A1JJG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | N1 | sing | 1.47Å | 1.49Å | |
| N1 | C5 | sing | 1.35Å | 1.34Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | O1 | doub | 1.21Å | 1.22Å | |
| N1 | C7 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | sing | 1.55Å | 1.50Å | |
| C8 | C9 | sing | 1.55Å | 1.52Å | |
| C3 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C14 | sing | 1.40Å | 1.42Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | CL1 | sing | 1.74Å | 1.74Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | O2 | doub | 1.21Å | 1.22Å | |
| C11 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.54Å | 1.54Å | |
| C14 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H23 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 123.0° | 120.0° |
| C1 | C2 | C21 | 118.9° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 119.7° | 120.0° |
| C2 | C3 | C10 | 119.7° | 120.0° |
| C3 | C2 | C21 | 118.2° | 119.9° |
| C3 | C4 | N1 | 116.2° | 109.9° |
| C4 | C3 | C10 | 120.6° | 120.0° |
| C3 | C4 | C9 | 115.6° | 109.9° |
| C3 | C4 | H4 | 107.6° | 110.0° |
| C4 | N1 | C5 | 124.5° | 125.6° |
| C4 | N1 | C7 | 110.9° | 108.7° |
| N1 | C4 | C9 | 101.2° | 107.3° |
| N1 | C4 | H4 | 108.1° | 109.9° |
| N1 | C5 | C6 | 117.4° | 120.0° |
| N1 | C5 | O1 | 120.7° | 120.0° |
| C5 | N1 | C7 | 124.6° | 125.7° |
| C6 | C5 | O1 | 122.0° | 120.0° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H7 | 109.5° | 109.5° |
| N1 | C7 | C8 | 103.0° | 104.9° |
| N1 | C7 | H8 | 111.0° | 110.3° |
| N1 | C7 | H9 | 111.1° | 110.4° |
| C7 | C8 | C9 | 101.2° | 101.5° |
| C8 | C7 | H8 | 111.1° | 110.3° |
| C8 | C7 | H9 | 111.1° | 110.4° |
| C7 | C8 | H10 | 111.5° | 111.0° |
| C7 | C8 | H11 | 111.5° | 111.0° |
| C8 | C9 | C4 | 102.4° | 103.0° |
| C9 | C8 | H10 | 111.5° | 111.1° |
| C9 | C8 | H11 | 111.5° | 110.9° |
| C8 | C9 | H12 | 111.2° | 110.6° |
| C8 | C9 | H13 | 111.2° | 110.8° |
| C3 | C10 | C11 | 122.0° | 120.0° |
| C3 | C10 | H14 | 119.0° | 120.0° |
| C10 | C11 | C12 | 121.9° | 120.0° |
| C10 | C11 | C20 | 117.6° | 120.0° |
| C11 | C10 | H14 | 119.0° | 120.0° |
| C11 | C12 | C13 | 113.1° | 109.5° |
| C12 | C11 | C20 | 120.5° | 120.1° |
| C11 | C12 | H15 | 108.5° | 109.5° |
| C11 | C12 | H16 | 108.6° | 109.4° |
| C12 | C13 | N2 | 114.2° | 120.0° |
| C12 | C13 | O2 | 121.4° | 120.0° |
| C13 | C12 | H15 | 108.5° | 109.5° |
| C13 | C12 | H16 | 108.5° | 109.4° |
| C13 | N2 | C14 | 126.3° | 120.0° |
| N2 | C13 | O2 | 124.4° | 120.0° |
| C13 | N2 | H17 | 116.8° | 120.0° |
| N2 | C14 | C15 | 120.2° | 120.1° |
| N2 | C14 | C19 | 120.0° | 120.1° |
| C14 | N2 | H17 | 116.8° | 120.0° |
| C14 | C15 | C16 | 119.7° | 119.9° |
| C15 | C14 | C19 | 119.8° | 119.9° |
