A1JQL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C15 | doub | 1.21Å | 1.27Å | |
| C15 | O1 | sing | 1.35Å | 1.28Å | |
| C15 | C5 | sing | 1.48Å | 1.56Å | |
| C5 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C9 | sing | 1.48Å | 1.53Å | |
| C6 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | F | sing | 1.35Å | 1.37Å | |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | N | sing | 1.40Å | 1.46Å | |
| N | C | sing | 1.37Å | 1.32Å | Aromatic |
| N | C3 | sing | 1.37Å | 1.33Å | Aromatic |
| C | C1 | doub | 1.35Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.35Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.39Å | Aromatic |
| C | HC1 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C7 | H71 | sing | 1.08Å | 1.08Å | |
| C8 | H81 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C15 | O1 | 118.3° | 120.0° |
| O | C15 | C5 | 118.2° | 120.0° |
| O1 | C15 | C5 | 123.4° | 120.0° |
| C15 | O1 | H1 | 109.5° | 117.0° |
| C15 | C5 | N1 | 118.0° | 119.8° |
| C15 | C5 | C6 | 124.5° | 119.8° |
| N1 | C5 | C6 | 117.4° | 120.4° |
| C5 | N1 | C4 | 124.9° | 121.7° |
| C5 | C6 | C9 | 130.8° | 120.5° |
| C5 | C6 | C7 | 118.5° | 118.9° |
| N1 | C4 | C8 | 118.5° | 121.0° |
| N1 | C4 | N | 124.9° | 119.5° |
| C9 | C6 | C7 | 110.7° | 120.5° |
| C6 | C9 | C14 | 119.5° | 120.1° |
| C6 | C9 | C10 | 120.5° | 120.1° |
| C6 | C7 | C8 | 121.0° | 118.4° |
| C6 | C7 | H71 | 119.5° | 120.8° |
| C14 | C9 | C10 | 119.7° | 119.8° |
| C9 | C14 | C13 | 120.6° | 119.9° |
| C9 | C14 | H141 | 119.7° | 120.0° |
| C9 | C10 | C11 | 119.9° | 119.8° |
| C9 | C10 | H101 | 120.1° | 120.1° |
| C14 | C13 | C12 | 119.3° | 120.1° |
| C14 | C13 | H131 | 120.4° | 119.9° |
| C13 | C14 | H141 | 119.7° | 120.1° |
| C13 | C12 | F | 121.4° | 119.9° |
| C13 | C12 | C11 | 120.1° | 120.2° |
| C12 | C13 | H131 | 120.4° | 120.0° |
| F | C12 | C11 | 118.5° | 119.9° |
| C12 | C11 | C10 | 120.4° | 120.1° |
| C12 | C11 | H111 | 119.8° | 120.0° |
| C11 | C10 | H101 | 120.0° | 120.1° |
| C10 | C11 | H111 | 119.8° | 119.9° |
| C7 | C8 | C4 | 119.8° | 119.5° |
| C8 | C7 | H71 | 119.5° | 120.8° |
| C7 | C8 | H81 | 120.1° | 120.3° |
| C8 | C4 | N | 116.5° | 119.5° |
| C4 | C8 | H81 | 120.1° | 120.3° |
| C4 | N | C | 123.0° | 125.7° |
| C4 | N | C3 | 126.4° | 125.7° |
| C | N | C3 | 110.5° | 108.6° |
| N | C | C1 | 108.7° | 108.2° |
| N | C | HC1 | 125.6° | 125.9° |
| N | C3 | C2 | 107.7° | 108.2° |
| N | C3 | H31 | 126.2° | 125.9° |
| C | C1 | C2 | 106.1° | 107.5° |
| C1 | C | HC1 | 125.7° | 125.9° |
| C | C1 | H11 | 127.0° | 126.2° |
| C3 | C2 | C1 | 107.1° | 107.5° |
| C3 | C2 | H21 | 126.4° | 126.3° |
| C2 | C3 | H31 | 126.2° | 125.9° |
| C2 | C1 | H11 | 127.0° | 126.3° |
| C1 | C2 | H21 | 126.5° | 126.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C15 | O1 | C5 | 175.7° | 180.0° |
| O | C15 | C5 | N1 | 127.3° | 104.9° |
| O | C15 | C5 | C6 | 50.8° | 75.0° |
| O | C15 | O1 | H1 | 0.0° | 0.0° |
| O1 | C15 | C5 | N1 | 48.4° | 75.1° |
| O1 | C15 | C5 | C6 | 133.5° | 104.9° |
| C15 | C5 | N1 | C6 | 178.2° | 179.9° |
| C15 | C5 | N1 | C4 | 177.1° | 180.0° |
| C15 | C5 | C6 | C9 | 4.2° | 0.1° |
| C15 | C5 | C6 | C7 | 178.5° | 179.7° |
| C5 | C15 | O1 | H1 | 175.7° | 180.0° |
| N1 | C5 | C6 | C9 | 177.7° | 180.0° |
| N1 | C5 | C6 | C7 | 0.4° | 0.3° |
