3RE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| N11 | C2 | sing | 1.38Å | 1.39Å | |
| C2 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.33Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.37Å | Aromatic |
| C4 | N7 | sing | 1.37Å | 1.39Å | |
| C6 | C5 | sing | 1.40Å | 1.37Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.44Å | |
| C12 | C6 | sing | 1.51Å | 1.47Å | |
| N7 | C8 | sing | 1.35Å | 1.39Å | |
| N7 | C14 | sing | 1.46Å | 1.44Å | |
| C9 | C8 | sing | 1.46Å | 1.48Å | |
| C8 | O13 | doub | 1.22Å | 1.22Å | |
| C10 | C9 | doub | 1.37Å | 1.33Å | |
| C9 | C21 | sing | 1.48Å | 1.44Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| N11 | HN1A | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C19 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | O20 | sing | 1.43Å | 1.42Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| O20 | C26 | sing | 1.43Å | 1.42Å | |
| C22 | C21 | sing | 1.41Å | 1.42Å | Aromatic |
| C21 | N25 | doub | 1.32Å | 1.35Å | Aromatic |
| C22 | C23 | doub | 1.35Å | 1.38Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | N24 | sing | 1.35Å | 1.36Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N25 | N24 | sing | 1.40Å | 1.35Å | Aromatic |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| N24 | HN24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 114.9° | 121.1° |
| N1 | C6 | C5 | 124.0° | 118.6° |
| N1 | C6 | C12 | 116.6° | 120.7° |
| N1 | C2 | N11 | 115.6° | 118.7° |
| N1 | C2 | N3 | 126.2° | 122.4° |
| N11 | C2 | N3 | 118.2° | 118.8° |
| C2 | N11 | HN11 | 109.5° | 120.0° |
| C2 | N11 | HN1A | 109.5° | 119.9° |
| C2 | N3 | C4 | 115.9° | 120.5° |
| N3 | C4 | C5 | 122.9° | 118.7° |
| N3 | C4 | N7 | 120.9° | 120.9° |
| C5 | C4 | N7 | 116.2° | 120.4° |
| C4 | C5 | C6 | 116.0° | 118.6° |
| C4 | C5 | C10 | 122.2° | 120.2° |
| C4 | N7 | C8 | 123.6° | 120.6° |
| C4 | N7 | C14 | 116.0° | 119.7° |
| C6 | C5 | C10 | 121.8° | 121.2° |
| C5 | C6 | C12 | 119.4° | 120.7° |
| C5 | C10 | C9 | 122.7° | 119.0° |
| C5 | C10 | H10 | 118.7° | 120.5° |
| C6 | C12 | H12 | 109.5° | 109.5° |
| C6 | C12 | H12A | 109.5° | 109.4° |
| C6 | C12 | H12B | 109.5° | 109.5° |
| C8 | N7 | C14 | 120.4° | 119.7° |
| N7 | C8 | C9 | 119.4° | 120.4° |
| N7 | C8 | O13 | 121.9° | 119.8° |
| N7 | C14 | C19 | 109.0° | 109.5° |
| N7 | C14 | C15 | 112.2° | 109.5° |
| N7 | C14 | H14 | 108.1° | 109.5° |
| C9 | C8 | O13 | 118.7° | 119.8° |
| C8 | C9 | C10 | 115.9° | 119.4° |
