ZXC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.36Å | Aromatic |
| C1 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | N4 | sing | 1.35Å | 1.35Å | Aromatic |
| C2 | N5 | sing | 1.39Å | 1.40Å | |
| C2 | N6 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | N7 | sing | 1.37Å | 1.33Å | Aromatic |
| C3 | N8 | doub | 1.33Å | 1.32Å | Aromatic |
| N4 | C9 | doub | 1.30Å | 1.34Å | Aromatic |
| N5 | C10 | sing | 1.35Å | 1.37Å | |
| N6 | C11 | doub | 1.32Å | 1.37Å | Aromatic |
| N7 | C9 | sing | 1.36Å | 1.40Å | Aromatic |
| N8 | C11 | sing | 1.32Å | 1.41Å | Aromatic |
| C10 | C12 | sing | 1.46Å | 1.37Å | |
| C10 | O13 | doub | 1.22Å | 1.22Å | |
| C12 | C14 | doub | 1.37Å | 1.33Å | Aromatic |
| C12 | S15 | sing | 1.76Å | 1.73Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| S15 | C17 | sing | 1.71Å | 1.68Å | Aromatic |
| C16 | C17 | doub | 1.34Å | 1.34Å | Aromatic |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 118.8° | 118.2° |
| C2 | C1 | N4 | 134.4° | 134.7° |
| C1 | C2 | N5 | 127.1° | 120.8° |
| C1 | C2 | N6 | 121.9° | 118.4° |
| C3 | C1 | N4 | 106.7° | 107.1° |
| C1 | C3 | N7 | 109.4° | 106.0° |
| C1 | C3 | N8 | 119.7° | 119.1° |
| C1 | N4 | C9 | 108.7° | 109.4° |
| N5 | C2 | N6 | 110.9° | 120.8° |
| C2 | N5 | C10 | 129.5° | 120.0° |
| C2 | N5 | HN5 | 115.2° | 120.0° |
| C2 | N6 | C11 | 119.5° | 121.2° |
| N7 | C3 | N8 | 130.6° | 134.9° |
| C3 | N7 | C9 | 105.9° | 107.5° |
| C3 | N7 | HN7 | 127.0° | 126.3° |
| C3 | N8 | C11 | 121.1° | 120.6° |
| N4 | C9 | N7 | 109.2° | 110.0° |
| N4 | C9 | H9 | 125.4° | 125.0° |
| N5 | C10 | C12 | 116.1° | 120.0° |
| N5 | C10 | O13 | 124.5° | 120.0° |
| C10 | N5 | HN5 | 115.3° | 120.0° |
| N6 | C11 | N8 | 118.7° | 122.5° |
| N6 | C11 | H11 | 120.7° | 118.8° |
| C9 | N7 | HN7 | 127.1° | 126.2° |
| N7 | C9 | H9 | 125.4° | 125.0° |
| N8 | C11 | H11 | 120.7° | 118.7° |
| C12 | C10 | O13 | 118.8° | 120.0° |
| C10 | C12 | C14 | 130.6° | 125.5° |
| C10 | C12 | S15 | 120.6° | 125.5° |
| C14 | C12 | S15 | 107.9° | 109.1° |
| C12 | C14 | C16 | 113.4° | 113.3° |
| C12 | C14 | H14 | 123.3° | 123.3° |
| C12 | S15 | C17 | 94.4° | 91.6° |
| C14 | C16 | C17 | 116.4° | 115.1° |
| C16 | C14 | H14 | 123.3° | 123.4° |
| C14 | C16 | H16 | 121.8° | 122.4° |
| S15 | C17 | C16 | 107.7° | 111.0° |
| S15 | C17 | H17 | 126.1° | 124.5° |
| C17 | C16 | H16 | 121.8° | 122.5° |
| C16 | C17 | H17 | 126.1° | 124.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N4 | 177.0° | 179.7° |
| C1 | C2 | N5 | N6 | 178.8° | 180.0° |
| C2 | C1 | C3 | N7 | 174.7° | 180.0° |
| C2 | C1 | C3 | N8 | 0.1° | 0.1° |
