NJ8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | O7 | sing | 1.36Å | 1.37Å | |
| C6 | O17 | sing | 1.36Å | 1.36Å | |
| O7 | C8 | sing | 1.36Å | 1.37Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| CL16 | C9 | sing | 1.74Å | 1.79Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C15 | sing | 1.43Å | 1.28Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | N20 | trip | 1.14Å | 1.16Å | |
| O17 | HO17 | sing | 0.97Å | 0.95Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.0° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | C21 | 119.8° | 119.9° |
| C1 | C2 | C3 | 120.0° | 120.2° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C1 | C6 | C5 | 119.9° | 119.8° |
| C1 | C6 | O17 | 120.2° | 120.1° |
| C21 | C2 | C3 | 120.2° | 119.9° |
| C2 | C21 | C22 | 110.3° | 109.5° |
| C2 | C21 | H21 | 109.2° | 109.5° |
| C2 | C21 | H21A | 109.2° | 109.5° |
| C2 | C3 | C4 | 119.9° | 120.1° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C4 | C3 | H3 | 120.1° | 119.9° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.2° | 119.9° |
| C4 | C5 | O7 | 120.0° | 120.1° |
| C6 | C5 | O7 | 119.8° | 120.1° |
| C5 | C6 | O17 | 119.9° | 120.1° |
| C5 | O7 | C8 | 117.3° | 117.9° |
| C6 | O17 | HO17 | 109.5° | 114.0° |
| O7 | C8 | C9 | 122.0° | 119.9° |
| O7 | C8 | C13 | 117.9° | 119.9° |
| C9 | C8 | C13 | 120.0° | 120.2° |
| C8 | C9 | CL16 | 121.3° | 120.0° |
| C8 | C9 | C10 | 120.1° | 120.1° |
| C8 | C13 | C12 | 120.1° | 120.1° |
| C8 | C13 | H13 | 120.0° | 120.0° |
| CL16 | C9 | C10 | 118.7° | 120.0° |
| C9 | C10 | C11 | 119.6° | 119.9° |
| C9 | C10 | H10 | 120.2° | 120.0° |
| C11 | C10 | H10 | 120.2° | 120.1° |
| C10 | C11 | C12 | 120.4° | 119.8° |
| C10 | C11 | C15 | 121.7° | 120.1° |
| C12 | C11 | C15 | 117.9° | 120.1° |
| C11 | C12 | C13 | 119.8° | 119.9° |
| C11 | C12 | H12 | 120.1° | 120.0° |
| C11 | C15 | N20 | 178.2° | 180.0° |
| C13 | C12 | H12 | 120.1° | 120.1° |
| C12 | C13 | H13 | 119.9° | 119.9° |
| C22 | C21 | H21 | 109.2° | 109.5° |
| C22 | C21 | H21A | 109.2° | 109.5° |
| C21 | C22 | C23 | 111.0° | 109.5° |
| C21 | C22 | H22 | 108.9° | 109.5° |
| C21 | C22 | H22A | 109.0° | 109.5° |
| H21 | C21 | H21A | 109.7° | 109.5° |
| C23 | C22 | H22 | 109.0° | 109.5° |
| C23 | C22 | H22A | 109.0° | 109.5° |
| C22 | C23 | H23 | 109.5° | 109.5° |
| C22 | C23 | H23A | 109.5° | 109.4° |
| C22 | C23 | H23B | 109.5° | 109.5° |
| H22 | C22 | H22A | 110.0° | 109.4° |
| H23 | C23 | H23A | 109.5° | 109.5° |
| H23 | C23 | H23B | 109.4° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C21 | C3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C6 | O17 | 180.0° | 179.7° |
| C1 | C2 | C21 | C22 | 158.8° | 90.0° |
| C1 | C2 | C21 | H21 | 38.8° | 150.0° |
| C1 | C2 | C21 | H21A | 81.2° | 30.0° |
| C6 | C1 | C2 | C21 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C1 | C6 | C5 | O17 | 179.8° | 179.7° |
| C1 | C6 | C5 | O7 | 179.7° | 180.0° |
| C1 | C6 | O17 | HO17 | 180.0° | 90.1° |
| H1 | C1 | C2 | C21 | 0.1° | 0.3° |
| H1 | C1 | C2 | C3 | 179.9° | 179.7° |
| H1 | C1 | C6 | C5 | 179.8° | 179.7° |
| H1 | C1 | C6 | O17 | 0.0° | 0.0° |
| C21 | C2 | C3 | C4 | 180.0° | 180.0° |
| C21 | C2 | C3 | H3 | 0.0° | 0.0° |
| C2 | C21 | C22 | H21 | 120.0° | 120.0° |
| C2 | C21 | C22 | H21A | 120.0° | 120.0° |