| C8 | C9 | C21 | 121.0° | 120.3° |
| C10 | C9 | C21 | 123.0° | 120.3° |
| C9 | C10 | H10 | 118.6° | 120.5° |
| C9 | C21 | C22 | 124.8° | 126.0° |
| C9 | C21 | N25 | 126.8° | 126.1° |
| HN11 | N11 | HN1A | 109.5° | 120.0° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| C19 | C14 | C15 | 110.0° | 109.5° |
| C19 | C14 | H14 | 110.4° | 109.5° |
| C14 | C19 | C18 | 109.8° | 109.5° |
| C14 | C19 | H19 | 109.4° | 109.5° |
| C14 | C19 | H19A | 109.4° | 109.4° |
| C15 | C14 | H14 | 107.1° | 109.5° |
| C14 | C15 | C16 | 111.7° | 109.5° |
| C14 | C15 | H15 | 108.7° | 109.5° |
| C14 | C15 | H15A | 108.7° | 109.5° |
| C16 | C15 | H15 | 108.7° | 109.5° |
| C16 | C15 | H15A | 108.7° | 109.5° |
| C15 | C16 | C17 | 112.1° | 109.5° |
| C15 | C16 | H16 | 108.6° | 109.4° |
| C15 | C16 | H16A | 108.6° | 109.5° |
| H15 | C15 | H15A | 110.2° | 109.5° |
| C17 | C16 | H16 | 108.6° | 109.5° |
| C17 | C16 | H16A | 108.6° | 109.4° |
| C16 | C17 | C18 | 108.4° | 109.5° |
| C16 | C17 | O20 | 108.1° | 109.5° |
| C16 | C17 | H17 | 110.8° | 109.4° |
| H16 | C16 | H16A | 110.3° | 109.4° |
| C18 | C17 | O20 | 108.7° | 109.5° |
| C18 | C17 | H17 | 110.3° | 109.4° |
| C17 | C18 | C19 | 107.8° | 109.5° |
| C17 | C18 | H18 | 110.0° | 109.5° |
| C17 | C18 | H18A | 110.0° | 109.4° |
| O20 | C17 | H17 | 110.5° | 109.5° |
| C17 | O20 | C26 | 106.2° | 114.1° |
| C19 | C18 | H18 | 110.0° | 109.5° |
| C19 | C18 | H18A | 110.0° | 109.5° |
| C18 | C19 | H19 | 109.4° | 109.5° |
| C18 | C19 | H19A | 109.4° | 109.5° |
| H18 | C18 | H18A | 108.9° | 109.5° |
| H19 | C19 | H19A | 109.6° | 109.5° |
| O20 | C26 | H26 | 109.5° | 109.5° |
| O20 | C26 | H26A | 109.5° | 109.5° |
| O20 | C26 | H26B | 109.5° | 109.6° |
| C22 | C21 | N25 | 108.3° | 107.9° |
| C21 | C22 | C23 | 107.4° | 107.8° |
| C21 | C22 | H22 | 126.3° | 126.0° |
| C21 | N25 | N24 | 106.4° | 108.1° |
| C23 | C22 | H22 | 126.3° | 126.1° |
| C22 | C23 | N24 | 105.1° | 108.0° |
| C22 | C23 | H23 | 127.4° | 126.0° |
| N24 | C23 | H23 | 127.5° | 126.0° |
| C23 | N24 | N25 | 112.8° | 108.2° |
| C23 | N24 | HN24 | 123.6° | 125.9° |
| N25 | N24 | HN24 | 123.6° | 125.9° |
| H26 | C26 | H26A | 109.5° | 109.4° |
| H26 | C26 | H26B | 109.4° | 109.4° |
| H26A | C26 | H26B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | N11 | 179.8° | 180.0° |
| C6 | N1 | C2 | N3 | 0.3° | 0.1° |
| N1 | C6 | C5 | C4 | 0.8° | 0.0° |
| N1 | C6 | C5 | C12 | 179.3° | 179.9° |
| N1 | C6 | C5 | C10 | 179.3° | 179.9° |
