KZ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | N8 | sing | 1.47Å | 1.46Å | |
| N8 | C12 | sing | 1.47Å | 1.46Å | |
| N8 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C9 | sing | 1.51Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| O16 | S14 | doub | 1.42Å | 1.44Å | |
| C9 | O10 | doub | 1.21Å | 1.21Å | |
| C9 | O11 | sing | 1.34Å | 1.31Å | |
| N1 | C2 | sing | 1.34Å | 1.39Å | Aromatic |
| N1 | C5 | doub | 1.31Å | 1.32Å | Aromatic |
| C6 | C2 | sing | 1.51Å | 1.50Å | |
| S14 | C5 | sing | 1.76Å | 1.70Å | |
| S14 | O15 | doub | 1.42Å | 1.45Å | |
| S14 | O17 | sing | 1.52Å | 1.47Å | |
| C2 | C3 | doub | 1.35Å | 1.36Å | Aromatic |
| C5 | N4 | sing | 1.35Å | 1.34Å | Aromatic |
| C3 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C6 | HC6B | sing | 1.09Å | 1.10Å | |
| C6 | HC6A | sing | 1.09Å | 1.10Å | |
| C7 | HC7 | sing | 1.09Å | 1.10Å | |
| C13 | H13C | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C3 | HC3 | sing | 1.08Å | 1.08Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12C | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å | |
| O17 | HO17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N8 | C12 | 111.9° | 111.0° |
| C13 | N8 | C7 | 117.0° | 111.0° |
| N8 | C13 | H13C | 109.5° | 109.5° |
| N8 | C13 | H13A | 109.4° | 109.5° |
| N8 | C13 | H13B | 109.5° | 109.5° |
| C12 | N8 | C7 | 114.1° | 111.0° |
| N8 | C12 | H12A | 109.5° | 109.4° |
| N8 | C12 | H12C | 109.5° | 109.5° |
| N8 | C12 | H12B | 109.5° | 109.4° |
| N8 | C7 | C9 | 116.9° | 109.5° |
| N8 | C7 | C6 | 112.6° | 109.5° |
| N8 | C7 | HC7 | 108.8° | 109.4° |
| C9 | C7 | C6 | 101.7° | 109.5° |
| C7 | C9 | O10 | 123.4° | 120.0° |
| C7 | C9 | O11 | 112.2° | 120.0° |
| C9 | C7 | HC7 | 108.2° | 109.5° |
| C7 | C6 | C2 | 118.9° | 109.5° |
| C7 | C6 | HC6B | 107.0° | 109.5° |
| C7 | C6 | HC6A | 107.1° | 109.4° |
| C6 | C7 | HC7 | 108.1° | 109.5° |
| O16 | S14 | C5 | 112.1° | 106.4° |
| O16 | S14 | O15 | 114.2° | 123.2° |
| O16 | S14 | O17 | 111.2° | 106.4° |
| O10 | C9 | O11 | 124.4° | 120.0° |
| C9 | O11 | HO11 | 109.5° | 117.0° |
| C2 | N1 | C5 | 105.4° | 109.3° |
| N1 | C2 | C6 | 121.7° | 126.0° |
| N1 | C2 | C3 | 109.1° | 108.0° |
| N1 | C5 | S14 | 122.7° | 125.7° |
| N1 | C5 | N4 | 111.3° | 108.6° |
| C6 | C2 | C3 | 128.9° | 126.0° |
| C2 | C6 | HC6B | 107.1° | 109.5° |
| C2 | C6 | HC6A | 107.0° | 109.5° |
| C5 | S14 | O15 | 107.4° | 106.4° |
| C5 | S14 | O17 | 99.5° | 107.2° |
| S14 | C5 | N4 | 126.0° | 125.7° |
| O15 | S14 | O17 | 111.5° | 106.4° |
| S14 | O17 | HO17 | 109.5° | 114.0° |
| C2 | C3 | N4 | 106.5° | 106.8° |
| C2 | C3 | HC3 | 126.7° | 126.6° |
| C5 | N4 | C3 | 107.7° | 107.2° |
| C5 | N4 | HN4 | 126.1° | 126.3° |
| N4 | C3 | HC3 | 126.7° | 126.6° |
| C3 | N4 | HN4 | 126.1° | 126.4° |
| HC6B | C6 | HC6A | 109.5° | 109.5° |
| H13C | C13 | H13A | 109.5° | 109.4° |
| H13C | C13 | H13B | 109.4° | 109.4° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H12A | C12 | H12C | 109.4° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| H12C | C12 | H12B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | N8 | C12 | C7 | 135.7° | 124.0° |
| C13 | N8 | C7 | C9 | 71.8° | 58.0° |
| C13 | N8 | C7 | C6 | 170.9° | 178.1° |
| C13 | N8 | C7 | HC7 | 51.1° | 62.0° |
| N8 | C13 | H13C | H13A | 120.0° | 120.0° |
| N8 | C13 | H13C | H13B | 120.0° | 120.0° |
| N8 | C13 | H13A | H13B | 120.0° | 120.1° |
| C13 | N8 | C12 | H12A | 180.0° | 61.8° |
