3EX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| O1 | C4 | sing | 1.34Å | 1.42Å | Aromatic |
| O1 | C7 | sing | 1.35Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.37Å | Aromatic |
| N2 | O3 | sing | 1.42Å | 1.36Å | |
| N2 | C8 | sing | 1.35Å | 1.33Å | |
| O3 | C9 | sing | 1.43Å | 1.43Å | |
| C9 | C19 | sing | 1.53Å | 1.53Å | |
| N1 | C3 | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.42Å | 1.49Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | O2 | doub | 1.22Å | 1.22Å | |
| C5 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.41Å | Aromatic |
| C6 | N3 | sing | 1.38Å | 1.38Å | |
| C19 | O4 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C10 | sing | 1.40Å | 1.36Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C16 | sing | 1.51Å | 1.49Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | F1 | sing | 1.35Å | 1.35Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| O4 | H1 | sing | 0.97Å | 0.95Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 119.5° | 119.0° |
| C1 | C2 | N1 | 119.8° | 121.5° |
| C1 | C2 | H15 | 120.1° | 119.3° |
| C2 | C1 | H16 | 120.3° | 120.5° |
| C1 | C4 | O1 | 127.7° | 134.0° |
| C1 | C4 | C5 | 119.9° | 117.9° |
| C4 | C1 | H16 | 120.3° | 120.5° |
| C2 | N1 | C3 | 121.4° | 122.1° |
| N1 | C2 | H15 | 120.1° | 119.2° |
| C4 | O1 | C7 | 105.5° | 111.1° |
| O1 | C4 | C5 | 112.4° | 108.1° |
| O1 | C7 | C8 | 121.6° | 125.4° |
| O1 | C7 | C6 | 108.4° | 109.3° |
| C4 | C5 | C3 | 119.0° | 119.4° |
| C4 | C5 | C6 | 103.0° | 105.8° |
| O3 | N2 | C8 | 117.6° | 120.0° |
| N2 | O3 | C9 | 121.3° | 114.0° |
| O3 | N2 | H2 | 121.2° | 120.0° |
| N2 | C8 | C7 | 121.3° | 120.0° |
| N2 | C8 | O2 | 120.0° | 120.0° |
| C8 | N2 | H2 | 121.2° | 120.0° |
| O3 | C9 | C19 | 108.2° | 109.5° |
| O3 | C9 | H3 | 109.8° | 109.5° |
| O3 | C9 | H4 | 109.8° | 109.5° |
| C9 | C19 | O4 | 110.1° | 109.5° |
| C19 | C9 | H3 | 109.8° | 109.5° |
| C19 | C9 | H4 | 109.8° | 109.5° |
| C9 | C19 | H17 | 109.3° | 109.4° |
| C9 | C19 | H18 | 109.3° | 109.5° |
| N1 | C3 | C5 | 120.4° | 120.1° |
| N1 | C3 | H14 | 119.8° | 119.9° |
| C8 | C7 | C6 | 129.9° | 125.4° |
| C7 | C8 | O2 | 118.6° | 120.0° |
| C7 | C6 | C5 | 110.7° | 105.7° |
| C7 | C6 | N3 | 118.7° | 127.1° |
| C3 | C5 | C6 | 138.0° | 134.8° |
| C5 | C3 | H14 | 119.8° | 119.9° |
| C5 | C6 | N3 | 130.6° | 127.2° |
| C6 | N3 | C10 | 129.7° | 120.0° |
| C6 | N3 | H7 | 115.2° | 120.0° |
| C19 | O4 | H1 | 109.5° | 114.0° |
