E65
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.38Å | Aromatic |
| S7 | C2 | sing | 1.76Å | 1.83Å | |
| C2 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.29Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C11 | sing | 1.51Å | 1.46Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | C6 | sing | 1.51Å | 1.51Å | |
| S7 | C8 | sing | 1.81Å | 1.81Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| O10 | C9 | doub | 1.21Å | 1.21Å | |
| C9 | C13 | sing | 1.47Å | 1.51Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C13 | C14 | doub | 1.40Å | 1.37Å | Aromatic |
| C13 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | S19 | sing | 1.76Å | 1.80Å | |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N22 | S19 | sing | 1.66Å | 1.69Å | |
| O20 | S19 | doub | 1.42Å | 1.49Å | |
| S19 | O21 | doub | 1.42Å | 1.46Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| N22 | HN2A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.1° | 120.7° |
| N1 | C2 | S7 | 129.8° | 119.2° |
| N1 | C2 | N3 | 113.8° | 121.6° |
| N1 | C6 | C5 | 121.6° | 119.2° |
| N1 | C6 | C12 | 121.9° | 120.4° |
| S7 | C2 | N3 | 116.4° | 119.2° |
| C2 | S7 | C8 | 103.0° | 100.0° |
| C2 | N3 | C4 | 128.7° | 120.7° |
| N3 | C4 | C5 | 119.4° | 119.2° |
| N3 | C4 | C11 | 113.3° | 120.4° |
| C5 | C4 | C11 | 127.3° | 120.4° |
| C4 | C5 | C6 | 114.4° | 118.5° |
| C4 | C5 | H5 | 122.8° | 120.7° |
| C4 | C11 | H11 | 109.5° | 109.5° |
| C4 | C11 | H11A | 109.4° | 109.4° |
| C4 | C11 | H11B | 109.4° | 109.4° |
| C6 | C5 | H5 | 122.8° | 120.7° |
| C5 | C6 | C12 | 116.5° | 120.4° |
| C6 | C12 | H12 | 109.5° | 109.5° |
| C6 | C12 | H12A | 109.4° | 109.5° |
| C6 | C12 | H12B | 109.5° | 109.5° |
| S7 | C8 | C9 | 105.6° | 109.5° |
| S7 | C8 | H8 | 110.8° | 109.5° |
| S7 | C8 | H8A | 110.8° | 109.4° |
| C9 | C8 | H8 | 110.8° | 109.5° |
| C9 | C8 | H8A | 110.8° | 109.5° |
| C8 | C9 | O10 | 118.2° | 120.0° |
| C8 | C9 | C13 | 123.5° | 120.0° |
| H8 | C8 | H8A | 108.2° | 109.5° |
| O10 | C9 | C13 | 117.9° | 120.0° |
| C9 | C13 | C14 | 114.7° | 120.2° |
| C9 | C13 | C18 | 122.8° | 120.2° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H11 | C11 | H11B | 109.4° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.4° |
| H12 | C12 | H12A | 109.4° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.4° |
| C14 | C13 | C18 | 122.4° | 119.7° |
| C13 | C14 | C15 | 119.5° | 119.8° |
| C13 | C14 | H14 | 120.3° | 120.1° |
| C13 | C18 | C17 | 117.0° | 119.8° |
| C13 | C18 | H18 | 121.5° | 120.1° |
| C15 | C14 | H14 | 120.3° | 120.1° |
