OE3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N2 | sing | 1.47Å | 1.47Å | |
| C11 | C19 | sing | 1.53Å | 1.48Å | |
| O3 | C9 | doub | 1.22Å | 1.24Å | |
| C9 | N2 | sing | 1.34Å | 1.38Å | |
| C9 | C8 | sing | 1.41Å | 1.41Å | |
| N2 | C4 | sing | 1.38Å | 1.42Å | |
| C8 | C7 | doub | 1.36Å | 1.35Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | C5 | sing | 1.46Å | 1.45Å | |
| C7 | C10 | sing | 1.51Å | 1.49Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.37Å | 1.39Å | Aromatic |
| C1 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | S1 | sing | 1.66Å | 1.61Å | |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | C13 | sing | 1.76Å | 1.76Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10C | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19C | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C11 | C19 | 111.9° | 109.5° |
| C11 | N2 | C9 | 116.3° | 119.5° |
| C11 | N2 | C4 | 120.0° | 119.5° |
| N2 | C11 | H11A | 108.9° | 109.5° |
| N2 | C11 | H11B | 108.8° | 109.4° |
| C19 | C11 | H11A | 108.9° | 109.5° |
| C19 | C11 | H11B | 108.9° | 109.5° |
| C11 | C19 | H19C | 109.5° | 109.5° |
| C11 | C19 | H19A | 109.5° | 109.5° |
| C11 | C19 | H19B | 109.5° | 109.5° |
| O3 | C9 | N2 | 120.4° | 119.2° |
| O3 | C9 | C8 | 124.5° | 119.1° |
| N2 | C9 | C8 | 115.1° | 121.7° |
| C9 | N2 | C4 | 123.2° | 121.0° |
| C9 | C8 | C7 | 125.7° | 120.2° |
| C9 | C8 | H8 | 117.1° | 119.9° |
| N2 | C4 | C3 | 121.0° | 121.0° |
| N2 | C4 | C5 | 119.4° | 119.6° |
| C8 | C7 | C5 | 118.1° | 118.6° |
| C8 | C7 | C10 | 121.1° | 120.7° |
| C7 | C8 | H8 | 117.2° | 119.9° |
| C3 | C4 | C5 | 119.6° | 119.4° |
| C4 | C3 | C2 | 120.3° | 119.7° |
| C4 | C3 | H3 | 119.9° | 120.2° |
| C4 | C5 | C7 | 118.4° | 119.0° |
| C4 | C5 | C6 | 119.0° | 119.8° |
| C5 | C7 | C10 | 120.7° | 120.7° |
| C7 | C5 | C6 | 122.6° | 121.1° |
| C7 | C10 | H10A | 109.5° | 109.5° |
| C7 | C10 | H10C | 109.5° | 109.4° |
| C7 | C10 | H10B | 109.5° | 109.5° |
| C3 | C2 | C1 | 121.1° | 120.7° |
| C2 | C3 | H3 | 119.9° | 120.1° |
| C3 | C2 | H2 | 119.4° | 119.6° |
| C5 | C6 | C1 | 121.4° | 119.7° |
| C5 | C6 | H6 | 119.3° | 120.2° |
| C2 | C1 | C6 | 118.7° | 120.6° |
| C2 | C1 | C12 | 121.2° | 119.7° |
| C1 | C2 | H2 | 119.4° | 119.7° |
| C6 | C1 | C12 | 120.1° | 119.7° |
| C1 | C6 | H6 | 119.3° | 120.1° |
| C1 | C12 | N1 | 111.5° | 109.5° |
| C1 | C12 | H12B | 109.0° | 109.5° |
| C1 | C12 | H12A | 109.0° | 109.5° |
| C12 | N1 | S1 | 120.0° | 120.0° |
