OEO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C17 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | C16 | sing | 1.33Å | 1.34Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.36Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.42Å | Aromatic |
| C18 | C23 | sing | 1.42Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.36Å | 1.37Å | Aromatic |
| C15 | C23 | sing | 1.41Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C23 | C22 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| O | C13 | doub | 1.21Å | 1.22Å | |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | N1 | sing | 1.35Å | 1.37Å | |
| S | C12 | sing | 1.76Å | 1.70Å | Aromatic |
| S | C11 | sing | 1.76Å | 1.73Å | Aromatic |
| C22 | C21 | sing | 1.36Å | 1.37Å | Aromatic |
| C12 | C9 | doub | 1.33Å | 1.37Å | Aromatic |
| N1 | C8 | sing | 1.46Å | 1.46Å | |
| N1 | C5 | sing | 1.40Å | 1.44Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | N | sing | 1.40Å | 1.39Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| N | C | sing | 1.47Å | 1.46Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | N2 | C16 | 117.6° | 122.8° |
| N2 | C17 | C18 | 123.9° | 119.9° |
| N2 | C17 | H7 | 118.1° | 120.1° |
| N2 | C16 | C15 | 125.3° | 121.9° |
| N2 | C16 | H14 | 117.4° | 119.1° |
| C17 | C18 | C19 | 123.5° | 122.1° |
| C17 | C18 | C23 | 117.4° | 118.6° |
| C18 | C17 | H7 | 118.1° | 120.1° |
| C16 | C15 | C23 | 117.2° | 118.6° |
| C16 | C15 | C14 | 121.8° | 120.7° |
| C15 | C16 | H14 | 117.3° | 119.0° |
| C19 | C18 | C23 | 119.2° | 119.3° |
| C18 | C19 | C20 | 120.5° | 119.5° |
| C18 | C19 | H13 | 119.7° | 120.2° |
| C18 | C23 | C15 | 118.7° | 118.2° |
| C18 | C23 | C22 | 118.0° | 119.6° |
| C19 | C20 | C21 | 120.6° | 121.0° |
| C19 | C20 | H8 | 119.7° | 119.5° |
| C20 | C19 | H13 | 119.8° | 120.2° |
| C23 | C15 | C14 | 121.0° | 120.7° |
| C15 | C23 | C22 | 123.3° | 122.2° |
| C15 | C14 | C13 | 112.7° | 109.5° |
| C15 | C14 | H11 | 108.7° | 109.4° |
| C15 | C14 | H12 | 108.7° | 109.4° |
| C23 | C22 | C21 | 121.0° | 119.5° |
| C23 | C22 | H10 | 119.5° | 120.3° |
| C14 | C13 | O | 120.2° | 120.0° |
| C14 | C13 | N1 | 118.0° | 120.0° |
| C13 | C14 | H11 | 108.7° | 109.5° |
| C13 | C14 | H12 | 108.7° | 109.5° |
| O | C13 | N1 | 121.8° | 120.0° |
| C20 | C21 | C22 | 120.7° | 121.1° |
| C21 | C20 | H8 | 119.7° | 119.4° |
| C20 | C21 | H9 | 119.7° | 119.5° |
| C13 | N1 | C8 | 117.8° | 120.0° |
| C13 | N1 | C5 | 124.1° | 120.0° |
| C12 | S | C11 | 91.5° | 91.0° |
| S | C12 | C9 | 112.6° | 109.6° |
| S | C12 | H15 | 123.7° | 125.2° |
| S | C11 | C10 | 111.3° | 109.6° |
| S | C11 | H16 | 124.4° | 125.2° |
| C22 | C21 | H9 | 119.7° | 119.5° |
| C21 | C22 | H10 | 119.5° | 120.3° |
| C12 | C9 | C8 | 122.3° | 122.5° |
| C12 | C9 | C10 | 111.7° | 115.0° |
