YIB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.35Å | 1.39Å | Aromatic |
| C | C13 | sing | 1.41Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
| N | C13 | doub | 1.31Å | 1.33Å | Aromatic |
| N | O1 | sing | 1.21Å | 1.31Å | Aromatic |
| C13 | C4 | sing | 1.48Å | 1.35Å | Aromatic |
| N4 | N3 | sing | 1.41Å | 1.33Å | Aromatic |
| N4 | C14 | sing | 1.36Å | 1.34Å | Aromatic |
| C2 | C14 | sing | 1.48Å | 1.35Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | C5 | sing | 1.34Å | 1.33Å | Aromatic |
| N3 | N2 | doub | 1.29Å | 1.35Å | Aromatic |
| C14 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.35Å | |
| N2 | N1 | sing | 1.28Å | 1.35Å | Aromatic |
| C6 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | O | sing | 1.36Å | 1.37Å | |
| O | C12 | sing | 1.43Å | 1.42Å | |
| F1 | C12 | sing | 1.40Å | 1.31Å | |
| F | C12 | sing | 1.40Å | 1.35Å | |
| C12 | F2 | sing | 1.40Å | 1.35Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| C | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C13 | 120.8° | 119.8° |
| C | C1 | C2 | 119.0° | 121.8° |
| C | C1 | H3 | 120.5° | 119.1° |
| C1 | C | H6 | 119.6° | 120.1° |
| C | C13 | N | 128.9° | 136.2° |
| C | C13 | C4 | 121.8° | 118.6° |
| C13 | C | H6 | 119.6° | 120.2° |
| C1 | C2 | C14 | 118.7° | 119.4° |
| C1 | C2 | C3 | 117.7° | 121.2° |
| C2 | C1 | H3 | 120.5° | 119.1° |
| C13 | N | O1 | 108.1° | 112.5° |
| N | C13 | C4 | 109.3° | 105.1° |
| N | O1 | C5 | 108.4° | 113.5° |
| C13 | C4 | C3 | 119.4° | 119.4° |
| C13 | C4 | C5 | 105.4° | 103.1° |
| N3 | N4 | C14 | 107.7° | 105.1° |
| N4 | N3 | N2 | 108.4° | 106.9° |
| N3 | N4 | H5 | 126.2° | 127.5° |
| N4 | C14 | C2 | 123.8° | 126.5° |
| N4 | C14 | N1 | 109.0° | 106.9° |
| C14 | N4 | H5 | 126.2° | 127.4° |
| C14 | C2 | C3 | 123.6° | 119.4° |
| C2 | C14 | N1 | 127.2° | 126.6° |
| C2 | C3 | C4 | 121.3° | 119.2° |
| C2 | C3 | H4 | 119.4° | 120.4° |
| O1 | C5 | C4 | 108.7° | 105.7° |
| O1 | C5 | C6 | 119.9° | 127.1° |
| N3 | N2 | N1 | 107.6° | 110.6° |
| C14 | N1 | N2 | 107.3° | 110.5° |
| C3 | C4 | C5 | 135.2° | 137.6° |
| C4 | C3 | H4 | 119.4° | 120.4° |
| C4 | C5 | C6 | 131.2° | 127.1° |
| C5 | C6 | C11 | 119.8° | 120.1° |
| C5 | C6 | C7 | 122.1° | 120.1° |
| C11 | C6 | C7 | 118.1° | 119.8° |
| C6 | C11 | C10 | 121.3° | 119.9° |
| C6 | C11 | H1 | 119.3° | 120.1° |
| C6 | C7 | C8 | 120.8° | 119.9° |
| C6 | C7 | H7 | 119.6° | 120.0° |
| C11 | C10 | C9 | 119.7° | 120.1° |
| C10 | C11 | H1 | 119.3° | 120.1° |
| C11 | C10 | H2 | 120.1° | 119.9° |
| C7 | C8 | C9 | 121.2° | 120.1° |
| C8 | C7 | H7 | 119.6° | 120.1° |
| C7 | C8 | H8 | 119.4° | 119.9° |
| C10 | C9 | C8 | 118.9° | 120.2° |
| C10 | C9 | O | 124.0° | 119.9° |
| C9 | C10 | H2 | 120.2° | 119.9° |
| C8 | C9 | O | 117.0° | 119.9° |
| C9 | C8 | H8 | 119.4° | 120.0° |
| C9 | O | C12 | 122.4° | 117.0° |
| O | C12 | F1 | 109.9° | 109.5° |
| O | C12 | F | 109.7° | 109.5° |
| O | C12 | F2 | 107.4° | 109.5° |
| F1 | C12 | F | 110.4° | 109.4° |
| F1 | C12 | F2 | 110.0° | 109.5° |
| F | C12 | F2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C13 | H6 | 180.0° | 179.9° |
| C | C1 | C2 | H3 | 180.0° | 180.0° |
| C1 | C | C13 | N | 179.3° | 179.6° |
| C1 | C | C13 | C4 | 0.5° | 0.0° |
| C | C1 | C2 | C14 | 178.8° | 180.0° |
| C | C1 | C2 | C3 | 0.3° | 0.0° |
| C13 | C | C1 | C2 | 0.1° | 0.1° |
| C | C13 | N | C4 | 179.8° | 179.7° |
| C | C13 | N | O1 | 179.9° | 179.7° |
| C | C13 | C4 | C3 | 0.3° | 0.0° |
