E90
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.33Å | 1.37Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.33Å | Aromatic |
| S7 | C2 | sing | 1.76Å | 1.71Å | |
| N3 | C2 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| S7 | C8 | sing | 1.81Å | 1.83Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| O10 | C9 | doub | 1.21Å | 1.25Å | |
| C9 | C11 | sing | 1.47Å | 1.50Å | |
| C11 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | S17 | sing | 1.76Å | 1.77Å | |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N20 | S17 | sing | 1.66Å | 1.63Å | |
| O19 | S17 | doub | 1.42Å | 1.46Å | |
| S17 | O18 | doub | 1.42Å | 1.45Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| N20 | HN2A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 118.5° | 120.8° |
| N1 | C2 | S7 | 121.5° | 119.2° |
| N1 | C2 | N3 | 125.3° | 121.5° |
| N1 | C6 | C5 | 120.2° | 119.2° |
| N1 | C6 | H6 | 119.9° | 120.4° |
| S7 | C2 | N3 | 113.2° | 119.2° |
| C2 | S7 | C8 | 101.2° | 100.0° |
| C2 | N3 | C4 | 116.7° | 120.7° |
| N3 | C4 | C5 | 120.6° | 119.2° |
| N3 | C4 | H4 | 119.7° | 120.4° |
| C5 | C4 | H4 | 119.7° | 120.4° |
| C4 | C5 | C6 | 118.4° | 118.6° |
| C4 | C5 | H5 | 120.8° | 120.7° |
| C6 | C5 | H5 | 120.8° | 120.7° |
| C5 | C6 | H6 | 119.9° | 120.4° |
| S7 | C8 | C9 | 112.6° | 109.5° |
| S7 | C8 | H8 | 108.4° | 109.4° |
| S7 | C8 | H8A | 108.5° | 109.4° |
| C9 | C8 | H8 | 108.4° | 109.5° |
| C9 | C8 | H8A | 108.4° | 109.5° |
| C8 | C9 | O10 | 123.0° | 120.0° |
| C8 | C9 | C11 | 118.0° | 120.0° |
| H8 | C8 | H8A | 110.5° | 109.5° |
| O10 | C9 | C11 | 119.0° | 120.0° |
| C9 | C11 | C16 | 121.4° | 120.2° |
| C9 | C11 | C12 | 119.4° | 120.2° |
| C16 | C11 | C12 | 119.1° | 119.7° |
| C11 | C16 | C15 | 121.3° | 119.8° |
| C11 | C16 | H16 | 119.3° | 120.1° |
| C11 | C12 | C13 | 120.0° | 119.8° |
| C11 | C12 | H12 | 120.0° | 120.1° |
| C13 | C12 | H12 | 120.0° | 120.1° |
| C12 | C13 | C14 | 119.0° | 120.2° |
| C12 | C13 | H13 | 120.5° | 119.9° |
| C14 | C13 | H13 | 120.5° | 119.9° |
| C13 | C14 | C15 | 123.0° | 120.3° |
| C13 | C14 | S17 | 116.9° | 119.9° |
| C15 | C14 | S17 | 120.2° | 119.8° |
| C14 | C15 | C16 | 117.4° | 120.2° |
| C14 | C15 | H15 | 121.3° | 119.9° |
| C14 | S17 | N20 | 107.2° | 107.2° |
| C14 | S17 | O19 | 105.2° | 106.4° |
| C14 | S17 | O18 | 104.8° | 106.4° |
| C16 | C15 | H15 | 121.3° | 119.9° |
| C15 | C16 | H16 | 119.4° | 120.1° |
| N20 | S17 | O19 | 113.2° | 106.4° |
| N20 | S17 | O18 | 108.3° | 106.4° |
| S17 | N20 | HN20 | 109.5° | 120.0° |
| S17 | N20 | HN2A | 109.5° | 120.0° |
| O19 | S17 | O18 | 117.3° | 123.2° |
| HN20 | N20 | HN2A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | S7 | N3 | 177.2° | 179.9° |
| N1 | C2 | N3 | C4 | 2.1° | 0.0° |
| C2 | N1 | C6 | C5 | 3.4° | 0.0° |
| C2 | N1 | C6 | H6 | 176.6° | 180.0° |
| N1 | C2 | S7 | C8 | 9.5° | 180.0° |
| C6 | N1 | C2 | S7 | 178.3° | 179.9° |
| C6 | N1 | C2 | N3 | 1.5° | 0.0° |
| N1 | C6 | C5 | C4 | 6.1° | 0.0° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C6 | C5 | H5 | 173.9° | 180.0° |
| S7 | C2 | N3 | C4 | 179.2° | 179.9° |
