° |
| C14 | C15 | C10 | 120.7° | 119.4° |
| C14 | C15 | C16 | 120.6° | 121.3° |
| C15 | C14 | H14 | 120.3° | 120.2° |
| C11 | C10 | C15 | 120.0° | 119.3° |
| C11 | C10 | C19 | 120.5° | 121.3° |
| C10 | C11 | H11 | 120.3° | 120.1° |
| C10 | C15 | C16 | 118.7° | 119.3° |
| C15 | C10 | C19 | 119.5° | 119.4° |
| C15 | C16 | C17 | 121.6° | 119.7° |
| C15 | C16 | H15 | 119.2° | 120.2° |
| C10 | C19 | C9 | 122.1° | 119.7° |
| C10 | C19 | H18 | 119.0° | 120.2° |
| C16 | C17 | C9 | 120.5° | 121.0° |
| C17 | C16 | H15 | 119.2° | 120.1° |
| C16 | C17 | H16 | 119.8° | 119.5° |
| C19 | C9 | C17 | 117.6° | 121.0° |
| C19 | C9 | C8 | 118.7° | 119.5° |
| C9 | C19 | H18 | 119.0° | 120.2° |
| C17 | C9 | C8 | 123.7° | 119.5° |
| C9 | C17 | H16 | 119.7° | 119.5° |
| C9 | C8 | N1 | 121.6° | 109.4° |
| C9 | C8 | H9 | 106.4° | 109.5° |
| C9 | C8 | H10 | 106.4° | 109.5° |
| C8 | N1 | C7 | 113.4° | 111.0° |
| N1 | C8 | H9 | 106.3° | 109.5° |
| N1 | C8 | H10 | 106.3° | 109.5° |
| C8 | N1 | H19 | 108.5° | 111.0° |
| N1 | C7 | C6 | 118.3° | 109.5° |
| N1 | C7 | H7 | 107.2° | 109.5° |
| N1 | C7 | H8 | 107.2° | 109.5° |
| C7 | N1 | H19 | 108.5° | 111.0° |
| C7 | C6 | C5 | 111.1° | 109.5° |
| C7 | C6 | O3 | 103.8° | 109.5° |
| C7 | C6 | H6 | 109.1° | 109.4° |
| C6 | C7 | H7 | 107.2° | 109.5° |
| C6 | C7 | H8 | 107.2° | 109.5° |
| C5 | C6 | O3 | 112.6° | 109.5° |
| C6 | C5 | C4 | 123.3° | 119.9° |
| C6 | C5 | C18 | 120.5° | 119.9° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C6 | O3 | H4 | 109.5° | 114.0° |
| O3 | C6 | H6 | 110.5° | 109.5° |
| C5 | C4 | C3 | 122.0° | 120.2° |
| C4 | C5 | C18 | 116.1° | 120.1° |
| C5 | C4 | H5 | 119.0° | 119.9° |
| C4 | C3 | C2 | 120.5° | 120.0° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | H5 | 119.0° | 119.9° |
| C5 | C18 | C1 | 122.5° | 120.0° |
| C5 | C18 | H17 | 118.7° | 120.0° |
| C3 | C2 | C1 | 118.4° | 119.9° |
| C3 | C2 | O2 | 121.6° | 120.1° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C18 | C1 | C2 | 120.5° | 119.9° |
| C18 | C1 | O1 | 119.0° | 120.0° |
| C1 | C18 | H17 | 118.8° | 120.0° |
| C1 | C2 | O2 | 120.0° | 120.1° |
| C2 | C1 | O1 | 120.5° | 120.1° |
| C2 | O2 | H2 | 109.5° | 114.0° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| H7 | C7 | H8 | 109.5° | 109.4° |
| H9 | C8 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.6° | 0.0° |
| C13 | C12 | C11 | C10 | 1.0° | 0.1° |
| C13 | C12 | C11 | H11 | 179.0° | 179.9° |
| C12 | C13 | C14 | H14 | 179.4° | 179.9° |
| C14 | C13 | C12 | C11 | 0.3° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 0.8° | 0.0° |
