O4L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| O | C4 | doub | 1.21Å | 1.22Å | |
| C4 | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | sing | 1.47Å | 1.42Å | Aromatic |
| C3 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.34Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| C6 | N | sing | 1.35Å | 1.37Å | Aromatic |
| C1 | N | sing | 1.37Å | 1.36Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| N | N1 | sing | 1.40Å | 1.38Å | |
| N1 | C8 | sing | 1.35Å | 1.35Å | |
| O1 | C8 | doub | 1.22Å | 1.23Å | |
| C8 | C9 | sing | 1.48Å | 1.52Å | |
| C9 | N2 | doub | 1.31Å | 1.32Å | |
| C9 | C16 | sing | 1.47Å | 1.47Å | |
| N2 | N3 | sing | 1.28Å | 1.38Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.42Å | 1.40Å | Aromatic |
| N3 | C10 | sing | 1.35Å | 1.35Å | |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.47Å | 1.46Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | O2 | doub | 1.22Å | 1.22Å | |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | O | 121.8° | 120.0° |
| C5 | C4 | C3 | 118.4° | 120.0° |
| C4 | C5 | H3 | 109.5° | 109.5° |
| C4 | C5 | H4 | 109.5° | 109.4° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| O | C4 | C3 | 119.8° | 120.0° |
| C4 | C3 | C2 | 124.8° | 127.0° |
| C4 | C3 | C6 | 127.6° | 127.1° |
| C2 | C3 | C6 | 107.5° | 105.9° |
| C3 | C2 | C1 | 108.0° | 106.3° |
| C3 | C2 | H16 | 126.0° | 126.8° |
| C3 | C6 | C7 | 130.5° | 125.9° |
| C3 | C6 | N | 105.8° | 108.1° |
| C2 | C1 | N | 106.6° | 109.2° |
| C2 | C1 | C | 129.7° | 125.4° |
| C1 | C2 | H16 | 126.0° | 126.8° |
| C7 | C6 | N | 123.7° | 125.9° |
| C6 | C7 | H6 | 109.5° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.4° |
| C6 | C7 | H8 | 109.5° | 109.5° |
| C6 | N | C1 | 112.0° | 110.4° |
| C6 | N | N1 | 122.0° | 124.8° |
| N | C1 | C | 123.7° | 125.4° |
| C1 | N | N1 | 125.9° | 124.8° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.4° |
| C1 | C | H15 | 109.5° | 109.4° |
| N | N1 | C8 | 118.5° | 120.0° |
| N | N1 | H1 | 120.8° | 120.0° |
| N1 | C8 | O1 | 123.2° | 120.0° |
| N1 | C8 | C9 | 115.6° | 120.0° |
| C8 | N1 | H1 | 120.7° | 120.0° |
| O1 | C8 | C9 | 121.2° | 120.0° |
| C8 | C9 | N2 | 111.7° | 120.4° |
| C8 | C9 | C16 | 127.3° | 120.4° |
| N2 | C9 | C16 | 121.0° | 119.2° |
| C9 | N2 | N3 | 118.6° | 124.3° |
| C9 | C16 | C15 | 122.4° | 122.8° |
| C9 | C16 | C11 | 118.3° | 117.4° |
| N2 | N3 | C10 | 127.0° | 123.5° |
| N2 | N3 | H2 | 116.5° | 118.3° |
| C16 | C15 | C14 | 120.0° | 119.4° |
| C15 | C16 | C11 | 119.3° | 119.8° |
| C16 | C15 | H10 | 120.0° | 120.3° |
| C15 | C14 | C13 | 120.5° | 120.8° |
| C14 | C15 | H10 | 120.0° | 120.3° |
| C15 | C14 | H11 | 119.7° | 119.6° |
| C16 | C11 | C10 | 119.6° | 117.1° |
| C16 | C11 | C12 | 120.0° | 119.9° |