| O4 | C19 | H17 | 109.3° | 109.5° |
| O4 | C19 | H18 | 109.3° | 109.5° |
| C12 | C11 | C10 | 120.6° | 120.0° |
| C11 | C12 | C13 | 120.6° | 120.1° |
| C12 | C11 | H5 | 119.7° | 120.1° |
| C11 | C12 | H6 | 119.7° | 119.9° |
| C11 | C10 | N3 | 121.5° | 120.1° |
| C11 | C10 | C15 | 119.2° | 119.8° |
| C10 | C11 | H5 | 119.7° | 120.0° |
| N3 | C10 | C15 | 119.2° | 120.1° |
| C10 | N3 | H7 | 115.2° | 120.0° |
| C12 | C13 | C16 | 118.6° | 119.9° |
| C12 | C13 | C14 | 119.2° | 120.2° |
| C13 | C12 | H6 | 119.8° | 120.0° |
| C10 | C15 | C14 | 120.3° | 119.9° |
| C10 | C15 | F1 | 120.0° | 120.1° |
| C16 | C13 | C14 | 122.2° | 119.9° |
| C13 | C16 | C17 | 109.9° | 117.5° |
| C13 | C16 | C18 | 113.0° | 117.5° |
| C13 | C16 | H9 | 120.2° | 115.6° |
| C13 | C14 | C15 | 120.2° | 120.0° |
| C13 | C14 | H8 | 119.9° | 120.0° |
| C14 | C15 | F1 | 119.7° | 120.0° |
| C15 | C14 | H8 | 119.9° | 120.0° |
| C17 | C16 | C18 | 59.9° | 60.0° |
| C16 | C17 | C18 | 60.0° | 60.0° |
| C17 | C16 | H9 | 119.6° | 117.5° |
| C16 | C17 | H12 | 120.0° | 117.5° |
| C16 | C17 | H13 | 120.0° | 117.5° |
| C16 | C18 | C17 | 60.1° | 60.0° |
| C18 | C16 | H9 | 119.6° | 117.5° |
| C16 | C18 | H10 | 120.0° | 117.6° |
| C16 | C18 | H11 | 120.0° | 117.5° |
| C17 | C18 | H10 | 120.0° | 117.5° |
| C17 | C18 | H11 | 120.0° | 117.5° |
| C18 | C17 | H12 | 120.0° | 117.5° |
| C18 | C17 | H13 | 120.0° | 117.5° |
| H3 | C9 | H4 | 109.5° | 109.4° |
| H10 | C18 | H11 | 109.4° | 115.5° |
| H12 | C17 | H13 | 109.5° | 115.6° |
| H17 | C19 | H18 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H16 | 180.0° | 179.6° |
| C1 | C2 | N1 | H15 | 180.0° | 179.3° |
| C2 | C1 | C4 | O1 | 179.7° | 179.7° |
| C2 | C1 | C4 | C5 | 0.5° | 0.0° |
| C1 | C2 | N1 | C3 | 0.5° | 0.7° |
| C4 | C1 | C2 | N1 | 0.0° | 0.5° |
| C1 | C4 | O1 | C5 | 179.3° | 179.7° |
| C1 | C4 | O1 | C7 | 179.4° | 179.7° |
| C1 | C4 | C5 | C3 | 0.5° | 0.2° |
| C1 | C4 | C5 | C6 | 178.9° | 179.8° |
| C4 | C1 | C2 | H15 | 180.0° | 179.7° |
| C2 | N1 | C3 | C5 | 0.5° | 0.5° |
| C2 | N1 | C3 | H14 | 179.5° | 179.6° |
| N1 | C2 | C1 | H16 | 180.0° | 180.0° |
| C4 | O1 | C7 | C8 | 178.1° | 180.0° |
| C4 | O1 | C7 | C6 | 0.6° | 0.0° |
| O1 | C4 | C5 | C3 | 179.9° | 180.0° |
| O1 | C4 | C5 | C6 | 0.4° | 0.0° |
| O1 | C4 | C1 | H16 | 0.3° | 0.1° |
| C7 | O1 | C4 | C5 | 0.1° | 0.0° |
| O1 | C7 | C8 | N2 | 2.7° | 5.2° |
| O1 | C7 | C8 | C6 | 178.4° | 180.0° |
| O1 | C7 | C8 | O2 | 178.6° | 174.7° |