| C2 | C21 | H21 | H21A | 119.6° | 120.0° |
| C2 | C21 | C22 | C23 | 117.7° | 180.0° |
| C2 | C21 | C22 | H22 | 122.2° | 60.0° |
| C2 | C21 | C22 | H22A | 2.3° | 60.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H4 | 179.6° | 180.0° |
| C3 | C2 | C21 | C22 | 21.2° | 90.0° |
| C3 | C2 | C21 | H21 | 141.1° | 30.0° |
| C3 | C2 | C21 | H21A | 98.9° | 150.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C3 | C4 | C5 | O7 | 179.8° | 180.0° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| H3 | C3 | C4 | H4 | 0.4° | 0.1° |
| C4 | C5 | C6 | O7 | 179.1° | 180.0° |
| C4 | C5 | C6 | O17 | 179.6° | 179.7° |
| C4 | C5 | O7 | C8 | 100.5° | 99.0° |
| H4 | C4 | C5 | C6 | 179.3° | 179.9° |
| H4 | C4 | C5 | O7 | 0.2° | 0.1° |
| C6 | C5 | O7 | C8 | 78.6° | 81.0° |
| C5 | C6 | O17 | HO17 | 0.2° | 90.2° |
| O7 | C5 | C6 | O17 | 0.5° | 0.3° |
| C5 | O7 | C8 | C9 | 177.1° | 174.1° |
| C5 | O7 | C8 | C13 | 2.9° | 5.7° |
| O7 | C8 | C9 | C13 | 180.0° | 179.8° |
| O7 | C8 | C9 | CL16 | 0.1° | 0.0° |
| O7 | C8 | C9 | C10 | 180.0° | 180.0° |
| O7 | C8 | C13 | C12 | 180.0° | 179.8° |
| O7 | C8 | C13 | H13 | 0.0° | 0.1° |
| C8 | C9 | CL16 | C10 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C9 | C8 | C13 | C12 | 0.0° | 0.4° |
| C9 | C8 | C13 | H13 | 180.0° | 179.7° |
| C13 | C8 | C9 | CL16 | 179.9° | 179.8° |
| C13 | C8 | C9 | C10 | 0.0° | 0.2° |
| C8 | C13 | C12 | C11 | 0.0° | 0.4° |
| C8 | C13 | C12 | H13 | 180.0° | 179.8° |
| C8 | C13 | C12 | H12 | 180.0° | 179.8° |
| CL16 | C9 | C10 | C11 | 179.9° | 180.0° |
| CL16 | C9 | C10 | H10 | 0.1° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C9 | C10 | C11 | C15 | 179.9° | 180.0° |
| C10 | C11 | C12 | C15 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.2° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C15 | N20 | 49.2° | 50.9° |
| H10 | C10 | C11 | C12 | 180.0° | 180.0° |
| H10 | C10 | C11 | C15 | 0.1° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C11 | C12 | C13 | H13 | 180.0° | 179.8° |
| C12 | C11 | C15 | N20 | 130.7° | 129.2° |
| C15 | C11 | C12 | C13 | 179.9° | 179.8° |
| C15 | C11 | C12 | H12 | 0.1° | 0.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.1° |
| C22 | C21 | H21 | H21A | 119.7° | 120.0° |
| C21 | C22 | C23 | H22 | 120.0° | 120.0° |
| C21 | C22 | C23 | H22A | 120.0° | 120.0° |
| C21 | C22 | H22 | H22A | 119.4° | 120.0° |
| C21 | C22 | C23 | H23 | 180.0° | 60.0° |
| C21 | C22 | C23 | H23A | 60.0° | 60.0° |
| C21 | C22 | C23 | H23B | 60.0° | 180.0° |
| H21 | C21 | C22 | C23 | 2.3° | 60.0° |
| H21 | C21 | C22 | H22 | 117.7° | 180.0° |
| H21 | C21 | C22 | H22A | 122.3° | 60.0° |
| H21A | C21 | C22 | C23 | 122.2° | 60.0° |
| H21A | C21 | C22 | H22 | 2.2° | 60.0° |
| H21A | C21 | C22 | H22A | 117.7° | 180.0° |
| C23 | C22 | H22 | H22A | 119.4° | 120.0° |
| C22 | C23 | H23 | H23A | 120.0° | 119.9° |
| C22 | C23 | H23 | H23B | 120.0° | 120.1° |
| C22 | C23 | H23A | H23B | 120.0° | 120.0° |
| H22 | C22 | C23 | H23 | 60.0° | 180.0° |
| H22 | C22 | C23 | H23A | 180.0° | 60.0° |
| H22 | C22 | C23 | H23B | 60.0° | 59.9° |
| H22A | C22 | C23 | H23 | 60.0° | 60.0° |
| H22A | C22 | C23 | H23A | 60.0° | 180.0° |
| H22A | C22 | C23 | H23B | 180.0° | 60.0° |
| H23 | C23 | H23A | H23B | 119.9° | 120.1° |