| C2 | S7 | C8 | C9 | 76.6° | 180.0° |
| C2 | S7 | C8 | H8 | 163.4° | 60.0° |
| C2 | S7 | C8 | H8A | 43.3° | 60.0° |
| C2 | N3 | C4 | C5 | 4.8° | 0.0° |
| C2 | N3 | C4 | H4 | 175.2° | 180.0° |
| N3 | C2 | S7 | C8 | 173.3° | 0.1° |
| N3 | C4 | C5 | H4 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 6.8° | 0.0° |
| N3 | C4 | C5 | H5 | 173.2° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 173.9° | 180.0° |
| H4 | C4 | C5 | C6 | 173.2° | 180.0° |
| H4 | C4 | C5 | H5 | 6.8° | 0.0° |
| H5 | C5 | C6 | H6 | 6.0° | 0.0° |
| S7 | C8 | C9 | H8 | 120.0° | 120.0° |
| S7 | C8 | C9 | H8A | 120.0° | 120.0° |
| S7 | C8 | H8 | H8A | 118.7° | 120.0° |
| S7 | C8 | C9 | O10 | 4.5° | 0.1° |
| S7 | C8 | C9 | C11 | 174.7° | 180.0° |
| C9 | C8 | H8 | H8A | 118.7° | 120.1° |
| C8 | C9 | O10 | C11 | 179.2° | 179.9° |
| C8 | C9 | C11 | C16 | 178.0° | 180.0° |
| C8 | C9 | C11 | C12 | 0.6° | 0.3° |
| H8 | C8 | C9 | O10 | 124.5° | 119.9° |
| H8 | C8 | C9 | C11 | 54.8° | 60.0° |
| H8A | C8 | C9 | O10 | 115.5° | 120.0° |
| H8A | C8 | C9 | C11 | 65.2° | 60.0° |
| O10 | C9 | C11 | C16 | 1.3° | 0.0° |
| O10 | C9 | C11 | C12 | 179.9° | 179.7° |
| C9 | C11 | C16 | C12 | 178.6° | 179.7° |
| C9 | C11 | C12 | C13 | 178.5° | 180.0° |
| C9 | C11 | C12 | H12 | 1.5° | 0.1° |
| C9 | C11 | C16 | C15 | 175.1° | 179.7° |
| C9 | C11 | C16 | H16 | 4.9° | 0.0° |
| C16 | C11 | C12 | C13 | 0.1° | 0.3° |
| C16 | C11 | C12 | H12 | 179.9° | 179.8° |
| C11 | C16 | C15 | C14 | 4.4° | 0.6° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C11 | C16 | C15 | H15 | 175.6° | 179.8° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 2.3° | 0.0° |
| C11 | C12 | C13 | H13 | 177.7° | 180.0° |
| C12 | C11 | C16 | C15 | 3.6° | 0.5° |
| C12 | C11 | C16 | H16 | 176.4° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.4° | 0.1° |
| C12 | C13 | C14 | S17 | 179.3° | 180.0° |
| H12 | C12 | C13 | C14 | 177.7° | 179.9° |
| H12 | C12 | C13 | H13 | 2.3° | 0.0° |
| C13 | C14 | C15 | S17 | 179.3° | 179.9° |
| C13 | C14 | C15 | C16 | 1.9° | 0.3° |
| C13 | C14 | C15 | H15 | 178.1° | 180.0° |
| C13 | C14 | S17 | N20 | 43.9° | 90.0° |
| C13 | C14 | S17 | O19 | 164.7° | 23.5° |
| C13 | C14 | S17 | O18 | 71.0° | 156.4° |
| H13 | C13 | C14 | C15 | 178.6° | 179.9° |
| H13 | C13 | C14 | S17 | 0.7° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | H16 | 175.6° | 179.7° |
| C15 | C14 | S17 | N20 | 136.8° | 90.1° |
| C15 | C14 | S17 | O19 | 16.0° | 156.4° |
| C15 | C14 | S17 | O18 | 108.3° | 23.5° |
| S17 | C14 | C15 | C16 | 177.4° | 179.7° |
| S17 | C14 | C15 | H15 | 2.6° | 0.1° |
| C14 | S17 | N20 | O19 | 115.6° | 113.5° |
| C14 | S17 | N20 | O18 | 112.6° | 113.5° |
| C14 | S17 | O19 | O18 | 116.0° | 123.0° |
| C14 | S17 | N20 | HN20 | 180.0° | 150.0° |
| C14 | S17 | N20 | HN2A | 60.0° | 30.0° |
| H15 | C15 | C16 | H16 | 4.4° | 0.0° |
| N20 | S17 | O19 | O18 | 127.2° | 123.0° |
| S17 | N20 | HN20 | HN2A | 120.0° | 180.0° |
| O19 | S17 | N20 | HN20 | 64.4° | 96.5° |
| O19 | S17 | N20 | HN2A | 55.6° | 83.5° |
| O18 | S17 | N20 | HN20 | 67.4° | 36.5° |
| O18 | S17 | N20 | HN2A | 172.6° | 143.5° |