| N1 | C6 | C12 | H12 | 0.0° | 90.0° |
| N1 | C6 | C12 | H12A | 120.0° | 150.0° |
| N1 | C6 | C12 | H12B | 120.0° | 30.0° |
| N1 | C2 | N11 | N3 | 179.5° | 179.9° |
| N1 | C2 | N3 | C4 | 0.2° | 0.1° |
| C2 | N1 | C6 | C5 | 0.8° | 0.0° |
| C2 | N1 | C6 | C12 | 180.0° | 180.0° |
| N1 | C2 | N11 | HN11 | 0.0° | 0.1° |
| N1 | C2 | N11 | HN1A | 120.0° | 180.0° |
| N11 | C2 | N3 | C4 | 179.3° | 180.0° |
| C2 | N11 | HN11 | HN1A | 120.0° | 179.9° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| C2 | N3 | C4 | N7 | 179.7° | 179.9° |
| N3 | C2 | N11 | HN11 | 179.5° | 180.0° |
| N3 | C2 | N11 | HN1A | 59.5° | 0.0° |
| N3 | C4 | C5 | N7 | 179.6° | 180.0° |
| N3 | C4 | C5 | C6 | 0.3° | 0.0° |
| N3 | C4 | C5 | C10 | 178.8° | 180.0° |
| N3 | C4 | N7 | C8 | 179.3° | 180.0° |
| N3 | C4 | N7 | C14 | 1.3° | 0.0° |
| C4 | C5 | C6 | C10 | 178.5° | 180.0° |
| C4 | C5 | C6 | C12 | 179.9° | 180.0° |
| C5 | C4 | N7 | C8 | 0.3° | 0.0° |
| C5 | C4 | N7 | C14 | 179.0° | 180.0° |
| C4 | C5 | C10 | C9 | 0.8° | 0.2° |
| C4 | C5 | C10 | H10 | 179.2° | 180.0° |
| N7 | C4 | C5 | C6 | 179.3° | 180.0° |
| N7 | C4 | C5 | C10 | 0.8° | 0.1° |
| C4 | N7 | C8 | C14 | 179.3° | 180.0° |
| C4 | N7 | C8 | C9 | 0.2° | 0.0° |
| C4 | N7 | C8 | O13 | 179.9° | 180.0° |
| C4 | N7 | C14 | C19 | 122.0° | 120.0° |
| C4 | N7 | C14 | C15 | 115.9° | 120.0° |
| C4 | N7 | C14 | H14 | 1.9° | 0.0° |
| C6 | C5 | C10 | C9 | 179.2° | 179.9° |
| C6 | C5 | C10 | H10 | 0.8° | 0.0° |
| C5 | C6 | C12 | H12 | 179.3° | 90.1° |
| C5 | C6 | C12 | H12A | 60.7° | 30.0° |
| C5 | C6 | C12 | H12B | 59.3° | 150.0° |
| C10 | C5 | C6 | C12 | 1.4° | 0.0° |
| C5 | C10 | C9 | C8 | 0.2° | 0.2° |
| C5 | C10 | C9 | H10 | 180.0° | 179.8° |
| C5 | C10 | C9 | C21 | 176.5° | 179.9° |
| C6 | C12 | H12 | H12A | 120.0° | 120.0° |
| C6 | C12 | H12 | H12B | 120.0° | 120.0° |
| C6 | C12 | H12A | H12B | 120.0° | 120.0° |
| N7 | C8 | C9 | O13 | 179.9° | 179.9° |
| N7 | C8 | C9 | C10 | 0.3° | 0.1° |
| N7 | C8 | C9 | C21 | 176.1° | 180.0° |
| C8 | N7 | C14 | C19 | 57.4° | 60.0° |
| C8 | N7 | C14 | C15 | 64.7° | 60.0° |
| C8 | N7 | C14 | H14 | 177.4° | 180.0° |
| C14 | N7 | C8 | C9 | 179.5° | 180.0° |
| C14 | N7 | C8 | O13 | 0.6° | 0.0° |
| N7 | C14 | C19 | C15 | 123.4° | 120.0° |
| N7 | C14 | C19 | H14 | 118.6° | 120.0° |
| N7 | C14 | C15 | H14 | 118.5° | 120.0° |
| N7 | C14 | C15 | C16 | 174.2° | 180.0° |
| N7 | C14 | C15 | H15 | 54.2° | 60.0° |
| N7 | C14 | C15 | H15A | 65.8° | 60.0° |
