JJ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C15 | doub | 1.22Å | 1.25Å | |
| C13 | C14 | doub | 1.34Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.46Å | 1.41Å | Aromatic |
| C23 | N22 | sing | 1.47Å | 1.48Å | |
| C15 | C12 | sing | 1.41Å | 1.48Å | |
| C15 | N16 | sing | 1.35Å | 1.41Å | |
| C14 | N10 | sing | 1.37Å | 1.36Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.46Å | Aromatic |
| C20 | N16 | sing | 1.47Å | 1.47Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| N16 | C17 | sing | 1.36Å | 1.35Å | |
| N22 | C21 | sing | 1.47Å | 1.48Å | |
| N22 | C24 | sing | 1.47Å | 1.47Å | |
| N10 | C11 | sing | 1.36Å | 1.37Å | Aromatic |
| N10 | C9 | sing | 1.46Å | 1.47Å | |
| C11 | C18 | sing | 1.41Å | 1.39Å | |
| C17 | C18 | doub | 1.35Å | 1.40Å | |
| C9 | C1 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| CL8 | C3 | sing | 1.74Å | 1.81Å | |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | CL7 | sing | 1.74Å | 1.79Å | |
| C20 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å | |
| C2 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C15 | C12 | 119.1° | 120.3° |
| O19 | C15 | N16 | 122.1° | 120.3° |
| C14 | C13 | C12 | 107.1° | 106.8° |
| C13 | C14 | N10 | 110.0° | 109.6° |
| C14 | C13 | H14 | 126.5° | 126.6° |
| C13 | C14 | H15 | 125.0° | 125.2° |
| C13 | C12 | C15 | 134.1° | 134.6° |
| C13 | C12 | C11 | 106.9° | 106.1° |
| C12 | C13 | H14 | 126.5° | 126.6° |
| C23 | N22 | C21 | 112.2° | 111.0° |
| C23 | N22 | C24 | 108.4° | 111.0° |
| N22 | C23 | H9 | 109.5° | 109.5° |
| N22 | C23 | H10 | 109.5° | 109.5° |
| N22 | C23 | H11 | 109.5° | 109.5° |
| C12 | C15 | N16 | 118.9° | 119.5° |
| C15 | C12 | C11 | 118.9° | 119.3° |
| C15 | N16 | C20 | 120.5° | 119.4° |
| C15 | N16 | C17 | 120.1° | 121.3° |
| C14 | N10 | C11 | 110.6° | 110.0° |
| C14 | N10 | C9 | 122.7° | 125.0° |
| N10 | C14 | H15 | 125.0° | 125.1° |
| C12 | C11 | N10 | 105.5° | 107.4° |
| C12 | C11 | C18 | 117.8° | 118.7° |
| N16 | C20 | C21 | 111.8° | 109.5° |
| C20 | N16 | C17 | 119.4° | 119.4° |
| N16 | C20 | H1 | 108.9° | 109.5° |
| N16 | C20 | H2 | 108.9° | 109.5° |
| C20 | C21 | N22 | 113.7° | 109.4° |
| C21 | C20 | H1 | 108.9° | 109.5° |
| C21 | C20 | H2 | 108.9° | 109.5° |
| C20 | C21 | H3 | 108.4° | 109.4° |
| C20 | C21 | H4 | 108.4° | 109.5° |
| N16 | C17 | C18 | 123.4° | 121.6° |
| N16 | C17 | H12 | 118.3° | 119.2° |
| C21 | N22 | C24 | 109.7° | 111.0° |
| N22 | C21 | H3 | 108.4° | 109.5° |
| N22 | C21 | H4 | 108.4° | 109.5° |
