IJN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O5 | sing | 1.36Å | 1.39Å | |
| C3 | C4 | doub | 1.37Å | 1.40Å | Aromatic |
| C4 | C8 | sing | 1.39Å | 1.43Å | Aromatic |
| O5 | C6 | sing | 1.43Å | 1.44Å | |
| C7 | C8 | doub | 1.41Å | 1.43Å | Aromatic |
| C7 | N13 | sing | 1.39Å | 1.43Å | |
| C8 | C9 | sing | 1.47Å | 1.46Å | |
| C9 | N10 | sing | 1.35Å | 1.42Å | |
| C9 | O11 | doub | 1.22Å | 1.24Å | |
| N10 | C12 | sing | 1.47Å | 1.44Å | |
| N10 | C14 | sing | 1.39Å | 1.39Å | |
| N13 | C14 | sing | 1.37Å | 1.41Å | Aromatic |
| N13 | C17 | sing | 1.37Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
| C15 | N16 | sing | 1.34Å | 1.42Å | Aromatic |
| C15 | C18 | sing | 1.51Å | 1.47Å | |
| N16 | C17 | doub | 1.31Å | 1.36Å | Aromatic |
| C17 | C19 | sing | 1.48Å | 1.48Å | |
| C19 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | CL25 | sing | 1.74Å | 1.70Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | H1 | sing | 1.09Å | 1.10Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C7 | 118.0° | 119.7° |
| C1 | C2 | C3 | 124.0° | 120.4° |
| C1 | C2 | O5 | 113.6° | 119.8° |
| C2 | C1 | H8 | 121.0° | 120.1° |
| C1 | C7 | C8 | 118.8° | 119.6° |
| C1 | C7 | N13 | 122.9° | 121.1° |
| C7 | C1 | H8 | 121.0° | 120.2° |
| C3 | C2 | O5 | 122.4° | 119.8° |
| C2 | C3 | C4 | 117.7° | 120.5° |
| C2 | C3 | H9 | 121.1° | 119.8° |
| C2 | O5 | C6 | 116.5° | 117.0° |
| C3 | C4 | C8 | 120.6° | 119.8° |
| C4 | C3 | H9 | 121.2° | 119.8° |
| C3 | C4 | H10 | 119.7° | 120.1° |
| C4 | C8 | C7 | 120.9° | 120.0° |
| C4 | C8 | C9 | 119.4° | 121.1° |
| C8 | C4 | H10 | 119.7° | 120.1° |
| O5 | C6 | H11 | 109.5° | 109.4° |
| O5 | C6 | H12 | 109.5° | 109.4° |
| O5 | C6 | H13 | 109.5° | 109.5° |
| C8 | C7 | N13 | 118.3° | 119.3° |
| C7 | C8 | C9 | 119.7° | 118.8° |
| C7 | N13 | C14 | 120.4° | 120.6° |
| C7 | N13 | C17 | 132.7° | 132.3° |
| C8 | C9 | N10 | 118.3° | 118.9° |
| C8 | C9 | O11 | 121.3° | 120.6° |
| N10 | C9 | O11 | 120.1° | 120.5° |
| C9 | N10 | C12 | 123.7° | 119.5° |
| C9 | N10 | C14 | 120.7° | 120.9° |
| C12 | N10 | C14 | 115.6° | 119.6° |
| N10 | C12 | H14 | 109.5° | 109.5° |
| N10 | C12 | H15 | 109.5° | 109.4° |
| N10 | C12 | H16 | 109.5° | 109.4° |
| N10 | C14 | N13 | 120.9° | 121.5° |
| N10 | C14 | C15 | 131.7° | 131.8° |
