SNJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.43Å | |
| C3 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| O | C | doub | 1.21Å | 1.22Å | |
| N1 | C | sing | 1.35Å | 1.43Å | |
| N1 | N | sing | 1.39Å | 1.39Å | |
| C | C1 | sing | 1.52Å | 1.52Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C2 | doub | 1.29Å | 1.33Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C9 | sing | 1.47Å | 1.46Å | |
| C14 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 120.8° | 120.1° |
| C5 | C4 | C3 | 117.8° | 119.9° |
| C5 | C4 | H1 | 121.1° | 120.1° |
| C4 | C5 | H2 | 119.6° | 120.0° |
| C5 | C6 | C7 | 121.0° | 120.2° |
| C6 | C5 | H2 | 119.6° | 120.0° |
| C5 | C6 | H3 | 119.5° | 119.9° |
| C4 | C3 | N1 | 120.5° | 120.1° |
| C4 | C3 | C8 | 121.9° | 119.9° |
| C3 | C4 | H1 | 121.1° | 120.0° |
| C6 | C7 | C8 | 119.1° | 120.0° |
| C7 | C6 | H3 | 119.5° | 119.9° |
| C6 | C7 | H4 | 120.4° | 120.0° |
| N1 | C3 | C8 | 117.6° | 120.1° |
| C3 | N1 | C | 127.4° | 124.4° |
| C3 | N1 | N | 118.9° | 124.4° |
| C3 | C8 | C7 | 119.4° | 119.9° |
| C3 | C8 | H5 | 120.3° | 120.0° |
| O | C | N1 | 126.0° | 127.3° |
| O | C | C1 | 129.7° | 127.3° |
| C | N1 | N | 113.6° | 111.2° |
| N1 | C | C1 | 104.3° | 105.3° |
| N1 | N | C2 | 106.7° | 112.8° |
| C | C1 | C2 | 101.7° | 103.7° |
| C | C1 | H8 | 111.4° | 110.5° |
| C | C1 | H9 | 111.4° | 110.5° |
| C8 | C7 | H4 | 120.5° | 119.9° |
| C7 | C8 | H5 | 120.3° | 120.1° |
| N | C2 | C1 | 113.6° | 106.9° |
| N | C2 | C9 | 123.5° | 126.6° |
| C1 | C2 | C9 | 122.8° | 126.5° |
| C2 | C1 | H8 | 111.3° | 110.6° |
| C2 | C1 | H9 | 111.4° | 110.6° |
| C2 | C9 | C14 | 120.5° | 120.1° |
| C2 | C9 | C10 | 118.6° | 120.1° |
| C9 | C14 | C13 | 119.3° | 119.8° |
| C14 | C9 | C10 | 120.9° | 119.7° |
| C9 | C14 | H12 | 120.4° | 120.1° |
| C14 | C13 | C12 | 120.1° | 120.2° |
| C14 | C13 | H7 | 120.0° | 119.9° |
| C13 | C14 | H12 | 120.4° | 120.1° |
| C9 | C10 | C11 | 119.5° | 119.9° |
| C9 | C10 | H6 | 120.2° | 120.1° |
| C13 | C12 | C11 | 120.3° | 120.3° |
| C12 | C13 | H7 | 119.9° | 119.9° |
| C13 | C12 | H11 | 119.8° | 119.8° |
| C10 | C11 | C12 | 119.9° | 120.1° |
| C11 | C10 | H6 | 120.2° | 120.0° |
| C10 | C11 | H10 | 120.0° | 120.0° |
| C12 | C11 | H10 | 120.1° | 119.9° |
| C11 | C12 | H11 | 119.9° | 119.9° |
| H8 | C1 | H9 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C5 | C4 | C3 | N1 | 176.8° | 179.7° |
| C5 | C4 | C3 | C8 | 1.1° | 0.0° |
| C4 | C5 | C6 | H3 | 179.7° | 180.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.7° | 0.0° |
| C6 | C5 | C4 | H1 | 179.4° | 179.7° |
| C5 | C6 | C7 | H4 | 179.3° | 180.0° |
| C4 | C3 | N1 | C8 | 178.0° | 179.7° |
| C4 | C3 | N1 | C | 39.6° | 180.0° |
| C4 | C3 | N1 | N | 143.7° | 0.4° |
| C4 | C3 | C8 | C7 | 0.7° | 0.0° |
| C3 | C4 | C5 | H2 | 179.4° | 180.0° |
| C4 | C3 | C8 | H5 | 179.2° | 180.0° |
| C6 | C7 | C8 | C3 | 0.2° | 0.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | H2 | 179.7° | 180.0° |