| C13 | C14 | C15 | C16 | 179.9° | 179.7° |
| C14 | C13 | C12 | H12 | 179.7° | 180.0° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.8° | 0.0° |
| C12 | C11 | C10 | C19 | 178.6° | 180.0° |
| C11 | C12 | C13 | H13 | 179.7° | 179.9° |
| C14 | C15 | C10 | C11 | 0.1° | 0.0° |
| C14 | C15 | C10 | C16 | 179.1° | 179.7° |
| C14 | C15 | C10 | C19 | 179.5° | 180.0° |
| C14 | C15 | C16 | C17 | 179.2° | 180.0° |
| C15 | C14 | C13 | H13 | 179.4° | 180.0° |
| C14 | C15 | C16 | H15 | 0.8° | 0.0° |
| C11 | C10 | C15 | C19 | 179.4° | 180.0° |
| C11 | C10 | C15 | C16 | 179.2° | 179.7° |
| C11 | C10 | C19 | C9 | 178.7° | 180.0° |
| C10 | C11 | C12 | H12 | 179.0° | 180.0° |
| C11 | C10 | C19 | H18 | 1.3° | 0.0° |
| C10 | C15 | C16 | C17 | 1.7° | 0.3° |
| C15 | C10 | C19 | C9 | 1.9° | 0.1° |
| C15 | C10 | C11 | H11 | 179.2° | 180.0° |
| C10 | C15 | C14 | H14 | 179.2° | 179.9° |
| C10 | C15 | C16 | H15 | 178.3° | 179.7° |
| C15 | C10 | C19 | H18 | 178.2° | 180.0° |
| C16 | C15 | C10 | C19 | 1.4° | 0.2° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | C9 | 2.5° | 0.0° |
| C16 | C15 | C14 | H14 | 0.1° | 0.2° |
| C15 | C16 | C17 | H16 | 177.5° | 180.0° |
| C10 | C19 | C9 | H18 | 180.0° | 179.9° |
| C10 | C19 | C9 | C17 | 2.6° | 0.3° |
| C10 | C19 | C9 | C8 | 180.0° | 180.0° |
| C19 | C10 | C11 | H11 | 1.4° | 0.0° |
| C16 | C17 | C9 | C19 | 2.8° | 0.3° |
| C16 | C17 | C9 | H16 | 180.0° | 179.9° |
| C16 | C17 | C9 | C8 | 179.9° | 179.9° |
| C19 | C9 | C17 | C8 | 177.3° | 179.7° |
| C19 | C9 | C8 | N1 | 143.1° | 90.3° |
| C19 | C9 | C8 | H9 | 21.4° | 29.7° |
| C19 | C9 | C8 | H10 | 95.2° | 149.7° |
| C19 | C9 | C17 | H16 | 177.2° | 179.7° |
| C17 | C9 | C8 | N1 | 39.6° | 90.0° |
| C17 | C9 | C8 | H9 | 161.3° | 150.0° |
| C17 | C9 | C8 | H10 | 82.0° | 30.0° |
| C9 | C17 | C16 | H15 | 177.5° | 180.0° |
| C17 | C9 | C19 | H18 | 177.5° | 179.8° |
| C9 | C8 | N1 | H9 | 121.7° | 120.0° |
| C9 | C8 | N1 | H10 | 121.7° | 120.0° |
| C9 | C8 | N1 | C7 | 138.9° | 180.0° |
| C9 | C8 | H9 | H10 | 114.6° | 120.0° |
| C8 | C9 | C17 | H16 | 0.1° | 0.0° |
| C8 | C9 | C19 | H18 | 0.1° | 0.1° |
| C9 | C8 | N1 | H19 | 18.3° | 56.0° |
| C8 | N1 | C7 | H19 | 120.6° | 124.0° |
| C8 | N1 | C7 | C6 | 145.3° | 180.0° |
| C8 | N1 | C7 | H7 | 24.1° | 60.0° |
| C8 | N1 | C7 | H8 | 93.4° | 60.0° |
| N1 | C8 | H9 | H10 | 114.5° | 120.0° |
| N1 | C7 | C6 | H7 | 121.2° | 120.0° |
| N1 | C7 | C6 | H8 | 121.3° | 120.0° |
| N1 | C7 | C6 | C5 | 104.8° | 180.0° |
| N1 | C7 | C6 | O3 | 133.9° | 60.0° |
| N1 | C7 | C6 | H6 | 16.0° | 60.0° |
| N1 | C7 | H7 | H8 | 116.0° | 120.0° |