| C14 | N13 | C17 | 106.8° | 107.1° |
| N13 | C14 | C15 | 107.2° | 106.7° |
| N13 | C17 | N16 | 110.4° | 108.3° |
| N13 | C17 | C19 | 124.8° | 125.8° |
| C14 | C15 | N16 | 108.7° | 108.4° |
| C14 | C15 | C18 | 127.5° | 125.8° |
| N16 | C15 | C18 | 123.8° | 125.8° |
| C15 | N16 | C17 | 106.7° | 109.5° |
| C15 | C18 | H1 | 109.5° | 109.4° |
| C15 | C18 | H2 | 109.5° | 109.5° |
| C15 | C18 | H3 | 109.5° | 109.5° |
| N16 | C17 | C19 | 124.9° | 125.8° |
| C17 | C19 | C20 | 119.3° | 120.1° |
| C17 | C19 | C24 | 119.6° | 120.2° |
| C20 | C19 | C24 | 121.1° | 119.7° |
| C19 | C20 | C21 | 122.3° | 119.8° |
| C19 | C20 | CL25 | 118.1° | 120.1° |
| C19 | C24 | C23 | 118.0° | 119.8° |
| C19 | C24 | H7 | 121.0° | 120.1° |
| C21 | C20 | CL25 | 119.6° | 120.1° |
| C20 | C21 | C22 | 115.1° | 120.2° |
| C20 | C21 | H4 | 122.5° | 119.9° |
| C21 | C22 | C23 | 124.2° | 120.3° |
| C22 | C21 | H4 | 122.5° | 119.9° |
| C21 | C22 | H5 | 117.9° | 119.8° |
| C22 | C23 | C24 | 119.4° | 120.2° |
| C23 | C22 | H5 | 117.9° | 119.9° |
| C22 | C23 | H6 | 120.3° | 119.9° |
| C24 | C23 | H6 | 120.3° | 119.9° |
| C23 | C24 | H7 | 121.0° | 120.1° |
| H1 | C18 | H2 | 109.4° | 109.4° |
| H1 | C18 | H3 | 109.5° | 109.5° |
| H2 | C18 | H3 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.4° | 109.5° |
| H11 | C6 | H13 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H14 | C12 | H16 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C7 | H8 | 180.0° | 180.0° |
| C1 | C2 | C3 | O5 | 179.1° | 179.9° |
| C1 | C2 | C3 | C4 | 1.4° | 0.1° |
| C1 | C2 | O5 | C6 | 137.0° | 180.0° |
| C2 | C1 | C7 | C8 | 0.3° | 0.0° |
| C2 | C1 | C7 | N13 | 179.6° | 180.0° |
| C1 | C2 | C3 | H9 | 178.6° | 180.0° |
| C7 | C1 | C2 | C3 | 1.7° | 0.0° |
| C7 | C1 | C2 | O5 | 179.2° | 179.9° |
| C1 | C7 | C8 | C4 | 1.3° | 0.0° |
| C1 | C7 | C8 | N13 | 179.9° | 180.0° |
| C1 | C7 | C8 | C9 | 179.0° | 179.9° |
| C1 | C7 | N13 | C14 | 169.8° | 180.0° |
| C1 | C7 | N13 | C17 | 9.0° | 0.3° |
| C2 | C3 | C4 | H9 | 180.0° | 179.9° |
| C2 | C3 | C4 | C8 | 0.3° | 0.1° |
| C3 | C2 | O5 | C6 | 43.8° | 0.1° |
| C3 | C2 | C1 | H8 | 178.4° | 180.0° |
| C2 | C3 | C4 | H10 | 179.7° | 180.0° |
| O5 | C2 | C3 | C4 | 179.6° | 180.0° |
| O5 | C2 | C1 | H8 | 0.8° | 0.0° |
| O5 | C2 | C3 | H9 | 0.4° | 0.0° |