| N3 | C10 | C11 | 115.6° | 118.5° |
| N3 | C10 | O2 | 120.6° | 120.8° |
| C10 | N3 | H2 | 116.5° | 118.2° |
| C14 | C13 | C12 | 120.4° | 120.7° |
| C14 | C13 | H9 | 119.8° | 119.6° |
| C13 | C14 | H11 | 119.8° | 119.6° |
| C10 | C11 | C12 | 120.5° | 122.9° |
| C11 | C10 | O2 | 123.8° | 120.8° |
| C11 | C12 | C13 | 119.8° | 119.3° |
| C11 | C12 | H12 | 120.1° | 120.3° |
| C12 | C13 | H9 | 119.8° | 119.6° |
| C13 | C12 | H12 | 120.1° | 120.3° |
| H3 | C5 | H4 | 109.4° | 109.5° |
| H3 | C5 | H5 | 109.4° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.4° |
| H6 | C7 | H7 | 109.4° | 109.5° |
| H6 | C7 | H8 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | O | C3 | 179.0° | 180.0° |
| C5 | C4 | C3 | C2 | 9.8° | 0.0° |
| C5 | C4 | C3 | C6 | 169.6° | 179.5° |
| C4 | C5 | H3 | H4 | 120.0° | 120.0° |
| C4 | C5 | H3 | H5 | 120.0° | 120.1° |
| C4 | C5 | H4 | H5 | 120.0° | 120.0° |
| O | C4 | C3 | C2 | 171.2° | 180.0° |
| O | C4 | C3 | C6 | 9.4° | 0.5° |
| O | C4 | C5 | H3 | 0.0° | 180.0° |
| O | C4 | C5 | H4 | 120.0° | 60.0° |
| O | C4 | C5 | H5 | 120.0° | 60.0° |
| C4 | C3 | C2 | C6 | 179.4° | 179.6° |
| C4 | C3 | C2 | C1 | 179.3° | 180.0° |
| C4 | C3 | C6 | C7 | 1.9° | 0.3° |
| C4 | C3 | C6 | N | 179.4° | 180.0° |
| C3 | C4 | C5 | H3 | 179.0° | 0.0° |
| C3 | C4 | C5 | H4 | 61.0° | 120.0° |
| C3 | C4 | C5 | H5 | 59.0° | 120.1° |
| C4 | C3 | C2 | H16 | 0.7° | 0.0° |
| C3 | C2 | C1 | H16 | 180.0° | 179.9° |
| C2 | C3 | C6 | C7 | 178.7° | 179.9° |
| C2 | C3 | C6 | N | 0.1° | 0.4° |
| C3 | C2 | C1 | N | 0.1° | 0.2° |
| C3 | C2 | C1 | C | 179.5° | 179.7° |
| C6 | C3 | C2 | C1 | 0.1° | 0.4° |
| C3 | C6 | C7 | N | 178.5° | 179.7° |
| C3 | C6 | N | C1 | 0.0° | 0.3° |
| C3 | C6 | N | N1 | 179.6° | 179.7° |
| C3 | C6 | C7 | H6 | 90.8° | 90.3° |
| C3 | C6 | C7 | H7 | 149.2° | 29.6° |
| C3 | C6 | C7 | H8 | 29.2° | 149.6° |
| C6 | C3 | C2 | H16 | 179.9° | 179.5° |
| C2 | C1 | N | C6 | 0.1° | 0.0° |
| C2 | C1 | N | C | 179.7° | 179.9° |
| C2 | C1 | N | N1 | 179.6° | 180.0° |
| C2 | C1 | C | H13 | 90.2° | 83.1° |
| C2 | C1 | C | H14 | 149.8° | 37.0° |
| C2 | C1 | C | H15 | 29.8° | 156.9° |
| C7 | C6 | N | C1 | 178.9° | 180.0° |
| C7 | C6 | N | N1 | 1.6° | 0.0° |
| C6 | C7 | H6 | H7 | 120.0° | 119.9° |
| C6 | C7 | H6 | H8 | 120.0° | 120.0° |
| C6 | C7 | H7 | H8 | 120.0° | 120.0° |
| C6 | N | C1 | N1 | 179.5° | 180.0° |
| C6 | N | C1 | C | 179.6° | 179.9° |
| C6 | N | N1 | C8 | 93.2° | 142.4° |
| C6 | N | N1 | H1 | 86.8° | 37.3° |
| N | C6 | C7 | H6 | 90.7° | 90.0° |
| N | C6 | C7 | H7 | 29.3° | 150.0° |
| N | C6 | C7 | H8 | 149.3° | 30.0° |
| C1 | N | N1 | C8 | 87.4° | 37.7° |
| C1 | N | N1 | H1 | 92.7° | 142.6° |
| N | C1 | C | H13 | 90.2° | 96.8° |
| N | C1 | C | H14 | 29.9° | 143.2° |
| N | C1 | C | H15 | 149.8° | 23.2° |