| C7 | N1 | C8 | H9 | 99.4° | 60.0° |
| C7 | N1 | C8 | H10 | 17.2° | 60.0° |
| C7 | C6 | C5 | O3 | 116.0° | 120.0° |
| C7 | C6 | C5 | H6 | 120.5° | 119.9° |
| C7 | C6 | O3 | H6 | 116.8° | 120.0° |
| C7 | C6 | C5 | C4 | 81.1° | 85.1° |
| C7 | C6 | C5 | C18 | 96.7° | 94.8° |
| C7 | C6 | O3 | H4 | 180.0° | 60.0° |
| C6 | C7 | H7 | H8 | 116.0° | 120.0° |
| C6 | C7 | N1 | H19 | 94.1° | 56.0° |
| C5 | C6 | O3 | H6 | 122.9° | 120.0° |
| C6 | C5 | C4 | C18 | 177.9° | 179.8° |
| C6 | C5 | C4 | C3 | 178.5° | 180.0° |
| C6 | C5 | C18 | C1 | 177.7° | 179.8° |
| C5 | C6 | O3 | H4 | 59.7° | 60.0° |
| C6 | C5 | C4 | H5 | 1.5° | 0.2° |
| C5 | C6 | C7 | H7 | 16.5° | 60.0° |
| C5 | C6 | C7 | H8 | 134.0° | 59.9° |
| C6 | C5 | C18 | H17 | 2.3° | 0.2° |
| O3 | C6 | C5 | C4 | 162.9° | 35.0° |
| O3 | C6 | C5 | C18 | 19.3° | 145.2° |
| O3 | C6 | C7 | H7 | 104.9° | 60.0° |
| O3 | C6 | C7 | H8 | 12.6° | 180.0° |
| C5 | C4 | C3 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.5° | 0.1° |
| C4 | C5 | C18 | C1 | 0.2° | 0.4° |
| C5 | C4 | C3 | H3 | 179.5° | 180.0° |
| C4 | C5 | C6 | H6 | 39.4° | 155.0° |
| C4 | C5 | C18 | H17 | 179.8° | 180.0° |
| C3 | C4 | C5 | C18 | 0.6° | 0.2° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.4° | 0.1° |
| C4 | C3 | C2 | O2 | 179.7° | 180.0° |
| C5 | C18 | C1 | H17 | 180.0° | 179.6° |
| C5 | C18 | C1 | C2 | 1.1° | 0.4° |
| C5 | C18 | C1 | O1 | 179.3° | 179.8° |
| C18 | C5 | C4 | H5 | 179.4° | 180.0° |
| C18 | C5 | C6 | H6 | 142.8° | 25.2° |
| C3 | C2 | C1 | C18 | 1.2° | 0.2° |
| C3 | C2 | C1 | O2 | 179.3° | 179.9° |
| C3 | C2 | C1 | O1 | 179.4° | 180.0° |
| C3 | C2 | O2 | H2 | 180.0° | 90.0° |
| C2 | C3 | C4 | H5 | 179.5° | 179.8° |
| C18 | C1 | C2 | O1 | 178.2° | 179.8° |
| C18 | C1 | C2 | O2 | 179.5° | 179.7° |
| C18 | C1 | O1 | H1 | 180.0° | 90.2° |
| C2 | C1 | O1 | H1 | 1.8° | 90.0° |
| C1 | C2 | O2 | H2 | 0.7° | 90.0° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | C18 | H17 | 178.8° | 180.0° |
| O2 | C2 | C1 | O1 | 1.3° | 0.1° |
| O2 | C2 | C3 | H3 | 0.3° | 0.1° |
| O1 | C1 | C18 | H17 | 0.6° | 0.2° |
| H3 | C3 | C4 | H5 | 0.5° | 0.1° |
| H4 | O3 | C6 | H6 | 63.2° | 180.0° |
| H6 | C6 | C7 | H7 | 137.3° | 179.9° |
| H6 | C6 | C7 | H8 | 105.2° | 60.0° |
| H7 | C7 | N1 | H19 | 144.6° | 64.0° |
| H8 | C7 | N1 | H19 | 27.1° | 176.1° |
| H9 | C8 | N1 | H19 | 140.0° | 176.1° |
| H10 | C8 | N1 | H19 | 103.4° | 63.9° |
| H11 | C11 | C12 | H12 | 1.0° | 0.0° |
| H12 | C12 | C13 | H13 | 0.3° | 0.0° |
| H13 | C13 | C14 | H14 | 0.6° | 0.1° |
| H15 | C16 | C17 | H16 | 2.5° | 0.0° |
