NSE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| N4 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C11 | sing | 1.48Å | 1.47Å | |
| N3 | C11 | doub | 1.31Å | 1.34Å | Aromatic |
| N3 | O1 | sing | 1.21Å | 1.43Å | Aromatic |
| C11 | N2 | sing | 1.35Å | 1.38Å | Aromatic |
| O1 | C7 | sing | 1.34Å | 1.35Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.32Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.46Å | |
| C8 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C1 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.43Å | 1.44Å | |
| C4 | N1 | trip | 1.14Å | 1.17Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 117.1° | 119.3° |
| C13 | C14 | N4 | 123.6° | 121.0° |
| C13 | C14 | H1 | 118.2° | 119.5° |
| C14 | C13 | H6 | 121.5° | 120.4° |
| C13 | C12 | C9 | 120.3° | 118.3° |
| C13 | C12 | H5 | 119.8° | 120.9° |
| C12 | C13 | H6 | 121.5° | 120.3° |
| C14 | N4 | C10 | 118.6° | 121.9° |
| N4 | C14 | H1 | 118.2° | 119.5° |
| C12 | C9 | C10 | 117.7° | 118.9° |
| C12 | C9 | C11 | 121.9° | 120.5° |
| C9 | C12 | H5 | 119.9° | 120.9° |
| N4 | C10 | C9 | 122.7° | 120.6° |
| N4 | C10 | H4 | 118.7° | 119.7° |
| C10 | C9 | C11 | 120.3° | 120.5° |
| C9 | C10 | H4 | 118.7° | 119.7° |
| C9 | C11 | N3 | 127.4° | 126.3° |
| C9 | C11 | N2 | 119.7° | 126.3° |
| C11 | N3 | O1 | 104.7° | 110.3° |
| N3 | C11 | N2 | 112.9° | 107.4° |
| N3 | O1 | C7 | 105.2° | 109.9° |
| C11 | N2 | C7 | 103.5° | 105.5° |
| O1 | C7 | N2 | 113.8° | 106.9° |
| O1 | C7 | C8 | 121.3° | 126.6° |
| N2 | C7 | C8 | 125.0° | 126.6° |
| C7 | C8 | C6 | 123.4° | 120.1° |
| C7 | C8 | C5 | 116.1° | 120.1° |
| C6 | C8 | C5 | 120.5° | 119.8° |
| C8 | C6 | C2 | 118.9° | 120.2° |
| C8 | C6 | H3 | 120.5° | 119.9° |
| C8 | C5 | C3 | 120.3° | 119.7° |
| C8 | C5 | H2 | 119.9° | 120.1° |
| C6 | C2 | C1 | 121.5° | 120.3° |
| C2 | C6 | H3 | 120.6° | 119.9° |
| C6 | C2 | H7 | 119.2° | 119.8° |
| C5 | C3 | C1 | 120.0° | 119.8° |
| C5 | C3 | C4 | 117.9° | 120.1° |
| C3 | C5 | H2 | 119.9° | 120.2° |
| C2 | C1 | C3 | 118.8° | 120.2° |
| C1 | C2 | H7 | 119.3° | 119.9° |
| C2 | C1 | H8 | 120.6° | 119.9° |
| C1 | C3 | C4 | 122.1° | 120.1° |
| C3 | C1 | H8 | 120.6° | 119.9° |
| C3 | C4 | N1 | 179.4° | 179.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H6 | 180.0° | 179.9° |
| C13 | C14 | N4 | H1 | 180.0° | 179.6° |
| C14 | C13 | C12 | C9 | 0.9° | 0.4° |
| C13 | C14 | N4 | C10 | 0.3° | 0.3° |
| C14 | C13 | C12 | H5 | 179.1° | 179.7° |
| C12 | C13 | C14 | N4 | 0.4° | 0.1° |
| C13 | C12 | C9 | H5 | 180.0° | 179.3° |
| C13 | C12 | C9 | C10 | 1.2° | 0.7° |
| C13 | C12 | C9 | C11 | 179.0° | 179.4° |