| O1 | C7 | C6 | C5 | 0.9° | 0.0° |
| O1 | C7 | C6 | N3 | 178.4° | 180.0° |
| C4 | C5 | C3 | N1 | 0.0° | 0.0° |
| C4 | C5 | C6 | C7 | 0.8° | 0.0° |
| C4 | C5 | C3 | C6 | 179.2° | 180.0° |
| C4 | C5 | C6 | N3 | 177.9° | 180.0° |
| C4 | C5 | C3 | H14 | 180.0° | 180.0° |
| C5 | C4 | C1 | H16 | 179.5° | 179.6° |
| O3 | N2 | C8 | H2 | 180.0° | 180.0° |
| N2 | O3 | C9 | C19 | 109.3° | 180.0° |
| O3 | N2 | C8 | C7 | 178.2° | 180.0° |
| O3 | N2 | C8 | O2 | 2.4° | 0.1° |
| N2 | O3 | C9 | H3 | 130.8° | 60.0° |
| N2 | O3 | C9 | H4 | 10.5° | 60.0° |
| C8 | N2 | O3 | C9 | 133.9° | 180.0° |
| N2 | C8 | C7 | O2 | 175.8° | 179.9° |
| N2 | C8 | C7 | C6 | 175.7° | 174.8° |
| O3 | C9 | C19 | H3 | 119.8° | 120.0° |
| O3 | C9 | C19 | H4 | 119.8° | 120.0° |
| O3 | C9 | C19 | O4 | 133.4° | 65.0° |
| C9 | O3 | N2 | H2 | 46.1° | 0.0° |
| O3 | C9 | H3 | H4 | 120.6° | 120.0° |
| O3 | C9 | C19 | H17 | 106.5° | 55.0° |
| O3 | C9 | C19 | H18 | 13.3° | 175.0° |
| C9 | C19 | O4 | H17 | 120.1° | 120.0° |
| C9 | C19 | O4 | H18 | 120.1° | 120.0° |
| C9 | C19 | O4 | H1 | 180.0° | 180.0° |
| C19 | C9 | H3 | H4 | 120.5° | 120.0° |
| C9 | C19 | H17 | H18 | 119.7° | 119.9° |
| N1 | C3 | C5 | H14 | 180.0° | 180.0° |
| N1 | C3 | C5 | C6 | 179.2° | 180.0° |
| C3 | N1 | C2 | H15 | 179.5° | 180.0° |
| C8 | C7 | C6 | C5 | 177.7° | 180.0° |
| C8 | C7 | C6 | N3 | 0.2° | 0.0° |
| C7 | C8 | N2 | H2 | 1.8° | 0.1° |
| C6 | C7 | C8 | O2 | 0.1° | 5.3° |
| C7 | C6 | C5 | C3 | 179.9° | 180.0° |
| C7 | C6 | C5 | N3 | 177.2° | 180.0° |
| C7 | C6 | N3 | C10 | 133.4° | 99.0° |
| C7 | C6 | N3 | H7 | 46.7° | 81.0° |
| O2 | C8 | N2 | H2 | 177.6° | 180.0° |
| C3 | C5 | C6 | N3 | 2.8° | 0.0° |
| C5 | C6 | N3 | C10 | 49.7° | 81.0° |
| C5 | C6 | N3 | H7 | 130.3° | 99.0° |
| C6 | C5 | C3 | H14 | 0.8° | 0.0° |
| C6 | N3 | C10 | C11 | 1.9° | 5.8° |
| C6 | N3 | C10 | H7 | 180.0° | 180.0° |
| C6 | N3 | C10 | C15 | 178.2° | 173.9° |
| O4 | C19 | C9 | H3 | 13.6° | 55.0° |
| O4 | C19 | C9 | H4 | 106.8° | 175.0° |
| O4 | C19 | H17 | H18 | 119.7° | 120.0° |
| C12 | C11 | C10 | H5 | 180.0° | 179.9° |
| C12 | C11 | C10 | N3 | 179.2° | 179.7° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.7° | 0.0° |
| C11 | C12 | C13 | C16 | 179.5° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C11 | C10 | N3 | C15 | 179.9° | 179.7° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C10 | C15 | C14 | 0.5° | 0.0° |
| C11 | C10 | C15 | F1 | 179.6° | 180.0° |
| C10 | C11 | C12 | H6 | 179.7° | 180.0° |
