3IL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.37Å | 1.41Å | Aromatic |
| N1 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | C3 | doub | 1.34Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C9 | sing | 1.46Å | 1.39Å | Aromatic |
| C3 | C15 | sing | 1.51Å | 1.54Å | |
| C4 | C5 | doub | 1.37Å | 1.42Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.45Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.39Å | 1.44Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.41Å | 1.44Å | Aromatic |
| C10 | O11 | sing | 1.34Å | 1.25Å | |
| C10 | O12 | doub | 1.21Å | 1.26Å | |
| C10 | C13 | sing | 1.51Å | 1.54Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| C13 | O14 | sing | 1.43Å | 1.43Å | |
| C13 | C15 | sing | 1.53Å | 1.56Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8 | 103.9° | 109.9° |
| C2 | N1 | HN1 | 128.1° | 125.0° |
| N1 | C2 | C3 | 112.6° | 109.9° |
| N1 | C2 | H2 | 123.7° | 125.0° |
| C8 | N1 | HN1 | 128.0° | 125.1° |
| N1 | C8 | C7 | 128.9° | 133.5° |
| N1 | C8 | C9 | 110.7° | 107.2° |
| C3 | C2 | H2 | 123.7° | 125.0° |
| C2 | C3 | C9 | 105.3° | 107.0° |
| C2 | C3 | C15 | 124.0° | 126.5° |
| C9 | C3 | C15 | 130.7° | 126.5° |
| C3 | C9 | C4 | 132.6° | 134.0° |
| C3 | C9 | C8 | 107.5° | 106.0° |
| C3 | C15 | C13 | 115.6° | 109.5° |
| C3 | C15 | H151 | 106.1° | 109.5° |
| C3 | C15 | H152 | 107.5° | 109.5° |
| C5 | C4 | C9 | 118.9° | 119.8° |
| C5 | C4 | H4 | 120.6° | 120.1° |
| C4 | C5 | C6 | 121.0° | 120.5° |
| C4 | C5 | H5 | 119.5° | 119.8° |
| C9 | C4 | H4 | 120.6° | 120.1° |
| C4 | C9 | C8 | 119.9° | 119.9° |
| C6 | C5 | H5 | 119.5° | 119.7° |
| C5 | C6 | C7 | 120.9° | 120.7° |
| C5 | C6 | H6 | 119.5° | 119.7° |
| C7 | C6 | H6 | 119.6° | 119.7° |
| C6 | C7 | C8 | 119.0° | 119.8° |
| C6 | C7 | H7 | 120.5° | 120.1° |
| C8 | C7 | H7 | 120.5° | 120.1° |
| C7 | C8 | C9 | 120.3° | 119.3° |
| O11 | C10 | O12 | 121.9° | 120.0° |
| O11 | C10 | C13 | 118.9° | 120.0° |
| C10 | O11 | H11 | 109.5° | 120.0° |
| O12 | C10 | C13 | 119.2° | 120.0° |
| C10 | C13 | O14 | 107.1° | 109.5° |
| C10 | C13 | C15 | 113.2° | 109.5° |
| C10 | C13 | H13 | 108.4° | 109.5° |
| O14 | C13 | C15 | 109.2° | 109.5° |
| O14 | C13 | H13 | 112.6° | 109.5° |
| C13 | O14 | H14 | 109.5° | 106.8° |
| C15 | C13 | H13 | 106.4° | 109.5° |
| C13 | C15 | H151 | 106.1° | 109.5° |
| C13 | C15 | H152 | 107.5° | 109.5° |
| H151 | C15 | H152 | 114.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C8 | HN1 | 180.0° | 179.9° |
| N1 | C2 | C3 | H2 | 180.0° | 179.9° |
| N1 | C2 | C3 | C9 | 0.0° | 0.3° |
| N1 | C2 | C3 | C15 | 180.0° | 180.0° |
| C2 | N1 | C8 | C7 | 180.0° | 180.0° |
| C2 | N1 | C8 | C9 | 0.0° | 0.2° |
| C8 | N1 | C2 | C3 | 0.0° | 0.1° |
| C8 | N1 | C2 | H2 | 180.0° | 180.0° |
| N1 | C8 | C9 | C3 | 0.0° | 0.4° |
| N1 | C8 | C9 | C4 | 179.9° | 179.6° |