| N22 | C24 | H6 | 109.5° | 109.5° |
| N22 | C24 | H7 | 109.5° | 109.5° |
| N22 | C24 | H8 | 109.5° | 109.5° |
| C11 | N10 | C9 | 126.7° | 125.0° |
| N10 | C11 | C18 | 136.7° | 133.9° |
| N10 | C9 | C1 | 106.8° | 109.5° |
| N10 | C9 | H16 | 110.1° | 109.5° |
| N10 | C9 | H17 | 110.2° | 109.4° |
| C11 | C18 | C17 | 121.0° | 119.7° |
| C11 | C18 | H13 | 119.5° | 120.1° |
| C18 | C17 | H12 | 118.3° | 119.2° |
| C17 | C18 | H13 | 119.5° | 120.2° |
| C9 | C1 | C2 | 119.9° | 120.0° |
| C9 | C1 | C6 | 120.4° | 119.9° |
| C1 | C9 | H16 | 110.1° | 109.5° |
| C1 | C9 | H17 | 110.1° | 109.5° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C2 | C1 | C6 | 119.7° | 120.1° |
| C1 | C2 | H20 | 120.0° | 120.0° |
| C2 | C3 | CL8 | 120.4° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C3 | C2 | H20 | 120.0° | 120.0° |
| CL8 | C3 | C4 | 119.8° | 120.0° |
| C1 | C6 | C5 | 120.3° | 120.0° |
| C1 | C6 | H18 | 119.8° | 120.0° |
| C3 | C4 | C5 | 121.2° | 119.9° |
| C3 | C4 | CL7 | 119.1° | 120.1° |
| C6 | C5 | C4 | 119.0° | 120.1° |
| C5 | C6 | H18 | 119.9° | 120.0° |
| C6 | C5 | H19 | 120.5° | 120.0° |
| C5 | C4 | CL7 | 119.7° | 120.0° |
| C4 | C5 | H19 | 120.5° | 120.0° |
| H1 | C20 | H2 | 109.4° | 109.5° |
| H3 | C21 | H4 | 109.5° | 109.5° |
| H6 | C24 | H7 | 109.5° | 109.5° |
| H6 | C24 | H8 | 109.5° | 109.5° |
| H7 | C24 | H8 | 109.4° | 109.4° |
| H9 | C23 | H10 | 109.5° | 109.5° |
| H9 | C23 | H11 | 109.4° | 109.5° |
| H10 | C23 | H11 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C15 | C12 | C13 | 0.0° | 0.0° |
| O19 | C15 | C12 | N16 | 179.6° | 179.8° |
| O19 | C15 | C12 | C11 | 179.9° | 179.7° |
| O19 | C15 | N16 | C20 | 0.3° | 0.0° |
| O19 | C15 | N16 | C17 | 179.7° | 180.0° |
| C14 | C13 | C12 | H14 | 180.0° | 179.4° |
| C14 | C13 | C12 | C15 | 179.7° | 180.0° |
| C13 | C14 | N10 | H15 | 180.0° | 179.4° |
| C14 | C13 | C12 | C11 | 0.4° | 0.3° |
| C13 | C14 | N10 | C11 | 0.2° | 0.7° |
| C13 | C14 | N10 | C9 | 178.8° | 180.0° |
| C13 | C12 | C15 | C11 | 179.9° | 179.7° |
| C13 | C12 | C15 | N16 | 179.6° | 179.8° |
| C12 | C13 | C14 | N10 | 0.1° | 0.6° |
| C13 | C12 | C11 | N10 | 0.5° | 0.1° |
| C13 | C12 | C11 | C18 | 179.9° | 179.7° |
| C12 | C13 | C14 | H15 | 179.9° | 180.0° |
| C23 | N22 | C21 | C20 | 65.9° | 66.1° |
| C23 | N22 | C21 | C24 | 120.6° | 124.0° |
| C23 | N22 | C21 | H3 | 54.8° | 174.0° |
| C23 | N22 | C21 | H4 | 173.5° | 53.9° |
| C23 | N22 | C24 | H6 | 180.0° | 63.9° |
| C23 | N22 | C24 | H7 | 60.0° | 56.0° |
| C23 | N22 | C24 | H8 | 60.0° | 176.0° |
