O0X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C9 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | C8 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.43Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | N2 | doub | 1.34Å | 1.38Å | Aromatic |
| C10 | C14 | sing | 1.42Å | 1.42Å | Aromatic |
| N2 | C11 | sing | 1.31Å | 1.32Å | Aromatic |
| C7 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
| C7 | N | sing | 1.40Å | 1.41Å | |
| C14 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| N | C6 | sing | 1.35Å | 1.34Å | |
| O | C6 | doub | 1.21Å | 1.23Å | |
| CL | C | sing | 1.74Å | 1.75Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | sing | 1.37Å | 1.36Å | Aromatic |
| C15 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 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 | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| 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 | 117.1° | 123.0° |
| N1 | C9 | C10 | 126.1° | 120.3° |
| N1 | C9 | H12 | 117.0° | 119.9° |
| N1 | C8 | C7 | 123.8° | 121.5° |
| N1 | C8 | H3 | 118.1° | 119.3° |
| C9 | C10 | N2 | 122.3° | 121.8° |
| C9 | C10 | C14 | 115.6° | 118.4° |
| C10 | C9 | H12 | 116.9° | 119.8° |
| C8 | C7 | C14 | 119.1° | 118.4° |
| C8 | C7 | N | 122.4° | 120.8° |
| C7 | C8 | H3 | 118.1° | 119.2° |
| N2 | C10 | C14 | 122.1° | 119.8° |
| C10 | N2 | C11 | 117.3° | 121.2° |
| C10 | C14 | C7 | 118.3° | 118.5° |
| C10 | C14 | C13 | 117.5° | 119.3° |
| N2 | C11 | C12 | 124.5° | 121.9° |
| N2 | C11 | H11 | 117.8° | 119.0° |
| C14 | C7 | N | 118.3° | 120.8° |
| C7 | C14 | C13 | 124.2° | 122.2° |
| C7 | N | C6 | 126.8° | 120.0° |
| C7 | N | H9 | 116.6° | 120.0° |
| C14 | C13 | C12 | 119.8° | 117.9° |
| C14 | C13 | H4 | 120.1° | 121.0° |
| C11 | C12 | C13 | 118.8° | 120.0° |
| C11 | C12 | H10 | 120.6° | 120.0° |
| C12 | C11 | H11 | 117.8° | 119.1° |
| N | C6 | O | 123.2° | 120.0° |
| N | C6 | C5 | 115.0° | 120.0° |
| C6 | N | H9 | 116.6° | 120.0° |
| O | C6 | C5 | 121.8° | 120.0° |
| CL | C | C15 | 118.8° | 120.0° |
| CL | C | C1 | 119.5° | 120.0° |
| C6 | C5 | C4 | 110.8° | 109.5° |
| C6 | C5 | H1 | 109.2° | 109.4° |
| C6 | C5 | H2 | 109.2° | 109.5° |
| C12 | C13 | H4 | 120.1° | 121.1° |
| C13 | C12 | H10 | 120.6° | 120.1° |
| C | C15 | C4 | 119.8° | 120.0° |
| C15 | C | C1 | 121.7° | 120.0° |
| C | C15 | H5 | 120.1° | 120.0° |
| C15 | C4 | C5 | 120.0° | 120.0° |
| C15 | C4 | C3 | 118.8° | 120.1° |
| C4 | C15 | H5 | 120.1° | 120.0° |
| C | C1 | C2 | 118.5° | 120.0° |
| C | C1 | H8 | 120.8° | 120.0° |
| C5 | C4 | C3 | 121.1° | 119.9° |
| C4 | C5 | H1 | 109.2° | 109.4° |
| C4 | C5 | H2 | 109.1° | 109.5° |
| C4 | C3 | C2 | 120.8° | 120.0° |
| C4 | C3 | H6 | 119.6° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.0° |
| C1 | C2 | H7 | 119.9° | 120.0° |
| C2 | C1 | H8 | 120.7° | 120.0° |
| C2 | C3 | H6 | 119.6° | 120.0° |
| C3 | C2 | H7 | 119.9° | 120.0° |
| 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° | 179.9° |
| C9 | N1 | C8 | C7 | 0.3° | 0.0° |
| N1 | C9 | C10 | N2 | 179.6° | 180.0° |
| N1 | C9 | C10 | C14 | 0.2° | 0.0° |
| C9 | N1 | C8 | H3 | 179.7° | 180.0° |
| C8 | N1 | C9 | C10 | 0.3° | 0.0° |
| N1 | C8 | C7 | H3 | 180.0° | 179.9° |
| N1 | C8 | C7 | C14 | 0.0° | 0.1° |
| N1 | C8 | C7 | N | 175.8° | 180.0° |
| C8 | N1 | C9 | H12 | 179.7° | 179.9° |
| C9 | C10 | N2 | C14 | 179.4° | 180.0° |
| C9 | C10 | N2 | C11 | 178.9° | 179.9° |
