OE4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.36Å | Aromatic |
| C11 | N9 | sing | 1.35Å | 1.38Å | |
| C11 | N12 | sing | 1.35Å | 1.37Å | |
| C11 | O13 | doub | 1.22Å | 1.23Å | |
| C14 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | N12 | sing | 1.40Å | 1.43Å | |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C20 | sing | 1.51Å | 1.53Å | |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | N21 | sing | 1.46Å | 1.45Å | |
| C22 | C23 | sing | 1.48Å | 1.50Å | |
| C22 | N21 | sing | 1.35Å | 1.36Å | |
| C22 | O31 | doub | 1.21Å | 1.22Å | |
| C23 | C24 | doub | 1.41Å | 1.40Å | Aromatic |
| C23 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.48Å | 1.51Å | |
| C24 | C29 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | N21 | sing | 1.34Å | 1.36Å | |
| C25 | O30 | doub | 1.21Å | 1.22Å | |
| C26 | C27 | doub | 1.39Å | 1.41Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | C29 | doub | 1.39Å | 1.41Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.55Å | |
| C7 | C8 | sing | 1.54Å | 1.56Å | |
| C7 | C10 | sing | 1.54Å | 1.55Å | |
| C8 | N9 | sing | 1.48Å | 1.45Å | |
| N9 | C10 | sing | 1.48Å | 1.44Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.08Å | 1.08Å | |
| C28 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| N12 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.8° | 119.1° |
| C1 | C2 | N3 | 119.7° | 120.8° |
| C2 | C1 | H1 | 120.1° | 120.4° |
| C1 | C2 | H2 | 120.2° | 119.6° |
| C1 | C6 | C5 | 120.7° | 118.5° |
| C6 | C1 | H1 | 120.1° | 120.4° |
| C1 | C6 | H14 | 119.6° | 120.8° |
| C2 | N3 | C4 | 121.4° | 121.7° |
| N3 | C2 | H2 | 120.1° | 119.6° |
| N9 | C11 | N12 | 120.8° | 120.1° |
| N9 | C11 | O13 | 117.6° | 120.0° |
| C11 | N9 | C8 | 127.5° | 134.5° |
| C11 | N9 | C10 | 125.9° | 134.4° |
| N12 | C11 | O13 | 121.6° | 120.0° |
| C11 | N12 | C14 | 130.2° | 120.0° |
| C11 | N12 | H20 | 114.9° | 120.0° |
| C15 | C14 | C19 | 118.0° | 119.8° |
| C15 | C14 | N12 | 116.8° | 120.1° |
| C14 | C15 | C16 | 120.5° | 120.0° |
| C14 | C15 | H3 | 119.8° | 120.0° |
| C19 | C14 | N12 | 124.0° | 120.1° |
| C14 | C19 | C18 | 121.5° | 119.9° |
| C14 | C19 | H6 | 119.2° | 120.0° |
| C14 | N12 | H20 | 114.9° | 120.0° |
| C15 | C16 | C17 | 120.6° | 120.1° |
| C16 | C15 | H3 | 119.8° | 120.0° |
| C15 | C16 | H4 | 119.7° | 120.0° |
| C16 | C17 | C18 | 119.7° | 120.1° |
| C16 | C17 | C20 | 119.3° | 119.9° |
| C17 | C16 | H4 | 119.7° | 120.0° |
| C18 | C17 | C20 | 120.8° | 120.0° |