| C14 | C15 | C16 | 119.0° | 120.2° |
| C14 | C15 | H15 | 120.5° | 119.9° |
| C16 | C15 | H15 | 120.5° | 119.9° |
| C15 | C16 | C17 | 121.4° | 120.3° |
| C15 | C16 | S19 | 117.2° | 119.8° |
| C17 | C16 | S19 | 121.4° | 119.9° |
| C16 | C17 | C18 | 120.4° | 120.2° |
| C16 | C17 | H17 | 119.8° | 119.9° |
| C16 | S19 | N22 | 102.6° | 107.2° |
| C16 | S19 | O20 | 105.8° | 106.4° |
| C16 | S19 | O21 | 106.4° | 106.4° |
| C18 | C17 | H17 | 119.8° | 119.9° |
| C17 | C18 | H18 | 121.5° | 120.0° |
| N22 | S19 | O20 | 110.5° | 106.4° |
| N22 | S19 | O21 | 107.8° | 106.4° |
| S19 | N22 | HN22 | 109.5° | 120.0° |
| S19 | N22 | HN2A | 109.4° | 120.0° |
| O20 | S19 | O21 | 121.9° | 123.2° |
| HN22 | N22 | HN2A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | S7 | N3 | 179.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | N1 | C6 | C5 | 0.4° | 0.1° |
| C2 | N1 | C6 | C12 | 179.3° | 180.0° |
| N1 | C2 | S7 | C8 | 178.8° | 180.0° |
| C6 | N1 | C2 | S7 | 179.5° | 179.9° |
| C6 | N1 | C2 | N3 | 0.5° | 0.0° |
| N1 | C6 | C5 | C4 | 0.3° | 0.1° |
| N1 | C6 | C5 | C12 | 179.8° | 179.9° |
| N1 | C6 | C5 | H5 | 179.7° | 180.0° |
| N1 | C6 | C12 | H12 | 0.0° | 90.0° |
| N1 | C6 | C12 | H12A | 120.0° | 149.9° |
| N1 | C6 | C12 | H12B | 120.0° | 30.0° |
| S7 | C2 | N3 | C4 | 179.0° | 180.0° |
| C2 | S7 | C8 | C9 | 89.1° | 180.0° |
| C2 | S7 | C8 | H8 | 150.9° | 60.0° |
| C2 | S7 | C8 | H8A | 30.9° | 60.0° |
| C2 | N3 | C4 | C5 | 0.8° | 0.1° |
| C2 | N3 | C4 | C11 | 179.2° | 180.0° |
| N3 | C2 | S7 | C8 | 2.3° | 0.0° |
| N3 | C4 | C5 | C11 | 180.0° | 179.9° |
| N3 | C4 | C5 | C6 | 0.8° | 0.1° |
| N3 | C4 | C5 | H5 | 179.2° | 180.0° |
| N3 | C4 | C11 | H11 | 0.0° | 89.9° |
| N3 | C4 | C11 | H11A | 120.0° | 150.0° |
| N3 | C4 | C11 | H11B | 120.0° | 30.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C12 | 180.0° | 180.0° |
| C5 | C4 | C11 | H11 | 180.0° | 90.0° |
| C5 | C4 | C11 | H11A | 59.9° | 30.1° |
| C5 | C4 | C11 | H11B | 60.1° | 150.0° |
| C11 | C4 | C5 | C6 | 179.1° | 180.0° |
| C11 | C4 | C5 | H5 | 0.9° | 0.1° |
| C4 | C11 | H11 | H11A | 120.0° | 120.0° |
| C4 | C11 | H11 | H11B | 120.0° | 120.0° |
| C4 | C11 | H11A | H11B | 120.0° | 119.9° |
| C5 | C6 | C12 | H12 | 179.7° | 90.0° |
| C5 | C6 | C12 | H12A | 59.8° | 30.0° |
| C5 | C6 | C12 | H12B | 60.3° | 150.0° |
| H5 | C5 | C6 | C12 | 0.0° | 0.0° |
| C6 | C12 | H12 | H12A | 120.0° | 120.0° |
| C6 | C12 | H12 | H12B | 120.0° | 120.0° |
| C6 | C12 | H12A | H12B | 120.0° | 120.0° |
| S7 | C8 | C9 | H8 | 120.0° | 120.0° |