| N22 | C23 | H9 | H10 | 120.0° | 120.0° |
| N22 | C23 | H9 | H11 | 120.0° | 120.0° |
| N22 | C23 | H10 | H11 | 120.0° | 120.0° |
| C12 | C15 | N16 | C20 | 179.8° | 179.7° |
| C12 | C15 | N16 | C17 | 0.7° | 0.2° |
| C15 | C12 | C11 | N10 | 179.6° | 179.6° |
| C15 | C12 | C11 | C18 | 0.1° | 0.6° |
| C15 | C12 | C13 | H14 | 0.2° | 0.6° |
| N16 | C15 | C12 | C11 | 0.3° | 0.5° |
| C15 | N16 | C20 | C17 | 179.4° | 180.0° |
| C15 | N16 | C20 | C21 | 100.5° | 90.0° |
| C15 | N16 | C17 | C18 | 0.6° | 0.0° |
| C15 | N16 | C20 | H1 | 19.8° | 150.0° |
| C15 | N16 | C20 | H2 | 139.1° | 30.0° |
| C15 | N16 | C17 | H12 | 179.4° | 179.9° |
| C14 | N10 | C11 | C12 | 0.4° | 0.5° |
| C14 | N10 | C11 | C9 | 178.5° | 179.3° |
| C14 | N10 | C11 | C18 | 179.7° | 179.3° |
| C14 | N10 | C9 | C1 | 85.5° | 95.0° |
| N10 | C14 | C13 | H14 | 179.9° | 180.0° |
| C14 | N10 | C9 | H16 | 154.9° | 25.0° |
| C14 | N10 | C9 | H17 | 34.1° | 145.0° |
| C12 | C11 | N10 | C18 | 179.3° | 179.8° |
| C12 | C11 | N10 | C9 | 179.0° | 179.8° |
| C12 | C11 | C18 | C17 | 0.2° | 0.3° |
| C12 | C11 | C18 | H13 | 179.7° | 179.7° |
| C11 | C12 | C13 | H14 | 179.7° | 179.7° |
| N16 | C20 | C21 | H1 | 120.4° | 120.0° |
| N16 | C20 | C21 | H2 | 120.4° | 120.0° |
| N16 | C20 | C21 | N22 | 70.4° | 180.0° |
| C20 | N16 | C17 | C18 | 179.9° | 180.0° |
| N16 | C20 | H1 | H2 | 118.9° | 120.0° |
| N16 | C20 | C21 | H3 | 169.0° | 60.0° |
| N16 | C20 | C21 | H4 | 50.3° | 60.0° |
| C20 | N16 | C17 | H12 | 0.1° | 0.0° |
| C21 | C20 | N16 | C17 | 80.1° | 90.0° |
| C20 | C21 | N22 | H3 | 120.6° | 120.0° |
| C20 | C21 | N22 | H4 | 120.6° | 120.0° |
| C20 | C21 | N22 | C24 | 173.5° | 170.0° |
| C21 | C20 | H1 | H2 | 118.9° | 120.0° |
| C20 | C21 | H3 | H4 | 118.1° | 120.0° |
| N16 | C17 | C18 | C11 | 0.1° | 0.0° |
| N16 | C17 | C18 | H12 | 180.0° | 180.0° |
| C17 | N16 | C20 | H1 | 159.6° | 30.0° |
| C17 | N16 | C20 | H2 | 40.3° | 150.0° |
| N16 | C17 | C18 | H13 | 179.9° | 180.0° |
| N22 | C21 | C20 | H1 | 50.0° | 60.0° |
| N22 | C21 | C20 | H2 | 169.3° | 60.0° |
| N22 | C21 | H3 | H4 | 118.0° | 120.1° |
| C21 | N22 | C24 | H6 | 57.1° | 60.0° |
| C21 | N22 | C24 | H7 | 177.1° | 180.0° |
| C21 | N22 | C24 | H8 | 62.9° | 60.0° |
| C21 | N22 | C23 | H9 | 180.0° | 60.0° |
| C21 | N22 | C23 | H10 | 60.0° | 179.9° |
| C21 | N22 | C23 | H11 | 60.0° | 60.0° |
| C24 | N22 | C21 | H3 | 65.8° | 50.0° |
| C24 | N22 | C21 | H4 | 52.9° | 70.0° |
| N22 | C24 | H6 | H7 | 120.0° | 120.0° |
| N22 | C24 | H6 | H8 | 120.0° | 120.1° |