| C17 | C18 | C19 | 119.5° | 120.1° |
| C17 | C18 | H5 | 120.3° | 120.0° |
| C17 | C20 | N21 | 113.7° | 109.5° |
| C17 | C20 | H7 | 108.4° | 109.5° |
| C17 | C20 | H8 | 108.4° | 109.5° |
| C19 | C18 | H5 | 120.2° | 119.9° |
| C18 | C19 | H6 | 119.3° | 120.1° |
| C20 | N21 | C22 | 124.8° | 124.5° |
| C20 | N21 | C25 | 124.8° | 124.5° |
| N21 | C20 | H7 | 108.4° | 109.5° |
| N21 | C20 | H8 | 108.4° | 109.5° |
| C23 | C22 | N21 | 109.5° | 108.6° |
| C23 | C22 | O31 | 121.5° | 125.7° |
| C22 | C23 | C24 | 105.9° | 105.9° |
| C22 | C23 | C26 | 131.9° | 134.3° |
| N21 | C22 | O31 | 128.9° | 125.7° |
| C22 | N21 | C25 | 109.6° | 111.1° |
| C24 | C23 | C26 | 122.2° | 119.8° |
| C23 | C24 | C25 | 105.9° | 105.8° |
| C23 | C24 | C29 | 121.5° | 119.9° |
| C23 | C26 | C27 | 116.8° | 119.7° |
| C23 | C26 | H9 | 121.6° | 120.2° |
| C25 | C24 | C29 | 132.5° | 134.3° |
| C24 | C25 | N21 | 109.0° | 108.6° |
| C24 | C25 | O30 | 122.4° | 125.7° |
| C24 | C29 | C28 | 116.7° | 119.7° |
| C24 | C29 | H12 | 121.6° | 120.2° |
| N21 | C25 | O30 | 128.6° | 125.7° |
| C26 | C27 | C28 | 121.1° | 120.5° |
| C27 | C26 | H9 | 121.6° | 120.1° |
| C26 | C27 | H10 | 119.5° | 119.8° |
| C27 | C28 | C29 | 121.7° | 120.4° |
| C28 | C27 | H10 | 119.5° | 119.7° |
| C27 | C28 | H11 | 119.1° | 119.8° |
| C29 | C28 | H11 | 119.2° | 119.8° |
| C28 | C29 | H12 | 121.7° | 120.1° |
| N3 | C4 | C5 | 121.7° | 120.8° |
| N3 | C4 | H13 | 119.2° | 119.7° |
| C4 | C5 | C6 | 116.8° | 119.1° |
| C4 | C5 | C7 | 121.3° | 120.4° |
| C5 | C4 | H13 | 119.2° | 119.6° |
| C6 | C5 | C7 | 121.6° | 120.5° |
| C5 | C6 | H14 | 119.7° | 120.8° |
| C5 | C7 | C8 | 123.7° | 113.7° |
| C5 | C7 | C10 | 120.8° | 113.8° |
| C5 | C7 | H15 | 104.9° | 113.0° |
| C8 | C7 | C10 | 95.8° | 86.3° |
| C7 | C8 | N9 | 78.2° | 86.1° |
| C8 | C7 | H15 | 104.7° | 113.7° |
| C7 | C8 | H16 | 116.6° | 113.8° |
| C7 | C8 | H17 | 116.6° | 113.8° |
| C7 | C10 | N9 | 78.8° | 86.1° |
| C10 | C7 | H15 | 104.9° | 113.8° |
| C7 | C10 | H18 | 116.5° | 113.7° |
| C7 | C10 | H19 | 116.5° | 113.8° |
| C8 | N9 | C10 | 106.3° | 91.0° |
| N9 | C8 | H16 | 116.6° | 113.8° |
| N9 | C8 | H17 | 116.7° | 113.7° |
| N9 | C10 | H18 | 116.5° | 113.7° |
| N9 | C10 | H19 | 116.5° | 113.8° |
| H7 | C20 | H8 | 109.5° | 109.4° |
| H16 | C8 | H17 | 109.5° | 113.0° |
| H18 | C10 | H19 | 109.5° | 113.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | N3 | H2 | 180.0° | 180.0° |
| C1 | C2 | N3 | C4 | 1.2° | 0.0° |