| C9 | C12 | H15 | 123.7° | 125.2° |
| C8 | N1 | C5 | 118.0° | 120.0° |
| N1 | C8 | C9 | 112.9° | 109.4° |
| N1 | C8 | H4 | 108.6° | 109.5° |
| N1 | C8 | H5 | 108.6° | 109.5° |
| N1 | C5 | C6 | 120.5° | 120.0° |
| N1 | C5 | C4 | 120.0° | 120.0° |
| C8 | C9 | C10 | 126.0° | 122.5° |
| C9 | C8 | H4 | 108.6° | 109.5° |
| C9 | C8 | H5 | 108.6° | 109.4° |
| C9 | C10 | C11 | 112.9° | 114.9° |
| C9 | C10 | H6 | 123.5° | 122.6° |
| C11 | C10 | H6 | 123.6° | 122.5° |
| C10 | C11 | H16 | 124.3° | 125.2° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C6 | C5 | C4 | 119.2° | 120.0° |
| C5 | C6 | H2 | 119.7° | 120.0° |
| C6 | C7 | C2 | 120.9° | 120.0° |
| C7 | C6 | H2 | 119.8° | 120.0° |
| C6 | C7 | H3 | 119.6° | 120.0° |
| C5 | C4 | C3 | 120.5° | 120.0° |
| C5 | C4 | H1 | 119.8° | 120.0° |
| C7 | C2 | C3 | 118.0° | 120.0° |
| C7 | C2 | N | 120.9° | 120.0° |
| C2 | C7 | H3 | 119.6° | 120.0° |
| C4 | C3 | C2 | 120.9° | 120.0° |
| C3 | C4 | H1 | 119.7° | 120.0° |
| C4 | C3 | H17 | 119.6° | 120.0° |
| C3 | C2 | N | 121.0° | 120.0° |
| C2 | C3 | H17 | 119.5° | 120.0° |
| C2 | N | C1 | 120.1° | 120.0° |
| C2 | N | C | 120.9° | 120.0° |
| C1 | N | C | 112.0° | 120.0° |
| N | C1 | H18 | 109.5° | 109.4° |
| N | C1 | H19 | 109.5° | 109.5° |
| N | C1 | H20 | 109.5° | 109.4° |
| N | C | H21 | 109.5° | 109.4° |
| N | C | H22 | 109.5° | 109.5° |
| N | C | H23 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.4° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H18 | C1 | H19 | 109.4° | 109.5° |
| H18 | C1 | H20 | 109.5° | 109.5° |
| H19 | C1 | H20 | 109.5° | 109.4° |
| H21 | C | H22 | 109.5° | 109.5° |
| H21 | C | H23 | 109.5° | 109.4° |
| H22 | C | H23 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C17 | C18 | H7 | 180.0° | 179.4° |
| C17 | N2 | C16 | C15 | 0.5° | 0.5° |
| N2 | C17 | C18 | C19 | 178.0° | 179.5° |
| N2 | C17 | C18 | C23 | 1.2° | 0.5° |
| C17 | N2 | C16 | H14 | 179.5° | 180.0° |
| C16 | N2 | C17 | C18 | 0.5° | 0.8° |
| N2 | C16 | C15 | H14 | 180.0° | 179.5° |
| N2 | C16 | C15 | C23 | 0.7° | 0.0° |
| N2 | C16 | C15 | C14 | 179.8° | 179.8° |
| C16 | N2 | C17 | H7 | 179.5° | 179.8° |
| C17 | C18 | C19 | C23 | 179.2° | 180.0° |
| C17 | C18 | C19 | C20 | 179.7° | 179.9° |
| C17 | C18 | C23 | C15 | 1.0° | 0.0° |
| C17 | C18 | C23 | C22 | 179.6° | 179.9° |
| C17 | C18 | C19 | H13 | 0.3° | 0.0° |
| C16 | C15 | C23 | C18 | 0.1° | 0.2° |
| C16 | C15 | C23 | C14 | 179.5° | 179.8° |
| C16 | C15 | C23 | C22 | 179.5° | 179.7° |
| C16 | C15 | C14 | C13 | 98.4° | 95.2° |
| C16 | C15 | C14 | H11 | 141.1° | 144.7° |
| C16 | C15 | C14 | H12 | 22.0° | 24.7° |
| C18 | C19 | C20 | H13 | 180.0° | 180.0° |
| C19 | C18 | C23 | C15 | 178.3° | 179.9° |
| C19 | C18 | C23 | C22 | 1.2° | 0.0° |
| C18 | C19 | C20 | C21 | 0.7° | 0.0° |
| C19 | C18 | C17 | H7 | 2.0° | 0.0° |