| C14 | C15 | H18 | 120.1° | 120.0° |
| C15 | C16 | C17 | 121.0° | 120.1° |
| C16 | C15 | H18 | 120.2° | 120.1° |
| C15 | C16 | H19 | 119.5° | 119.9° |
| C16 | C17 | C18 | 118.5° | 120.1° |
| C16 | C17 | H20 | 120.8° | 119.9° |
| C17 | C16 | H19 | 119.5° | 120.0° |
| C17 | C18 | CL1 | 119.5° | 120.0° |
| C17 | C18 | C19 | 122.0° | 120.0° |
| C18 | C17 | H20 | 120.7° | 119.9° |
| CL1 | C18 | C19 | 118.5° | 120.0° |
| C18 | C19 | C14 | 119.0° | 119.9° |
| C18 | C19 | H21 | 120.5° | 120.0° |
| C11 | C20 | C21 | 121.4° | 120.0° |
| C11 | C20 | H22 | 119.3° | 119.9° |
| C20 | C21 | C2 | 121.1° | 120.1° |
| C21 | C20 | H22 | 119.3° | 120.1° |
| C20 | C21 | H23 | 119.4° | 120.0° |
| C2 | C21 | H23 | 119.4° | 119.9° |
| C9 | C4 | H4 | 107.5° | 109.9° |
| C4 | C9 | H12 | 111.2° | 110.7° |
| C4 | C9 | H13 | 111.2° | 110.8° |
| C14 | C19 | H21 | 120.5° | 120.0° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H5 | C6 | H7 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.4° | 109.4° |
| H8 | C7 | H9 | 109.5° | 110.4° |
| H10 | C8 | H11 | 109.5° | 111.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C21 | 179.5° | 179.5° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | C10 | 180.0° | 179.9° |
| C1 | C2 | C21 | C20 | 179.7° | 179.7° |
| C1 | C2 | C21 | H23 | 0.3° | 0.3° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | C10 | 179.5° | 180.0° |
| C2 | C3 | C4 | N1 | 166.0° | 161.5° |
| C2 | C3 | C10 | C11 | 0.3° | 0.0° |
| C3 | C2 | C21 | C20 | 0.3° | 0.8° |
| C2 | C3 | C4 | C9 | 75.5° | 80.7° |
| C2 | C3 | C4 | H4 | 44.7° | 40.4° |
| C2 | C3 | C10 | H14 | 179.7° | 179.7° |
| C3 | C2 | C21 | H23 | 179.7° | 179.2° |
| C3 | C2 | C1 | H1 | 89.7° | 90.0° |
| C3 | C2 | C1 | H2 | 150.3° | 150.0° |
| C3 | C2 | C1 | H3 | 30.3° | 30.0° |
| C3 | C4 | N1 | C9 | 126.1° | 119.4° |
| C3 | C4 | N1 | H4 | 121.1° | 121.2° |
| C3 | C4 | N1 | C5 | 67.1° | 61.6° |
| C3 | C4 | N1 | C7 | 114.3° | 118.1° |
| C3 | C4 | C9 | C8 | 91.2° | 141.4° |
| C4 | C3 | C10 | C11 | 179.8° | 180.0° |
| C4 | C3 | C2 | C21 | 179.9° | 179.5° |
| C3 | C4 | C9 | H4 | 120.2° | 121.2° |
| C4 | C3 | C10 | H14 | 0.2° | 0.2° |
| C3 | C4 | C9 | H12 | 150.0° | 23.2° |
| C3 | C4 | C9 | H13 | 27.7° | 100.0° |
| C4 | N1 | C5 | C7 | 178.5° | 179.7° |
| C4 | N1 | C5 | C6 | 172.2° | 179.7° |
| C4 | N1 | C5 | O1 | 8.0° | 0.3° |
| C4 | N1 | C7 | C8 | 16.6° | 24.4° |
| N1 | C4 | C9 | C8 | 35.3° | 22.0° |
| N1 | C4 | C3 | C10 | 13.5° | 18.5° |
| N1 | C4 | C9 | H4 | 113.3° | 119.4° |
| C4 | N1 | C7 | H8 | 102.4° | 143.2° |
| C4 | N1 | C7 | H9 | 135.6° | 94.5° |
| N1 | C4 | C9 | H12 | 83.6° | 96.2° |
| N1 | C4 | C9 | H13 | 154.2° | 140.6° |
| N1 | C5 | C6 | O1 | 179.9° | 180.0° |
