OZX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C9 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | C8 | sing | 1.33Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | C15 | sing | 1.42Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.36Å | 1.36Å | Aromatic |
| C7 | C15 | sing | 1.41Å | 1.43Å | Aromatic |
| C7 | N | sing | 1.40Å | 1.40Å | |
| C15 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| N | C6 | sing | 1.35Å | 1.35Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| O | C6 | doub | 1.21Å | 1.23Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | sing | 1.36Å | 1.37Å | Aromatic |
| CL | C | sing | 1.74Å | 1.74Å | |
| N2 | C | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N1 | C8 | 117.6° | 122.9° |
| N1 | C9 | C10 | 124.2° | 120.2° |
| N1 | C9 | H12 | 117.9° | 119.9° |
| N1 | C8 | C7 | 125.0° | 121.6° |
| N1 | C8 | H3 | 117.5° | 119.2° |
| C9 | C10 | C11 | 123.3° | 122.0° |
| C9 | C10 | C15 | 117.6° | 118.6° |
| C10 | C9 | H12 | 117.9° | 119.9° |
| C8 | C7 | C15 | 117.5° | 118.4° |
| C8 | C7 | N | 124.3° | 120.8° |
| C7 | C8 | H3 | 117.5° | 119.2° |
| C11 | C10 | C15 | 119.1° | 119.3° |
| C10 | C11 | C12 | 120.5° | 119.6° |
| C10 | C11 | H11 | 119.8° | 120.3° |
| C10 | C15 | C7 | 118.1° | 118.2° |
| C10 | C15 | C14 | 118.2° | 119.6° |
| C11 | C12 | C13 | 120.7° | 121.0° |
| C11 | C12 | H10 | 119.7° | 119.5° |
| C12 | C11 | H11 | 119.7° | 120.2° |
| C15 | C7 | N | 118.1° | 120.8° |
| C7 | C15 | C14 | 123.8° | 122.2° |
| C7 | N | C6 | 127.2° | 120.0° |
| C7 | N | H8 | 116.4° | 120.0° |
| C15 | C14 | C13 | 120.9° | 119.5° |
| C15 | C14 | H9 | 119.6° | 120.2° |
| N | C6 | O | 123.4° | 120.0° |
| N | C6 | C5 | 114.8° | 120.0° |
| C6 | N | H8 | 116.4° | 120.0° |
| C12 | C13 | C14 | 120.7° | 121.0° |
| C12 | C13 | H4 | 119.7° | 119.5° |
| C13 | C12 | H10 | 119.6° | 119.5° |
| O | C6 | C5 | 121.8° | 120.0° |
| C6 | C5 | C4 | 109.5° | 109.5° |
| C6 | C5 | H1 | 109.5° | 109.5° |
| C6 | C5 | H2 | 109.4° | 109.5° |
| C14 | C13 | H4 | 119.7° | 119.5° |
| C13 | C14 | H9 | 119.6° | 120.3° |
| CL | C | N2 | 115.2° | 119.6° |
| CL | C | C1 | 119.3° | 119.7° |
| C | N2 | C4 | 117.1° | 121.7° |
| N2 | C | C1 | 125.5° | 120.7° |
| N2 | C4 | C5 | 115.1° | 119.6° |
| N2 | C4 | C3 | 122.5° | 120.8° |
| C | C1 | C2 | 116.4° | 119.2° |
| C | C1 | H7 | 121.8° | 120.4° |
| C5 | C4 | C3 | 122.3° | 119.6° |
| C4 | C5 | H1 | 109.4° | 109.5° |
| C4 | C5 | H2 | 109.4° | 109.4° |
| C4 | C3 | C2 | 118.7° | 119.2° |
| C4 | C3 | H5 | 120.7° | 120.4° |
| C1 | C2 | C3 | 119.9° | 118.4° |
| C1 | C2 | H6 | 120.1° | 120.8° |
| C2 | C1 | H7 | 121.8° | 120.4° |
| C2 | C3 | H5 | 120.7° | 120.4° |
| C3 | C2 | H6 | 120.1° | 120.8° |
| H1 | C5 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C9 | C10 | H12 | 180.0° | 180.0° |
| C9 | N1 | C8 | C7 | 0.9° | 0.0° |
| N1 | C9 | C10 | C11 | 179.6° | 180.0° |
| N1 | C9 | C10 | C15 | 0.1° | 0.1° |
| C9 | N1 | C8 | H3 | 179.2° | 180.0° |
| C8 | N1 | C9 | C10 | 1.0° | 0.0° |
| N1 | C8 | C7 | H3 | 180.0° | 180.0° |
| N1 | C8 | C7 | C15 | 0.1° | 0.1° |
| N1 | C8 | C7 | N | 177.1° | 180.0° |
| C8 | N1 | C9 | H12 | 179.0° | 180.0° |
| C9 | C10 | C11 | C15 | 179.7° | 179.9° |
| C9 | C10 | C11 | C12 | 179.7° | 179.9° |
| C9 | C10 | C15 | C7 | 0.9° | 0.0° |
| C9 | C10 | C15 | C14 | 178.6° | 179.9° |
| C9 | C10 | C11 | H11 | 0.3° | 0.1° |
| C8 | C7 | C15 | C10 | 1.0° | 0.0° |
