Z60
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.31Å | 1.37Å | Aromatic |
| C2 | N3 | sing | 1.39Å | 1.34Å | |
| C2 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| N3 | H1N3 | sing | 0.97Å | 1.00Å | |
| N3 | H2N3 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.41Å | 1.46Å | |
| C5 | O7 | doub | 1.22Å | 1.24Å | |
| C5 | C6 | sing | 1.47Å | 1.49Å | |
| C6 | S14 | sing | 1.76Å | 1.74Å | Aromatic |
| S8 | C4 | sing | 1.76Å | 1.70Å | Aromatic |
| C9 | N1 | doub | 1.30Å | 1.32Å | Aromatic |
| C9 | S8 | sing | 1.71Å | 1.74Å | Aromatic |
| N10 | C9 | sing | 1.38Å | 1.36Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C11 | N10 | sing | 1.47Å | 1.46Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H211 | sing | 1.09Å | 1.10Å | |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C12 | H112 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | doub | 1.31Å | 1.52Å | |
| C13 | H113 | sing | 1.08Å | 1.08Å | |
| C13 | H213 | sing | 1.08Å | 1.08Å | |
| S14 | C15 | sing | 1.71Å | 1.70Å | Aromatic |
| C15 | CL | sing | 1.74Å | 1.74Å | |
| C16 | C15 | doub | 1.34Å | 1.37Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C6 | doub | 1.36Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.44Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 110.2° | 123.1° |
| N1 | C2 | C4 | 119.5° | 113.6° |
| C2 | N1 | C9 | 108.1° | 117.3° |
| N3 | C2 | C4 | 130.3° | 123.3° |
| C2 | N3 | H1N3 | 109.5° | 120.1° |
| C2 | N3 | H2N3 | 109.5° | 120.0° |
| C2 | C4 | C5 | 128.2° | 126.1° |
| C2 | C4 | S8 | 107.1° | 107.8° |
| H1N3 | N3 | H2N3 | 109.5° | 120.0° |
| C4 | C5 | O7 | 118.5° | 120.0° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C5 | C4 | S8 | 124.7° | 126.1° |
| O7 | C5 | C6 | 120.2° | 120.0° |
| C5 | C6 | S14 | 118.4° | 125.4° |
| C5 | C6 | C17 | 131.7° | 125.5° |
| C6 | S14 | C15 | 92.6° | 91.6° |
| S14 | C6 | C17 | 110.0° | 109.1° |
| C4 | S8 | C9 | 90.9° | 90.5° |
| N1 | C9 | S8 | 114.4° | 110.8° |
| N1 | C9 | N10 | 121.0° | 124.6° |
| S8 | C9 | N10 | 124.7° | 124.6° |
| C9 | N10 | HN10 | 104.9° | 120.0° |
| C9 | N10 | C11 | 123.9° | 120.0° |
| HN10 | N10 | C11 | 104.9° | 119.9° |
| N10 | C11 | H111 | 109.0° | 109.5° |
| N10 | C11 | H211 | 109.0° | 109.4° |
| N10 | C11 | C12 | 110.9° | 109.5° |
| H111 | C11 | H211 | 110.0° | 109.5° |
| H111 | C11 | C12 | 109.0° | 109.5° |
| H211 | C11 | C12 | 109.0° | 109.5° |
| C11 | C12 | H112 | 124.3° | 119.9° |
| C11 | C12 | C13 | 111.3° | 120.0° |
| H112 | C12 | C13 | 124.4° | 120.0° |
| C12 | C13 | H113 | 120.0° | 120.0° |
| C12 | C13 | H213 | 120.0° | 120.0° |
| H113 | C13 | H213 | 120.0° | 120.0° |
| S14 | C15 | CL | 120.5° | 124.5° |
| S14 | C15 | C16 | 113.0° | 111.0° |
| CL | C15 | C16 | 126.5° | 124.5° |
| C15 | C16 | H16 | 124.1° | 122.5° |
| C15 | C16 | C17 | 111.7° | 115.0° |
| H16 | C16 | C17 | 124.2° | 122.5° |
| C6 | C17 | C16 | 112.7° | 113.3° |
| C6 | C17 | H17 | 123.6° | 123.3° |
| C16 | C17 | H17 | 123.7° | 123.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | C4 | 179.7° | 179.9° |
| N1 | C2 | N3 | H1N3 | 0.0° | 0.1° |