| N1 | C12 | H12B | 109.0° | 109.5° |
| N1 | C12 | H12A | 109.0° | 109.5° |
| C12 | N1 | H1 | 106.8° | 119.9° |
| N1 | S1 | O2 | 106.4° | 106.4° |
| N1 | S1 | C13 | 108.1° | 107.2° |
| N1 | S1 | O1 | 106.8° | 106.4° |
| S1 | N1 | H1 | 106.7° | 120.0° |
| O2 | S1 | C13 | 107.6° | 106.4° |
| O2 | S1 | O1 | 119.3° | 123.2° |
| C13 | S1 | O1 | 108.1° | 106.4° |
| S1 | C13 | C14 | 119.5° | 120.0° |
| S1 | C13 | C18 | 119.6° | 120.0° |
| C14 | C15 | C16 | 120.4° | 119.9° |
| C15 | C14 | C13 | 119.2° | 120.0° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C15 | C14 | H14 | 120.4° | 120.0° |
| C15 | C16 | C17 | 119.9° | 120.1° |
| C16 | C15 | H15 | 119.8° | 120.1° |
| C15 | C16 | H16 | 120.0° | 119.9° |
| C14 | C13 | C18 | 120.8° | 120.1° |
| C13 | C14 | H14 | 120.4° | 120.0° |
| C13 | C18 | C17 | 119.1° | 120.0° |
| C13 | C18 | H18 | 120.5° | 120.0° |
| C16 | C17 | C18 | 120.5° | 120.0° |
| C17 | C16 | H16 | 120.1° | 120.0° |
| C16 | C17 | H17 | 119.7° | 120.0° |
| C18 | C17 | H17 | 119.7° | 120.0° |
| C17 | C18 | H18 | 120.4° | 120.0° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| H12B | C12 | H12A | 109.5° | 109.4° |
| H10A | C10 | H10C | 109.5° | 109.4° |
| H10A | C10 | H10B | 109.4° | 109.5° |
| H10C | C10 | H10B | 109.4° | 109.5° |
| H19C | C19 | H19A | 109.5° | 109.5° |
| H19C | C19 | H19B | 109.4° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C11 | C19 | H11A | 120.4° | 120.0° |
| N2 | C11 | C19 | H11B | 120.3° | 120.0° |
| C11 | N2 | C9 | O3 | 12.6° | 0.4° |
| C11 | N2 | C9 | C4 | 171.5° | 179.7° |
| C11 | N2 | C9 | C8 | 168.4° | 179.8° |
| C11 | N2 | C4 | C3 | 11.2° | 0.0° |
| C11 | N2 | C4 | C5 | 167.0° | 179.8° |
| N2 | C11 | H11A | H11B | 118.9° | 120.0° |
| N2 | C11 | C19 | H19C | 180.0° | 180.0° |
| N2 | C11 | C19 | H19A | 60.0° | 59.9° |
| N2 | C11 | C19 | H19B | 60.0° | 60.0° |
| C19 | C11 | N2 | C9 | 104.7° | 89.7° |
| C19 | C11 | N2 | C4 | 83.5° | 90.0° |
| C19 | C11 | H11A | H11B | 118.9° | 120.0° |
| C11 | C19 | H19C | H19A | 120.0° | 120.0° |
| C11 | C19 | H19C | H19B | 120.0° | 120.0° |
| C11 | C19 | H19A | H19B | 120.0° | 119.9° |
| O3 | C9 | N2 | C8 | 179.0° | 179.8° |
| O3 | C9 | N2 | C4 | 175.9° | 180.0° |
| O3 | C9 | C8 | C7 | 178.2° | 179.9° |
| O3 | C9 | C8 | H8 | 1.8° | 0.1° |
| N2 | C9 | C8 | C7 | 0.8° | 0.1° |
| C9 | N2 | C4 | C3 | 177.6° | 179.7° |
| C9 | N2 | C4 | C5 | 4.3° | 0.1° |
| C9 | N2 | C11 | H11A | 15.6° | 30.3° |
| C9 | N2 | C11 | H11B | 134.9° | 150.4° |
| N2 | C9 | C8 | H8 | 179.2° | 179.9° |