| C9 | C10 | C14 | C7 | 0.5° | 0.0° |
| C9 | C10 | C14 | C13 | 178.6° | 179.9° |
| C8 | C7 | C14 | C10 | 0.4° | 0.0° |
| C8 | C7 | C14 | N | 176.0° | 179.9° |
| C8 | C7 | C14 | C13 | 178.6° | 180.0° |
| C8 | C7 | N | C6 | 77.3° | 34.6° |
| C8 | C7 | N | H9 | 102.7° | 145.4° |
| N2 | C10 | C14 | C7 | 179.9° | 180.0° |
| N2 | C10 | C14 | C13 | 0.9° | 0.0° |
| C10 | N2 | C11 | C12 | 0.1° | 0.0° |
| C10 | N2 | C11 | H11 | 179.9° | 180.0° |
| N2 | C10 | C9 | H12 | 0.4° | 0.1° |
| C14 | C10 | N2 | C11 | 0.5° | 0.0° |
| C10 | C14 | C7 | C13 | 179.0° | 179.9° |
| C10 | C14 | C7 | N | 176.4° | 180.0° |
| C10 | C14 | C13 | C12 | 0.6° | 0.0° |
| C10 | C14 | C13 | H4 | 179.5° | 179.9° |
| C14 | C10 | C9 | H12 | 179.9° | 179.9° |
| N2 | C11 | C12 | H11 | 180.0° | 180.0° |
| N2 | C11 | C12 | C13 | 0.4° | 0.0° |
| N2 | C11 | C12 | H10 | 179.6° | 180.0° |
| C14 | C7 | N | C6 | 98.6° | 145.4° |
| C7 | C14 | C13 | C12 | 179.5° | 180.0° |
| C14 | C7 | C8 | H3 | 180.0° | 180.0° |
| C7 | C14 | C13 | H4 | 0.5° | 0.0° |
| C14 | C7 | N | H9 | 81.5° | 34.6° |
| N | C7 | C14 | C13 | 2.6° | 0.1° |
| C7 | N | C6 | H9 | 180.0° | 180.0° |
| C7 | N | C6 | O | 0.8° | 4.4° |
| C7 | N | C6 | C5 | 177.4° | 175.5° |
| N | C7 | C8 | H3 | 4.2° | 0.1° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C14 | C13 | C12 | H4 | 180.0° | 180.0° |
| C14 | C13 | C12 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | H4 | 179.9° | 179.9° |
| N | C6 | O | C5 | 178.1° | 180.0° |
| N | C6 | C5 | C4 | 159.9° | 180.0° |
| N | C6 | C5 | H1 | 79.9° | 60.0° |
| N | C6 | C5 | H2 | 39.7° | 60.0° |
| O | C6 | C5 | C4 | 21.9° | 0.1° |
| O | C6 | C5 | H1 | 98.3° | 120.0° |
| O | C6 | C5 | H2 | 142.0° | 120.0° |
| O | C6 | N | H9 | 179.2° | 175.5° |
| CL | C | C15 | C1 | 179.1° | 179.5° |
| CL | C | C15 | C4 | 178.1° | 180.0° |
| CL | C | C1 | C2 | 180.0° | 179.8° |
| CL | C | C15 | H5 | 1.9° | 0.0° |
| CL | C | C1 | H8 | 0.0° | 0.3° |
| C6 | C5 | C4 | C15 | 84.1° | 89.7° |
| C6 | C5 | C4 | H1 | 120.2° | 119.9° |
| C6 | C5 | C4 | H2 | 120.2° | 120.0° |
| C6 | C5 | C4 | C3 | 92.1° | 90.0° |
| C6 | C5 | H1 | H2 | 119.4° | 120.0° |
| C5 | C6 | N | H9 | 2.6° | 4.5° |
| C13 | C12 | C11 | H11 | 179.6° | 180.0° |
| C | C15 | C4 | H5 | 180.0° | 180.0° |
| C | C15 | C4 | C5 | 173.9° | 179.7° |
| C | C15 | C4 | C3 | 2.4° | 0.0° |
| C15 | C | C1 | C2 | 0.9° | 0.7° |
| C15 | C | C1 | H8 | 179.1° | 179.8° |
| C4 | C15 | C | C1 | 1.0° | 0.5° |
| C15 | C4 | C5 | C3 | 176.2° | 179.7° |
| C15 | C4 | C3 | C2 | 1.8° | 0.2° |
| C15 | C4 | C5 | H1 | 155.7° | 30.2° |
| C15 | C4 | C5 | H2 | 36.1° | 150.3° |
| C15 | C4 | C3 | H6 | 178.2° | 179.8° |
| C | C1 | C2 | H8 | 180.0° | 179.5° |
| C | C1 | C2 | C3 | 1.5° | 0.5° |
| C1 | C | C15 | H5 | 179.0° | 179.5° |
| C | C1 | C2 | H7 | 178.5° | 179.5° |
| C5 | C4 | C3 | C2 | 174.5° | 180.0° |
| C4 | C5 | H1 | H2 | 119.4° | 120.1° |
| C5 | C4 | C15 | H5 | 6.0° | 0.3° |
| C5 | C4 | C3 | H6 | 5.5° | 0.1° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H6 | 180.0° | 180.0° |
| C3 | C4 | C5 | H1 | 28.1° | 150.1° |
| C3 | C4 | C5 | H2 | 147.7° | 30.0° |
| C3 | C4 | C15 | H5 | 177.7° | 180.0° |
| C4 | C3 | C2 | H7 | 179.9° | 180.0° |
| C1 | C2 | C3 | H7 | 180.0° | 180.0° |
| C1 | C2 | C3 | H6 | 179.9° | 180.0° |
| C3 | C2 | C1 | H8 | 178.5° | 180.0° |
| H4 | C13 | C12 | H10 | 0.0° | 0.0° |
| H6 | C3 | C2 | H7 | 0.2° | 0.1° |
| H7 | C2 | C1 | H8 | 1.5° | 0.0° |
| H10 | C12 | C11 | H11 | 0.4° | 0.1° |
