3RW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | N1 | sing | 1.39Å | 1.37Å | |
| C20 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C9 | O1 | doub | 1.22Å | 1.23Å | |
| N2 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | C2 | sing | 1.40Å | 1.49Å | Aromatic |
| C2 | N5 | sing | 1.38Å | 1.34Å | |
| N4 | C3 | sing | 1.36Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | C6 | sing | 1.33Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.49Å | Aromatic |
| C4 | C9 | sing | 1.47Å | 1.52Å | |
| C7 | N4 | sing | 1.46Å | 1.49Å | |
| N4 | C6 | sing | 1.37Å | 1.36Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.50Å | Aromatic |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| N5 | HN5A | sing | 0.97Å | 1.00Å | |
| C11 | N6 | doub | 1.32Å | 1.35Å | Aromatic |
| N6 | C12 | sing | 1.32Å | 1.36Å | Aromatic |
| C14 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | N7 | doub | 1.33Å | 1.36Å | Aromatic |
| N7 | C13 | sing | 1.32Å | 1.36Å | Aromatic |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C21 | N8 | doub | 1.32Å | 1.35Å | Aromatic |
| N8 | C17 | sing | 1.32Å | 1.35Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.52Å | |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C16 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C18 | sing | 1.51Å | 1.53Å | |
| C19 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C20 | sing | 1.53Å | 1.55Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C21 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C1 | N2 | 122.6° | 122.7° |
| N3 | C1 | H1 | 118.7° | 118.7° |
| C1 | N3 | C6 | 121.0° | 120.8° |
| N2 | C1 | H1 | 118.7° | 118.6° |
| C1 | N2 | C2 | 123.9° | 120.9° |
| C13 | N1 | C20 | 124.4° | 120.0° |
| C13 | N1 | HN1 | 104.8° | 120.0° |
| N1 | C13 | N7 | 117.9° | 120.0° |
| N1 | C13 | C12 | 123.2° | 120.0° |
| C20 | N1 | HN1 | 104.8° | 120.0° |
| N1 | C20 | C18 | 114.2° | 109.5° |
| N1 | C20 | H20 | 107.9° | 109.4° |
| N1 | C20 | H20A | 107.9° | 109.5° |
| O1 | C9 | C4 | 120.6° | 120.0° |
| O1 | C9 | C10 | 120.9° | 120.0° |
| N2 | C2 | C5 | 117.6° | 118.3° |
| N2 | C2 | N5 | 119.4° | 120.8° |
| C5 | C2 | N5 | 122.9° | 120.8° |
| C2 | C5 | C4 | 141.0° | 135.1° |
| C2 | C5 | C6 | 116.0° | 118.8° |
| C2 | N5 | HN5 | 109.5° | 120.0° |
| C2 | N5 | HN5A | 109.5° | 120.0° |
| N4 | C3 | C4 | 110.6° | 109.6° |
| N4 | C3 | H3 | 124.7° | 125.2° |