| C12 | C13 | C14 | H1 | 179.6° | 179.8° |
| C14 | N4 | C10 | C9 | 0.6° | 0.0° |
| C14 | N4 | C10 | H4 | 179.3° | 179.4° |
| N4 | C14 | C13 | H6 | 179.6° | 180.0° |
| C12 | C9 | C10 | N4 | 1.1° | 0.5° |
| C12 | C9 | C10 | C11 | 177.8° | 180.0° |
| C12 | C9 | C11 | N3 | 41.4° | 0.4° |
| C12 | C9 | C11 | N2 | 136.6° | 180.0° |
| C12 | C9 | C10 | H4 | 178.8° | 179.9° |
| C9 | C12 | C13 | H6 | 179.1° | 179.5° |
| N4 | C10 | C9 | H4 | 180.0° | 179.4° |
| N4 | C10 | C9 | C11 | 178.9° | 179.5° |
| C10 | N4 | C14 | H1 | 179.7° | 180.0° |
| C10 | C9 | C11 | N3 | 140.9° | 179.7° |
| C10 | C9 | C11 | N2 | 41.0° | 0.0° |
| C10 | C9 | C12 | H5 | 178.8° | 180.0° |
| C9 | C11 | N3 | N2 | 178.1° | 179.7° |
| C9 | C11 | N3 | O1 | 178.4° | 179.7° |
| C9 | C11 | N2 | C7 | 178.7° | 179.9° |
| C11 | C9 | C10 | H4 | 1.1° | 0.1° |
| C11 | C9 | C12 | H5 | 1.0° | 0.0° |
| C11 | N3 | O1 | C7 | 0.0° | 0.3° |
| N3 | C11 | N2 | C7 | 0.4° | 0.2° |
| O1 | N3 | C11 | N2 | 0.3° | 0.0° |
| N3 | O1 | C7 | N2 | 0.2° | 0.4° |
| N3 | O1 | C7 | C8 | 179.8° | 180.0° |
| C11 | N2 | C7 | O1 | 0.4° | 0.4° |
| C11 | N2 | C7 | C8 | 179.6° | 180.0° |
| O1 | C7 | N2 | C8 | 180.0° | 179.6° |
| O1 | C7 | C8 | C6 | 23.0° | 179.6° |
| O1 | C7 | C8 | C5 | 157.2° | 0.5° |
| N2 | C7 | C8 | C6 | 157.0° | 0.0° |
| N2 | C7 | C8 | C5 | 22.8° | 179.9° |
| C7 | C8 | C6 | C5 | 179.8° | 179.9° |
| C7 | C8 | C6 | C2 | 179.9° | 179.5° |
| C7 | C8 | C5 | C3 | 179.9° | 180.0° |
| C7 | C8 | C5 | H2 | 0.1° | 0.4° |
| C7 | C8 | C6 | H3 | 0.1° | 0.2° |
| C8 | C6 | C2 | H3 | 180.0° | 179.3° |
| C6 | C8 | C5 | C3 | 0.3° | 0.0° |
| C8 | C6 | C2 | C1 | 0.1° | 0.7° |
| C6 | C8 | C5 | H2 | 179.7° | 179.7° |
| C8 | C6 | C2 | H7 | 179.9° | 179.2° |
| C5 | C8 | C6 | C2 | 0.4° | 0.4° |
| C8 | C5 | C3 | H2 | 180.0° | 179.7° |
| C8 | C5 | C3 | C1 | 0.1° | 0.2° |
| C8 | C5 | C3 | C4 | 179.5° | 179.7° |
| C5 | C8 | C6 | H3 | 179.7° | 179.7° |
| C6 | C2 | C1 | H7 | 180.0° | 180.0° |
| C6 | C2 | C1 | C3 | 0.2° | 0.5° |
| C6 | C2 | C1 | H8 | 179.8° | 179.6° |
| C5 | C3 | C1 | C2 | 0.2° | 0.0° |
| C5 | C3 | C1 | C4 | 179.5° | 179.9° |
| C5 | C3 | C4 | N1 | 4.1° | 76.0° |
| C5 | C3 | C1 | H8 | 179.8° | 180.0° |
| C2 | C1 | C3 | H8 | 180.0° | 179.9° |
| C2 | C1 | C3 | C4 | 179.3° | 180.0° |
| C1 | C2 | C6 | H3 | 179.9° | 180.0° |
| C1 | C3 | C4 | N1 | 176.4° | 104.1° |
| C1 | C3 | C5 | H2 | 180.0° | 179.9° |
| C3 | C1 | C2 | H7 | 179.8° | 179.4° |
| C4 | C3 | C5 | H2 | 0.5° | 0.0° |
| C4 | C3 | C1 | H8 | 0.7° | 0.1° |
| H1 | C14 | C13 | H6 | 0.4° | 0.4° |
| H3 | C6 | C2 | H7 | 0.1° | 0.0° |
| H5 | C12 | C13 | H6 | 0.9° | 0.1° |
| H7 | C2 | C1 | H8 | 0.2° | 0.5° |