| C2 | C1 | C6 | C5 | 1.8° | 0.0° |
| C2 | C1 | C6 | H14 | 178.2° | 180.0° |
| C6 | C1 | C2 | N3 | 1.2° | 0.0° |
| C1 | C6 | C5 | C4 | 2.3° | 0.0° |
| C1 | C6 | C5 | H14 | 180.0° | 180.0° |
| C1 | C6 | C5 | C7 | 175.5° | 180.0° |
| C6 | C1 | C2 | H2 | 178.7° | 180.0° |
| C2 | N3 | C4 | C5 | 1.8° | 0.1° |
| N3 | C2 | C1 | H1 | 178.7° | 179.7° |
| C2 | N3 | C4 | H13 | 178.2° | 179.9° |
| N9 | C11 | N12 | O13 | 177.9° | 180.0° |
| N9 | C11 | N12 | C14 | 169.8° | 175.4° |
| C11 | N9 | C8 | C7 | 167.3° | 155.3° |
| C11 | N9 | C10 | C7 | 167.4° | 155.3° |
| C11 | N9 | C8 | C10 | 175.0° | 179.9° |
| C11 | N9 | C8 | H16 | 78.6° | 41.0° |
| C11 | N9 | C8 | H17 | 53.3° | 90.4° |
| C11 | N9 | C10 | H18 | 53.2° | 90.4° |
| C11 | N9 | C10 | H19 | 78.4° | 40.9° |
| N9 | C11 | N12 | H20 | 10.2° | 4.5° |
| C11 | N12 | C14 | C15 | 157.1° | 35.1° |
| C11 | N12 | C14 | C19 | 9.8° | 145.1° |
| C11 | N12 | C14 | H20 | 180.0° | 179.9° |
| N12 | C11 | N9 | C8 | 7.3° | 180.0° |
| N12 | C11 | N9 | C10 | 178.7° | 0.1° |
| O13 | C11 | N12 | C14 | 12.3° | 4.6° |
| O13 | C11 | N9 | C8 | 174.7° | 0.1° |
| O13 | C11 | N9 | C10 | 0.7° | 179.9° |
| O13 | C11 | N12 | H20 | 167.7° | 175.4° |
| C15 | C14 | C19 | N12 | 166.8° | 179.7° |
| C14 | C15 | C16 | H3 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.0° | 0.0° |
| C15 | C14 | C19 | C18 | 5.6° | 0.0° |
| C14 | C15 | C16 | H4 | 179.0° | 180.0° |
| C15 | C14 | C19 | H6 | 174.4° | 179.9° |
| C15 | C14 | N12 | H20 | 22.9° | 144.9° |
| C19 | C14 | C15 | C16 | 5.3° | 0.0° |
| C14 | C19 | C18 | C17 | 1.5° | 0.0° |
| C14 | C19 | C18 | H6 | 180.0° | 179.9° |
| C19 | C14 | C15 | H3 | 174.7° | 180.0° |
| C14 | C19 | C18 | H5 | 178.5° | 180.0° |
| C19 | C14 | N12 | H20 | 170.2° | 34.8° |
| N12 | C14 | C15 | C16 | 173.0° | 179.7° |
| N12 | C14 | C19 | C18 | 172.3° | 179.7° |
| N12 | C14 | C15 | H3 | 7.0° | 0.3° |
| N12 | C14 | C19 | H6 | 7.7° | 0.2° |
| C15 | C16 | C17 | H4 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 3.3° | 0.0° |
| C15 | C16 | C17 | C20 | 177.5° | 180.0° |
| C16 | C17 | C18 | C20 | 174.1° | 180.0° |
| C16 | C17 | C18 | C19 | 3.0° | 0.0° |
| C16 | C17 | C20 | N21 | 95.8° | 90.0° |
| C17 | C16 | C15 | H3 | 179.0° | 180.0° |
| C16 | C17 | C18 | H5 | 177.0° | 180.0° |
| C16 | C17 | C20 | H7 | 24.8° | 150.0° |
| C16 | C17 | C20 | H8 | 143.6° | 30.0° |
| C17 | C18 | C19 | H5 | 180.0° | 180.0° |
| C18 | C17 | C20 | N21 | 90.1° | 90.0° |
| C18 | C17 | C16 | H4 | 176.7° | 180.0° |
