JNS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C14 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | C15 | sing | 1.47Å | 1.46Å | |
| C9 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C16 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | sing | 1.39Å | 1.36Å | Aromatic |
| C11 | O21 | sing | 1.37Å | 1.37Å | |
| C12 | O22 | sing | 1.36Å | 1.37Å | |
| C14 | C15 | doub | 1.35Å | 1.34Å | |
| C16 | O19 | sing | 1.35Å | 1.26Å | |
| C16 | O20 | doub | 1.22Å | 1.26Å | |
| C17 | O21 | sing | 1.44Å | 1.43Å | |
| C17 | O22 | sing | 1.44Å | 1.43Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 120.3° | 120.2° |
| C1 | C2 | C5 | 119.5° | 120.4° |
| C2 | C1 | H1 | 119.9° | 119.9° |
| C1 | C2 | H2 | 120.3° | 119.8° |
| C1 | C3 | C7 | 120.6° | 119.8° |
| C3 | C1 | H1 | 119.8° | 119.9° |
| C1 | C3 | H3 | 119.7° | 120.1° |
| C2 | C5 | C10 | 120.1° | 120.2° |
| C5 | C2 | H2 | 120.2° | 119.8° |
| C2 | C5 | H5 | 120.0° | 119.9° |
| C3 | C7 | C10 | 118.6° | 119.7° |
| C3 | C7 | C14 | 126.2° | 120.1° |
| C7 | C3 | H3 | 119.7° | 120.1° |
| C6 | C4 | C8 | 121.2° | 120.2° |
| C4 | C6 | C11 | 117.7° | 120.6° |
| C6 | C4 | H4 | 119.4° | 119.9° |
| C4 | C6 | H6 | 121.1° | 119.7° |
| C4 | C8 | C9 | 120.5° | 119.6° |
| C4 | C8 | C15 | 120.3° | 120.2° |
| C8 | C4 | H4 | 119.4° | 119.9° |
| C5 | C10 | C7 | 120.9° | 119.8° |
| C10 | C5 | H5 | 120.0° | 119.9° |
| C5 | C10 | H10 | 119.6° | 120.1° |
| C6 | C11 | C12 | 121.2° | 120.2° |
| C6 | C11 | O21 | 126.8° | 131.3° |
| C11 | C6 | H6 | 121.2° | 119.7° |
| C10 | C7 | C14 | 115.2° | 120.2° |
| C7 | C10 | H10 | 119.6° | 120.1° |
| C7 | C14 | C15 | 130.1° | 120.0° |
| C7 | C14 | H14 | 115.0° | 120.0° |
| C9 | C8 | C15 | 119.2° | 120.2° |
| C8 | C9 | C12 | 117.3° | 119.5° |
| C8 | C9 | C16 | 123.3° | 120.2° |
| C8 | C15 | C14 | 127.7° | 120.0° |
| C8 | C15 | H15 | 116.1° | 120.0° |
| C12 | C9 | C16 | 119.4° | 120.2° |
| C9 | C12 | C11 | 122.2° | 119.9° |
| C9 | C12 | O22 | 125.7° | 131.5° |
| C9 | C16 | O19 | 118.1° | 120.0° |
| C9 | C16 | O20 | 116.5° | 119.9° |
| C12 | C11 | O21 | 112.0° | 108.5° |
| C11 | C12 | O22 | 112.2° | 108.7° |
| C11 | O21 | C17 | 99.6° | 105.5° |
| C12 | O22 | C17 | 99.4° | 105.5° |
| C15 | C14 | H14 | 115.0° | 120.0° |
| C14 | C15 | H15 | 116.1° | 120.0° |
| O19 | C16 | O20 | 125.4° | 120.1° |
| C16 | O19 | H19 | 109.5° | 117.0° |
| O21 | C17 | O22 | 113.2° | 103.7° |
| O21 | C17 | H171 | 108.5° | 110.6° |
| O21 | C17 | H172 | 108.5° | 110.6° |
| O22 | C17 | H171 | 108.5° | 110.6° |
| O22 | C17 | H172 | 108.5° | 110.6° |
| H171 | C17 | H172 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C5 | H2 | 180.0° | 180.0° |
| C2 | C1 | C3 | C7 | 0.2° | 0.0° |
| C1 | C2 | C5 | C10 | 0.2° | 0.0° |
| C2 | C1 | C3 | H3 | 179.8° | 179.9° |
| C1 | C2 | C5 | H5 | 179.9° | 179.9° |
| C3 | C1 | C2 | C5 | 0.2° | 0.0° |
| C1 | C3 | C7 | H3 | 180.0° | 179.9° |
| C1 | C3 | C7 | C10 | 0.1° | 0.0° |
| C1 | C3 | C7 | C14 | 179.9° | 179.9° |
| C3 | C1 | C2 | H2 | 179.7° | 180.0° |
| C2 | C5 | C10 | H5 | 180.0° | 179.9° |
| C2 | C5 | C10 | C7 | 0.1° | 0.0° |
| C5 | C2 | C1 | H1 | 179.8° | 179.7° |
| C2 | C5 | C10 | H10 | 179.9° | 179.9° |
| C3 | C7 | C10 | C5 | 0.0° | 0.0° |
| C3 | C7 | C10 | C14 | 179.8° | 179.9° |