| N7 | C14 | C19 | C18 | 177.7° | 180.0° |
| N7 | C14 | C19 | H19 | 57.7° | 60.0° |
| N7 | C14 | C19 | H19A | 62.2° | 60.0° |
| C8 | C9 | C10 | C21 | 176.3° | 179.9° |
| C8 | C9 | C10 | H10 | 179.8° | 180.0° |
| C8 | C9 | C21 | C22 | 178.0° | 179.7° |
| C8 | C9 | C21 | N25 | 5.3° | 0.1° |
| O13 | C8 | C9 | C10 | 179.8° | 179.9° |
| O13 | C8 | C9 | C21 | 3.8° | 0.1° |
| C10 | C9 | C21 | C22 | 5.8° | 0.4° |
| C10 | C9 | C21 | N25 | 170.8° | 179.9° |
| C21 | C9 | C10 | H10 | 3.5° | 0.1° |
| C9 | C21 | C22 | N25 | 177.2° | 179.7° |
| C9 | C21 | C22 | C23 | 177.6° | 179.9° |
| C9 | C21 | C22 | H22 | 2.3° | 0.1° |
| C9 | C21 | N25 | N24 | 177.9° | 180.0° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
| C19 | C14 | C15 | H14 | 120.0° | 120.0° |
| C19 | C14 | C15 | C16 | 52.7° | 60.0° |
| C19 | C14 | C15 | H15 | 67.3° | 60.0° |
| C19 | C14 | C15 | H15A | 172.7° | 180.0° |
| C14 | C19 | C18 | C17 | 64.4° | 59.9° |
| C14 | C19 | C18 | H19 | 120.0° | 120.0° |
| C14 | C19 | C18 | H19A | 120.0° | 120.0° |
| C14 | C19 | C18 | H18 | 175.6° | 180.0° |
| C14 | C19 | C18 | H18A | 55.6° | 60.0° |
| C14 | C19 | H19 | H19A | 119.8° | 120.0° |
| C14 | C15 | C16 | H15 | 120.0° | 120.0° |
| C14 | C15 | C16 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15A | 119.1° | 120.0° |
| C14 | C15 | C16 | C17 | 53.4° | 60.0° |
| C14 | C15 | C16 | H16 | 173.4° | 180.0° |
| C14 | C15 | C16 | H16A | 66.6° | 60.0° |
| C15 | C14 | C19 | C18 | 58.9° | 60.0° |
| C15 | C14 | C19 | H19 | 178.9° | 180.0° |
| C15 | C14 | C19 | H19A | 61.1° | 60.0° |
| H14 | C14 | C15 | C16 | 67.3° | 60.0° |
| H14 | C14 | C15 | H15 | 172.7° | 180.0° |
| H14 | C14 | C15 | H15A | 52.7° | 60.0° |
| H14 | C14 | C19 | C18 | 59.1° | 60.0° |
| H14 | C14 | C19 | H19 | 60.9° | 60.0° |
| H14 | C14 | C19 | H19A | 179.1° | 180.0° |
| C16 | C15 | H15 | H15A | 119.1° | 120.0° |
| C15 | C16 | C17 | H16 | 120.0° | 120.0° |
| C15 | C16 | C17 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16A | 118.9° | 120.0° |
| C15 | C16 | C17 | C18 | 58.2° | 60.0° |
| C15 | C16 | C17 | O20 | 175.9° | 180.0° |
| C15 | C16 | C17 | H17 | 62.9° | 60.0° |
| H15 | C15 | C16 | C17 | 66.6° | 60.0° |
| H15 | C15 | C16 | H16 | 53.4° | 60.0° |
| H15 | C15 | C16 | H16A | 173.4° | 180.0° |
| H15A | C15 | C16 | C17 | 173.4° | 180.0° |
| H15A | C15 | C16 | H16 | 66.6° | 60.0° |
| H15A | C15 | C16 | H16A | 53.4° | 60.0° |
| C17 | C16 | H16 | H16A | 119.0° | 120.0° |
