ETV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C9 | doub | 1.23Å | 1.24Å | |
| C9 | N5 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | N4 | sing | 1.41Å | 1.39Å | Aromatic |
| N5 | C10 | doub | 1.31Å | 1.32Å | Aromatic |
| C10 | N6 | sing | 1.37Å | 1.32Å | |
| C10 | C11 | sing | 1.48Å | 1.44Å | Aromatic |
| N6 | HN61 | sing | 0.99Å | 1.00Å | |
| N6 | HN62 | sing | 0.99Å | 1.00Å | |
| C11 | F2 | sing | 1.34Å | 1.37Å | |
| C11 | C12 | doub | 1.33Å | 1.35Å | Aromatic |
| C12 | N4 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N4 | C13 | sing | 1.44Å | 1.49Å | |
| C13 | O5 | sing | 1.43Å | 1.41Å | |
| C13 | C14 | sing | 1.52Å | 1.53Å | |
| C13 | H13 | sing | 1.10Å | 1.10Å | |
| O5 | C15 | sing | 1.43Å | 1.43Å | |
| C15 | C16 | sing | 1.52Å | 1.52Å | |
| C15 | S2 | sing | 1.81Å | 1.80Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | O6 | sing | 1.42Å | 1.41Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| S2 | C14 | sing | 1.80Å | 1.80Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C9 | N5 | 124.2° | 120.1° |
| O4 | C9 | N4 | 117.0° | 121.5° |
| N5 | C9 | N4 | 118.8° | 118.4° |
| C9 | N5 | C10 | 121.1° | 121.1° |
| C9 | N4 | C12 | 121.6° | 120.8° |
| C9 | N4 | C13 | 116.8° | 119.6° |
| N5 | C10 | N6 | 119.3° | 120.5° |
| N5 | C10 | C11 | 119.7° | 120.6° |
| N6 | C10 | C11 | 121.0° | 118.9° |
| C10 | N6 | HN61 | 110.8° | 118.1° |
| C10 | N6 | HN62 | 124.6° | 118.1° |
| C10 | C11 | F2 | 118.2° | 118.0° |
| C10 | C11 | C12 | 120.7° | 118.4° |
| HN61 | N6 | HN62 | 124.6° | 123.8° |
| F2 | C11 | C12 | 121.1° | 123.6° |
| C11 | C12 | N4 | 118.1° | 120.7° |
| C11 | C12 | H12 | 121.0° | 121.9° |
| N4 | C12 | H12 | 121.0° | 117.3° |
| C12 | N4 | C13 | 121.6° | 119.6° |
| N4 | C13 | O5 | 105.7° | 108.8° |
| N4 | C13 | C14 | 113.6° | 111.6° |
| N4 | C13 | H13 | 109.7° | 107.2° |
| O5 | C13 | C14 | 110.6° | 108.0° |
| O5 | C13 | H13 | 112.7° | 109.1° |
| C13 | O5 | C15 | 114.9° | 107.9° |
| C14 | C13 | H13 | 104.7° | 112.1° |
| C13 | C14 | S2 | 101.5° | 102.8° |
| C13 | C14 | H141 | 112.2° | 111.7° |
| C13 | C14 | H142 | 113.9° | 112.6° |
| O5 | C15 | C16 | 111.2° | 108.8° |
| O5 | C15 | S2 | 104.1° | 108.9° |
| O5 | C15 | H15 | 112.8° | 108.5° |
| C16 | C15 | S2 | 112.0° | 111.3° |
| C16 | C15 | H15 | 105.0° | 110.0° |
| C15 | C16 | O6 | 106.6° | 108.9° |
| C15 | C16 | H161 | 110.4° | 110.4° |
| C15 | C16 | H162 | 111.0° | 110.3° |
| S2 | C15 | H15 | 111.9° | 109.3° |
| C15 | S2 | C14 | 90.5° | 92.2° |
| O6 | C16 | H161 | 110.4° | 109.0° |
| O6 | C16 | H162 | 111.0° | 109.0° |
| C16 | O6 | HO6 | 109.5° | 107.0° |
| H161 | C16 | H162 | 107.3° | 109.3° |
| S2 | C14 | H141 | 112.2° | 108.4° |
| S2 | C14 | H142 | 113.9° | 112.4° |
| H141 | C14 | H142 | 103.5° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C9 | N5 | N4 | 179.9° | 179.9° |
| O4 | C9 | N5 | C10 | 179.7° | 180.0° |
| O4 | C9 | N4 | C12 | 179.1° | 180.0° |
| O4 | C9 | N4 | C13 | 0.7° | 0.0° |
| C9 | N5 | C10 | N6 | 180.0° | 180.0° |
| C9 | N5 | C10 | C11 | 0.8° | 0.0° |
| N5 | C9 | N4 | C12 | 1.0° | 0.1° |
| N5 | C9 | N4 | C13 | 179.3° | 179.9° |
| N4 | C9 | N5 | C10 | 0.4° | 0.1° |
| C9 | N4 | C12 | C11 | 0.4° | 0.0° |
