OJ9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C11 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | C10 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C17 | sing | 1.42Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | C17 | sing | 1.41Å | 1.43Å | Aromatic |
| C9 | N | sing | 1.40Å | 1.40Å | |
| C17 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| N | C8 | sing | 1.35Å | 1.33Å | |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| O1 | C8 | doub | 1.21Å | 1.23Å | |
| CL | C | sing | 1.74Å | 1.74Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C16 | C15 | sing | 1.36Å | 1.37Å | Aromatic |
| C18 | C | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | O | sing | 1.35Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.50Å | Aromatic |
| O | C4 | sing | 1.34Å | 1.46Å | Aromatic |
| C3 | C4 | doub | 1.34Å | 1.53Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N1 | C10 | 117.4° | 122.9° |
| N1 | C11 | C12 | 124.2° | 120.2° |
| N1 | C11 | H13 | 117.9° | 119.9° |
| N1 | C10 | C9 | 125.7° | 121.6° |
| N1 | C10 | H4 | 117.2° | 119.2° |
| C11 | C12 | C13 | 122.8° | 122.0° |
| C11 | C12 | C17 | 117.7° | 118.8° |
| C12 | C11 | H13 | 117.9° | 120.0° |
| C10 | C9 | C17 | 116.9° | 118.4° |
| C10 | C9 | N | 118.3° | 120.8° |
| C9 | C10 | H4 | 117.2° | 119.1° |
| C13 | C12 | C17 | 119.2° | 119.3° |
| C12 | C13 | C14 | 120.5° | 119.6° |
| C12 | C13 | H5 | 119.7° | 120.2° |
| C12 | C17 | C9 | 117.9° | 118.2° |
| C12 | C17 | C16 | 117.8° | 119.6° |
| C13 | C14 | C15 | 120.7° | 121.0° |
| C14 | C13 | H5 | 119.8° | 120.2° |
| C13 | C14 | H12 | 119.6° | 119.5° |
| C17 | C9 | N | 123.0° | 120.8° |
| C9 | C17 | C16 | 123.8° | 122.2° |
| C9 | N | C8 | 131.1° | 120.0° |
| C9 | N | H10 | 114.4° | 120.0° |
| C17 | C16 | C15 | 120.9° | 119.5° |
| C17 | C16 | H11 | 119.5° | 120.3° |
| N | C8 | O1 | 123.0° | 120.0° |
| N | C8 | C7 | 114.9° | 120.0° |
| C8 | N | H10 | 114.4° | 120.0° |
| C14 | C15 | C16 | 120.8° | 121.0° |
| C14 | C15 | H6 | 119.6° | 119.5° |
| C15 | C14 | H12 | 119.6° | 119.5° |
| O1 | C8 | C7 | 121.8° | 120.0° |
| CL | C | C18 | 119.2° | 119.9° |
| CL | C | C1 | 119.3° | 119.9° |
| C8 | C7 | C6 | 107.3° | 109.5° |
| C8 | C7 | H2 | 110.0° | 109.5° |
| C8 | C7 | H3 | 110.0° | 109.5° |
| C16 | C15 | H6 | 119.6° | 119.5° |
| C15 | C16 | H11 | 119.5° | 120.2° |
| C | C18 | C6 | 120.1° | 120.7° |
| C18 | C | C1 | 121.4° | 120.2° |
| C | C18 | H9 | 120.0° | 119.7° |
| C18 | C6 | C7 | 120.0° | 120.0° |
| C18 | C6 | C5 | 118.7° | 119.9° |
| C6 | C18 | H9 | 120.0° | 119.6° |
| C | C1 | C2 | 118.9° | 119.6° |
| C | C1 | H8 | 120.5° | 120.2° |
| C7 | C6 | C5 | 121.2° | 120.0° |
| C6 | C7 | H2 | 110.0° | 109.5° |