| C | C13 | C4 | C5 | 179.2° | 180.0° |
| C13 | C | C1 | H3 | 179.8° | 179.9° |
| C1 | C2 | C14 | N4 | 0.3° | 0.3° |
| C1 | C2 | C14 | C3 | 178.4° | 180.0° |
| C1 | C2 | C14 | N1 | 178.4° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H4 | 179.5° | 180.0° |
| C2 | C1 | C | H6 | 179.8° | 180.0° |
| C13 | N | O1 | C5 | 0.8° | 0.2° |
| N | C13 | C4 | C3 | 179.5° | 179.8° |
| N | C13 | C4 | C5 | 0.6° | 0.2° |
| N | C13 | C | H6 | 0.7° | 0.3° |
| O1 | N | C13 | C4 | 0.1° | 0.0° |
| N | O1 | C5 | C4 | 1.3° | 0.4° |
| N | O1 | C5 | C6 | 178.6° | 180.0° |
| C13 | C4 | C3 | C2 | 0.1° | 0.1° |
| C13 | C4 | C5 | O1 | 1.2° | 0.4° |
| C13 | C4 | C3 | C5 | 178.5° | 180.0° |
| C13 | C4 | C5 | C6 | 178.1° | 180.0° |
| C13 | C4 | C3 | H4 | 179.8° | 180.0° |
| C4 | C13 | C | H6 | 179.5° | 180.0° |
| N3 | N4 | C14 | H5 | 180.0° | 179.9° |
| N3 | N4 | C14 | C2 | 178.9° | 180.0° |
| N3 | N4 | C14 | N1 | 0.0° | 0.3° |
| N4 | N3 | N2 | N1 | 0.5° | 0.3° |
| N4 | C14 | C2 | N1 | 178.7° | 179.6° |
| N4 | C14 | C2 | C3 | 178.7° | 179.7° |
| C14 | N4 | N3 | N2 | 0.3° | 0.0° |
| N4 | C14 | N1 | N2 | 0.3° | 0.5° |
| C14 | C2 | C3 | C4 | 178.8° | 179.9° |
| C2 | C14 | N1 | N2 | 179.1° | 179.8° |
| C14 | C2 | C1 | H3 | 1.2° | 0.0° |
| C14 | C2 | C3 | H4 | 1.1° | 0.0° |
| C2 | C14 | N4 | H5 | 1.1° | 0.1° |
| C3 | C2 | C14 | N1 | 0.0° | 0.1° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 178.3° | 180.0° |
| C3 | C2 | C1 | H3 | 179.7° | 180.0° |
| O1 | C5 | C4 | C3 | 179.8° | 179.7° |
| O1 | C5 | C4 | C6 | 177.0° | 179.6° |
| O1 | C5 | C6 | C11 | 30.4° | 134.1° |
| O1 | C5 | C6 | C7 | 146.5° | 45.9° |
| N3 | N2 | N1 | C14 | 0.5° | 0.5° |
| N2 | N3 | N4 | H5 | 179.7° | 179.9° |
| N1 | C14 | N4 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 3.3° | 0.1° |
| C4 | C5 | C6 | C11 | 153.0° | 46.4° |
| C4 | C5 | C6 | C7 | 30.2° | 133.6° |
| C5 | C4 | C3 | H4 | 1.7° | 0.0° |
| C5 | C6 | C11 | C7 | 177.0° | 180.0° |
| C5 | C6 | C11 | C10 | 178.1° | 180.0° |
| C5 | C6 | C7 | C8 | 178.1° | 179.4° |
| C5 | C6 | C11 | H1 | 2.0° | 0.3° |
| C5 | C6 | C7 | H7 | 1.9° | 0.0° |
| C6 | C11 | C10 | H1 | 180.0° | 179.8° |
| C11 | C6 | C7 | C8 | 1.2° | 0.6° |
| C6 | C11 | C10 | C9 | 0.1° | 0.3° |
| C6 | C11 | C10 | H2 | 179.9° | 179.7° |
| C11 | C6 | C7 | H7 | 178.8° | 180.0° |
| C7 | C6 | C11 | C10 | 1.1° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.4° |
| C6 | C7 | C8 | C9 | 0.3° | 0.8° |
| C7 | C6 | C11 | H1 | 178.9° | 179.7° |
| C6 | C7 | C8 | H8 | 179.7° | 180.0° |
| C11 | C10 | C9 | H2 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.8° | 0.0° |
| C11 | C10 | C9 | O | 178.1° | 179.9° |
| C7 | C8 | C9 | C10 | 0.7° | 0.5° |
| C7 | C8 | C9 | H8 | 180.0° | 179.2° |
| C7 | C8 | C9 | O | 178.2° | 179.4° |
| C10 | C9 | C8 | O | 177.5° | 179.9° |
| C10 | C9 | O | C12 | 52.1° | 180.0° |
| C9 | C10 | C11 | H1 | 179.9° | 180.0° |
| C10 | C9 | C8 | H8 | 179.3° | 179.7° |
| C8 | C9 | O | C12 | 130.5° | 0.1° |
| C8 | C9 | C10 | H2 | 179.2° | 180.0° |
| C9 | C8 | C7 | H7 | 179.7° | 179.8° |
| C9 | O | C12 | F1 | 41.4° | 60.1° |
| C9 | O | C12 | F | 80.1° | 180.0° |
| C9 | O | C12 | F2 | 161.0° | 60.0° |
| O | C9 | C10 | H2 | 1.9° | 0.1° |
| O | C9 | C8 | H8 | 1.8° | 0.2° |
| O | C12 | F1 | F | 121.1° | 120.0° |
| O | C12 | F1 | F2 | 118.0° | 120.0° |
| O | C12 | F | F2 | 117.6° | 120.0° |
| F1 | C12 | F | F2 | 121.2° | 120.0° |
| H1 | C11 | C10 | H2 | 0.1° | 0.0° |
| H3 | C1 | C | H6 | 0.2° | 0.0° |
| H7 | C7 | C8 | H8 | 0.3° | 0.5° |
