O0S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| O1 | C6 | sing | 1.35Å | 1.33Å | |
| O1 | C5 | sing | 1.36Å | 1.35Å | |
| C10 | C5 | doub | 1.39Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.36Å | Aromatic |
| C11 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.36Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | N | sing | 1.40Å | 1.37Å | |
| C2 | C3 | sing | 1.39Å | 1.36Å | Aromatic |
| N | C1 | sing | 1.35Å | 1.36Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | O | doub | 1.21Å | 1.14Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N2 | C6 | 114.3° | 120.8° |
| N2 | C9 | C8 | 123.8° | 119.1° |
| N2 | C9 | H11 | 118.1° | 120.4° |
| N2 | C6 | O1 | 116.5° | 119.2° |
| N2 | C6 | N1 | 127.4° | 121.6° |
| C6 | O1 | C5 | 120.1° | 118.0° |
| O1 | C6 | N1 | 116.0° | 119.2° |
| O1 | C5 | C10 | 119.8° | 120.0° |
| O1 | C5 | C4 | 116.8° | 119.9° |
| C5 | C10 | C11 | 116.8° | 120.0° |
| C10 | C5 | C4 | 123.2° | 120.1° |
| C5 | C10 | H4 | 121.6° | 120.0° |
| C10 | C11 | C2 | 121.5° | 120.0° |
| C11 | C10 | H4 | 121.6° | 120.0° |
| C10 | C11 | H9 | 119.2° | 120.0° |
| C9 | C8 | C7 | 116.9° | 118.5° |
| C9 | C8 | H3 | 121.5° | 120.7° |
| C8 | C9 | H11 | 118.1° | 120.4° |
| C6 | N1 | C7 | 115.5° | 120.8° |
| C5 | C4 | C3 | 119.7° | 120.0° |
| C5 | C4 | H1 | 120.1° | 120.0° |
| C11 | C2 | N | 117.1° | 120.0° |
| C11 | C2 | C3 | 120.4° | 120.0° |
| C2 | C11 | H9 | 119.2° | 120.0° |
| C4 | C3 | C2 | 118.2° | 120.0° |
| C3 | C4 | H1 | 120.1° | 120.0° |
| C4 | C3 | H10 | 120.9° | 119.9° |
| C8 | C7 | N1 | 122.1° | 119.2° |
| C8 | C7 | H2 | 118.9° | 120.4° |
| C7 | C8 | H3 | 121.6° | 120.7° |
| N1 | C7 | H2 | 119.0° | 120.4° |
| N | C2 | C3 | 122.4° | 120.0° |
| C2 | N | C1 | 127.3° | 120.0° |
| C2 | N | H5 | 116.4° | 120.0° |
| C2 | C3 | H10 | 120.9° | 120.1° |
| N | C1 | C | 116.8° | 120.0° |
| N | C1 | O | 122.3° | 120.0° |
| C1 | N | H5 | 116.3° | 120.0° |
| C | C1 | O | 120.8° | 120.0° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| H6 | C | H7 | 109.4° | 109.4° |
| H6 | C | H8 | 109.5° | 109.4° |
| H7 | C | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | N2 | C6 | O1 | 177.8° | 180.0° |
| N2 | C9 | C8 | H11 | 180.0° | 179.9° |
| C9 | N2 | C6 | N1 | 0.1° | 0.1° |
| N2 | C9 | C8 | C7 | 0.1° | 0.0° |
| N2 | C9 | C8 | H3 | 179.9° | 180.0° |
| N2 | C6 | O1 | N1 | 178.0° | 179.9° |
| N2 | C6 | O1 | C5 | 174.1° | 5.0° |
| C6 | N2 | C9 | C8 | 0.1° | 0.1° |