| C8 | C9 | N2 | C4 | 3.1° | 0.1° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C5 | 0.4° | 0.1° |
| C9 | C8 | C7 | C10 | 176.1° | 180.0° |
| N2 | C4 | C3 | C5 | 178.1° | 179.8° |
| N2 | C4 | C5 | C7 | 2.8° | 0.1° |
| N2 | C4 | C3 | C2 | 176.9° | 180.0° |
| N2 | C4 | C5 | C6 | 176.1° | 180.0° |
| N2 | C4 | C3 | H3 | 3.1° | 0.0° |
| C4 | N2 | C11 | H11A | 156.2° | 150.0° |
| C4 | N2 | C11 | H11B | 36.9° | 30.0° |
| C8 | C7 | C5 | C4 | 0.6° | 0.1° |
| C8 | C7 | C5 | C10 | 175.6° | 179.9° |
| C8 | C7 | C5 | C6 | 178.2° | 180.0° |
| C8 | C7 | C10 | H10A | 180.0° | 89.9° |
| C8 | C7 | C10 | H10C | 60.0° | 30.0° |
| C8 | C7 | C10 | H10B | 60.0° | 150.0° |
| C3 | C4 | C5 | C7 | 179.0° | 179.7° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 2.1° | 0.2° |
| C4 | C3 | C2 | C1 | 0.6° | 0.1° |
| C4 | C3 | C2 | H2 | 179.4° | 180.0° |
| C4 | C5 | C7 | C6 | 178.8° | 179.9° |
| C4 | C5 | C7 | C10 | 175.0° | 180.0° |
| C5 | C4 | C3 | C2 | 1.3° | 0.3° |
| C4 | C5 | C6 | C1 | 1.1° | 0.0° |
| C5 | C4 | C3 | H3 | 178.8° | 179.8° |
| C4 | C5 | C6 | H6 | 178.9° | 180.0° |
| C7 | C5 | C6 | C1 | 179.9° | 180.0° |
| C7 | C5 | C6 | H6 | 0.1° | 0.1° |
| C5 | C7 | C10 | H10A | 4.5° | 90.0° |
| C5 | C7 | C10 | H10C | 124.5° | 150.1° |
| C5 | C7 | C10 | H10B | 115.5° | 30.1° |
| C5 | C7 | C8 | H8 | 179.6° | 179.9° |
| C10 | C7 | C5 | C6 | 6.1° | 0.1° |
| C7 | C10 | H10A | H10C | 120.0° | 119.9° |
| C7 | C10 | H10A | H10B | 120.0° | 120.1° |
| C7 | C10 | H10C | H10B | 120.0° | 120.0° |
| C10 | C7 | C8 | H8 | 3.9° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 1.6° | 0.2° |
| C3 | C2 | C1 | C12 | 176.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.7° | 0.2° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C12 | 176.9° | 180.0° |
| C2 | C1 | C6 | C12 | 177.6° | 179.8° |
| C2 | C1 | C12 | N1 | 127.9° | 89.8° |
| C1 | C2 | C3 | H3 | 179.4° | 179.9° |
| C2 | C1 | C6 | H6 | 179.2° | 179.8° |
| C2 | C1 | C12 | H12B | 7.6° | 30.3° |
| C2 | C1 | C12 | H12A | 111.8° | 150.2° |
| C6 | C1 | C12 | N1 | 54.5° | 90.0° |
| C6 | C1 | C12 | H12B | 174.8° | 149.9° |
| C6 | C1 | C12 | H12A | 65.8° | 30.0° |
| C6 | C1 | C2 | H2 | 178.4° | 179.7° |
| C1 | C12 | N1 | H12B | 120.3° | 120.0° |
| C1 | C12 | N1 | H12A | 120.3° | 120.0° |
| C1 | C12 | N1 | S1 | 67.5° | 165.0° |
| C12 | C1 | C6 | H6 | 3.1° | 0.0° |
| C1 | C12 | H12B | H12A | 119.1° | 120.0° |
| C12 | C1 | C2 | H2 | 4.0° | 0.1° |
| C1 | C12 | N1 | H1 | 171.0° | 15.1° |