| C11 | C10 | N3 | H7 | 178.0° | 174.2° |
| N3 | C10 | C15 | C14 | 179.3° | 179.7° |
| N3 | C10 | C15 | F1 | 0.5° | 0.3° |
| N3 | C10 | C11 | H5 | 0.8° | 0.2° |
| C12 | C13 | C16 | C14 | 179.2° | 179.9° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C12 | C13 | C16 | C17 | 152.7° | 120.0° |
| C12 | C13 | C16 | C18 | 142.5° | 171.3° |
| C13 | C12 | C11 | H5 | 179.7° | 180.0° |
| C12 | C13 | C14 | H8 | 179.7° | 180.0° |
| C12 | C13 | C16 | H9 | 7.7° | 25.7° |
| C10 | C15 | C14 | C13 | 0.1° | 0.0° |
| C10 | C15 | C14 | F1 | 179.9° | 179.9° |
| C15 | C10 | C11 | H5 | 179.3° | 179.9° |
| C15 | C10 | N3 | H7 | 1.8° | 6.1° |
| C10 | C15 | C14 | H8 | 180.0° | 180.0° |
| C16 | C13 | C14 | C15 | 179.5° | 180.0° |
| C13 | C16 | C17 | C18 | 105.7° | 107.5° |
| C13 | C16 | C17 | H9 | 145.2° | 145.0° |
| C13 | C16 | C18 | H9 | 150.4° | 145.0° |
| C16 | C13 | C12 | H6 | 0.5° | 0.0° |
| C16 | C13 | C14 | H8 | 0.4° | 0.0° |
| C13 | C16 | C18 | H10 | 9.0° | 0.0° |
| C13 | C16 | C18 | H11 | 150.0° | 145.0° |
| C13 | C16 | C17 | H12 | 144.9° | 145.0° |
| C13 | C16 | C17 | H13 | 3.8° | 0.0° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C13 | C14 | C15 | F1 | 179.9° | 179.9° |
| C14 | C13 | C16 | C17 | 26.5° | 60.0° |
| C14 | C13 | C16 | C18 | 38.3° | 8.6° |
| C14 | C13 | C12 | H6 | 179.8° | 180.0° |
| C14 | C13 | C16 | H9 | 171.5° | 154.3° |
| F1 | C15 | C14 | H8 | 0.1° | 0.1° |
| C17 | C16 | C18 | H9 | 109.1° | 107.5° |
| C16 | C17 | C18 | H12 | 109.5° | 107.5° |
| C16 | C17 | C18 | H13 | 109.5° | 107.5° |
| C17 | C16 | C18 | H10 | 109.5° | 107.5° |
| C17 | C16 | C18 | H11 | 109.5° | 107.5° |
| C16 | C17 | H12 | H13 | 144.8° | 145.7° |
| C16 | C18 | H10 | H11 | 144.7° | 145.7° |
| C17 | C18 | H10 | H11 | 144.7° | 145.7° |
| C18 | C17 | H12 | H13 | 144.7° | 145.7° |
| H1 | O4 | C19 | H17 | 59.9° | 60.0° |
| H1 | O4 | C19 | H18 | 59.9° | 60.0° |
| H3 | C9 | C19 | H17 | 133.7° | 175.0° |
| H3 | C9 | C19 | H18 | 106.5° | 65.0° |
| H4 | C9 | C19 | H17 | 13.3° | 65.0° |
| H4 | C9 | C19 | H18 | 133.1° | 55.0° |
| H5 | C11 | C12 | H6 | 0.3° | 0.0° |
| H9 | C16 | C18 | H10 | 141.4° | 145.0° |
| H9 | C16 | C18 | H11 | 0.4° | 0.0° |
| H9 | C16 | C17 | H12 | 0.3° | 0.0° |
| H9 | C16 | C17 | H13 | 141.4° | 145.0° |
| H10 | C18 | C17 | H12 | 141.0° | 145.0° |
| H10 | C18 | C17 | H13 | 0.0° | 0.1° |
| H11 | C18 | C17 | H12 | 0.0° | 0.0° |
| H11 | C18 | C17 | H13 | 141.0° | 145.0° |
| H15 | C2 | C1 | H16 | 0.0° | 0.7° |
