OEJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C4 | sing | 1.37Å | 1.38Å | |
| N1 | C4 | doub | 1.31Å | 1.30Å | |
| N1 | C1 | sing | 1.34Å | 1.39Å | |
| C4 | N2 | sing | 1.36Å | 1.40Å | |
| N3 | C1 | sing | 1.36Å | 1.37Å | Aromatic |
| N3 | C6 | sing | 1.37Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.37Å | Aromatic |
| O2 | C14 | doub | 1.22Å | 1.23Å | |
| N2 | C3 | sing | 1.35Å | 1.35Å | |
| C6 | C5 | doub | 1.34Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.48Å | |
| C2 | C5 | sing | 1.46Å | 1.44Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| O4 | C21 | doub | 1.22Å | 1.23Å | |
| C3 | O1 | doub | 1.22Å | 1.23Å | |
| C14 | C11 | sing | 1.48Å | 1.51Å | |
| C14 | N5 | sing | 1.35Å | 1.35Å | |
| C5 | C7 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C21 | O3 | sing | 1.35Å | 1.37Å | |
| C21 | C20 | sing | 1.48Å | 1.51Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | doub | 1.40Å | 1.42Å | Aromatic |
| C20 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
| N5 | C15 | sing | 1.39Å | 1.43Å | |
| C19 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C22 | sing | 1.48Å | 1.51Å | |
| O5 | C22 | doub | 1.21Å | 1.23Å | |
| C22 | O6 | sing | 1.35Å | 1.36Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| O3 | H16 | sing | 0.97Å | 0.95Å | |
| O6 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C4 | N1 | 124.0° | 118.9° |
| N4 | C4 | N2 | 111.7° | 118.9° |
| C4 | N4 | H13 | 120.0° | 120.0° |
| C4 | N4 | H14 | 120.0° | 120.0° |
| C4 | N1 | C1 | 114.6° | 121.2° |
| N1 | C4 | N2 | 124.3° | 122.2° |
| N1 | C1 | N3 | 125.3° | 133.6° |
| N1 | C1 | C2 | 126.6° | 119.2° |
| C4 | N2 | C3 | 122.7° | 120.2° |
| C4 | N2 | H11 | 118.7° | 119.9° |
| C1 | N3 | C6 | 109.3° | 110.0° |
| N3 | C1 | C2 | 108.1° | 107.3° |
| C1 | N3 | H12 | 125.3° | 125.0° |
| N3 | C6 | C5 | 108.5° | 109.7° |
| N3 | C6 | H2 | 125.7° | 125.1° |
| C6 | N3 | H12 | 125.4° | 125.0° |
| C1 | C2 | C3 | 116.6° | 119.1° |
| C1 | C2 | C5 | 107.6° | 106.3° |
| O2 | C14 | C11 | 120.9° | 120.0° |
| O2 | C14 | N5 | 125.5° | 120.0° |
| N2 | C3 | C2 | 115.3° | 118.2° |
| N2 | C3 | O1 | 121.8° | 120.9° |
| C3 | N2 | H11 | 118.6° | 119.9° |
| C6 | C5 | C2 | 106.5° | 106.7° |
| C6 | C5 | C7 | 125.4° | 126.6° |
| C5 | C6 | H2 | 125.7° | 125.2° |
| C13 | C12 | C11 | 120.3° | 119.9° |
| C12 | C13 | C8 | 121.1° | 120.1° |
| C12 | C13 | H1 | 119.4° | 120.0° |
| C13 | C12 | H6 | 119.9° | 120.0° |
| C12 | C11 | C14 | 120.6° | 120.1° |
| C12 | C11 | C10 | 118.5° | 119.7° |
| C11 | C12 | H6 | 119.9° | 120.1° |
| C3 | C2 | C5 | 135.8° | 134.6° |
| C2 | C3 | O1 | 122.8° | 120.9° |
| C2 | C5 | C7 | 128.1° | 126.7° |