| C5 | N1 | C7 | C8 | 164.7° | 155.9° |
| C5 | N1 | C4 | C9 | 166.8° | 179.0° |
| C5 | N1 | C4 | H4 | 54.0° | 59.6° |
| N1 | C5 | C6 | H5 | 179.9° | 90.0° |
| N1 | C5 | C6 | H6 | 59.9° | 150.0° |
| N1 | C5 | C6 | H7 | 60.1° | 30.0° |
| C5 | N1 | C7 | H8 | 76.3° | 37.1° |
| C5 | N1 | C7 | H9 | 45.8° | 85.2° |
| C6 | C5 | N1 | C7 | 6.3° | 0.0° |
| C5 | C6 | H5 | H6 | 120.0° | 120.0° |
| C5 | C6 | H5 | H7 | 120.0° | 120.0° |
| C5 | C6 | H6 | H7 | 120.0° | 120.0° |
| O1 | C5 | N1 | C7 | 173.6° | 179.9° |
| O1 | C5 | C6 | H5 | 0.0° | 90.0° |
| O1 | C5 | C6 | H6 | 120.0° | 30.0° |
| O1 | C5 | C6 | H7 | 120.0° | 150.0° |
| N1 | C7 | C8 | H8 | 119.0° | 118.8° |
| N1 | C7 | C8 | H9 | 119.0° | 118.9° |
| N1 | C7 | C8 | C9 | 38.2° | 37.1° |
| C7 | N1 | C4 | C9 | 11.8° | 1.3° |
| C7 | N1 | C4 | H4 | 124.6° | 120.7° |
| N1 | C7 | H8 | H9 | 123.0° | 122.3° |
| N1 | C7 | C8 | H10 | 156.9° | 81.0° |
| N1 | C7 | C8 | H11 | 80.5° | 155.1° |
| C7 | C8 | C9 | H10 | 118.6° | 118.1° |
| C7 | C8 | C9 | H11 | 118.6° | 118.0° |
| C7 | C8 | C9 | C4 | 46.2° | 35.5° |
| C8 | C7 | H8 | H9 | 123.0° | 122.4° |
| C7 | C8 | H10 | H11 | 123.8° | 124.0° |
| C7 | C8 | C9 | H12 | 72.7° | 82.8° |
| C7 | C8 | C9 | H13 | 165.1° | 154.0° |
| C8 | C9 | C4 | H12 | 118.9° | 118.2° |
| C8 | C9 | C4 | H13 | 118.8° | 118.6° |
| C8 | C9 | C4 | H4 | 148.6° | 97.4° |
| C9 | C8 | C7 | H8 | 80.8° | 155.9° |
| C9 | C8 | C7 | H9 | 157.2° | 81.7° |
| C9 | C8 | H10 | H11 | 123.9° | 123.9° |
| C8 | C9 | H12 | H13 | 123.3° | 123.3° |
| C3 | C10 | C11 | H14 | 180.0° | 179.8° |
| C3 | C10 | C11 | C12 | 179.6° | 179.8° |
| C3 | C10 | C11 | C20 | 0.3° | 0.2° |
| C10 | C3 | C2 | C21 | 0.6° | 0.6° |
| C10 | C3 | C4 | C9 | 105.0° | 99.3° |
| C10 | C3 | C4 | H4 | 134.8° | 139.6° |
| C10 | C11 | C12 | C20 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 51.6° | 90.0° |
| C10 | C11 | C20 | C21 | 0.6° | 0.0° |
| C10 | C11 | C20 | H22 | 179.4° | 179.5° |
| C10 | C11 | C12 | H15 | 68.9° | 30.0° |
| C10 | C11 | C12 | H16 | 172.1° | 150.1° |
| C11 | C12 | C13 | H15 | 120.5° | 120.1° |
| C11 | C12 | C13 | H16 | 120.6° | 119.9° |
| C11 | C12 | C13 | N2 | 142.4° | 180.0° |
| C11 | C12 | C13 | O2 | 37.2° | 0.0° |
| C12 | C11 | C20 | C21 | 179.3° | 180.0° |
| C12 | C11 | C10 | H14 | 0.4° | 0.0° |
| C12 | C11 | C20 | H22 | 0.7° | 0.5° |
| C11 | C12 | H15 | H16 | 118.4° | 120.0° |
| C12 | C13 | N2 | O2 | 179.6° | 180.0° |
| C12 | C13 | N2 | C14 | 178.4° | 175.4° |
| C13 | C12 | C11 | C20 | 128.5° | 90.0° |
| C13 | C12 | H15 | H16 | 118.3° | 120.0° |
| C12 | C13 | N2 | H17 | 1.6° | 4.7° |
| C13 | N2 | C14 | H17 | 180.0° | 179.9° |
| C13 | N2 | C14 | C15 | 154.5° | 35.1° |
| C13 | N2 | C14 | C19 | 26.2° | 144.9° |
| N2 | C13 | C12 | H15 | 21.9° | 59.9° |