| C3 | N4 | C7 | 125.5° | 124.7° |
| C3 | N4 | C6 | 111.3° | 110.6° |
| C4 | C3 | H3 | 124.7° | 125.2° |
| C3 | C4 | C5 | 107.2° | 106.3° |
| C3 | C4 | C9 | 131.7° | 126.9° |
| N3 | C6 | N4 | 133.3° | 134.1° |
| N3 | C6 | C5 | 118.8° | 118.5° |
| C5 | C4 | C9 | 121.1° | 126.9° |
| C4 | C5 | C6 | 103.0° | 106.1° |
| C4 | C9 | C10 | 118.5° | 120.0° |
| C7 | N4 | C6 | 123.2° | 124.7° |
| N4 | C7 | C14 | 109.5° | 109.5° |
| N4 | C7 | C8 | 110.9° | 109.5° |
| N4 | C7 | H7 | 109.0° | 109.5° |
| N4 | C6 | C5 | 107.9° | 107.5° |
| HN5 | N5 | HN5A | 109.5° | 120.1° |
| C11 | N6 | C12 | 120.3° | 120.2° |
| N6 | C11 | C10 | 120.8° | 120.0° |
| N6 | C11 | H11 | 119.6° | 120.0° |
| N6 | C12 | C13 | 119.8° | 120.1° |
| N6 | C12 | H12 | 120.1° | 120.0° |
| C14 | C7 | C8 | 110.8° | 109.4° |
| C14 | C7 | H7 | 109.0° | 109.5° |
| C7 | C14 | H14 | 109.5° | 109.4° |
| C7 | C14 | H14A | 109.5° | 109.5° |
| C7 | C14 | H14B | 109.5° | 109.5° |
| C8 | C7 | H7 | 107.6° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H8A | 109.5° | 109.5° |
| C7 | C8 | H8B | 109.4° | 109.5° |
| C10 | N7 | C13 | 121.7° | 119.8° |
| N7 | C10 | C9 | 118.8° | 120.1° |
| N7 | C10 | C11 | 118.4° | 119.9° |
| N7 | C13 | C12 | 118.9° | 119.9° |
| H8 | C8 | H8A | 109.5° | 109.4° |
| H8 | C8 | H8B | 109.5° | 109.4° |
| H8A | C8 | H8B | 109.5° | 109.5° |
| C21 | N8 | C17 | 120.0° | 121.7° |
| N8 | C21 | C19 | 121.9° | 120.8° |
| N8 | C21 | H21 | 119.0° | 119.7° |
| N8 | C17 | C15 | 120.6° | 120.7° |
| N8 | C17 | H17 | 119.7° | 119.7° |
| C9 | C10 | C11 | 122.7° | 120.0° |
| C10 | C11 | H11 | 119.6° | 120.0° |
| C13 | C12 | H12 | 120.1° | 119.9° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.4° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| C16 | C15 | C17 | 119.8° | 119.2° |
| C16 | C15 | C18 | 119.4° | 120.4° |
| C15 | C16 | C19 | 118.1° | 118.4° |
| C15 | C16 | H16 | 121.0° | 120.8° |
| C17 | C15 | C18 | 120.7° | 120.4° |
| C15 | C17 | H17 | 119.7° | 119.6° |
| C15 | C18 | C20 | 112.4° | 109.5° |
| C15 | C18 | H18 | 108.5° | 109.5° |
| C15 | C18 | H18A | 108.5° | 109.5° |
| C19 | C16 | H16 | 120.9° | 120.8° |
| C16 | C19 | C21 | 119.5° | 119.1° |
| C16 | C19 | H19 | 120.3° | 120.4° |
| C20 | C18 | H18 | 108.5° | 109.5° |
| C20 | C18 | H18A | 108.5° | 109.5° |
| C18 | C20 | H20 | 107.9° | 109.5° |
| C18 | C20 | H20A | 107.9° | 109.5° |