| C18 | C19 | C20 | H8 | 179.3° | 180.0° |
| C23 | C18 | C19 | C20 | 0.4° | 0.0° |
| C18 | C23 | C15 | C22 | 179.4° | 179.9° |
| C18 | C23 | C15 | C14 | 179.4° | 180.0° |
| C18 | C23 | C22 | C21 | 0.8° | 0.0° |
| C23 | C18 | C17 | H7 | 178.8° | 180.0° |
| C18 | C23 | C22 | H10 | 179.2° | 180.0° |
| C23 | C18 | C19 | H13 | 179.6° | 180.0° |
| C19 | C20 | C21 | H8 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 1.1° | 0.0° |
| C19 | C20 | C21 | H9 | 179.0° | 180.0° |
| C23 | C15 | C14 | C13 | 81.1° | 85.0° |
| C15 | C23 | C22 | C21 | 178.6° | 179.9° |
| C15 | C23 | C22 | H10 | 1.4° | 0.1° |
| C23 | C15 | C14 | H11 | 39.4° | 35.0° |
| C23 | C15 | C14 | H12 | 158.5° | 155.0° |
| C23 | C15 | C16 | H14 | 179.3° | 179.5° |
| C14 | C15 | C23 | C22 | 0.0° | 0.1° |
| C15 | C14 | C13 | H11 | 120.5° | 120.0° |
| C15 | C14 | C13 | H12 | 120.5° | 119.9° |
| C15 | C14 | C13 | O | 23.9° | 4.6° |
| C15 | C14 | C13 | N1 | 156.9° | 175.4° |
| C15 | C14 | H11 | H12 | 118.6° | 119.9° |
| C14 | C15 | C16 | H14 | 0.2° | 0.3° |
| C23 | C22 | C21 | C20 | 0.3° | 0.0° |
| C23 | C22 | C21 | H10 | 180.0° | 180.0° |
| C23 | C22 | C21 | H9 | 179.7° | 180.0° |
| C14 | C13 | O | N1 | 179.2° | 180.0° |
| C14 | C13 | N1 | C8 | 176.1° | 6.3° |
| C14 | C13 | N1 | C5 | 2.3° | 173.4° |
| C13 | C14 | H11 | H12 | 118.5° | 120.0° |
| O | C13 | N1 | C8 | 3.1° | 173.7° |
| O | C13 | N1 | C5 | 178.4° | 6.7° |
| O | C13 | C14 | H11 | 144.3° | 124.6° |
| O | C13 | C14 | H12 | 96.6° | 115.4° |
| C20 | C21 | C22 | H9 | 180.0° | 180.0° |
| C20 | C21 | C22 | H10 | 179.7° | 180.0° |
| C21 | C20 | C19 | H13 | 179.3° | 180.0° |
| C13 | N1 | C8 | C5 | 178.6° | 179.6° |
| C13 | N1 | C8 | C9 | 89.5° | 86.6° |
| C13 | N1 | C5 | C6 | 84.0° | 172.4° |
| C13 | N1 | C5 | C4 | 102.8° | 7.6° |
| C13 | N1 | C8 | H4 | 31.0° | 153.4° |
| C13 | N1 | C8 | H5 | 149.9° | 33.4° |
| N1 | C13 | C14 | H11 | 36.4° | 55.4° |
| N1 | C13 | C14 | H12 | 82.7° | 64.7° |
| S | C12 | C9 | H15 | 180.0° | 179.9° |
| S | C12 | C9 | C8 | 176.5° | 180.0° |
| S | C12 | C9 | C10 | 0.8° | 0.0° |
| C12 | S | C11 | C10 | 0.2° | 0.3° |
| C12 | S | C11 | H16 | 179.8° | 180.0° |
| C11 | S | C12 | C9 | 0.5° | 0.2° |
| S | C11 | C10 | C9 | 0.2° | 0.4° |
| S | C11 | C10 | H16 | 180.0° | 179.7° |
| S | C11 | C10 | H6 | 179.8° | 179.9° |
| C11 | S | C12 | H15 | 179.5° | 179.9° |
| C22 | C21 | C20 | H8 | 178.9° | 180.0° |
| C12 | C9 | C8 | N1 | 9.7° | 96.0° |
| C12 | C9 | C8 | C10 | 176.9° | 179.9° |
| C12 | C9 | C10 | C11 | 0.6° | 0.3° |
| C12 | C9 | C8 | H4 | 110.8° | 144.0° |
| C12 | C9 | C8 | H5 | 130.2° | 24.0° |
| C12 | C9 | C10 | H6 | 179.4° | 179.9° |
| N1 | C8 | C9 | H4 | 120.5° | 120.0° |
| N1 | C8 | C9 | H5 | 120.5° | 120.0° |
| N1 | C8 | C9 | C10 | 167.2° | 84.0° |
| C8 | N1 | C5 | C6 | 94.5° | 7.9° |