| N1 | C8 | C7 | C6 | 180.0° | 180.0° |
| N1 | C8 | C7 | C9 | 180.0° | 179.8° |
| N1 | C8 | C7 | H7 | 0.0° | 0.0° |
| HN1 | N1 | C2 | C3 | 180.0° | 180.0° |
| HN1 | N1 | C2 | H2 | 0.0° | 0.1° |
| HN1 | N1 | C8 | C7 | 0.0° | 0.1° |
| HN1 | N1 | C8 | C9 | 180.0° | 179.7° |
| C2 | C3 | C9 | C15 | 180.0° | 179.6° |
| C2 | C3 | C9 | C4 | 179.9° | 179.5° |
| C2 | C3 | C9 | C8 | 0.0° | 0.4° |
| C2 | C3 | C15 | C13 | 115.1° | 94.9° |
| C2 | C3 | C15 | H151 | 2.1° | 145.1° |
| C2 | C3 | C15 | H152 | 124.9° | 25.1° |
| H2 | C2 | C3 | C9 | 180.0° | 179.8° |
| H2 | C2 | C3 | C15 | 0.0° | 0.2° |
| C3 | C9 | C4 | C5 | 180.0° | 179.6° |
| C3 | C9 | C4 | C8 | 179.9° | 179.0° |
| C3 | C9 | C4 | H4 | 0.1° | 0.7° |
| C3 | C9 | C8 | C7 | 180.0° | 179.8° |
| C9 | C3 | C15 | C13 | 64.9° | 84.6° |
| C9 | C3 | C15 | H151 | 177.8° | 35.4° |
| C9 | C3 | C15 | H152 | 55.1° | 155.3° |
| C15 | C3 | C9 | C4 | 0.0° | 0.8° |
| C15 | C3 | C9 | C8 | 180.0° | 179.9° |
| C3 | C15 | C13 | C10 | 172.5° | 175.1° |
| C3 | C15 | C13 | O14 | 53.3° | 65.0° |
| C3 | C15 | C13 | H151 | 117.2° | 120.0° |
| C3 | C15 | C13 | H152 | 120.0° | 120.1° |
| C3 | C15 | C13 | H13 | 68.5° | 55.0° |
| C3 | C15 | H151 | H152 | 118.3° | 120.0° |
| C5 | C4 | C9 | H4 | 180.0° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C9 | C8 | 0.1° | 0.6° |
| C9 | C4 | C5 | C6 | 0.1° | 0.3° |
| C9 | C4 | C5 | H5 | 179.9° | 179.7° |
| C4 | C9 | C8 | C7 | 0.0° | 0.5° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H4 | C4 | C9 | C8 | 179.9° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.1° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| H5 | C5 | C6 | C7 | 180.0° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.2° |
| H6 | C6 | C7 | C8 | 180.0° | 180.0° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| H7 | C7 | C8 | C9 | 180.0° | 179.7° |
| O11 | C10 | O12 | C13 | 179.9° | 179.9° |
| O11 | C10 | C13 | O14 | 179.9° | 175.0° |
| O11 | C10 | C13 | C15 | 59.7° | 65.0° |
| O11 | C10 | C13 | H13 | 58.1° | 55.0° |
| O12 | C10 | O11 | H11 | 0.0° | 0.1° |
| O12 | C10 | C13 | O14 | 0.0° | 4.9° |
| O12 | C10 | C13 | C15 | 120.4° | 115.0° |
| O12 | C10 | C13 | H13 | 121.7° | 124.9° |
| C13 | C10 | O11 | H11 | 179.8° | 180.0° |
| C10 | C13 | O14 | C15 | 123.0° | 120.0° |
| C10 | C13 | O14 | H13 | 119.1° | 120.0° |
| C10 | C13 | C15 | H13 | 119.0° | 120.0° |
| C10 | C13 | O14 | H14 | 75.1° | 60.0° |
| C10 | C13 | C15 | H151 | 55.3° | 64.9° |
| C10 | C13 | C15 | H152 | 67.5° | 55.0° |
| O14 | C13 | C15 | H13 | 121.7° | 120.0° |
| O14 | C13 | C15 | H151 | 64.0° | 55.0° |
| O14 | C13 | C15 | H152 | 173.3° | 175.0° |
| C15 | C13 | O14 | H14 | 161.9° | 60.0° |
| C13 | C15 | H151 | H152 | 118.3° | 120.0° |
| H13 | C13 | O14 | H14 | 44.0° | 180.0° |
| H13 | C13 | C15 | H151 | 174.3° | 175.0° |
| H13 | C13 | C15 | H152 | 51.5° | 65.0° |
