3D8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | N5 | sing | 1.32Å | 1.43Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.45Å | Aromatic |
| N5 | C4 | doub | 1.32Å | 1.43Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.51Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.45Å | Aromatic |
| C3 | N7 | sing | 1.40Å | 1.44Å | |
| N16 | C15 | sing | 1.33Å | 1.44Å | Aromatic |
| N16 | C8 | doub | 1.32Å | 1.45Å | Aromatic |
| N7 | C8 | sing | 1.38Å | 1.44Å | |
| C15 | N14 | doub | 1.30Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| N14 | N13 | sing | 1.40Å | 1.43Å | Aromatic |
| C9 | N13 | sing | 1.38Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| N13 | C12 | sing | 1.35Å | 1.31Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.43Å | Aromatic |
| C12 | C11 | doub | 1.36Å | 1.42Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| N7 | H8 | sing | 0.97Å | 1.00Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C6 | N5 | 119.9° | 121.0° |
| C6 | C1 | C2 | 117.1° | 119.2° |
| C1 | C6 | H2 | 120.0° | 119.5° |
| C6 | C1 | H6 | 121.5° | 120.4° |
| C6 | N5 | C4 | 125.6° | 121.8° |
| N5 | C6 | H2 | 120.0° | 119.5° |
| C1 | C2 | C3 | 122.8° | 118.4° |
| C2 | C1 | H6 | 121.4° | 120.4° |
| C1 | C2 | H7 | 118.6° | 120.8° |
| N5 | C4 | C3 | 116.7° | 120.7° |
| N5 | C4 | H1 | 121.7° | 119.7° |
| C2 | C3 | C4 | 117.8° | 119.0° |
| C2 | C3 | N7 | 127.4° | 120.5° |
| C3 | C2 | H7 | 118.6° | 120.8° |
| C4 | C3 | N7 | 114.7° | 120.5° |
| C3 | C4 | H1 | 121.7° | 119.6° |
| C3 | N7 | C8 | 124.7° | 120.0° |
| C3 | N7 | H8 | 117.7° | 120.0° |
| C15 | N16 | C8 | 124.7° | 121.6° |
| N16 | C15 | N14 | 117.8° | 122.3° |
| N16 | C15 | H9 | 121.1° | 118.8° |
| N16 | C8 | N7 | 122.0° | 120.4° |
| N16 | C8 | C9 | 114.9° | 119.2° |
| N7 | C8 | C9 | 123.1° | 120.4° |
| C8 | N7 | H8 | 117.7° | 120.0° |
| C15 | N14 | N13 | 120.5° | 120.0° |
| N14 | C15 | H9 | 121.1° | 118.8° |
| C8 | C9 | N13 | 120.0° | 118.5° |
| C8 | C9 | C10 | 133.7° | 133.8° |
| N14 | N13 | C9 | 122.0° | 118.3° |
| N14 | N13 | C12 | 129.4° | 133.2° |
| N13 | C9 | C10 | 106.3° | 107.6° |
| C9 | N13 | C12 | 108.6° | 108.5° |
| C9 | C10 | C11 | 109.5° | 106.8° |
| C9 | C10 | H4 | 125.2° | 126.6° |
| N13 | C12 | C11 | 112.2° | 109.1° |
| N13 | C12 | H5 | 123.9° | 125.5° |
| C10 | C11 | C12 | 103.4° | 107.9° |
| C10 | C11 | H3 | 128.3° | 126.0° |
| C11 | C10 | H4 | 125.3° | 126.6° |
| C12 | C11 | H3 | 128.3° | 126.0° |
| C11 | C12 | H5 | 123.9° | 125.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C6 | N5 | H2 | 180.0° | 179.2° |
| C6 | C1 | C2 | H6 | 180.0° | 179.2° |
| C1 | C6 | N5 | C4 | 0.9° | 0.5° |
| C6 | C1 | C2 | C3 | 1.9° | 0.5° |
| C6 | C1 | C2 | H7 | 178.1° | 179.5° |