| C13 | N8 | C12 | H12C | 60.0° | 178.2° |
| C13 | N8 | C12 | H12B | 60.0° | 58.2° |
| C12 | N8 | C7 | C9 | 61.6° | 66.0° |
| C12 | N8 | C7 | C6 | 55.7° | 54.1° |
| C12 | N8 | C7 | HC7 | 175.5° | 174.1° |
| C12 | N8 | C13 | H13C | 180.0° | 67.1° |
| C12 | N8 | C13 | H13A | 60.0° | 172.9° |
| C12 | N8 | C13 | H13B | 60.0° | 52.9° |
| N8 | C12 | H12A | H12C | 120.0° | 120.0° |
| N8 | C12 | H12A | H12B | 120.0° | 119.9° |
| N8 | C12 | H12C | H12B | 120.0° | 120.0° |
| N8 | C7 | C9 | C6 | 123.1° | 120.0° |
| N8 | C7 | C9 | HC7 | 123.2° | 120.0° |
| N8 | C7 | C6 | HC7 | 120.2° | 120.0° |
| N8 | C7 | C9 | O10 | 26.7° | 16.1° |
| N8 | C7 | C9 | O11 | 155.7° | 164.1° |
| N8 | C7 | C6 | C2 | 89.4° | 62.4° |
| N8 | C7 | C6 | HC6B | 31.9° | 57.6° |
| N8 | C7 | C6 | HC6A | 149.3° | 177.6° |
| C7 | N8 | C13 | H13C | 45.7° | 169.0° |
| C7 | N8 | C13 | H13A | 74.4° | 49.0° |
| C7 | N8 | C13 | H13B | 165.7° | 71.1° |
| C7 | N8 | C12 | H12A | 44.3° | 62.2° |
| C7 | N8 | C12 | H12C | 164.3° | 57.8° |
| C7 | N8 | C12 | H12B | 75.7° | 177.9° |
| C9 | C7 | C6 | HC7 | 113.8° | 120.0° |
| C7 | C9 | O10 | O11 | 177.3° | 179.9° |
| C9 | C7 | C6 | C2 | 144.6° | 177.5° |
| C9 | C7 | C6 | HC6B | 94.0° | 62.4° |
| C9 | C7 | C6 | HC6A | 23.3° | 57.5° |
| C7 | C9 | O11 | HO11 | 177.6° | 180.0° |
| C6 | C7 | C9 | O10 | 96.4° | 104.0° |
| C6 | C7 | C9 | O11 | 81.2° | 75.9° |
| C7 | C6 | C2 | N1 | 54.1° | 54.8° |
| C7 | C6 | C2 | HC6B | 121.3° | 120.0° |
| C7 | C6 | C2 | HC6A | 121.3° | 120.0° |
| C7 | C6 | C2 | C3 | 133.1° | 125.2° |
| C7 | C6 | HC6B | HC6A | 115.7° | 120.0° |
| O16 | S14 | C5 | N1 | 90.8° | 83.9° |
| O16 | S14 | C5 | O15 | 126.2° | 132.9° |
| O16 | S14 | C5 | O17 | 117.6° | 113.5° |
| O16 | S14 | O15 | O17 | 127.1° | 123.0° |
| O16 | S14 | C5 | N4 | 91.8° | 96.5° |
| O16 | S14 | O17 | HO17 | 0.0° | 66.5° |
| O10 | C9 | C7 | HC7 | 149.9° | 136.0° |
| O10 | C9 | O11 | HO11 | 0.0° | 0.1° |
| O11 | C9 | C7 | HC7 | 32.5° | 44.1° |
| N1 | C2 | C6 | C3 | 172.8° | 180.0° |
| C2 | N1 | C5 | S14 | 176.6° | 179.7° |
| C2 | N1 | C5 | N4 | 1.1° | 0.0° |
| N1 | C2 | C3 | N4 | 1.1° | 0.0° |
| N1 | C2 | C6 | HC6B | 175.5° | 174.8° |
| N1 | C2 | C6 | HC6A | 67.2° | 65.2° |
| N1 | C2 | C3 | HC3 | 178.9° | 180.0° |
| C5 | N1 | C2 | C6 | 172.7° | 180.0° |
| N1 | C5 | S14 | N4 | 177.4° | 179.7° |
| N1 | C5 | S14 | O15 | 35.4° | 143.2° |
| N1 | C5 | S14 | O17 | 151.6° | 29.7° |
| C5 | N1 | C2 | C3 | 1.4° | 0.0° |
| N1 | C5 | N4 | C3 | 0.5° | 0.0° |
| N1 | C5 | N4 | HN4 | 179.5° | 180.0° |
| C6 | C2 | C3 | N4 | 172.4° | 180.0° |
| C2 | C6 | HC6B | HC6A | 115.7° | 120.0° |
| C2 | C6 | C7 | HC7 | 30.8° | 57.5° |
| C6 | C2 | C3 | HC3 | 7.6° | 0.0° |
| C5 | S14 | O15 | O17 | 108.0° | 114.1° |
| S14 | C5 | N4 | C3 | 177.2° | 179.7° |
| S14 | C5 | N4 | HN4 | 2.9° | 0.3° |
| C5 | S14 | O17 | HO17 | 118.3° | 180.0° |
| O15 | S14 | C5 | N4 | 142.0° | 36.4° |
| O15 | S14 | O17 | HO17 | 128.6° | 66.5° |
| O17 | S14 | C5 | N4 | 25.8° | 150.0° |
| C2 | C3 | N4 | C5 | 0.4° | 0.0° |
| C2 | C3 | N4 | HC3 | 180.0° | 179.9° |
| C3 | C2 | C6 | HC6B | 11.7° | 5.1° |
| C3 | C2 | C6 | HC6A | 105.6° | 114.8° |
| C2 | C3 | N4 | HN4 | 179.6° | 180.0° |
| C5 | N4 | C3 | HN4 | 180.0° | 180.0° |
| C5 | N4 | C3 | HC3 | 179.6° | 180.0° |
| HC6B | C6 | C7 | HC7 | 152.2° | 177.6° |
| HC6A | C6 | C7 | HC7 | 90.5° | 62.5° |
| H13C | C13 | H13A | H13B | 120.0° | 119.9° |
| HC3 | C3 | N4 | HN4 | 0.4° | 0.1° |
| H12A | C12 | H12C | H12B | 120.0° | 120.0° |