| N22 | C24 | H7 | H8 | 120.0° | 120.0° |
| C24 | N22 | C23 | H9 | 58.7° | 176.0° |
| C24 | N22 | C23 | H10 | 178.7° | 56.0° |
| C24 | N22 | C23 | H11 | 61.3° | 64.0° |
| N10 | C11 | C18 | C17 | 179.5° | 179.9° |
| C11 | N10 | C9 | C1 | 92.9° | 84.2° |
| N10 | C11 | C18 | H13 | 0.5° | 0.0° |
| C11 | N10 | C14 | H15 | 179.8° | 179.9° |
| C11 | N10 | C9 | H16 | 26.7° | 155.8° |
| C11 | N10 | C9 | H17 | 147.5° | 35.8° |
| C9 | N10 | C11 | C18 | 1.7° | 0.1° |
| N10 | C9 | C1 | H16 | 119.6° | 120.0° |
| N10 | C9 | C1 | H17 | 119.6° | 120.0° |
| N10 | C9 | C1 | C2 | 63.0° | 90.3° |
| N10 | C9 | C1 | C6 | 115.5° | 90.0° |
| C9 | N10 | C14 | H15 | 1.2° | 0.5° |
| N10 | C9 | H16 | H17 | 121.3° | 120.0° |
| C11 | C18 | C17 | H13 | 180.0° | 180.0° |
| C11 | C18 | C17 | H12 | 179.9° | 180.0° |
| C9 | C1 | C2 | C6 | 178.5° | 179.7° |
| C9 | C1 | C2 | C3 | 178.9° | 179.8° |
| C9 | C1 | C6 | C5 | 178.7° | 180.0° |
| C1 | C9 | H16 | H17 | 121.2° | 120.0° |
| C9 | C1 | C6 | H18 | 1.3° | 0.0° |
| C9 | C1 | C2 | H20 | 1.1° | 0.1° |
| C1 | C2 | C3 | H20 | 180.0° | 179.7° |
| C1 | C2 | C3 | CL8 | 179.8° | 179.7° |
| C1 | C2 | C3 | C4 | 0.3° | 0.6° |
| C2 | C1 | C6 | C5 | 0.3° | 0.3° |
| C2 | C1 | C9 | H16 | 177.5° | 149.7° |
| C2 | C1 | C9 | H17 | 56.6° | 29.6° |
| C2 | C1 | C6 | H18 | 179.8° | 179.7° |
| C2 | C3 | CL8 | C4 | 179.9° | 179.7° |
| C3 | C2 | C1 | C6 | 0.4° | 0.6° |
| C2 | C3 | C4 | C5 | 0.1° | 0.3° |
| C2 | C3 | C4 | CL7 | 179.5° | 179.7° |
| CL8 | C3 | C4 | C5 | 180.0° | 180.0° |
| CL8 | C3 | C4 | CL7 | 0.5° | 0.0° |
| CL8 | C3 | C2 | H20 | 0.3° | 0.1° |
| C1 | C6 | C5 | H18 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C6 | C1 | C9 | H16 | 4.1° | 30.0° |
| C6 | C1 | C9 | H17 | 124.9° | 150.0° |
| C1 | C6 | C5 | H19 | 180.0° | 179.9° |
| C6 | C1 | C2 | H20 | 179.6° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | CL7 | 179.5° | 180.0° |
| C3 | C4 | C5 | H19 | 179.9° | 179.9° |
| C4 | C3 | C2 | H20 | 179.7° | 179.7° |
| C6 | C5 | C4 | H19 | 180.0° | 180.0° |
| C6 | C5 | C4 | CL7 | 179.4° | 180.0° |
| C4 | C5 | C6 | H18 | 180.0° | 180.0° |
| CL7 | C4 | C5 | H19 | 0.6° | 0.0° |
| H1 | C20 | C21 | H3 | 70.6° | 180.0° |
| H1 | C20 | C21 | H4 | 170.6° | 60.0° |
| H2 | C20 | C21 | H3 | 48.6° | 60.0° |
| H2 | C20 | C21 | H4 | 70.1° | 180.0° |
| H6 | C24 | H7 | H8 | 120.0° | 120.0° |
| H9 | C23 | H10 | H11 | 120.0° | 120.0° |
| H12 | C17 | C18 | H13 | 0.1° | 0.1° |
| H14 | C13 | C14 | H15 | 0.1° | 0.6° |
| H18 | C6 | C5 | H19 | 0.0° | 0.1° |