| C9 | N4 | C12 | C13 | 178.2° | 180.0° |
| C9 | N4 | C12 | H12 | 179.6° | 180.0° |
| C9 | N4 | C13 | O5 | 172.9° | 147.9° |
| C9 | N4 | C13 | C14 | 65.6° | 93.0° |
| C9 | N4 | C13 | H13 | 51.1° | 30.0° |
| N5 | C10 | N6 | C11 | 179.2° | 179.9° |
| N5 | C10 | N6 | HN61 | 0.0° | 51.6° |
| N5 | C10 | N6 | HN62 | 180.0° | 128.4° |
| N5 | C10 | C11 | F2 | 179.7° | 180.0° |
| N5 | C10 | C11 | C12 | 1.4° | 0.1° |
| C10 | N6 | HN61 | HN62 | 180.0° | 180.0° |
| N6 | C10 | C11 | F2 | 0.5° | 0.0° |
| N6 | C10 | C11 | C12 | 179.4° | 180.0° |
| C11 | C10 | N6 | HN61 | 179.2° | 128.4° |
| C11 | C10 | N6 | HN62 | 0.8° | 51.6° |
| C10 | C11 | F2 | C12 | 178.9° | 179.9° |
| C10 | C11 | C12 | N4 | 0.8° | 0.1° |
| C10 | C11 | C12 | H12 | 179.2° | 179.9° |
| F2 | C11 | C12 | N4 | 179.7° | 180.0° |
| F2 | C11 | C12 | H12 | 0.3° | 0.0° |
| C11 | C12 | N4 | H12 | 180.0° | 180.0° |
| C11 | C12 | N4 | C13 | 178.6° | 180.0° |
| C12 | N4 | C13 | O5 | 5.4° | 32.1° |
| C12 | N4 | C13 | C14 | 116.1° | 87.0° |
| C12 | N4 | C13 | H13 | 127.2° | 150.0° |
| H12 | C12 | N4 | C13 | 1.4° | 0.0° |
| N4 | C13 | O5 | C14 | 123.3° | 121.3° |
| N4 | C13 | O5 | H13 | 119.8° | 116.6° |
| N4 | C13 | C14 | H13 | 119.6° | 120.2° |
| N4 | C13 | O5 | C15 | 119.2° | 168.8° |
| N4 | C13 | C14 | S2 | 88.2° | 162.8° |
| N4 | C13 | C14 | H141 | 31.8° | 46.8° |
| N4 | C13 | C14 | H142 | 149.0° | 76.0° |
| O5 | C13 | C14 | H13 | 121.7° | 120.2° |
| C13 | O5 | C15 | C16 | 145.4° | 150.2° |
| C13 | O5 | C15 | S2 | 24.6° | 28.7° |
| C13 | O5 | C15 | H15 | 96.9° | 90.2° |
| O5 | C13 | C14 | S2 | 30.5° | 43.2° |
| O5 | C13 | C14 | H141 | 150.5° | 72.7° |
| O5 | C13 | C14 | H142 | 92.3° | 164.4° |
| C14 | C13 | O5 | C15 | 4.1° | 47.5° |
| C13 | C14 | S2 | C15 | 37.9° | 22.1° |
| C13 | C14 | S2 | H141 | 120.0° | 118.3° |
| C13 | C14 | S2 | H142 | 122.8° | 121.4° |
| C13 | C14 | H141 | H142 | 123.2° | 125.0° |
| H13 | C13 | O5 | C15 | 121.0° | 74.6° |
| H13 | C13 | C14 | S2 | 152.2° | 77.0° |
| H13 | C13 | C14 | H141 | 87.8° | 167.0° |
| H13 | C13 | C14 | H142 | 29.4° | 44.2° |
| O5 | C15 | C16 | S2 | 116.0° | 120.0° |
| O5 | C15 | C16 | H15 | 122.3° | 118.7° |
| O5 | C15 | S2 | H15 | 122.1° | 118.4° |
| O5 | C15 | C16 | O6 | 67.8° | 59.5° |
| O5 | C15 | C16 | H161 | 172.2° | 60.0° |
| O5 | C15 | C16 | H162 | 53.2° | 179.1° |
| O5 | C15 | S2 | C14 | 36.9° | 2.5° |
| C16 | C15 | S2 | H15 | 117.7° | 121.7° |
| C15 | C16 | O6 | H161 | 120.0° | 120.4° |
| C15 | C16 | O6 | H162 | 121.1° | 120.4° |
| C15 | C16 | H161 | H162 | 121.2° | 121.5° |
| C15 | C16 | O6 | HO6 | 105.2° | 115.2° |
| C16 | C15 | S2 | C14 | 157.1° | 122.4° |
| S2 | C15 | C16 | O6 | 176.1° | 60.5° |
| S2 | C15 | C16 | H161 | 56.1° | 180.0° |
| S2 | C15 | C16 | H162 | 62.8° | 59.0° |
| C15 | S2 | C14 | H141 | 158.0° | 96.2° |
| C15 | S2 | C14 | H142 | 84.9° | 143.5° |
| H15 | C15 | C16 | O6 | 54.4° | 178.2° |
| H15 | C15 | C16 | H161 | 65.6° | 58.6° |
| H15 | C15 | C16 | H162 | 175.5° | 62.3° |
| H15 | C15 | S2 | C14 | 85.2° | 115.9° |
| O6 | C16 | H161 | H162 | 121.1° | 119.0° |
| H161 | C16 | O6 | HO6 | 14.8° | 124.4° |
| H162 | C16 | O6 | HO6 | 133.7° | 5.2° |
| S2 | C14 | H141 | H142 | 123.2° | 122.5° |