| H18 | C18 | H18A | 110.5° | 109.5° |
| C21 | C19 | H19 | 120.2° | 120.5° |
| C19 | C21 | H21 | 119.0° | 119.6° |
| H20 | C20 | H20A | 111.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C1 | N2 | H1 | 180.0° | 179.7° |
| N3 | C1 | N2 | C2 | 0.1° | 0.4° |
| C1 | N3 | C6 | N4 | 179.6° | 179.9° |
| C1 | N3 | C6 | C5 | 0.0° | 0.0° |
| C1 | N2 | C2 | C5 | 0.3° | 0.6° |
| C1 | N2 | C2 | N5 | 179.5° | 180.0° |
| N2 | C1 | N3 | C6 | 0.2° | 0.1° |
| H1 | C1 | N2 | C2 | 179.9° | 180.0° |
| H1 | C1 | N3 | C6 | 179.8° | 179.8° |
| C13 | N1 | C20 | HN1 | 120.0° | 179.9° |
| N1 | C13 | C12 | N6 | 179.0° | 180.0° |
| N1 | C13 | N7 | C10 | 179.0° | 180.0° |
| N1 | C13 | N7 | C12 | 179.3° | 179.9° |
| N1 | C13 | C12 | H12 | 1.0° | 0.0° |
| C13 | N1 | C20 | C18 | 94.4° | 180.0° |
| C13 | N1 | C20 | H20 | 145.6° | 60.1° |
| C13 | N1 | C20 | H20A | 25.6° | 59.9° |
| C20 | N1 | C13 | N7 | 156.4° | 180.0° |
| C20 | N1 | C13 | C12 | 24.3° | 0.1° |
| N1 | C20 | C18 | C15 | 58.6° | 180.0° |
| N1 | C20 | C18 | H20 | 120.0° | 120.0° |
| N1 | C20 | C18 | H20A | 120.0° | 120.1° |
| N1 | C20 | C18 | H18 | 178.6° | 60.0° |
| N1 | C20 | C18 | H18A | 61.4° | 60.0° |
| N1 | C20 | H20 | H20A | 118.0° | 120.0° |
| HN1 | N1 | C13 | N7 | 36.4° | 0.1° |
| HN1 | N1 | C13 | C12 | 144.3° | 180.0° |
| HN1 | N1 | C20 | C18 | 25.6° | 0.1° |
| HN1 | N1 | C20 | H20 | 94.4° | 120.0° |
| HN1 | N1 | C20 | H20A | 145.6° | 120.0° |
| O1 | C9 | C4 | C3 | 179.3° | 75.6° |
| O1 | C9 | C4 | C5 | 1.9° | 104.4° |
| O1 | C9 | C4 | C10 | 177.8° | 179.9° |
| O1 | C9 | C10 | N7 | 141.4° | 5.5° |
| O1 | C9 | C10 | C11 | 39.1° | 174.6° |
| N2 | C2 | C5 | N5 | 179.8° | 179.5° |
| N2 | C2 | C5 | C4 | 178.7° | 179.4° |
| N2 | C2 | C5 | C6 | 0.5° | 0.5° |
| N2 | C2 | N5 | HN5 | 0.0° | 5.0° |
| N2 | C2 | N5 | HN5A | 120.0° | 175.0° |
| C2 | C5 | C4 | C3 | 178.9° | 179.6° |
| C2 | C5 | C6 | N3 | 0.4° | 0.2° |
| C2 | C5 | C4 | C6 | 178.3° | 179.9° |
| C2 | C5 | C4 | C9 | 0.1° | 0.4° |
| C2 | C5 | C6 | N4 | 179.3° | 179.7° |
| C5 | C2 | N5 | HN5 | 179.8° | 175.5° |
| C5 | C2 | N5 | HN5A | 60.2° | 4.4° |
| N5 | C2 | C5 | C4 | 1.1° | 0.0° |
| N5 | C2 | C5 | C6 | 179.3° | 180.0° |
| C2 | N5 | HN5 | HN5A | 120.0° | 180.0° |
| N4 | C3 | C4 | H3 | 180.0° | 179.6° |
| C3 | N4 | C6 | N3 | 179.4° | 180.0° |
| N4 | C3 | C4 | C5 | 0.5° | 0.5° |
| N4 | C3 | C4 | C9 | 178.4° | 179.5° |