| C2 | C1 | N4 | C9 | 174.9° | 179.9° |
| C1 | C2 | N5 | C10 | 37.5° | 180.0° |
| C1 | C2 | N6 | C11 | 2.3° | 0.1° |
| C1 | C2 | N5 | HN5 | 142.5° | 0.0° |
| C3 | C1 | C2 | N5 | 177.8° | 180.0° |
| C3 | C1 | C2 | N6 | 0.9° | 0.1° |
| C1 | C3 | N7 | N8 | 174.1° | 179.9° |
| C3 | C1 | N4 | C9 | 1.4° | 0.3° |
| C1 | C3 | N7 | C9 | 2.2° | 0.1° |
| C1 | C3 | N8 | C11 | 3.8° | 0.1° |
| C1 | C3 | N7 | HN7 | 177.8° | 179.9° |
| N4 | C1 | C2 | N5 | 1.8° | 0.4° |
| N4 | C1 | C2 | N6 | 176.9° | 179.7° |
| N4 | C1 | C3 | N7 | 2.3° | 0.3° |
| N4 | C1 | C3 | N8 | 177.1° | 179.8° |
| C1 | N4 | C9 | N7 | 0.1° | 0.2° |
| C1 | N4 | C9 | H9 | 179.9° | 180.0° |
| C2 | N5 | C10 | HN5 | 180.0° | 180.0° |
| N5 | C2 | N6 | C11 | 178.8° | 180.0° |
| C2 | N5 | C10 | C12 | 169.9° | 180.0° |
| C2 | N5 | C10 | O13 | 1.4° | 0.0° |
| N6 | C2 | N5 | C10 | 143.7° | 0.0° |
| C2 | N6 | C11 | N8 | 6.1° | 0.1° |
| N6 | C2 | N5 | HN5 | 36.3° | 180.0° |
| C2 | N6 | C11 | H11 | 173.9° | 179.9° |
| C3 | N7 | C9 | N4 | 1.3° | 0.1° |
| C3 | N7 | C9 | HN7 | 180.0° | 179.9° |
| N7 | C3 | N8 | C11 | 177.4° | 180.0° |
| C3 | N7 | C9 | H9 | 178.7° | 179.9° |
| C3 | N8 | C11 | N6 | 7.0° | 0.1° |
| N8 | C3 | N7 | C9 | 176.2° | 179.9° |
| N8 | C3 | N7 | HN7 | 3.7° | 0.0° |
| C3 | N8 | C11 | H11 | 173.0° | 179.9° |
| N4 | C9 | N7 | H9 | 180.0° | 179.8° |
| N4 | C9 | N7 | HN7 | 178.7° | 179.9° |
| N5 | C10 | C12 | O13 | 171.8° | 180.0° |
| N5 | C10 | C12 | C14 | 10.6° | 180.0° |
| N5 | C10 | C12 | S15 | 157.8° | 0.3° |
| N6 | C11 | N8 | H11 | 180.0° | 179.9° |
| C10 | C12 | C14 | S15 | 169.5° | 179.7° |
| C10 | C12 | C14 | C16 | 172.7° | 180.0° |
| C10 | C12 | S15 | C17 | 174.1° | 180.0° |
| C12 | C10 | N5 | HN5 | 10.1° | 0.0° |
| C10 | C12 | C14 | H14 | 7.3° | 0.0° |
| O13 | C10 | C12 | C14 | 177.6° | 0.0° |
| O13 | C10 | C12 | S15 | 14.0° | 179.7° |
| O13 | C10 | N5 | HN5 | 178.6° | 179.9° |
| C12 | C14 | C16 | H14 | 180.0° | 180.0° |
| C14 | C12 | S15 | C17 | 3.3° | 0.3° |
| C12 | C14 | C16 | C17 | 1.5° | 0.1° |
| C12 | C14 | C16 | H16 | 178.5° | 179.9° |
| S15 | C12 | C14 | C16 | 3.2° | 0.3° |
| C12 | S15 | C17 | C16 | 2.5° | 0.2° |
| S15 | C12 | C14 | H14 | 176.8° | 179.8° |
| C12 | S15 | C17 | H17 | 177.5° | 180.0° |
| C14 | C16 | C17 | S15 | 1.1° | 0.1° |
| C14 | C16 | C17 | H16 | 180.0° | 179.9° |
| C14 | C16 | C17 | H17 | 178.9° | 179.9° |
| S15 | C17 | C16 | H17 | 180.0° | 179.8° |
| S15 | C17 | C16 | H16 | 178.9° | 179.8° |
| C17 | C16 | C14 | H14 | 178.5° | 179.9° |
| HN7 | N7 | C9 | H9 | 1.3° | 0.1° |
| H14 | C14 | C16 | H16 | 1.5° | 0.0° |
| H16 | C16 | C17 | H17 | 1.1° | 0.0° |