| N | C1 | C2 | H16 | 179.8° | 179.7° |
| C | C1 | N | N1 | 0.1° | 0.1° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H15 | 120.1° | 120.0° |
| C1 | C | H14 | H15 | 120.0° | 119.9° |
| C | C1 | C2 | H16 | 0.5° | 0.4° |
| N | N1 | C8 | H1 | 180.0° | 179.7° |
| N | N1 | C8 | O1 | 1.2° | 2.7° |
| N | N1 | C8 | C9 | 178.9° | 177.3° |
| N1 | C8 | O1 | C9 | 179.9° | 180.0° |
| N1 | C8 | C9 | N2 | 15.5° | 0.0° |
| N1 | C8 | C9 | C16 | 166.0° | 179.5° |
| O1 | C8 | C9 | N2 | 164.7° | 179.9° |
| O1 | C8 | C9 | C16 | 13.9° | 0.6° |
| O1 | C8 | N1 | H1 | 178.8° | 177.0° |
| C8 | C9 | N2 | C16 | 178.6° | 179.5° |
| C8 | C9 | N2 | N3 | 178.1° | 180.0° |
| C8 | C9 | C16 | C15 | 3.7° | 0.3° |
| C8 | C9 | C16 | C11 | 177.2° | 179.7° |
| C9 | C8 | N1 | H1 | 1.1° | 3.0° |
| N2 | C9 | C16 | C15 | 177.9° | 179.8° |
| N2 | C9 | C16 | C11 | 1.2° | 0.8° |
| C9 | N2 | N3 | C10 | 0.2° | 0.1° |
| C9 | N2 | N3 | H2 | 179.8° | 179.7° |
| C16 | C9 | N2 | N3 | 0.5° | 0.5° |
| C9 | C16 | C15 | C11 | 179.0° | 179.5° |
| C9 | C16 | C15 | C14 | 179.1° | 179.5° |
| C9 | C16 | C11 | C10 | 1.0° | 0.5° |
| C9 | C16 | C11 | C12 | 179.8° | 179.5° |
| C9 | C16 | C15 | H10 | 0.9° | 0.5° |
| N2 | N3 | C10 | H2 | 180.0° | 179.6° |
| N2 | N3 | C10 | C11 | 0.3° | 0.3° |
| N2 | N3 | C10 | O2 | 178.3° | 179.6° |
| C16 | C15 | C14 | H10 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C15 | C16 | C11 | C10 | 178.0° | 180.0° |
| C15 | C16 | C11 | C12 | 0.7° | 0.1° |
| C16 | C15 | C14 | H11 | 179.6° | 180.0° |
| C14 | C15 | C16 | C11 | 0.0° | 0.0° |
| C15 | C14 | C13 | H11 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C15 | C14 | C13 | H9 | 179.7° | 179.9° |
| C16 | C11 | C10 | N3 | 0.4° | 0.0° |
| C16 | C11 | C10 | C12 | 178.7° | 179.9° |
| C16 | C11 | C10 | O2 | 178.9° | 180.0° |
| C16 | C11 | C12 | C13 | 0.8° | 0.1° |
| C11 | C16 | C15 | H10 | 180.0° | 179.9° |
| C16 | C11 | C12 | H12 | 179.1° | 180.0° |
| N3 | C10 | C11 | O2 | 178.6° | 180.0° |
| N3 | C10 | C11 | C12 | 179.1° | 179.9° |
| C14 | C13 | C12 | C11 | 0.4° | 0.1° |
| C14 | C13 | C12 | H9 | 180.0° | 179.9° |
| C13 | C14 | C15 | H10 | 179.6° | 179.9° |
| C14 | C13 | C12 | H12 | 179.6° | 180.0° |
| C10 | C11 | C12 | C13 | 177.9° | 180.0° |
| C11 | C10 | N3 | H2 | 179.7° | 179.9° |
| C10 | C11 | C12 | H12 | 2.2° | 0.1° |
| C12 | C11 | C10 | O2 | 2.3° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | H9 | 179.6° | 180.0° |
| O2 | C10 | N3 | H2 | 1.7° | 0.0° |
| C12 | C13 | C14 | H11 | 179.8° | 180.0° |
| H3 | C5 | H4 | H5 | 120.0° | 120.0° |
| H6 | C7 | H7 | H8 | 120.0° | 120.0° |
| H9 | C13 | C14 | H11 | 0.3° | 0.1° |
| H9 | C13 | C12 | H12 | 0.4° | 0.1° |
| H10 | C15 | C14 | H11 | 0.4° | 0.1° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