| N5 | C6 | C1 | C2 | 1.2° | 0.8° |
| C6 | N5 | C4 | C3 | 2.3° | 0.0° |
| C6 | N5 | C4 | H1 | 177.7° | 179.7° |
| N5 | C6 | C1 | H6 | 178.8° | 180.0° |
| C1 | C2 | C3 | H7 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | N7 | 177.6° | 180.0° |
| C2 | C1 | C6 | H2 | 178.8° | 180.0° |
| N5 | C4 | C3 | C2 | 1.5° | 0.3° |
| N5 | C4 | C3 | H1 | 180.0° | 179.7° |
| N5 | C4 | C3 | N7 | 179.8° | 179.8° |
| C4 | N5 | C6 | H2 | 179.1° | 179.7° |
| C2 | C3 | C4 | N7 | 178.3° | 179.9° |
| C2 | C3 | N7 | C8 | 4.9° | 32.5° |
| C2 | C3 | C4 | H1 | 178.5° | 180.0° |
| C3 | C2 | C1 | H6 | 178.1° | 179.7° |
| C2 | C3 | N7 | H8 | 175.1° | 147.5° |
| C4 | C3 | N7 | C8 | 177.0° | 147.6° |
| C4 | C3 | C2 | H7 | 179.5° | 180.0° |
| C4 | C3 | N7 | H8 | 3.0° | 32.5° |
| C3 | N7 | C8 | N16 | 4.9° | 5.5° |
| C3 | N7 | C8 | H8 | 180.0° | 180.0° |
| C3 | N7 | C8 | C9 | 178.9° | 174.5° |
| N7 | C3 | C4 | H1 | 0.2° | 0.1° |
| N7 | C3 | C2 | H7 | 2.5° | 0.0° |
| C15 | N16 | C8 | N7 | 172.5° | 179.9° |
| N16 | C15 | N14 | H9 | 180.0° | 179.8° |
| C15 | N16 | C8 | C9 | 3.9° | 0.1° |
| N16 | C15 | N14 | N13 | 3.6° | 0.1° |
| N16 | C8 | N7 | C9 | 176.1° | 180.0° |
| C8 | N16 | C15 | N14 | 5.3° | 0.2° |
| N16 | C8 | C9 | N13 | 0.9° | 0.0° |
| N16 | C8 | C9 | C10 | 178.6° | 179.9° |
| N16 | C8 | N7 | H8 | 175.1° | 174.5° |
| C8 | N16 | C15 | H9 | 174.7° | 180.0° |
| N7 | C8 | C9 | N13 | 175.4° | 180.0° |
| N7 | C8 | C9 | C10 | 5.0° | 0.1° |
| C15 | N14 | N13 | C9 | 0.9° | 0.1° |
| C15 | N14 | N13 | C12 | 179.0° | 180.0° |
| C8 | C9 | N13 | N14 | 0.5° | 0.0° |
| C8 | C9 | N13 | C10 | 179.7° | 180.0° |
| C8 | C9 | N13 | C12 | 179.6° | 180.0° |
| C8 | C9 | C10 | C11 | 179.6° | 179.9° |
| C8 | C9 | C10 | H4 | 0.4° | 0.1° |
| C9 | C8 | N7 | H8 | 1.0° | 5.5° |
| N14 | N13 | C9 | C12 | 180.0° | 180.0° |
| N14 | N13 | C9 | C10 | 179.9° | 180.0° |
| N14 | N13 | C12 | C11 | 179.8° | 179.9° |
| N14 | N13 | C12 | H5 | 0.2° | 0.2° |
| N13 | N14 | C15 | H9 | 176.4° | 180.0° |
| N13 | C9 | C10 | C11 | 0.0° | 0.1° |
| C9 | N13 | C12 | C11 | 0.1° | 0.1° |
| N13 | C9 | C10 | H4 | 180.0° | 179.9° |
| C9 | N13 | C12 | H5 | 179.9° | 179.8° |
| C10 | C9 | N13 | C12 | 0.1° | 0.0° |
| C9 | C10 | C11 | H4 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.2° |
| C9 | C10 | C11 | H3 | 179.9° | 180.0° |
| N13 | C12 | C11 | C10 | 0.1° | 0.2° |
| N13 | C12 | C11 | H5 | 180.0° | 179.9° |
| N13 | C12 | C11 | H3 | 179.9° | 180.0° |
| C10 | C11 | C12 | H3 | 180.0° | 179.8° |
| C10 | C11 | C12 | H5 | 179.9° | 179.7° |
| C12 | C11 | C10 | H4 | 179.9° | 179.8° |
| H2 | C6 | C1 | H6 | 1.2° | 0.8° |
| H3 | C11 | C10 | H4 | 0.1° | 0.0° |
| H3 | C11 | C12 | H5 | 0.1° | 0.1° |
| H6 | C1 | C2 | H7 | 1.9° | 0.3° |