| C8 | N1 | C5 | C4 | 78.7° | 172.1° |
| N1 | C8 | H4 | H5 | 118.4° | 120.1° |
| C5 | N1 | C8 | C9 | 89.1° | 93.8° |
| N1 | C5 | C6 | C4 | 173.3° | 180.0° |
| N1 | C5 | C6 | C7 | 171.6° | 180.0° |
| N1 | C5 | C4 | C3 | 171.3° | 180.0° |
| N1 | C5 | C4 | H1 | 8.8° | 0.3° |
| N1 | C5 | C6 | H2 | 8.4° | 0.0° |
| C5 | N1 | C8 | H4 | 150.4° | 26.2° |
| C5 | N1 | C8 | H5 | 31.5° | 146.3° |
| C8 | C9 | C10 | C11 | 176.5° | 179.8° |
| C9 | C8 | H4 | H5 | 118.4° | 120.0° |
| C8 | C9 | C10 | H6 | 3.5° | 0.1° |
| C8 | C9 | C12 | H15 | 3.5° | 0.0° |
| C9 | C10 | C11 | H6 | 180.0° | 179.7° |
| C10 | C9 | C8 | H4 | 72.3° | 35.9° |
| C10 | C9 | C8 | H5 | 46.7° | 156.0° |
| C10 | C9 | C12 | H15 | 179.2° | 179.9° |
| C9 | C10 | C11 | H16 | 179.8° | 179.9° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.3° | 0.0° |
| C6 | C5 | C4 | C3 | 2.1° | 0.0° |
| C6 | C5 | C4 | H1 | 177.9° | 179.7° |
| C5 | C6 | C7 | H3 | 179.7° | 179.9° |
| C7 | C6 | C5 | C4 | 1.6° | 0.0° |
| C6 | C7 | C2 | H3 | 180.0° | 179.9° |
| C6 | C7 | C2 | C3 | 1.9° | 0.1° |
| C6 | C7 | C2 | N | 175.9° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.5° | 0.1° |
| C4 | C5 | C6 | H2 | 178.4° | 180.0° |
| C5 | C4 | C3 | H17 | 179.5° | 179.8° |
| C7 | C2 | C3 | C4 | 1.5° | 0.1° |
| C7 | C2 | C3 | N | 177.8° | 179.9° |
| C7 | C2 | N | C1 | 30.5° | 5.2° |
| C7 | C2 | N | C | 178.8° | 174.7° |
| C2 | C7 | C6 | H2 | 179.6° | 180.0° |
| C7 | C2 | C3 | H17 | 178.5° | 179.7° |
| C4 | C3 | C2 | H17 | 180.0° | 179.8° |
| C4 | C3 | C2 | N | 176.3° | 180.0° |
| C3 | C2 | N | C1 | 147.3° | 174.7° |
| C3 | C2 | N | C | 1.1° | 5.4° |
| C2 | C3 | C4 | H1 | 179.5° | 179.7° |
| C3 | C2 | C7 | H3 | 178.1° | 180.0° |
| C2 | N | C1 | C | 151.0° | 179.9° |
| N | C2 | C7 | H3 | 4.0° | 0.1° |
| N | C2 | C3 | H17 | 3.7° | 0.2° |
| C2 | N | C1 | H18 | 180.0° | 90.0° |
| C2 | N | C1 | H19 | 60.0° | 149.9° |
| C2 | N | C1 | H20 | 60.0° | 30.0° |
| C2 | N | C | H21 | 180.0° | 5.2° |
| C2 | N | C | H22 | 60.0° | 125.2° |
| C2 | N | C | H23 | 60.0° | 114.7° |
| N | C1 | H18 | H19 | 120.0° | 120.1° |
| N | C1 | H18 | H20 | 120.0° | 119.9° |
| N | C1 | H19 | H20 | 120.0° | 120.0° |
| C1 | N | C | H21 | 29.4° | 174.7° |
| C1 | N | C | H22 | 90.7° | 54.7° |
| C1 | N | C | H23 | 149.4° | 65.3° |
| C | N | C1 | H18 | 29.1° | 90.1° |
| C | N | C1 | H19 | 149.0° | 30.0° |
| C | N | C1 | H20 | 91.0° | 149.9° |
| N | C | H21 | H22 | 120.0° | 120.0° |
| N | C | H21 | H23 | 120.0° | 120.0° |
| N | C | H22 | H23 | 120.0° | 120.0° |
| H1 | C4 | C3 | H17 | 0.5° | 0.1° |
| H2 | C6 | C7 | H3 | 0.3° | 0.1° |
| H6 | C10 | C11 | H16 | 0.2° | 0.2° |
| H8 | C20 | C21 | H9 | 1.0° | 0.0° |
| H8 | C20 | C19 | H13 | 0.7° | 0.0° |
| H9 | C21 | C22 | H10 | 0.3° | 0.0° |
| H18 | C1 | H19 | H20 | 120.0° | 120.0° |
| H21 | C | H22 | H23 | 120.0° | 120.0° |