| C13 | C8 | C7 | 119.9° | 119.9° |
| C13 | C8 | C9 | 118.9° | 120.3° |
| C8 | C13 | H1 | 119.4° | 119.9° |
| O4 | C21 | O3 | 122.7° | 120.0° |
| O4 | C21 | C20 | 123.5° | 120.0° |
| C11 | C14 | N5 | 113.6° | 120.0° |
| C14 | C11 | C10 | 120.9° | 120.2° |
| C14 | N5 | C15 | 133.8° | 120.0° |
| C14 | N5 | H15 | 113.1° | 119.9° |
| C5 | C7 | C8 | 109.1° | 109.5° |
| C5 | C7 | H3 | 109.6° | 109.5° |
| C5 | C7 | H4 | 109.6° | 109.5° |
| C11 | C10 | C9 | 121.2° | 119.9° |
| C11 | C10 | H5 | 119.4° | 120.0° |
| O3 | C21 | C20 | 113.8° | 120.0° |
| C21 | O3 | H16 | 109.5° | 117.0° |
| C21 | C20 | C19 | 116.7° | 120.0° |
| C21 | C20 | C15 | 124.8° | 120.1° |
| C7 | C8 | C9 | 121.2° | 119.8° |
| C8 | C7 | H3 | 109.5° | 109.4° |
| C8 | C7 | H4 | 109.6° | 109.5° |
| C8 | C9 | C10 | 120.1° | 120.1° |
| C8 | C9 | H10 | 119.9° | 120.0° |
| C19 | C20 | C15 | 118.4° | 119.9° |
| C20 | C19 | C18 | 121.7° | 120.1° |
| C20 | C19 | H9 | 119.2° | 120.0° |
| C20 | C15 | N5 | 123.3° | 120.1° |
| C20 | C15 | C16 | 118.9° | 119.8° |
| N5 | C15 | C16 | 117.8° | 120.1° |
| C15 | N5 | H15 | 113.1° | 120.0° |
| C19 | C18 | C17 | 120.2° | 120.2° |
| C19 | C18 | H8 | 119.9° | 119.9° |
| C18 | C19 | H9 | 119.1° | 119.9° |
| C15 | C16 | C17 | 122.1° | 119.9° |
| C15 | C16 | H7 | 118.9° | 120.0° |
| C9 | C10 | H5 | 119.4° | 120.1° |
| C10 | C9 | H10 | 120.0° | 120.0° |
| C18 | C17 | C16 | 118.7° | 120.1° |
| C18 | C17 | C22 | 120.2° | 119.9° |
| C17 | C18 | H8 | 119.9° | 119.9° |
| C16 | C17 | C22 | 121.1° | 119.9° |
| C17 | C16 | H7 | 119.0° | 120.1° |
| C17 | C22 | O5 | 122.1° | 120.0° |
| C17 | C22 | O6 | 115.0° | 120.0° |
| O5 | C22 | O6 | 122.9° | 120.0° |
| C22 | O6 | H17 | 109.5° | 117.0° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H13 | N4 | H14 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C4 | N1 | N2 | 179.7° | 179.9° |
| N4 | C4 | N1 | C1 | 179.8° | 179.9° |
| N4 | C4 | N2 | C3 | 179.9° | 179.9° |
| N4 | C4 | N2 | H11 | 0.2° | 0.1° |
| C4 | N4 | H13 | H14 | 180.0° | 180.0° |
| C4 | N1 | C1 | N3 | 179.9° | 179.7° |
| C4 | N1 | C1 | C2 | 0.1° | 0.0° |
| N1 | C4 | N2 | C3 | 0.1° | 0.0° |
| N1 | C4 | N2 | H11 | 179.9° | 180.0° |
| N1 | C4 | N4 | H13 | 0.0° | 179.9° |
| N1 | C4 | N4 | H14 | 180.0° | 0.1° |
| C1 | N1 | C4 | N2 | 0.1° | 0.0° |
| N1 | C1 | N3 | C2 | 179.8° | 179.7° |
| N1 | C1 | N3 | C6 | 179.9° | 179.7° |
| N1 | C1 | C2 | C3 | 0.2° | 0.0° |
| N1 | C1 | C2 | C5 | 179.8° | 180.0° |
| N1 | C1 | N3 | H12 | 0.1° | 0.2° |
| C4 | N2 | C3 | H11 | 180.0° | 180.0° |
| C4 | N2 | C3 | C2 | 0.1° | 0.1° |
| C4 | N2 | C3 | O1 | 180.0° | 180.0° |
| N2 | C4 | N4 | H13 | 179.8° | 0.0° |
| N2 | C4 | N4 | H14 | 0.3° | 180.0° |