| N2 | C6 | N1 | C7 | 0.0° | 0.1° |
| C6 | N2 | C9 | H11 | 179.8° | 180.0° |
| C6 | O1 | C5 | C10 | 126.7° | 114.5° |
| C6 | O1 | C5 | C4 | 58.0° | 65.4° |
| O1 | C6 | N1 | C7 | 177.8° | 180.0° |
| O1 | C5 | C10 | C4 | 174.9° | 179.9° |
| O1 | C5 | C10 | C11 | 172.5° | 180.0° |
| C5 | O1 | C6 | N1 | 3.9° | 174.9° |
| O1 | C5 | C4 | C3 | 172.8° | 180.0° |
| O1 | C5 | C4 | H1 | 7.1° | 0.3° |
| O1 | C5 | C10 | H4 | 7.5° | 0.1° |
| C5 | C10 | C11 | H4 | 180.0° | 179.9° |
| C5 | C10 | C11 | C2 | 0.2° | 0.0° |
| C10 | C5 | C4 | C3 | 2.2° | 0.1° |
| C10 | C5 | C4 | H1 | 177.8° | 179.7° |
| C5 | C10 | C11 | H9 | 179.8° | 179.9° |
| C11 | C10 | C5 | C4 | 2.4° | 0.0° |
| C10 | C11 | C2 | H9 | 180.0° | 179.9° |
| C10 | C11 | C2 | N | 174.7° | 180.0° |
| C10 | C11 | C2 | C3 | 2.1° | 0.1° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | N1 | 0.0° | 0.0° |
| C9 | C8 | C7 | H2 | 180.0° | 179.9° |
| C6 | N1 | C7 | C8 | 0.1° | 0.0° |
| C6 | N1 | C7 | H2 | 179.9° | 179.9° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C10 | H4 | 177.6° | 180.0° |
| C5 | C4 | C3 | H10 | 179.8° | 179.8° |
| C11 | C2 | C3 | C4 | 2.2° | 0.1° |
| C11 | C2 | N | C3 | 176.7° | 179.9° |
| C11 | C2 | N | C1 | 179.7° | 26.0° |
| C2 | C11 | C10 | H4 | 179.8° | 179.9° |
| C11 | C2 | N | H5 | 0.3° | 154.0° |
| C11 | C2 | C3 | H10 | 177.8° | 179.7° |
| C4 | C3 | C2 | N | 174.4° | 180.0° |
| C4 | C3 | C2 | H10 | 180.0° | 179.7° |
| C8 | C7 | N1 | H2 | 180.0° | 179.9° |
| C7 | C8 | C9 | H11 | 179.9° | 180.0° |
| N1 | C7 | C8 | H3 | 180.0° | 180.0° |
| C2 | N | C1 | H5 | 180.0° | 180.0° |
| C2 | N | C1 | C | 178.5° | 174.1° |
| C2 | N | C1 | O | 4.9° | 5.9° |
| N | C2 | C11 | H9 | 5.3° | 0.1° |
| N | C2 | C3 | H10 | 5.6° | 0.2° |
| C3 | C2 | N | C1 | 3.6° | 153.9° |
| C2 | C3 | C4 | H1 | 179.8° | 179.7° |
| C3 | C2 | N | H5 | 176.3° | 26.1° |
| C3 | C2 | C11 | H9 | 177.9° | 180.0° |
| N | C1 | C | O | 176.6° | 180.0° |
| N | C1 | C | H6 | 176.6° | 60.0° |
| N | C1 | C | H7 | 63.4° | 180.0° |
| N | C1 | C | H8 | 56.6° | 60.0° |
| C | C1 | N | H5 | 1.5° | 5.9° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| O | C1 | N | H5 | 175.1° | 174.1° |
| O | C1 | C | H6 | 0.0° | 120.0° |
| O | C1 | C | H7 | 120.0° | 0.0° |
| O | C1 | C | H8 | 120.0° | 120.0° |
| H1 | C4 | C3 | H10 | 0.2° | 0.0° |
| H2 | C7 | C8 | H3 | 0.0° | 0.0° |
| H3 | C8 | C9 | H11 | 0.1° | 0.1° |
| H4 | C10 | C11 | H9 | 0.2° | 0.0° |
| H6 | C | H7 | H8 | 120.0° | 119.9° |