| C6 | C7 | H3 | 110.0° | 109.5° |
| C6 | C5 | C2 | 120.5° | 119.4° |
| C6 | C5 | O | 125.8° | 133.4° |
| C1 | C2 | C5 | 120.4° | 120.1° |
| C1 | C2 | C3 | 131.2° | 134.4° |
| C2 | C1 | H8 | 120.6° | 120.1° |
| C2 | C5 | O | 113.8° | 107.2° |
| C5 | C2 | C3 | 108.3° | 105.5° |
| C5 | O | C4 | 106.8° | 110.9° |
| C2 | C3 | C4 | 102.2° | 106.2° |
| C2 | C3 | H7 | 128.9° | 126.9° |
| O | C4 | C3 | 108.0° | 110.1° |
| O | C4 | H1 | 126.0° | 124.9° |
| C3 | C4 | H1 | 126.0° | 124.9° |
| C4 | C3 | H7 | 128.9° | 126.9° |
| H2 | C7 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C11 | C12 | H13 | 180.0° | 180.0° |
| C11 | N1 | C10 | C9 | 3.2° | 0.1° |
| N1 | C11 | C12 | C13 | 173.2° | 180.0° |
| N1 | C11 | C12 | C17 | 1.0° | 0.0° |
| C11 | N1 | C10 | H4 | 176.8° | 180.0° |
| C10 | N1 | C11 | C12 | 2.4° | 0.1° |
| N1 | C10 | C9 | H4 | 180.0° | 179.9° |
| N1 | C10 | C9 | C17 | 0.5° | 0.0° |
| N1 | C10 | C9 | N | 164.7° | 179.9° |
| C10 | N1 | C11 | H13 | 177.7° | 180.0° |
| C11 | C12 | C13 | C17 | 174.1° | 180.0° |
| C11 | C12 | C13 | C14 | 173.9° | 179.9° |
| C11 | C12 | C17 | C9 | 3.7° | 0.0° |
| C11 | C12 | C17 | C16 | 175.8° | 180.0° |
| C11 | C12 | C13 | H5 | 6.1° | 0.0° |
| C10 | C9 | C17 | C12 | 3.0° | 0.0° |
| C10 | C9 | C17 | N | 164.4° | 180.0° |
| C10 | C9 | C17 | C16 | 174.6° | 180.0° |
| C10 | C9 | N | C8 | 108.4° | 34.6° |
| C10 | C9 | N | H10 | 71.6° | 145.4° |
| C12 | C13 | C14 | H5 | 180.0° | 179.9° |
| C13 | C12 | C17 | C9 | 170.7° | 180.0° |
| C13 | C12 | C17 | C16 | 1.4° | 0.0° |
| C12 | C13 | C14 | C15 | 1.4° | 0.0° |
| C12 | C13 | C14 | H12 | 178.6° | 180.0° |
| C13 | C12 | C11 | H13 | 6.9° | 0.0° |
| C17 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C17 | C9 | C16 | 171.6° | 180.0° |
| C12 | C17 | C9 | N | 167.4° | 179.9° |
| C12 | C17 | C16 | C15 | 1.9° | 0.1° |
| C17 | C12 | C13 | H5 | 179.8° | 180.0° |
| C12 | C17 | C16 | H11 | 178.1° | 180.0° |
| C17 | C12 | C11 | H13 | 179.0° | 180.0° |
| C13 | C14 | C15 | H12 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.9° | 0.0° |
| C13 | C14 | C15 | H6 | 179.1° | 180.0° |
| C17 | C9 | N | C8 | 55.8° | 145.4° |
| C9 | C17 | C16 | C15 | 169.7° | 180.0° |
| C17 | C9 | C10 | H4 | 179.6° | 180.0° |
| C17 | C9 | N | H10 | 124.2° | 34.5° |
| C9 | C17 | C16 | H11 | 10.3° | 0.0° |
| N | C9 | C17 | C16 | 21.0° | 0.1° |
| C9 | N | C8 | H10 | 180.0° | 179.9° |
| C9 | N | C8 | O1 | 26.3° | 4.5° |
| C9 | N | C8 | C7 | 160.1° | 175.6° |
| N | C9 | C10 | H4 | 15.3° | 0.0° |
| C17 | C16 | C15 | C14 | 0.8° | 0.0° |
| C17 | C16 | C15 | H11 | 180.0° | 179.9° |
| C17 | C16 | C15 | H6 | 179.2° | 180.0° |
| N | C8 | O1 | C7 | 173.2° | 179.9° |