| S7 | C8 | C9 | H8A | 120.0° | 119.9° |
| S7 | C8 | H8 | H8A | 121.6° | 119.9° |
| S7 | C8 | C9 | O10 | 14.2° | 0.0° |
| S7 | C8 | C9 | C13 | 159.0° | 180.0° |
| C9 | C8 | H8 | H8A | 121.6° | 120.0° |
| C8 | C9 | O10 | C13 | 173.6° | 180.0° |
| C8 | C9 | C13 | C14 | 4.4° | 180.0° |
| C8 | C9 | C13 | C18 | 179.2° | 0.3° |
| H8 | C8 | C9 | O10 | 134.2° | 120.0° |
| H8 | C8 | C9 | C13 | 39.0° | 60.0° |
| H8A | C8 | C9 | O10 | 105.8° | 119.9° |
| H8A | C8 | C9 | C13 | 81.0° | 60.1° |
| O10 | C9 | C13 | C14 | 168.9° | 0.0° |
| O10 | C9 | C13 | C18 | 7.5° | 179.7° |
| C9 | C13 | C14 | C18 | 176.4° | 179.7° |
| C9 | C13 | C14 | C15 | 178.7° | 180.0° |
| C9 | C13 | C14 | H14 | 1.4° | 0.0° |
| C9 | C13 | C18 | C17 | 178.5° | 179.7° |
| C9 | C13 | C18 | H18 | 1.6° | 0.1° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 5.7° | 0.0° |
| C13 | C14 | C15 | H15 | 174.3° | 180.0° |
| C14 | C13 | C18 | C17 | 2.4° | 0.5° |
| C14 | C13 | C18 | H18 | 177.7° | 179.8° |
| C18 | C13 | C14 | C15 | 4.9° | 0.2° |
| C18 | C13 | C14 | H14 | 175.0° | 179.8° |
| C13 | C18 | C17 | C16 | 0.6° | 0.5° |
| C13 | C18 | C17 | H18 | 180.0° | 179.7° |
| C13 | C18 | C17 | H17 | 179.3° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 4.1° | 0.1° |
| C14 | C15 | C16 | S19 | 175.2° | 180.0° |
| H14 | C14 | C15 | C16 | 174.3° | 180.0° |
| H14 | C14 | C15 | H15 | 5.7° | 0.0° |
| C15 | C16 | C17 | S19 | 179.3° | 180.0° |
| C15 | C16 | C17 | C18 | 1.6° | 0.2° |
| C15 | C16 | C17 | H17 | 178.3° | 180.0° |
| C15 | C16 | S19 | N22 | 42.8° | 90.0° |
| C15 | C16 | S19 | O20 | 158.6° | 156.5° |
| C15 | C16 | S19 | O21 | 70.3° | 23.6° |
| H15 | C15 | C16 | C17 | 175.9° | 180.0° |
| H15 | C15 | C16 | S19 | 4.7° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C16 | C17 | C18 | H18 | 179.4° | 179.8° |
| C17 | C16 | S19 | N22 | 136.6° | 90.0° |
| C17 | C16 | S19 | O20 | 20.7° | 23.6° |
| C17 | C16 | S19 | O21 | 110.3° | 156.5° |
| S19 | C16 | C17 | C18 | 177.7° | 179.7° |
| S19 | C16 | C17 | H17 | 2.3° | 0.0° |
| C16 | S19 | N22 | O20 | 112.4° | 113.5° |
| C16 | S19 | N22 | O21 | 112.1° | 113.6° |
| C16 | S19 | O20 | O21 | 121.5° | 122.9° |
| C16 | S19 | N22 | HN22 | 180.0° | 150.0° |
| C16 | S19 | N22 | HN2A | 60.0° | 30.0° |
| H17 | C17 | C18 | H18 | 0.6° | 0.0° |
| N22 | S19 | O20 | O21 | 128.1° | 122.9° |
| S19 | N22 | HN22 | HN2A | 120.0° | 180.0° |
| O20 | S19 | N22 | HN22 | 67.6° | 36.4° |
| O20 | S19 | N22 | HN2A | 52.4° | 143.6° |
| O21 | S19 | N22 | HN22 | 67.9° | 96.5° |
| O21 | S19 | N22 | HN2A | 172.1° | 83.5° |