| N1 | C2 | N3 | H2N3 | 120.0° | 180.0° |
| N1 | C2 | C4 | C5 | 179.5° | 180.0° |
| N1 | C2 | C4 | S8 | 0.0° | 0.0° |
| C2 | N1 | C9 | S8 | 0.2° | 0.0° |
| C2 | N1 | C9 | N10 | 179.5° | 180.0° |
| C2 | N3 | H1N3 | H2N3 | 120.0° | 180.0° |
| N3 | C2 | C4 | C5 | 0.1° | 0.0° |
| N3 | C2 | C4 | S8 | 179.7° | 180.0° |
| N3 | C2 | N1 | C9 | 179.6° | 180.0° |
| C4 | C2 | N3 | H1N3 | 179.7° | 180.0° |
| C4 | C2 | N3 | H2N3 | 60.3° | 0.0° |
| C2 | C4 | C5 | S8 | 179.5° | 180.0° |
| C2 | C4 | C5 | O7 | 3.9° | 0.0° |
| C2 | C4 | C5 | C6 | 174.4° | 180.0° |
| C4 | C2 | N1 | C9 | 0.1° | 0.0° |
| C2 | C4 | S8 | C9 | 0.1° | 0.0° |
| C4 | C5 | O7 | C6 | 178.3° | 180.0° |
| C4 | C5 | C6 | S14 | 147.5° | 0.1° |
| C5 | C4 | S8 | C9 | 179.5° | 180.0° |
| C4 | C5 | C6 | C17 | 32.7° | 179.8° |
| O7 | C5 | C6 | S14 | 30.7° | 180.0° |
| O7 | C5 | C4 | S8 | 176.6° | 180.0° |
| O7 | C5 | C6 | C17 | 149.0° | 0.3° |
| C5 | C6 | S14 | C17 | 179.8° | 179.7° |
| C6 | C5 | C4 | S8 | 5.2° | 0.0° |
| C5 | C6 | S14 | C15 | 179.6° | 180.0° |
| C5 | C6 | C17 | C16 | 179.6° | 179.9° |
| C5 | C6 | C17 | H17 | 0.4° | 0.1° |
| C6 | S14 | C15 | CL | 179.6° | 180.0° |
| C6 | S14 | C15 | C16 | 0.2° | 0.0° |
| S14 | C6 | C17 | C16 | 0.1° | 0.4° |
| S14 | C6 | C17 | H17 | 179.9° | 179.7° |
| C4 | S8 | C9 | N1 | 0.2° | 0.0° |
| C4 | S8 | C9 | N10 | 179.5° | 180.0° |
| N1 | C9 | S8 | N10 | 179.7° | 180.0° |
| N1 | C9 | N10 | HN10 | 55.9° | 180.0° |
| N1 | C9 | N10 | C11 | 175.9° | 0.0° |
| S8 | C9 | N10 | HN10 | 124.4° | 0.1° |
| S8 | C9 | N10 | C11 | 4.4° | 180.0° |
| C9 | N10 | HN10 | C11 | 131.9° | 179.9° |
| C9 | N10 | C11 | H111 | 41.4° | 60.0° |
| C9 | N10 | C11 | H211 | 78.6° | 60.0° |
| C9 | N10 | C11 | C12 | 161.4° | 180.0° |
| HN10 | N10 | C11 | H111 | 161.4° | 120.1° |
| HN10 | N10 | C11 | H211 | 41.4° | 120.0° |
| HN10 | N10 | C11 | C12 | 78.6° | 0.1° |
| N10 | C11 | H111 | H211 | 119.4° | 120.0° |
| N10 | C11 | H111 | C12 | 121.2° | 120.0° |
| N10 | C11 | H211 | C12 | 121.2° | 120.0° |
| N10 | C11 | C12 | H112 | 0.1° | 55.0° |
| N10 | C11 | C12 | C13 | 179.8° | 125.0° |
| H111 | C11 | H211 | C12 | 119.4° | 120.0° |
| H111 | C11 | C12 | H112 | 119.9° | 175.0° |
| H111 | C11 | C12 | C13 | 60.2° | 5.0° |
| H211 | C11 | C12 | H112 | 120.1° | 65.0° |
| H211 | C11 | C12 | C13 | 59.8° | 115.0° |
| C11 | C12 | H112 | C13 | 180.0° | 180.0° |
| C11 | C12 | C13 | H113 | 180.0° | 180.0° |
| C11 | C12 | C13 | H213 | 0.0° | 0.1° |
| H112 | C12 | C13 | H113 | 0.0° | 0.0° |
| H112 | C12 | C13 | H213 | 179.9° | 180.0° |
| C12 | C13 | H113 | H213 | 180.0° | 179.9° |
| S14 | C15 | CL | C16 | 179.8° | 180.0° |
| S14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | S14 | C6 | C17 | 0.2° | 0.2° |
| S14 | C15 | C16 | C17 | 0.2° | 0.2° |
| CL | C15 | C16 | H16 | 0.3° | 0.0° |
| CL | C15 | C16 | C17 | 179.6° | 179.8° |
| C15 | C16 | H16 | C17 | 180.0° | 179.8° |
| C15 | C16 | C17 | C6 | 0.0° | 0.4° |
| C15 | C16 | C17 | H17 | 180.0° | 179.6° |
| H16 | C16 | C17 | C6 | 180.0° | 179.8° |
| H16 | C16 | C17 | H17 | 0.0° | 0.1° |
| C6 | C17 | C16 | H17 | 180.0° | 179.9° |