| C3 | N4 | C7 | C6 | 178.9° | 180.0° |
| C3 | N4 | C6 | C5 | 0.3° | 0.0° |
| C3 | N4 | C7 | C14 | 17.9° | 60.0° |
| C3 | N4 | C7 | C8 | 104.7° | 60.0° |
| C3 | N4 | C7 | H7 | 137.1° | 180.0° |
| C3 | C4 | C5 | C9 | 179.0° | 180.0° |
| C4 | C3 | N4 | C7 | 179.2° | 179.7° |
| C4 | C3 | N4 | C6 | 0.2° | 0.3° |
| C3 | C4 | C5 | C6 | 0.6° | 0.5° |
| C3 | C4 | C9 | C10 | 2.9° | 104.3° |
| H3 | C3 | C4 | C5 | 179.5° | 180.0° |
| H3 | C3 | C4 | C9 | 1.7° | 0.0° |
| H3 | C3 | N4 | C7 | 0.8° | 0.1° |
| H3 | C3 | N4 | C6 | 179.8° | 179.8° |
| N3 | C6 | C5 | C4 | 179.2° | 179.7° |
| N3 | C6 | N4 | C7 | 1.6° | 0.0° |
| N3 | C6 | N4 | C5 | 179.6° | 180.0° |
| C4 | C5 | C6 | N4 | 0.5° | 0.3° |
| C5 | C4 | C9 | C10 | 175.8° | 75.7° |
| C9 | C4 | C5 | C6 | 178.4° | 179.5° |
| C4 | C9 | C10 | N7 | 36.4° | 174.6° |
| C4 | C9 | C10 | C11 | 143.1° | 5.3° |
| C7 | N4 | C6 | C5 | 178.8° | 180.0° |
| N4 | C7 | C14 | C8 | 122.6° | 120.0° |
| N4 | C7 | C14 | H7 | 119.1° | 120.1° |
| N4 | C7 | C8 | H7 | 119.1° | 120.1° |
| N4 | C7 | C8 | H8 | 180.0° | 60.0° |
| N4 | C7 | C8 | H8A | 60.0° | 180.0° |
| N4 | C7 | C8 | H8B | 60.0° | 60.0° |
| N4 | C7 | C14 | H14 | 180.0° | 60.0° |
| N4 | C7 | C14 | H14A | 60.0° | 180.0° |
| N4 | C7 | C14 | H14B | 60.0° | 60.0° |
| C6 | N4 | C7 | C14 | 161.0° | 120.0° |
| C6 | N4 | C7 | C8 | 76.4° | 120.0° |
| C6 | N4 | C7 | H7 | 41.9° | 0.0° |
| N6 | C11 | C10 | N7 | 0.2° | 0.1° |
| N6 | C11 | C10 | C9 | 179.7° | 180.0° |
| N6 | C11 | C10 | H11 | 180.0° | 179.9° |
| C11 | N6 | C12 | C13 | 0.2° | 0.1° |
| C11 | N6 | C12 | H12 | 179.8° | 180.0° |
| N6 | C12 | C13 | N7 | 0.3° | 0.1° |
| C12 | N6 | C11 | C10 | 0.1° | 0.1° |
| C12 | N6 | C11 | H11 | 179.9° | 180.0° |
| N6 | C12 | C13 | H12 | 180.0° | 180.0° |
| C14 | C7 | C8 | H7 | 119.1° | 120.0° |
| C14 | C7 | C8 | H8 | 58.2° | 60.0° |
| C14 | C7 | C8 | H8A | 178.2° | 60.0° |
| C14 | C7 | C8 | H8B | 61.8° | 180.0° |
| C7 | C14 | H14 | H14A | 120.0° | 120.0° |
| C7 | C14 | H14 | H14B | 120.0° | 120.0° |
| C7 | C14 | H14A | H14B | 120.0° | 120.0° |
| C7 | C8 | H8 | H8A | 120.0° | 120.0° |
| C7 | C8 | H8 | H8B | 120.0° | 120.0° |
| C7 | C8 | H8A | H8B | 119.9° | 120.0° |
| C8 | C7 | C14 | H14 | 57.4° | 180.0° |
| C8 | C7 | C14 | H14A | 62.6° | 60.0° |
| C8 | C7 | C14 | H14B | 177.4° | 60.0° |
| H7 | C7 | C8 | H8 | 60.9° | 179.9° |
| H7 | C7 | C8 | H8A | 59.1° | 60.0° |