| C17 | C18 | C19 | H6 | 178.5° | 179.9° |
| C18 | C17 | C20 | H7 | 149.4° | 30.0° |
| C18 | C17 | C20 | H8 | 30.6° | 150.0° |
| C20 | C17 | C18 | C19 | 177.1° | 180.0° |
| C17 | C20 | N21 | H7 | 120.6° | 120.0° |
| C17 | C20 | N21 | H8 | 120.6° | 120.0° |
| C17 | C20 | N21 | C22 | 93.1° | 90.0° |
| C17 | C20 | N21 | C25 | 98.3° | 90.1° |
| C20 | C17 | C16 | H4 | 2.5° | 0.0° |
| C20 | C17 | C18 | H5 | 2.9° | 0.0° |
| C17 | C20 | H7 | H8 | 118.1° | 120.0° |
| C20 | N21 | C22 | C23 | 173.9° | 180.0° |
| C20 | N21 | C22 | C25 | 170.0° | 180.0° |
| C20 | N21 | C22 | O31 | 10.0° | 0.3° |
| C20 | N21 | C25 | C24 | 173.3° | 180.0° |
| C20 | N21 | C25 | O30 | 7.7° | 0.1° |
| N21 | C20 | H7 | H8 | 118.1° | 120.0° |
| C23 | C22 | N21 | O31 | 176.1° | 179.7° |
| C22 | C23 | C24 | C26 | 178.9° | 179.9° |
| C22 | C23 | C24 | C25 | 0.8° | 0.1° |
| C22 | C23 | C24 | C29 | 179.0° | 180.0° |
| C23 | C22 | N21 | C25 | 3.8° | 0.0° |
| C22 | C23 | C26 | C27 | 179.3° | 180.0° |
| C22 | C23 | C26 | H9 | 0.7° | 0.1° |
| N21 | C22 | C23 | C24 | 2.8° | 0.1° |
| N21 | C22 | C23 | C26 | 175.9° | 180.0° |
| C22 | N21 | C25 | C24 | 3.3° | 0.0° |
| C22 | N21 | C25 | O30 | 177.7° | 179.9° |
| C22 | N21 | C20 | H7 | 27.5° | 30.0° |
| C22 | N21 | C20 | H8 | 146.3° | 150.0° |
| O31 | C22 | C23 | C24 | 179.3° | 179.7° |
| O31 | C22 | C23 | C26 | 0.5° | 0.3° |
| O31 | C22 | N21 | C25 | 179.9° | 179.7° |
| C23 | C24 | C25 | C29 | 179.7° | 179.9° |
| C23 | C24 | C25 | N21 | 1.5° | 0.1° |
| C23 | C24 | C25 | O30 | 179.5° | 180.0° |
| C24 | C23 | C26 | C27 | 2.1° | 0.1° |
| C23 | C24 | C29 | C28 | 0.7° | 0.1° |
| C24 | C23 | C26 | H9 | 177.9° | 180.0° |
| C23 | C24 | C29 | H12 | 179.3° | 180.0° |
| C26 | C23 | C24 | C25 | 178.1° | 180.0° |
| C26 | C23 | C24 | C29 | 2.1° | 0.1° |
| C23 | C26 | C27 | H9 | 180.0° | 180.0° |
| C23 | C26 | C27 | C28 | 0.7° | 0.0° |
| C23 | C26 | C27 | H10 | 179.3° | 180.0° |
| C24 | C25 | N21 | O30 | 179.0° | 179.9° |
| C25 | C24 | C29 | C28 | 179.6° | 180.0° |
| C25 | C24 | C29 | H12 | 0.3° | 0.1° |
| C29 | C24 | C25 | N21 | 178.8° | 179.9° |
| C29 | C24 | C25 | O30 | 0.2° | 0.2° |
| C24 | C29 | C28 | C27 | 0.7° | 0.1° |
| C24 | C29 | C28 | H12 | 180.0° | 179.9° |
| C24 | C29 | C28 | H11 | 179.3° | 179.9° |
| C25 | N21 | C20 | H7 | 141.1° | 149.9° |
| C25 | N21 | C20 | H8 | 22.3° | 30.0° |
| C26 | C27 | C28 | H10 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.6° | 0.1° |
| C26 | C27 | C28 | H11 | 179.4° | 180.0° |