| C2 | O5 | C6 | H11 | 180.0° | 60.0° |
| C2 | O5 | C6 | H12 | 60.0° | 60.0° |
| C2 | O5 | C6 | H13 | 60.0° | 180.0° |
| C3 | C4 | C8 | H10 | 180.0° | 179.9° |
| C3 | C4 | C8 | C7 | 1.6° | 0.0° |
| C3 | C4 | C8 | C9 | 178.7° | 179.8° |
| C4 | C8 | C7 | C9 | 179.7° | 179.9° |
| C4 | C8 | C7 | N13 | 178.8° | 180.0° |
| C4 | C8 | C9 | N10 | 170.7° | 180.0° |
| C4 | C8 | C9 | O11 | 2.9° | 0.0° |
| C8 | C4 | C3 | H9 | 179.7° | 180.0° |
| O5 | C6 | H11 | H12 | 120.0° | 119.9° |
| O5 | C6 | H11 | H13 | 120.0° | 120.0° |
| O5 | C6 | H12 | H13 | 120.0° | 120.0° |
| C7 | C8 | C9 | N10 | 9.6° | 0.2° |
| C7 | C8 | C9 | O11 | 176.8° | 179.9° |
| C8 | C7 | N13 | C14 | 10.1° | 0.0° |
| C8 | C7 | N13 | C17 | 171.1° | 179.7° |
| C8 | C7 | C1 | H8 | 179.7° | 180.0° |
| C7 | C8 | C4 | H10 | 178.4° | 180.0° |
| N13 | C7 | C8 | C9 | 0.9° | 0.1° |
| C7 | N13 | C14 | N10 | 8.8° | 0.1° |
| C7 | N13 | C14 | C17 | 179.0° | 179.8° |
| C7 | N13 | C14 | C15 | 174.9° | 180.0° |
| C7 | N13 | C17 | N16 | 175.7° | 179.9° |
| C7 | N13 | C17 | C19 | 3.7° | 0.2° |
| N13 | C7 | C1 | H8 | 0.3° | 0.0° |
| C8 | C9 | N10 | O11 | 173.7° | 180.0° |
| C8 | C9 | N10 | C12 | 168.4° | 179.9° |
| C8 | C9 | N10 | C14 | 11.3° | 0.1° |
| C9 | C8 | C4 | H10 | 1.3° | 0.1° |
| C9 | N10 | C12 | C14 | 179.7° | 180.0° |
| C9 | N10 | C14 | N13 | 2.2° | 0.0° |
| C9 | N10 | C14 | C15 | 173.1° | 179.9° |
| C9 | N10 | C12 | H14 | 180.0° | 0.1° |
| C9 | N10 | C12 | H15 | 60.0° | 120.1° |
| C9 | N10 | C12 | H16 | 60.0° | 120.0° |
| O11 | C9 | N10 | C12 | 5.3° | 0.1° |
| O11 | C9 | N10 | C14 | 175.0° | 179.9° |
| C12 | N10 | C14 | N13 | 177.5° | 180.0° |
| C12 | N10 | C14 | C15 | 7.2° | 0.1° |
| N10 | C12 | H14 | H15 | 120.0° | 120.0° |
| N10 | C12 | H14 | H16 | 120.0° | 120.0° |
| N10 | C12 | H15 | H16 | 120.0° | 119.9° |
| N10 | C14 | N13 | C15 | 176.3° | 179.9° |
| N10 | C14 | N13 | C17 | 172.2° | 179.8° |
| N10 | C14 | C15 | N16 | 172.1° | 180.0° |
| N10 | C14 | C15 | C18 | 6.9° | 0.1° |
| C14 | N10 | C12 | H14 | 0.3° | 179.9° |
| C14 | N10 | C12 | H15 | 120.3° | 59.9° |
| C14 | N10 | C12 | H16 | 119.7° | 60.0° |
| N13 | C14 | C15 | N16 | 3.7° | 0.0° |
| N13 | C14 | C15 | C18 | 177.4° | 179.8° |
| C14 | N13 | C17 | N16 | 3.2° | 0.4° |
| C14 | N13 | C17 | C19 | 177.4° | 179.9° |