| H7 | C7 | C8 | H8B | 179.1° | 60.1° |
| H7 | C7 | C14 | H14 | 60.8° | 60.0° |
| H7 | C7 | C14 | H14A | 179.1° | 59.9° |
| H7 | C7 | C14 | H14B | 59.1° | 180.0° |
| N7 | C10 | C9 | C11 | 179.5° | 179.9° |
| N7 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | N7 | C13 | C12 | 0.3° | 0.1° |
| C13 | N7 | C10 | C9 | 179.8° | 180.0° |
| C13 | N7 | C10 | C11 | 0.3° | 0.1° |
| N7 | C13 | C12 | H12 | 179.7° | 179.9° |
| H8 | C8 | H8A | H8B | 120.0° | 119.9° |
| C21 | N8 | C17 | C15 | 0.2° | 0.0° |
| N8 | C21 | C19 | C16 | 0.1° | 0.1° |
| C21 | N8 | C17 | H17 | 179.9° | 180.0° |
| N8 | C21 | C19 | H21 | 180.0° | 179.9° |
| N8 | C21 | C19 | H19 | 179.9° | 180.0° |
| N8 | C17 | C15 | C16 | 0.7° | 0.0° |
| N8 | C17 | C15 | H17 | 180.0° | 180.0° |
| N8 | C17 | C15 | C18 | 179.4° | 180.0° |
| C17 | N8 | C21 | C19 | 0.3° | 0.1° |
| C17 | N8 | C21 | H21 | 179.7° | 180.0° |
| C9 | C10 | C11 | H11 | 0.3° | 0.1° |
| H14 | C14 | H14A | H14B | 119.9° | 120.0° |
| C16 | C15 | C17 | C18 | 178.6° | 180.0° |
| C15 | C16 | C19 | H16 | 180.0° | 179.9° |
| C16 | C15 | C17 | H17 | 179.3° | 180.0° |
| C16 | C15 | C18 | C20 | 113.2° | 90.0° |
| C16 | C15 | C18 | H18 | 126.8° | 150.0° |
| C16 | C15 | C18 | H18A | 6.8° | 30.0° |
| C15 | C16 | C19 | C21 | 0.4° | 0.1° |
| C15 | C16 | C19 | H19 | 179.5° | 180.0° |
| C17 | C15 | C16 | C19 | 0.8° | 0.1° |
| C17 | C15 | C16 | H16 | 179.2° | 180.0° |
| C17 | C15 | C18 | C20 | 65.4° | 90.0° |
| C17 | C15 | C18 | H18 | 54.6° | 30.0° |
| C17 | C15 | C18 | H18A | 174.6° | 150.0° |
| C18 | C15 | C16 | C19 | 179.5° | 180.0° |
| C18 | C15 | C16 | H16 | 0.5° | 0.1° |
| C18 | C15 | C17 | H17 | 0.7° | 0.0° |
| C15 | C18 | C20 | H18 | 120.0° | 120.0° |
| C15 | C18 | C20 | H18A | 120.0° | 120.0° |
| C15 | C18 | H18 | H18A | 118.8° | 120.0° |
| C15 | C18 | C20 | H20 | 178.6° | 60.0° |
| C15 | C18 | C20 | H20A | 61.4° | 60.0° |
| C16 | C19 | C21 | H19 | 180.0° | 179.9° |
| C16 | C19 | C21 | H21 | 179.9° | 180.0° |
| H16 | C16 | C19 | C21 | 179.6° | 180.0° |
| H16 | C16 | C19 | H19 | 0.5° | 0.1° |
| C20 | C18 | H18 | H18A | 118.8° | 120.0° |
| C18 | C20 | H20 | H20A | 118.0° | 120.0° |
| H18 | C18 | C20 | H20 | 61.4° | 60.0° |
| H18 | C18 | C20 | H20A | 58.6° | 180.0° |
| H18A | C18 | C20 | H20 | 58.6° | 180.0° |
| H18A | C18 | C20 | H20A | 178.7° | 60.0° |
| H19 | C19 | C21 | H21 | 0.1° | 0.1° |