| C1 | N3 | C6 | H12 | 180.0° | 180.0° |
| C1 | N3 | C6 | C5 | 0.3° | 0.3° |
| N3 | C1 | C2 | C3 | 180.0° | 179.8° |
| N3 | C1 | C2 | C5 | 0.4° | 0.3° |
| C1 | N3 | C6 | H2 | 179.7° | 179.9° |
| C6 | N3 | C1 | C2 | 0.1° | 0.0° |
| N3 | C6 | C5 | H2 | 180.0° | 179.6° |
| N3 | C6 | C5 | C2 | 0.5° | 0.4° |
| N3 | C6 | C5 | C7 | 178.9° | 179.6° |
| C1 | C2 | C3 | N2 | 0.2° | 0.1° |
| C1 | C2 | C5 | C6 | 0.6° | 0.4° |
| C1 | C2 | C3 | C5 | 179.4° | 179.9° |
| C1 | C2 | C3 | O1 | 179.9° | 180.0° |
| C1 | C2 | C5 | C7 | 178.9° | 179.6° |
| C2 | C1 | N3 | H12 | 179.9° | 180.0° |
| O2 | C14 | C11 | C12 | 13.6° | 179.5° |
| O2 | C14 | C11 | N5 | 179.5° | 179.7° |
| O2 | C14 | C11 | C10 | 166.2° | 0.3° |
| O2 | C14 | N5 | C15 | 1.7° | 5.4° |
| O2 | C14 | N5 | H15 | 178.3° | 174.6° |
| N2 | C3 | C2 | O1 | 179.9° | 180.0° |
| N2 | C3 | C2 | C5 | 179.6° | 180.0° |
| C6 | C5 | C2 | C3 | 180.0° | 179.7° |
| C6 | C5 | C2 | C7 | 178.3° | 180.0° |
| C6 | C5 | C7 | C8 | 113.2° | 95.0° |
| C6 | C5 | C7 | H3 | 6.7° | 25.0° |
| C6 | C5 | C7 | H4 | 126.8° | 145.0° |
| C5 | C6 | N3 | H12 | 179.7° | 179.8° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C12 | C13 | C8 | H1 | 180.0° | 179.7° |
| C13 | C12 | C11 | C14 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 0.2° | 0.5° |
| C12 | C13 | C8 | C7 | 179.6° | 179.7° |
| C12 | C13 | C8 | C9 | 0.3° | 0.2° |
| C11 | C12 | C13 | C8 | 0.4° | 0.0° |
| C12 | C11 | C14 | C10 | 179.8° | 179.2° |
| C12 | C11 | C14 | N5 | 165.9° | 0.8° |
| C12 | C11 | C10 | C9 | 0.0° | 0.8° |
| C11 | C12 | C13 | H1 | 179.7° | 179.7° |
| C12 | C11 | C10 | H5 | 180.0° | 179.7° |
| C3 | C2 | C5 | C7 | 1.7° | 0.3° |
| C2 | C3 | N2 | H11 | 179.9° | 180.0° |
| C5 | C2 | C3 | O1 | 0.5° | 0.0° |
| C2 | C5 | C7 | C8 | 64.8° | 85.0° |
| C2 | C5 | C6 | H2 | 179.5° | 180.0° |
| C2 | C5 | C7 | H3 | 175.3° | 155.1° |
| C2 | C5 | C7 | H4 | 55.2° | 35.0° |
| C13 | C8 | C7 | C5 | 32.1° | 90.0° |
| C13 | C8 | C7 | C9 | 179.9° | 180.0° |
| C13 | C8 | C9 | C10 | 0.1° | 0.0° |
| C13 | C8 | C7 | H3 | 87.8° | 30.0° |
| C13 | C8 | C7 | H4 | 152.1° | 150.0° |
| C8 | C13 | C12 | H6 | 179.6° | 180.0° |
| C13 | C8 | C9 | H10 | 179.9° | 179.4° |
| O4 | C21 | O3 | C20 | 179.5° | 180.0° |
| O4 | C21 | C20 | C19 | 147.9° | 175.0° |
| O4 | C21 | C20 | C15 | 31.5° | 5.0° |
| O4 | C21 | O3 | H16 | 0.0° | 0.0° |
| O1 | C3 | N2 | H11 | 0.0° | 0.0° |
| C11 | C14 | N5 | C15 | 178.8° | 174.3° |
| C14 | C11 | C10 | C9 | 179.8° | 180.0° |
| C14 | C11 | C10 | H5 | 0.2° | 0.5° |
| C14 | C11 | C12 | H6 | 0.0° | 0.3° |
| C11 | C14 | N5 | H15 | 1.2° | 5.7° |
| N5 | C14 | C11 | C10 | 14.3° | 180.0° |
| C14 | N5 | C15 | C20 | 76.0° | 154.4° |