| C5 | N1 | C4 | C8 | 2.4° | 0.2° |
| C5 | N1 | C4 | N | 179.0° | 180.0° |
| C6 | C5 | N1 | C4 | 1.1° | 0.1° |
| C5 | C6 | C9 | C7 | 177.4° | 179.7° |
| C5 | C6 | C9 | C14 | 65.0° | 124.3° |
| C5 | C6 | C9 | C10 | 121.5° | 56.3° |
| C5 | C6 | C7 | C8 | 0.6° | 0.3° |
| C5 | C6 | C7 | H71 | 179.4° | 179.9° |
| N1 | C4 | C8 | C7 | 2.1° | 0.3° |
| N1 | C4 | C8 | N | 176.9° | 179.7° |
| N1 | C4 | N | C | 34.8° | 0.2° |
| N1 | C4 | N | C3 | 147.9° | 179.4° |
| N1 | C4 | C8 | H81 | 177.8° | 179.8° |
| C6 | C9 | C14 | C10 | 173.5° | 179.5° |
| C6 | C9 | C14 | C13 | 177.5° | 180.0° |
| C6 | C9 | C10 | C11 | 177.6° | 180.0° |
| C9 | C6 | C7 | C8 | 178.4° | 180.0° |
| C6 | C9 | C10 | H101 | 2.4° | 0.3° |
| C6 | C9 | C14 | H141 | 2.5° | 0.2° |
| C9 | C6 | C7 | H71 | 1.6° | 0.3° |
| C7 | C6 | C9 | C14 | 112.4° | 56.1° |
| C7 | C6 | C9 | C10 | 61.1° | 123.4° |
| C6 | C7 | C8 | H71 | 180.0° | 179.8° |
| C6 | C7 | C8 | C4 | 0.7° | 0.0° |
| C6 | C7 | C8 | H81 | 179.3° | 179.9° |
| C9 | C14 | C13 | H141 | 180.0° | 179.9° |
| C9 | C14 | C13 | C12 | 2.0° | 0.2° |
| C14 | C9 | C10 | C11 | 4.2° | 0.5° |
| C14 | C9 | C10 | H101 | 175.9° | 179.8° |
| C9 | C14 | C13 | H131 | 178.0° | 179.8° |
| C10 | C9 | C14 | C13 | 3.9° | 0.5° |
| C9 | C10 | C11 | C12 | 2.6° | 0.3° |
| C9 | C10 | C11 | H101 | 180.0° | 179.7° |
| C9 | C10 | C11 | H111 | 177.4° | 179.7° |
| C10 | C9 | C14 | H141 | 176.1° | 179.6° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C14 | C13 | C12 | F | 179.6° | 180.0° |
| C14 | C13 | C12 | C11 | 0.4° | 0.0° |
| C13 | C12 | F | C11 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.7° | 0.0° |
| C13 | C12 | C11 | H111 | 179.3° | 180.0° |
| C12 | C13 | C14 | H141 | 178.0° | 179.9° |
| F | C12 | C11 | C10 | 179.3° | 179.9° |
| F | C12 | C11 | H111 | 0.7° | 0.1° |
| F | C12 | C13 | H131 | 0.4° | 0.0° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C12 | C11 | C10 | H101 | 177.4° | 180.0° |
| C11 | C12 | C13 | H131 | 179.6° | 180.0° |
| C7 | C8 | C4 | H81 | 180.0° | 180.0° |
| C7 | C8 | C4 | N | 179.0° | 180.0° |
| C8 | C4 | N | C | 141.9° | 180.0° |
| C8 | C4 | N | C3 | 35.4° | 0.3° |
| C4 | C8 | C7 | H71 | 179.3° | 179.8° |
| C4 | N | C | C3 | 177.7° | 179.7° |
| C4 | N | C | C1 | 178.8° | 179.8° |
| C4 | N | C3 | C2 | 178.4° | 179.8° |
| C4 | N | C | HC1 | 1.3° | 0.3° |
| C4 | N | C3 | H31 | 1.6° | 0.3° |
| N | C4 | C8 | H81 | 0.9° | 0.1° |
| N | C | C1 | HC1 | 180.0° | 179.9° |
| C | N | C3 | C2 | 0.8° | 0.1° |
| N | C | C1 | C2 | 0.9° | 0.0° |
| N | C | C1 | H11 | 179.1° | 180.0° |
| C | N | C3 | H31 | 179.2° | 180.0° |
| C3 | N | C | C1 | 1.1° | 0.1° |
| N | C3 | C2 | H31 | 180.0° | 179.9° |
| N | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | N | C | HC1 | 178.9° | 180.0° |
| N | C3 | C2 | H21 | 179.8° | 180.0° |
| C | C1 | C2 | C3 | 0.4° | 0.0° |
| C | C1 | C2 | H11 | 180.0° | 180.0° |
| C | C1 | C2 | H21 | 179.6° | 180.0° |
| C3 | C2 | C1 | H21 | 180.0° | 180.0° |
| C3 | C2 | C1 | H11 | 179.5° | 180.0° |
| C2 | C1 | C | HC1 | 179.1° | 180.0° |
| C1 | C2 | C3 | H31 | 179.8° | 180.0° |
| HC1 | C | C1 | H11 | 0.9° | 0.1° |
| H11 | C1 | C2 | H21 | 0.4° | 0.0° |
| H101 | C10 | C11 | H111 | 2.5° | 0.0° |
| H131 | C13 | C14 | H141 | 2.0° | 0.1° |
| H21 | C2 | C3 | H31 | 0.2° | 0.1° |
| H71 | C7 | C8 | H81 | 0.7° | 0.2° |