| C12 | N1 | S1 | H1 | 121.5° | 179.9° |
| C12 | N1 | S1 | O2 | 29.1° | 178.5° |
| C12 | N1 | S1 | C13 | 86.3° | 65.0° |
| C12 | N1 | S1 | O1 | 157.6° | 48.6° |
| N1 | C12 | H12B | H12A | 119.1° | 120.0° |
| N1 | S1 | O2 | C13 | 115.7° | 114.1° |
| N1 | S1 | O2 | O1 | 120.8° | 123.0° |
| N1 | S1 | C13 | O1 | 115.3° | 113.6° |
| N1 | S1 | C13 | C14 | 111.6° | 90.0° |
| N1 | S1 | C13 | C18 | 65.7° | 90.0° |
| S1 | N1 | C12 | H12B | 52.7° | 45.0° |
| S1 | N1 | C12 | H12A | 172.2° | 75.0° |
| O2 | S1 | C13 | O1 | 130.1° | 132.9° |
| O2 | S1 | C13 | C14 | 3.0° | 156.5° |
| O2 | S1 | C13 | C18 | 179.7° | 23.6° |
| O2 | S1 | N1 | H1 | 92.4° | 1.4° |
| S1 | C13 | C14 | C15 | 175.5° | 180.0° |
| S1 | C13 | C14 | C18 | 177.3° | 180.0° |
| S1 | C13 | C18 | C17 | 175.7° | 180.0° |
| S1 | C13 | C14 | H14 | 4.5° | 0.0° |
| S1 | C13 | C18 | H18 | 4.3° | 0.0° |
| C13 | S1 | N1 | H1 | 152.2° | 114.9° |
| O1 | S1 | C13 | C14 | 133.1° | 23.6° |
| O1 | S1 | C13 | C18 | 49.6° | 156.5° |
| O1 | S1 | N1 | H1 | 36.1° | 131.5° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 1.8° | 0.0° |
| C14 | C15 | C16 | C17 | 0.8° | 0.0° |
| C14 | C15 | C16 | H16 | 179.2° | 180.0° |
| C16 | C15 | C14 | C13 | 0.6° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.0° | 0.1° |
| C16 | C15 | C14 | H14 | 179.4° | 180.0° |
| C15 | C16 | C17 | H17 | 179.0° | 180.0° |
| C14 | C13 | C18 | C17 | 1.6° | 0.1° |
| C13 | C14 | C15 | H15 | 179.4° | 179.7° |
| C14 | C13 | C18 | H18 | 178.4° | 180.0° |
| C13 | C18 | C17 | C16 | 0.2° | 0.1° |
| C13 | C18 | C17 | H18 | 180.0° | 180.0° |
| C18 | C13 | C14 | H14 | 178.2° | 180.0° |
| C13 | C18 | C17 | H17 | 179.8° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C17 | C16 | C15 | H15 | 179.2° | 179.7° |
| C16 | C17 | C18 | H18 | 179.8° | 179.9° |
| C18 | C17 | C16 | H16 | 179.0° | 180.0° |
| H3 | C3 | C2 | H2 | 0.6° | 0.0° |
| H11A | C11 | C19 | H19C | 59.6° | 60.0° |
| H11A | C11 | C19 | H19A | 179.7° | 179.9° |
| H11A | C11 | C19 | H19B | 60.3° | 60.0° |
| H11B | C11 | C19 | H19C | 59.7° | 60.0° |
| H11B | C11 | C19 | H19A | 60.3° | 60.0° |
| H11B | C11 | C19 | H19B | 179.7° | 179.9° |
| H12B | C12 | N1 | H1 | 68.7° | 135.1° |
| H12A | C12 | N1 | H1 | 50.7° | 105.0° |
| H15 | C15 | C14 | H14 | 0.6° | 0.3° |
| H15 | C15 | C16 | H16 | 0.8° | 0.3° |
| H10A | C10 | H10C | H10B | 119.9° | 120.0° |
| H16 | C16 | C17 | H17 | 1.0° | 0.1° |
| H17 | C17 | C18 | H18 | 0.2° | 0.0° |
| H19C | C19 | H19A | H19B | 120.0° | 120.0° |