| N2 | C13 | C12 | H16 | 97.0° | 60.0° |
| N2 | C14 | C15 | C19 | 179.3° | 180.0° |
| N2 | C14 | C15 | C16 | 179.8° | 180.0° |
| N2 | C14 | C19 | C18 | 180.0° | 180.0° |
| C14 | N2 | C13 | O2 | 2.0° | 4.6° |
| N2 | C14 | C15 | H18 | 0.2° | 0.3° |
| N2 | C14 | C19 | H21 | 0.0° | 0.0° |
| C14 | C15 | C16 | H18 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.8° | 0.2° |
| C15 | C14 | C19 | C18 | 0.7° | 0.0° |
| C14 | C15 | C16 | H19 | 179.2° | 179.7° |
| C15 | C14 | C19 | H21 | 179.3° | 180.0° |
| C15 | C14 | N2 | H17 | 25.5° | 144.8° |
| C15 | C16 | C17 | H19 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.5° | 0.5° |
| C16 | C15 | C14 | C19 | 0.9° | 0.0° |
| C15 | C16 | C17 | H20 | 179.5° | 180.0° |
| C16 | C17 | C18 | H20 | 180.0° | 179.5° |
| C16 | C17 | C18 | CL1 | 179.9° | 179.5° |
| C16 | C17 | C18 | C19 | 0.3° | 0.5° |
| C17 | C16 | C15 | H18 | 179.2° | 179.9° |
| C17 | C18 | CL1 | C19 | 179.8° | 180.0° |
| C17 | C18 | C19 | C14 | 0.3° | 0.3° |
| C18 | C17 | C16 | H19 | 179.5° | 179.5° |
| C17 | C18 | C19 | H21 | 179.6° | 179.7° |
| CL1 | C18 | C19 | C14 | 179.9° | 179.7° |
| CL1 | C18 | C17 | H20 | 0.0° | 0.0° |
| CL1 | C18 | C19 | H21 | 0.2° | 0.3° |
| C18 | C19 | C14 | H21 | 180.0° | 180.0° |
| C19 | C18 | C17 | H20 | 179.8° | 180.0° |
| O2 | C13 | C12 | H15 | 157.7° | 120.1° |
| O2 | C13 | C12 | H16 | 83.4° | 120.0° |
| O2 | C13 | N2 | H17 | 178.0° | 175.3° |
| C11 | C20 | C21 | H22 | 180.0° | 179.4° |
| C11 | C20 | C21 | C2 | 0.3° | 0.5° |
| C20 | C11 | C10 | H14 | 179.7° | 180.0° |
| C11 | C20 | C21 | H23 | 179.7° | 179.5° |
| C20 | C11 | C12 | H15 | 111.0° | 150.0° |
| C20 | C11 | C12 | H16 | 8.0° | 29.9° |
| C20 | C21 | C2 | H23 | 180.0° | 180.0° |
| C2 | C21 | C20 | H22 | 179.6° | 180.0° |
| C21 | C2 | C1 | H1 | 89.7° | 89.5° |
| C21 | C2 | C1 | H2 | 30.2° | 30.5° |
| C21 | C2 | C1 | H3 | 150.2° | 150.5° |
| C4 | C9 | C8 | H10 | 164.9° | 82.6° |
| C4 | C9 | C8 | H11 | 72.4° | 153.5° |
| C4 | C9 | H12 | H13 | 123.3° | 123.3° |
| C19 | C14 | C15 | H18 | 179.1° | 179.7° |
| C19 | C14 | N2 | H17 | 153.8° | 35.1° |
| H4 | C4 | C9 | H12 | 29.7° | 144.4° |
| H4 | C4 | C9 | H13 | 92.6° | 21.2° |
| H5 | C6 | H6 | H7 | 120.0° | 120.0° |
| H8 | C7 | C8 | H10 | 37.9° | 37.8° |
| H8 | C7 | C8 | H11 | 160.6° | 86.2° |
| H9 | C7 | C8 | H10 | 84.1° | 160.1° |
| H9 | C7 | C8 | H11 | 38.5° | 36.2° |
| H10 | C8 | C9 | H12 | 46.0° | 159.1° |
| H10 | C8 | C9 | H13 | 76.3° | 35.9° |
| H11 | C8 | C9 | H12 | 168.7° | 35.1° |
| H11 | C8 | C9 | H13 | 46.4° | 88.0° |
| H18 | C15 | C16 | H19 | 0.8° | 0.0° |
| H20 | C17 | C16 | H19 | 0.5° | 0.1° |
| H22 | C20 | C21 | H23 | 0.4° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
