NE2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL17 | C9 | sing | 1.74Å | 1.72Å | |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | CL16 | sing | 1.74Å | 1.77Å | |
| C10 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | C3 | sing | 1.48Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | CL14 | sing | 1.74Å | 1.73Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | O15 | sing | 1.36Å | 1.38Å | |
| C6 | C1 | sing | 1.39Å | 1.36Å | Aromatic |
| O15 | HO15 | sing | 0.97Å | 0.95Å | |
| C1 | CL13 | sing | 1.74Å | 1.76Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL17 | C9 | C8 | 119.3° | 120.0° |
| CL17 | C9 | C10 | 119.2° | 120.0° |
| C8 | C9 | C10 | 121.4° | 120.0° |
| C9 | C8 | C7 | 121.6° | 119.9° |
| C9 | C8 | H8 | 119.2° | 120.0° |
| C9 | C10 | CL16 | 122.0° | 119.9° |
| C9 | C10 | C11 | 118.9° | 120.2° |
| C7 | C8 | H8 | 119.2° | 120.1° |
| C8 | C7 | C12 | 115.0° | 119.8° |
| C8 | C7 | C3 | 121.6° | 120.1° |
| CL16 | C10 | C11 | 119.1° | 119.9° |
| C10 | C11 | C12 | 119.8° | 120.1° |
| C10 | C11 | H11 | 120.1° | 119.9° |
| C12 | C11 | H11 | 120.1° | 119.9° |
| C11 | C12 | C7 | 123.3° | 119.9° |
| C11 | C12 | H12 | 118.4° | 120.0° |
| C7 | C12 | H12 | 118.3° | 120.1° |
| C12 | C7 | C3 | 123.4° | 120.1° |
| C7 | C3 | C2 | 123.4° | 120.1° |
| C7 | C3 | C4 | 121.4° | 120.0° |
| C2 | C3 | C4 | 115.2° | 119.9° |
| C3 | C2 | C1 | 123.4° | 119.9° |
| C3 | C2 | H2 | 118.3° | 120.0° |
| C3 | C4 | C5 | 121.4° | 119.9° |
| C3 | C4 | H4 | 119.3° | 120.0° |
| C1 | C2 | H2 | 118.3° | 120.1° |
| C2 | C1 | C6 | 119.5° | 120.1° |
| C2 | C1 | CL13 | 121.2° | 120.0° |
| C5 | C4 | H4 | 119.3° | 120.0° |
| C4 | C5 | CL14 | 119.2° | 120.0° |
| C4 | C5 | C6 | 121.5° | 120.1° |
| CL14 | C5 | C6 | 119.3° | 120.0° |
| C5 | C6 | O15 | 121.5° | 119.9° |
| C5 | C6 | C1 | 119.0° | 120.1° |
| O15 | C6 | C1 | 119.4° | 120.0° |
| C6 | O15 | HO15 | 109.5° | 106.8° |
| C6 | C1 | CL13 | 119.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL17 | C9 | C8 | C10 | 179.6° | 179.7° |
| CL17 | C9 | C8 | C7 | 179.6° | 179.7° |
| CL17 | C9 | C8 | H8 | 0.4° | 0.2° |
| CL17 | C9 | C10 | CL16 | 0.4° | 0.0° |
| CL17 | C9 | C10 | C11 | 179.5° | 179.9° |
| C9 | C8 | C7 | H8 | 180.0° | 179.5° |
| C8 | C9 | C10 | CL16 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.1° | 0.2° |
| C9 | C8 | C7 | C12 | 0.1° | 0.6° |
| C9 | C8 | C7 | C3 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 0.0° | 0.5° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C9 | C10 | CL16 | C11 | 179.9° | 179.9° |
| C9 | C10 | C11 | C12 | 0.1° | 0.1° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C8 | C7 | C12 | C11 | 0.1° | 0.3° |
| C8 | C7 | C12 | C3 | 179.9° | 179.7° |
| C8 | C7 | C12 | H12 | 179.9° | 179.7° |
| C8 | C7 | C3 | C2 | 143.1° | 139.9° |
| C8 | C7 | C3 | C4 | 36.9° | 40.0° |
| H8 | C8 | C7 | C12 | 179.9° | 179.9° |
| H8 | C8 | C7 | C3 | 0.0° | 0.2° |
| CL16 | C10 | C11 | C12 | 180.0° | 180.0° |
| CL16 | C10 | C11 | H11 | 0.0° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C7 | 0.0° | 0.0° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C11 | C12 | C7 | H12 | 180.0° | 180.0° |
| C11 | C12 | C7 | C3 | 180.0° | 180.0° |
| H11 | C11 | C12 | C7 | 180.0° | 180.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
| C12 | C7 | C3 | C2 | 37.0° | 39.7° |
| C12 | C7 | C3 | C4 | 143.0° | 140.3° |
| H12 | C12 | C7 | C3 | 0.0° | 0.1° |
| C7 | C3 | C2 | C4 | 180.0° | 179.9° |
| C7 | C3 | C2 | C1 | 180.0° | 179.8° |
| C7 | C3 | C2 | H2 | 0.1° | 0.0° |
| C7 | C3 | C4 | C5 | 179.9° | 180.0° |
| C7 | C3 | C4 | H4 | 0.1° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.5° |
| C3 | C2 | C1 | CL13 | 179.6° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.3° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | CL14 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | O15 | 179.9° | 179.7° |
| C2 | C1 | C6 | CL13 | 179.7° | 179.5° |
| H2 | C2 | C1 | C6 | 179.8° | 179.7° |
| H2 | C2 | C1 | CL13 | 0.4° | 0.2° |
| C4 | C5 | CL14 | C6 | 179.7° | 180.0° |
| C4 | C5 | C6 | O15 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.3° |
| H4 | C4 | C5 | CL14 | 0.5° | 0.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| CL14 | C5 | C6 | O15 | 0.4° | 0.0° |
| CL14 | C5 | C6 | C1 | 179.6° | 179.8° |
| C5 | C6 | O15 | C1 | 180.0° | 179.8° |
| C5 | C6 | O15 | HO15 | 100.8° | 90.0° |
| C5 | C6 | C1 | CL13 | 179.7° | 180.0° |
| O15 | C6 | C1 | CL13 | 0.4° | 0.2° |
| C1 | C6 | O15 | HO15 | 79.2° | 90.2° |