| C3 | C7 | C14 | C15 | 18.1° | 34.8° |
| C7 | C3 | C1 | H1 | 179.8° | 179.7° |
| C3 | C7 | C10 | H10 | 180.0° | 179.9° |
| C3 | C7 | C14 | H14 | 161.9° | 145.3° |
| C6 | C4 | C8 | H4 | 180.0° | 179.8° |
| C4 | C6 | C11 | H6 | 180.0° | 180.0° |
| C6 | C4 | C8 | C9 | 0.7° | 0.0° |
| C6 | C4 | C8 | C15 | 179.8° | 180.0° |
| C4 | C6 | C11 | C12 | 0.1° | 0.0° |
| C4 | C6 | C11 | O21 | 179.9° | 180.0° |
| C8 | C4 | C6 | C11 | 0.3° | 0.0° |
| C4 | C8 | C9 | C15 | 179.2° | 180.0° |
| C4 | C8 | C9 | C12 | 0.5° | 0.0° |
| C4 | C8 | C9 | C16 | 179.7° | 179.9° |
| C4 | C8 | C15 | C14 | 55.8° | 41.4° |
| C8 | C4 | C6 | H6 | 179.7° | 180.0° |
| C4 | C8 | C15 | H15 | 124.1° | 138.6° |
| C5 | C10 | C7 | H10 | 180.0° | 179.9° |
| C5 | C10 | C7 | C14 | 179.9° | 179.9° |
| C10 | C5 | C2 | H2 | 179.8° | 180.0° |
| C6 | C11 | C12 | C9 | 0.3° | 0.0° |
| C6 | C11 | C12 | O21 | 179.9° | 179.9° |
| C6 | C11 | C12 | O22 | 179.9° | 180.0° |
| C6 | C11 | O21 | C17 | 169.0° | 162.7° |
| C11 | C6 | C4 | H4 | 179.7° | 179.8° |
| C10 | C7 | C14 | C15 | 162.1° | 145.3° |
| C10 | C7 | C3 | H3 | 179.9° | 179.9° |
| C7 | C10 | C5 | H5 | 180.0° | 179.9° |
| C10 | C7 | C14 | H14 | 17.9° | 34.7° |
| C7 | C14 | C15 | C8 | 2.2° | 8.8° |
| C7 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | C7 | C3 | H3 | 0.1° | 0.0° |
| C14 | C7 | C10 | H10 | 0.1° | 0.2° |
| C7 | C14 | C15 | H15 | 177.8° | 171.2° |
| C8 | C9 | C12 | C16 | 179.8° | 179.9° |
| C8 | C9 | C12 | C11 | 0.0° | 0.0° |
| C8 | C9 | C12 | O22 | 179.6° | 180.0° |
| C9 | C8 | C15 | C14 | 125.0° | 138.6° |
| C8 | C9 | C16 | O19 | 41.2° | 90.0° |
| C8 | C9 | C16 | O20 | 139.3° | 90.0° |
| C9 | C8 | C4 | H4 | 179.3° | 179.8° |
| C9 | C8 | C15 | H15 | 55.0° | 41.4° |
| C15 | C8 | C9 | C12 | 179.7° | 180.0° |
| C15 | C8 | C9 | C16 | 0.6° | 0.1° |
| C8 | C15 | C14 | H15 | 180.0° | 180.0° |
| C15 | C8 | C4 | H4 | 0.2° | 0.2° |
| C8 | C15 | C14 | H14 | 177.8° | 171.2° |
| C9 | C12 | C11 | O22 | 179.7° | 180.0° |
| C9 | C12 | C11 | O21 | 179.8° | 180.0° |
| C12 | C9 | C16 | O19 | 139.0° | 89.9° |
| C12 | C9 | C16 | O20 | 40.5° | 90.1° |
| C9 | C12 | O22 | C17 | 168.7° | 162.7° |
| C16 | C9 | C12 | C11 | 179.8° | 179.9° |
| C16 | C9 | C12 | O22 | 0.2° | 0.0° |
| C9 | C16 | O19 | O20 | 179.5° | 180.0° |
| C9 | C16 | O19 | H19 | 179.5° | 180.0° |
| C12 | C11 | O21 | C17 | 11.1° | 17.4° |
| C11 | C12 | O22 | C17 | 10.9° | 17.3° |
| C12 | C11 | C6 | H6 | 179.9° | 180.0° |
| O21 | C11 | C12 | O22 | 0.1° | 0.1° |
| C11 | O21 | C17 | O22 | 18.8° | 27.2° |
| O21 | C11 | C6 | H6 | 0.1° | 0.0° |
| C11 | O21 | C17 | H171 | 139.4° | 145.8° |
| C11 | O21 | C17 | H172 | 101.7° | 91.4° |
| C12 | O22 | C17 | O21 | 18.7° | 27.2° |
| C12 | O22 | C17 | H171 | 139.3° | 145.7° |
| C12 | O22 | C17 | H172 | 101.8° | 91.4° |
| O20 | C16 | O19 | H19 | 0.0° | 0.1° |
| O21 | C17 | O22 | H171 | 120.6° | 118.5° |
| O21 | C17 | O22 | H172 | 120.5° | 118.6° |
| O21 | C17 | H171 | H172 | 118.2° | 122.8° |
| O22 | C17 | H171 | H172 | 118.3° | 122.9° |
| H1 | C1 | C2 | H2 | 0.2° | 0.3° |
| H1 | C1 | C3 | H3 | 0.2° | 0.2° |
| H2 | C2 | C5 | H5 | 0.2° | 0.1° |
| H5 | C5 | C10 | H10 | 0.0° | 0.0° |
| H4 | C4 | C6 | H6 | 0.3° | 0.2° |
| H14 | C14 | C15 | H15 | 2.2° | 8.9° |