| C17 | N13 | C14 | C15 | 4.2° | 0.3° |
| N13 | C17 | N16 | C15 | 0.9° | 0.4° |
| N13 | C17 | N16 | C19 | 179.4° | 179.7° |
| N13 | C17 | C19 | C20 | 70.5° | 90.2° |
| N13 | C17 | C19 | C24 | 111.8° | 90.1° |
| C14 | C15 | N16 | C18 | 179.0° | 179.8° |
| C14 | C15 | N16 | C17 | 1.7° | 0.2° |
| C14 | C15 | C18 | H1 | 178.8° | 89.7° |
| C14 | C15 | C18 | H2 | 58.8° | 30.2° |
| C14 | C15 | C18 | H3 | 61.2° | 150.3° |
| C15 | N16 | C17 | C19 | 179.7° | 179.9° |
| N16 | C15 | C18 | H1 | 0.0° | 90.1° |
| N16 | C15 | C18 | H2 | 120.0° | 150.1° |
| N16 | C15 | C18 | H3 | 120.0° | 29.9° |
| C18 | C15 | N16 | C17 | 179.3° | 180.0° |
| C15 | C18 | H1 | H2 | 120.0° | 119.9° |
| C15 | C18 | H1 | H3 | 120.0° | 120.0° |
| C15 | C18 | H2 | H3 | 120.0° | 120.1° |
| N16 | C17 | C19 | C20 | 110.2° | 89.5° |
| N16 | C17 | C19 | C24 | 67.5° | 90.2° |
| C17 | C19 | C20 | C24 | 177.6° | 179.7° |
| C17 | C19 | C20 | C21 | 179.0° | 180.0° |
| C17 | C19 | C20 | CL25 | 1.1° | 0.1° |
| C17 | C19 | C24 | C23 | 180.0° | 179.7° |
| C17 | C19 | C24 | H7 | 0.1° | 0.0° |
| C19 | C20 | C21 | CL25 | 177.9° | 179.9° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C20 | C19 | C24 | C23 | 2.3° | 0.6° |
| C19 | C20 | C21 | H4 | 180.0° | 180.0° |
| C20 | C19 | C24 | H7 | 177.7° | 179.7° |
| C24 | C19 | C20 | C21 | 1.4° | 0.3° |
| C24 | C19 | C20 | CL25 | 176.6° | 179.8° |
| C19 | C24 | C23 | C22 | 1.9° | 0.5° |
| C19 | C24 | C23 | H7 | 180.0° | 179.7° |
| C19 | C24 | C23 | H6 | 178.1° | 179.7° |
| C20 | C21 | C22 | H4 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.5° | 0.1° |
| C20 | C21 | C22 | H5 | 179.5° | 180.0° |
| CL25 | C20 | C21 | C22 | 178.0° | 179.9° |
| CL25 | C20 | C21 | H4 | 2.0° | 0.0° |
| C21 | C22 | C23 | H5 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.5° | 0.2° |
| C21 | C22 | C23 | H6 | 179.5° | 180.0° |
| C22 | C23 | C24 | H6 | 180.0° | 179.8° |
| C23 | C22 | C21 | H4 | 179.5° | 180.0° |
| C22 | C23 | C24 | H7 | 178.1° | 179.7° |
| C24 | C23 | C22 | H5 | 179.5° | 179.7° |
| H1 | C18 | H2 | H3 | 120.0° | 120.0° |
| H4 | C21 | C22 | H5 | 0.5° | 0.0° |
| H5 | C22 | C23 | H6 | 0.5° | 0.0° |
| H6 | C23 | C24 | H7 | 1.9° | 0.0° |
| H9 | C3 | C4 | H10 | 0.3° | 0.1° |
| H11 | C6 | H12 | H13 | 120.0° | 120.1° |
| H14 | C12 | H15 | H16 | 120.0° | 120.1° |