| C14 | N5 | C15 | H15 | 180.0° | 180.0° |
| C14 | N5 | C15 | C16 | 105.6° | 25.3° |
| C5 | C7 | C8 | H3 | 119.9° | 120.0° |
| C5 | C7 | C8 | H4 | 120.0° | 120.0° |
| C5 | C7 | C8 | C9 | 147.7° | 90.0° |
| C7 | C5 | C6 | H2 | 1.1° | 0.0° |
| C5 | C7 | H3 | H4 | 120.2° | 120.0° |
| C11 | C10 | C9 | C8 | 0.0° | 0.5° |
| C11 | C10 | C9 | H5 | 180.0° | 179.5° |
| C10 | C11 | C12 | H6 | 179.8° | 179.4° |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| O3 | C21 | C20 | C19 | 31.6° | 5.0° |
| O3 | C21 | C20 | C15 | 149.1° | 175.0° |
| C21 | C20 | C19 | C15 | 179.4° | 180.0° |
| C21 | C20 | C15 | N5 | 1.4° | 0.2° |
| C21 | C20 | C19 | C18 | 180.0° | 180.0° |
| C21 | C20 | C15 | C16 | 179.8° | 180.0° |
| C21 | C20 | C19 | H9 | 0.0° | 0.1° |
| C20 | C21 | O3 | H16 | 179.5° | 180.0° |
| C7 | C8 | C9 | C10 | 179.8° | 180.0° |
| C7 | C8 | C13 | H1 | 0.4° | 0.0° |
| C8 | C7 | H3 | H4 | 120.2° | 120.0° |
| C7 | C8 | C9 | H10 | 0.2° | 0.6° |
| C8 | C9 | C10 | H10 | 180.0° | 179.4° |
| C9 | C8 | C13 | H1 | 179.7° | 180.0° |
| C9 | C8 | C7 | H3 | 92.3° | 150.0° |
| C9 | C8 | C7 | H4 | 27.8° | 30.0° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C19 | C20 | C15 | N5 | 179.3° | 179.7° |
| C20 | C19 | C18 | H9 | 180.0° | 180.0° |
| C19 | C20 | C15 | C16 | 0.8° | 0.0° |
| C20 | C19 | C18 | C17 | 0.0° | 0.0° |
| C20 | C19 | C18 | H8 | 180.0° | 180.0° |
| C20 | C15 | N5 | C16 | 178.4° | 179.7° |
| C15 | C20 | C19 | C18 | 0.6° | 0.0° |
| C20 | C15 | C16 | C17 | 0.5° | 0.0° |
| C20 | C15 | C16 | H7 | 179.5° | 179.9° |
| C15 | C20 | C19 | H9 | 179.4° | 180.0° |
| C20 | C15 | N5 | H15 | 104.0° | 25.7° |
| N5 | C15 | C16 | C17 | 179.1° | 179.7° |
| N5 | C15 | C16 | H7 | 1.0° | 0.3° |
| C19 | C18 | C17 | H8 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.3° | 0.0° |
| C19 | C18 | C17 | C22 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | H7 | 180.0° | 179.9° |
| C15 | C16 | C17 | C22 | 179.6° | 180.0° |
| C16 | C15 | N5 | H15 | 74.5° | 154.6° |
| C18 | C17 | C16 | C22 | 179.6° | 180.0° |
| C18 | C17 | C22 | O5 | 51.4° | 179.9° |
| C18 | C17 | C22 | O6 | 129.1° | 0.0° |
| C18 | C17 | C16 | H7 | 180.0° | 179.9° |
| C17 | C18 | C19 | H9 | 180.0° | 180.0° |
| C16 | C17 | C22 | O5 | 128.2° | 0.0° |
| C16 | C17 | C22 | O6 | 51.3° | 180.0° |
| C16 | C17 | C18 | H8 | 179.7° | 180.0° |
| C17 | C22 | O5 | O6 | 179.4° | 180.0° |
| C22 | C17 | C16 | H7 | 0.4° | 0.1° |
| C22 | C17 | C18 | H8 | 0.1° | 0.0° |
| C17 | C22 | O6 | H17 | 179.5° | 179.9° |
| O5 | C22 | O6 | H17 | 0.0° | 0.1° |
| H1 | C13 | C12 | H6 | 0.3° | 0.3° |
| H2 | C6 | N3 | H12 | 0.3° | 0.1° |
| H5 | C10 | C9 | H10 | 0.0° | 0.5° |
| H8 | C18 | C19 | H9 | 0.0° | 0.0° |