| C27 | C28 | C29 | H11 | 180.0° | 180.0° |
| C28 | C27 | C26 | H9 | 179.3° | 180.0° |
| C27 | C28 | C29 | H12 | 179.3° | 180.0° |
| C29 | C28 | C27 | H10 | 179.3° | 180.0° |
| N3 | C4 | C5 | H13 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 2.3° | 0.0° |
| N3 | C4 | C5 | C7 | 175.5° | 180.0° |
| C4 | N3 | C2 | H2 | 178.8° | 180.0° |
| C4 | C5 | C6 | C7 | 173.2° | 180.0° |
| C4 | C5 | C7 | C8 | 155.2° | 60.0° |
| C4 | C5 | C7 | C10 | 32.6° | 36.7° |
| C4 | C5 | C6 | H14 | 177.7° | 179.9° |
| C4 | C5 | C7 | H15 | 85.3° | 168.4° |
| C6 | C5 | C7 | C8 | 31.9° | 119.9° |
| C6 | C5 | C7 | C10 | 154.5° | 143.3° |
| C5 | C6 | C1 | H1 | 178.1° | 179.7° |
| C6 | C5 | C4 | H13 | 177.7° | 179.9° |
| C6 | C5 | C7 | H15 | 87.7° | 11.6° |
| C5 | C7 | C8 | C10 | 133.3° | 114.4° |
| C5 | C7 | C8 | H15 | 119.6° | 131.2° |
| C5 | C7 | C10 | H15 | 117.8° | 131.4° |
| C5 | C7 | C8 | N9 | 126.5° | 138.0° |
| C5 | C7 | C10 | N9 | 128.4° | 137.9° |
| C7 | C5 | C4 | H13 | 4.5° | 0.0° |
| C7 | C5 | C6 | H14 | 4.5° | 0.0° |
| C5 | C7 | C8 | H16 | 119.4° | 107.7° |
| C5 | C7 | C8 | H17 | 12.5° | 23.7° |
| C5 | C7 | C10 | H18 | 14.2° | 23.7° |
| C5 | C7 | C10 | H19 | 117.4° | 107.7° |
| C8 | C7 | C10 | H15 | 106.9° | 114.3° |
| C7 | C8 | N9 | H16 | 114.0° | 114.4° |
| C7 | C8 | N9 | H17 | 114.0° | 114.3° |
| C8 | C7 | C10 | N9 | 6.8° | 23.6° |
| C7 | C8 | H16 | H17 | 135.1° | 131.8° |
| C8 | C7 | C10 | H18 | 121.0° | 90.7° |
| C8 | C7 | C10 | H19 | 107.4° | 137.9° |
| C7 | C10 | N9 | H18 | 114.2° | 114.3° |
| C7 | C10 | N9 | H19 | 114.2° | 114.4° |
| C10 | C7 | C8 | H16 | 107.2° | 137.9° |
| C10 | C7 | C8 | H17 | 120.9° | 90.7° |
| C7 | C10 | H18 | H19 | 134.8° | 131.8° |
| N9 | C8 | C7 | H15 | 113.9° | 90.9° |
| N9 | C8 | H16 | H17 | 135.2° | 131.7° |
| C8 | N9 | C10 | H18 | 121.8° | 89.7° |
| C8 | N9 | C10 | H19 | 106.5° | 139.0° |
| N9 | C10 | C7 | H15 | 113.8° | 90.7° |
| C10 | N9 | C8 | H16 | 106.4° | 138.9° |
| C10 | N9 | C8 | H17 | 121.6° | 89.7° |
| N9 | C10 | H18 | H19 | 134.8° | 131.7° |
| H1 | C1 | C2 | H2 | 1.3° | 0.3° |
| H1 | C1 | C6 | H14 | 1.8° | 0.3° |
| H3 | C15 | C16 | H4 | 1.0° | 0.0° |
| H5 | C18 | C19 | H6 | 1.5° | 0.1° |
| H9 | C26 | C27 | H10 | 0.7° | 0.0° |
| H10 | C27 | C28 | H11 | 0.7° | 0.0° |
| H11 | C28 | C29 | H12 | 0.7° | 0.0° |
| H15 | C7 | C8 | H16 | 0.2° | 23.5° |
| H15 | C7 | C8 | H17 | 132.1° | 154.9° |
| H15 | C7 | C10 | H18 | 132.0° | 155.1° |
| H15 | C7 | C10 | H19 | 0.4° | 23.6° |