| N | C8 | C7 | C6 | 147.1° | 179.9° |
| N | C8 | C7 | H2 | 93.2° | 59.9° |
| N | C8 | C7 | H3 | 27.4° | 60.1° |
| C14 | C15 | C16 | H6 | 180.0° | 180.0° |
| C15 | C14 | C13 | H5 | 178.6° | 180.0° |
| C14 | C15 | C16 | H11 | 179.2° | 180.0° |
| O1 | C8 | C7 | C6 | 26.6° | 0.0° |
| O1 | C8 | C7 | H2 | 93.1° | 120.0° |
| O1 | C8 | C7 | H3 | 146.3° | 120.0° |
| O1 | C8 | N | H10 | 153.7° | 175.6° |
| CL | C | C18 | C1 | 178.9° | 179.9° |
| CL | C | C18 | C6 | 178.1° | 180.0° |
| CL | C | C1 | C2 | 177.6° | 180.0° |
| CL | C | C1 | H8 | 2.4° | 0.0° |
| CL | C | C18 | H9 | 1.9° | 0.1° |
| C8 | C7 | C6 | C18 | 88.6° | 95.0° |
| C8 | C7 | C6 | H2 | 119.7° | 120.0° |
| C8 | C7 | C6 | H3 | 119.7° | 120.0° |
| C8 | C7 | C6 | C5 | 87.8° | 85.0° |
| C8 | C7 | H2 | H3 | 121.0° | 120.0° |
| C7 | C8 | N | H10 | 19.9° | 4.3° |
| C16 | C15 | C14 | H12 | 179.1° | 180.0° |
| C | C18 | C6 | H9 | 180.0° | 179.9° |
| C | C18 | C6 | C7 | 175.6° | 179.9° |
| C | C18 | C6 | C5 | 0.9° | 0.1° |
| C18 | C | C1 | C2 | 1.3° | 0.1° |
| C18 | C | C1 | H8 | 178.8° | 179.9° |
| C6 | C18 | C | C1 | 0.7° | 0.1° |
| C18 | C6 | C7 | C5 | 176.4° | 180.0° |
| C18 | C6 | C5 | C2 | 2.0° | 0.1° |
| C18 | C6 | C5 | O | 180.0° | 180.0° |
| C18 | C6 | C7 | H2 | 151.7° | 25.0° |
| C18 | C6 | C7 | H3 | 31.0° | 145.0° |
| C | C1 | C2 | H8 | 180.0° | 180.0° |
| C | C1 | C2 | C5 | 0.1° | 0.0° |
| C | C1 | C2 | C3 | 176.7° | 180.0° |
| C1 | C | C18 | H9 | 179.3° | 180.0° |
| C7 | C6 | C5 | C2 | 174.4° | 180.0° |
| C7 | C6 | C5 | O | 3.6° | 0.0° |
| C6 | C7 | H2 | H3 | 121.0° | 120.0° |
| C7 | C6 | C18 | H9 | 4.4° | 0.1° |
| C6 | C5 | C2 | C1 | 1.5° | 0.0° |
| C6 | C5 | C2 | O | 178.2° | 180.0° |
| C6 | C5 | C2 | C3 | 175.7° | 180.0° |
| C6 | C5 | O | C4 | 178.3° | 179.8° |
| C5 | C6 | C7 | H2 | 31.9° | 155.0° |
| C5 | C6 | C7 | H3 | 152.6° | 35.0° |
| C5 | C6 | C18 | H9 | 179.1° | 180.0° |
| C1 | C2 | C5 | C3 | 177.3° | 180.0° |
| C1 | C2 | C5 | O | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 176.1° | 179.9° |
| C1 | C2 | C3 | H7 | 3.9° | 0.2° |
| C2 | C5 | O | C4 | 3.6° | 0.1° |
| C5 | C2 | C3 | C4 | 7.1° | 0.1° |
| C5 | C2 | C3 | H7 | 172.9° | 179.8° |
| C5 | C2 | C1 | H8 | 179.9° | 180.0° |
| O | C5 | C2 | C3 | 2.5° | 0.0° |
| C5 | O | C4 | C3 | 8.1° | 0.2° |
| C5 | O | C4 | H1 | 171.9° | 180.0° |
| C2 | C3 | C4 | O | 9.1° | 0.2° |
| C2 | C3 | C4 | H7 | 180.0° | 180.0° |
| C2 | C3 | C4 | H1 | 170.9° | 180.0° |
| C3 | C2 | C1 | H8 | 3.4° | 0.1° |
| O | C4 | C3 | H1 | 180.0° | 179.8° |
| O | C4 | C3 | H7 | 170.8° | 179.7° |
| H1 | C4 | C3 | H7 | 9.1° | 0.1° |
| H5 | C13 | C14 | H12 | 1.4° | 0.1° |
| H6 | C15 | C16 | H11 | 0.8° | 0.0° |
| H6 | C15 | C14 | H12 | 0.9° | 0.0° |