| C6 | C7 | C8 | H5 | 179.8° | 180.0° |
| C3 | N1 | C | O | 4.4° | 0.3° |
| C3 | N1 | C | N | 176.8° | 179.7° |
| C3 | N1 | C | C1 | 175.6° | 179.7° |
| N1 | C3 | C8 | C7 | 177.3° | 179.7° |
| C3 | N1 | N | C2 | 175.6° | 179.7° |
| N1 | C3 | C4 | H1 | 3.2° | 0.0° |
| N1 | C3 | C8 | H5 | 2.8° | 0.3° |
| C8 | C3 | N1 | C | 138.4° | 0.3° |
| C8 | C3 | N1 | N | 38.2° | 179.9° |
| C3 | C8 | C7 | H5 | 180.0° | 180.0° |
| C8 | C3 | C4 | H1 | 178.9° | 179.7° |
| C3 | C8 | C7 | H4 | 179.8° | 180.0° |
| O | C | N1 | C1 | 180.0° | 180.0° |
| O | C | N1 | N | 178.8° | 180.0° |
| O | C | C1 | C2 | 179.5° | 180.0° |
| O | C | C1 | H8 | 60.8° | 61.5° |
| O | C | C1 | H9 | 61.7° | 61.4° |
| C | N1 | N | C2 | 1.5° | 0.0° |
| N1 | C | C1 | C2 | 0.4° | 0.0° |
| N1 | C | C1 | H8 | 119.2° | 118.6° |
| N1 | C | C1 | H9 | 118.3° | 118.6° |
| N | N1 | C | C1 | 1.2° | 0.0° |
| N1 | N | C2 | C1 | 1.1° | 0.0° |
| N1 | N | C2 | C9 | 175.9° | 180.0° |
| C | C1 | C2 | N | 0.4° | 0.0° |
| C | C1 | C2 | H8 | 118.8° | 118.5° |
| C | C1 | C2 | H9 | 118.7° | 118.5° |
| C | C1 | C2 | C9 | 176.6° | 180.0° |
| C | C1 | H8 | H9 | 123.6° | 122.8° |
| C8 | C7 | C6 | H3 | 179.3° | 180.0° |
| N | C2 | C1 | C9 | 177.1° | 180.0° |
| N | C2 | C9 | C14 | 16.2° | 0.1° |
| N | C2 | C9 | C10 | 161.4° | 179.5° |
| N | C2 | C1 | H8 | 118.3° | 118.5° |
| N | C2 | C1 | H9 | 119.2° | 118.5° |
| C1 | C2 | C9 | C14 | 167.1° | 180.0° |
| C1 | C2 | C9 | C10 | 15.4° | 0.5° |
| C2 | C1 | H8 | H9 | 123.6° | 123.0° |
| C2 | C9 | C14 | C10 | 177.5° | 179.5° |
| C2 | C9 | C14 | C13 | 176.9° | 180.0° |
| C2 | C9 | C10 | C11 | 176.8° | 179.4° |
| C2 | C9 | C10 | H6 | 3.2° | 0.2° |
| C9 | C2 | C1 | H8 | 64.6° | 61.5° |
| C9 | C2 | C1 | H9 | 57.9° | 61.4° |
| C2 | C9 | C14 | H12 | 3.1° | 0.0° |
| C9 | C14 | C13 | H12 | 180.0° | 180.0° |
| C9 | C14 | C13 | C12 | 0.1° | 0.8° |
| C14 | C9 | C10 | C11 | 0.7° | 0.1° |
| C14 | C9 | C10 | H6 | 179.3° | 179.7° |
| C9 | C14 | C13 | H7 | 179.9° | 179.8° |
| C13 | C14 | C9 | C10 | 0.6° | 0.5° |
| C14 | C13 | C12 | H7 | 180.0° | 179.5° |
| C14 | C13 | C12 | C11 | 0.4° | 0.5° |
| C14 | C13 | C12 | H11 | 179.6° | 179.5° |
| C9 | C10 | C11 | H6 | 180.0° | 179.6° |
| C9 | C10 | C11 | C12 | 0.3° | 0.4° |
| C9 | C10 | C11 | H10 | 179.7° | 179.8° |
| C10 | C9 | C14 | H12 | 179.4° | 179.5° |
| C13 | C12 | C11 | C10 | 0.3° | 0.1° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | H10 | 179.7° | 179.9° |
| C12 | C13 | C14 | H12 | 179.9° | 179.2° |
| C10 | C11 | C12 | H10 | 180.0° | 179.8° |
| C10 | C11 | C12 | H11 | 179.7° | 179.9° |
| C12 | C11 | C10 | H6 | 179.8° | 180.0° |
| C11 | C12 | C13 | H7 | 179.6° | 180.0° |
| H1 | C4 | C5 | H2 | 0.6° | 0.3° |
| H2 | C5 | C6 | H3 | 0.3° | 0.1° |
| H3 | C6 | C7 | H4 | 0.7° | 0.1° |
| H4 | C7 | C8 | H5 | 0.2° | 0.1° |
| H6 | C10 | C11 | H10 | 0.2° | 0.2° |
| H7 | C13 | C12 | H11 | 0.4° | 0.0° |
| H7 | C13 | C14 | H12 | 0.1° | 0.3° |
| H10 | C11 | C12 | H11 | 0.3° | 0.1° |