| C8 | C7 | C15 | N | 177.2° | 179.9° |
| C8 | C7 | C15 | C14 | 178.5° | 180.0° |
| C8 | C7 | N | C6 | 82.4° | 34.5° |
| C8 | C7 | N | H8 | 97.6° | 145.3° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C11 | C10 | C15 | C7 | 179.4° | 180.0° |
| C11 | C10 | C15 | C14 | 1.1° | 0.0° |
| C10 | C11 | C12 | C13 | 1.1° | 0.1° |
| C10 | C11 | C12 | H10 | 178.9° | 180.0° |
| C11 | C10 | C9 | H12 | 0.4° | 0.0° |
| C15 | C10 | C11 | C12 | 0.0° | 0.1° |
| C10 | C15 | C7 | C14 | 179.5° | 179.9° |
| C10 | C15 | C7 | N | 178.2° | 180.0° |
| C10 | C15 | C14 | C13 | 1.1° | 0.0° |
| C10 | C15 | C14 | H9 | 178.9° | 180.0° |
| C15 | C10 | C11 | H11 | 180.0° | 180.0° |
| C15 | C10 | C9 | H12 | 179.9° | 180.0° |
| C11 | C12 | C13 | H10 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.1° | 0.0° |
| C11 | C12 | C13 | H4 | 178.9° | 180.0° |
| C15 | C7 | N | C6 | 94.6° | 145.5° |
| C7 | C15 | C14 | C13 | 179.5° | 179.9° |
| C15 | C7 | C8 | H3 | 179.9° | 180.0° |
| C15 | C7 | N | H8 | 85.4° | 34.7° |
| C7 | C15 | C14 | H9 | 0.5° | 0.1° |
| N | C7 | C15 | C14 | 1.3° | 0.1° |
| C7 | N | C6 | H8 | 180.0° | 179.8° |
| C7 | N | C6 | O | 6.7° | 4.4° |
| C7 | N | C6 | C5 | 171.4° | 175.6° |
| N | C7 | C8 | H3 | 2.9° | 0.0° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C15 | C14 | C13 | H9 | 180.0° | 180.0° |
| C15 | C14 | C13 | H4 | 180.0° | 180.0° |
| N | C6 | O | C5 | 178.0° | 180.0° |
| N | C6 | C5 | C4 | 167.4° | 180.0° |
| N | C6 | C5 | H1 | 72.6° | 60.0° |
| N | C6 | C5 | H2 | 47.4° | 60.0° |
| C12 | C13 | C14 | H4 | 180.0° | 180.0° |
| C12 | C13 | C14 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | H11 | 178.9° | 180.0° |
| O | C6 | C5 | C4 | 14.4° | 0.0° |
| O | C6 | C5 | H1 | 105.5° | 120.0° |
| O | C6 | C5 | H2 | 134.4° | 120.0° |
| O | C6 | N | H8 | 173.3° | 175.5° |
| C6 | C5 | C4 | N2 | 83.9° | 55.3° |
| C6 | C5 | C4 | H1 | 120.0° | 120.0° |
| C6 | C5 | C4 | H2 | 120.0° | 120.0° |
| C6 | C5 | C4 | C3 | 91.9° | 125.0° |
| C6 | C5 | H1 | H2 | 120.0° | 120.0° |
| C5 | C6 | N | H8 | 8.6° | 4.5° |
| C14 | C13 | C12 | H10 | 178.9° | 180.0° |
| CL | C | N2 | C1 | 176.5° | 179.4° |
| CL | C | N2 | C4 | 174.8° | 180.0° |
| CL | C | C1 | C2 | 174.4° | 179.7° |
| CL | C | C1 | H7 | 5.6° | 0.3° |
| C | N2 | C4 | C5 | 175.6° | 179.7° |
| C | N2 | C4 | C3 | 0.3° | 0.6° |
| N2 | C | C1 | C2 | 2.0° | 0.3° |
| N2 | C | C1 | H7 | 178.0° | 179.7° |
| C4 | N2 | C | C1 | 1.7° | 0.6° |
| N2 | C4 | C5 | C3 | 175.9° | 179.6° |
| N2 | C4 | C3 | C2 | 1.8° | 0.3° |
| N2 | C4 | C5 | H1 | 156.1° | 64.7° |
| N2 | C4 | C5 | H2 | 36.0° | 175.3° |
| N2 | C4 | C3 | H5 | 178.2° | 179.7° |
| C | C1 | C2 | H7 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 0.3° | 0.0° |
| C | C1 | C2 | H6 | 179.7° | 180.0° |
| C5 | C4 | C3 | C2 | 173.8° | 180.0° |
| C4 | C5 | H1 | H2 | 120.0° | 120.0° |
| C5 | C4 | C3 | H5 | 6.2° | 0.1° |
| C4 | C3 | C2 | C1 | 1.4° | 0.0° |
| C4 | C3 | C2 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | H1 | 28.1° | 115.0° |
| C3 | C4 | C5 | H2 | 148.1° | 5.1° |
| C4 | C3 | C2 | H6 | 178.6° | 180.0° |
| C1 | C2 | C3 | H6 | 180.0° | 180.0° |
| C1 | C2 | C3 | H5 | 178.6° | 180.0° |
| C3 | C2 | C1 | H7 | 179.7° | 180.0° |
| H4 | C13 | C14 | H9 | 0.0° | 0.0° |
| H4 | C13 | C12 | H10 | 1.1° | 0.0° |
| H5 | C3 | C2 | H6 | 1.4° | 0.0° |
| H6 | C2 | C1 | H7 | 0.3° | 0.0° |
| H10 | C12 | C11 | H11 | 1.1° | 0.1° |
