NE1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL18 | C10 | sing | 1.74Å | 1.77Å | |
| C10 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C9 | CL17 | sing | 1.74Å | 1.74Å | |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | CL16 | sing | 1.74Å | 1.80Å | |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C7 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | C4 | sing | 1.48Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | CL14 | sing | 1.74Å | 1.74Å | |
| C2 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | CL13 | sing | 1.74Å | 1.79Å | |
| C6 | C1 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | O15 | sing | 1.36Å | 1.37Å | |
| O15 | HO15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL18 | C10 | C9 | 122.0° | 119.9° |
| CL18 | C10 | C11 | 117.7° | 119.9° |
| C9 | C10 | C11 | 120.3° | 120.3° |
| C10 | C9 | CL17 | 119.6° | 120.0° |
| C10 | C9 | C8 | 121.7° | 120.0° |
| C10 | C11 | C12 | 118.5° | 120.1° |
| C10 | C11 | H11 | 120.7° | 119.9° |
| CL17 | C9 | C8 | 118.7° | 120.0° |
| C9 | C8 | CL16 | 118.7° | 120.1° |
| C9 | C8 | C7 | 119.2° | 119.8° |
| CL16 | C8 | C7 | 121.9° | 120.1° |
| C8 | C7 | C12 | 117.2° | 119.8° |
| C8 | C7 | C4 | 121.4° | 120.1° |
| C12 | C11 | H11 | 120.7° | 119.9° |
| C11 | C12 | C7 | 123.0° | 119.9° |
| C11 | C12 | H12 | 118.5° | 120.0° |
| C7 | C12 | H12 | 118.5° | 120.0° |
| C12 | C7 | C4 | 121.4° | 120.1° |
| C7 | C4 | C3 | 120.0° | 120.1° |
| C7 | C4 | C5 | 122.6° | 120.1° |
| C3 | C4 | C5 | 117.4° | 119.9° |
| C4 | C3 | C2 | 120.0° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C4 | C5 | C6 | 122.7° | 120.0° |
| C4 | C5 | H5 | 118.7° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C3 | C2 | CL14 | 118.1° | 120.0° |
| C3 | C2 | C1 | 121.3° | 120.0° |
| CL14 | C2 | C1 | 120.6° | 120.0° |
| C2 | C1 | C6 | 120.3° | 120.2° |
| C2 | C1 | O15 | 121.3° | 119.9° |
| C6 | C5 | H5 | 118.7° | 120.0° |
| C5 | C6 | CL13 | 120.9° | 120.0° |
| C5 | C6 | C1 | 118.5° | 120.0° |
| CL13 | C6 | C1 | 120.6° | 120.0° |
| C6 | C1 | O15 | 118.4° | 119.9° |
| C1 | O15 | HO15 | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL18 | C10 | C9 | C11 | 179.5° | 180.0° |
| CL18 | C10 | C9 | CL17 | 1.0° | 0.0° |
| CL18 | C10 | C9 | C8 | 179.8° | 179.8° |
| CL18 | C10 | C11 | C12 | 179.8° | 180.0° |
| CL18 | C10 | C11 | H11 | 0.1° | 0.0° |
| C10 | C9 | CL17 | C8 | 178.9° | 179.8° |
| C10 | C9 | C8 | CL16 | 174.3° | 180.0° |
| C10 | C9 | C8 | C7 | 0.6° | 0.4° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C9 | C10 | C11 | H11 | 179.7° | 180.0° |
| C11 | C10 | C9 | CL17 | 178.5° | 180.0° |
| C11 | C10 | C9 | C8 | 0.3° | 0.2° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 0.5° | 0.0° |
| C10 | C11 | C12 | H12 | 179.5° | 180.0° |
| CL17 | C9 | C8 | CL16 | 4.5° | 0.2° |
| CL17 | C9 | C8 | C7 | 179.4° | 179.8° |
| C9 | C8 | CL16 | C7 | 174.7° | 179.5° |
| C9 | C8 | C7 | C12 | 1.3° | 0.5° |
| C9 | C8 | C7 | C4 | 177.9° | 179.8° |
| CL16 | C8 | C7 | C12 | 173.4° | 180.0° |
| CL16 | C8 | C7 | C4 | 7.4° | 0.2° |
| C8 | C7 | C12 | C11 | 1.4° | 0.3° |
| C8 | C7 | C12 | C4 | 179.2° | 179.7° |
| C8 | C7 | C12 | H12 | 178.6° | 179.8° |
| C8 | C7 | C4 | C3 | 142.6° | 129.7° |
| C8 | C7 | C4 | C5 | 39.4° | 50.3° |
| C11 | C12 | C7 | H12 | 180.0° | 180.0° |
| C11 | C12 | C7 | C4 | 177.9° | 180.0° |
| H11 | C11 | C12 | C7 | 179.5° | 180.0° |
| H11 | C11 | C12 | H12 | 0.5° | 0.0° |
| C12 | C7 | C4 | C3 | 38.2° | 50.0° |
| C12 | C7 | C4 | C5 | 139.8° | 130.0° |
| H12 | C12 | C7 | C4 | 2.1° | 0.0° |
| C7 | C4 | C3 | C5 | 178.1° | 180.0° |
| C7 | C4 | C3 | C2 | 179.0° | 179.7° |
| C7 | C4 | C3 | H3 | 0.9° | 0.0° |
| C7 | C4 | C5 | C6 | 179.0° | 180.0° |
| C7 | C4 | C5 | H5 | 1.0° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.8° |
| C4 | C3 | C2 | CL14 | 179.5° | 180.0° |
| C4 | C3 | C2 | C1 | 0.4° | 0.5° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C3 | C4 | C5 | H5 | 179.0° | 180.0° |
| C5 | C4 | C3 | C2 | 1.0° | 0.3° |
| C5 | C4 | C3 | H3 | 179.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | CL13 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.0° |
| C3 | C2 | CL14 | C1 | 180.0° | 179.5° |
| C3 | C2 | C1 | C6 | 0.1° | 0.6° |
| C3 | C2 | C1 | O15 | 179.9° | 179.7° |
| H3 | C3 | C2 | CL14 | 0.5° | 0.2° |
| H3 | C3 | C2 | C1 | 179.5° | 179.7° |
| CL14 | C2 | C1 | C6 | 179.9° | 180.0° |
| CL14 | C2 | C1 | O15 | 0.1° | 0.3° |
| C2 | C1 | C6 | C5 | 0.1° | 0.3° |
| C2 | C1 | C6 | CL13 | 179.4° | 179.8° |
| C2 | C1 | C6 | O15 | 179.8° | 179.7° |
| C2 | C1 | O15 | HO15 | 86.7° | 90.3° |
| C5 | C6 | CL13 | C1 | 179.5° | 180.0° |
| C5 | C6 | C1 | O15 | 179.9° | 180.0° |
| H5 | C5 | C6 | CL13 | 0.0° | 0.0° |
| H5 | C5 | C6 | C1 | 179.5° | 180.0° |
| CL13 | C6 | C1 | O15 | 0.4° | 0.0° |
| C6 | C1 | O15 | HO15 | 93.1° | 90.0° |