| C16 | C17 | C18 | O20 | 117.3° | 120.1° |
| C16 | C17 | C18 | H17 | 121.4° | 119.9° |
| C16 | C17 | O20 | H17 | 121.4° | 120.0° |
| C16 | C17 | C18 | C19 | 63.0° | 59.9° |
| C16 | C17 | C18 | H18 | 177.0° | 180.0° |
| C16 | C17 | C18 | H18A | 57.0° | 60.0° |
| C16 | C17 | O20 | C26 | 114.1° | 150.0° |
| H16 | C16 | C17 | C18 | 178.2° | 180.0° |
| H16 | C16 | C17 | O20 | 64.1° | 60.0° |
| H16 | C16 | C17 | H17 | 57.1° | 60.0° |
| H16A | C16 | C17 | C18 | 61.8° | 60.1° |
| H16A | C16 | C17 | O20 | 55.9° | 60.0° |
| H16A | C16 | C17 | H17 | 177.1° | 180.0° |
| C18 | C17 | O20 | H17 | 121.1° | 120.0° |
| C17 | C18 | C19 | H18 | 120.0° | 120.0° |
| C17 | C18 | C19 | H18A | 120.0° | 119.9° |
| C17 | C18 | H18 | H18A | 120.7° | 119.9° |
| C17 | C18 | C19 | H19 | 175.6° | 180.0° |
| C17 | C18 | C19 | H19A | 55.6° | 60.0° |
| C18 | C17 | O20 | C26 | 128.4° | 89.9° |
| O20 | C17 | C18 | C19 | 179.7° | 180.0° |
| O20 | C17 | C18 | H18 | 59.6° | 59.9° |
| O20 | C17 | C18 | H18A | 60.3° | 60.0° |
| C17 | O20 | C26 | H26 | 180.0° | 60.0° |
| C17 | O20 | C26 | H26A | 60.0° | 60.0° |
| C17 | O20 | C26 | H26B | 60.0° | 180.0° |
| H17 | C17 | C18 | C19 | 58.4° | 60.0° |
| H17 | C17 | C18 | H18 | 61.6° | 60.1° |
| H17 | C17 | C18 | H18A | 178.4° | 180.0° |
| H17 | C17 | O20 | C26 | 7.2° | 30.0° |
| C19 | C18 | H18 | H18A | 120.7° | 120.1° |
| C18 | C19 | H19 | H19A | 119.9° | 120.0° |
| H18 | C18 | C19 | H19 | 55.6° | 60.0° |
| H18 | C18 | C19 | H19A | 64.4° | 60.0° |
| H18A | C18 | C19 | H19 | 64.3° | 60.1° |
| H18A | C18 | C19 | H19A | 175.6° | 179.9° |
| O20 | C26 | H26 | H26A | 120.0° | 120.0° |
| O20 | C26 | H26 | H26B | 120.0° | 120.1° |
| O20 | C26 | H26A | H26B | 120.0° | 120.1° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | N24 | 0.0° | 0.0° |
| C21 | C22 | C23 | H23 | 180.0° | 180.0° |
| C22 | C21 | N25 | N24 | 0.8° | 0.3° |
| N25 | C21 | C22 | C23 | 0.5° | 0.2° |
| N25 | C21 | C22 | H22 | 179.5° | 179.8° |
| C21 | N25 | N24 | C23 | 0.8° | 0.3° |
| C21 | N25 | N24 | HN24 | 179.2° | 179.8° |
| C22 | C23 | N24 | H23 | 180.0° | 180.0° |
| C22 | C23 | N24 | N25 | 0.5° | 0.2° |
| C22 | C23 | N24 | HN24 | 179.5° | 179.9° |
| H22 | C22 | C23 | N24 | 180.0° | 180.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.0° |
| C23 | N24 | N25 | HN24 | 180.0° | 179.9° |
| H23 | C23 | N24 | N25 | 179.5° | 179.8° |
| H23 | C23 | N24 | HN24 | 0.5° | 0.1° |
| H26 | C26 | H26A | H26B | 120.0° | 119.9° |
