NSJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.37Å | |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | N1 | sing | 1.47Å | 1.47Å | |
| C7 | N1 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| N1 | C10 | sing | 1.46Å | 1.47Å | |
| C8 | S1 | sing | 1.82Å | 1.80Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | S1 | sing | 1.82Å | 1.80Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.6° | 120.1° |
| O1 | C1 | C11 | 120.5° | 120.1° |
| C1 | O1 | H16 | 109.5° | 114.0° |
| C1 | C2 | C3 | 119.5° | 119.9° |
| C2 | C1 | C11 | 119.9° | 119.9° |
| C1 | C2 | H12 | 120.3° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C3 | C2 | H12 | 120.3° | 120.0° |
| C2 | C3 | H13 | 119.8° | 120.0° |
| C1 | C11 | C5 | 120.9° | 120.0° |
| C1 | C11 | H11 | 119.5° | 120.0° |
| C3 | C4 | C5 | 120.9° | 120.1° |
| C3 | C4 | H2 | 119.5° | 119.9° |
| C4 | C3 | H13 | 119.8° | 119.9° |
| C11 | C5 | C4 | 118.4° | 120.1° |
| C11 | C5 | C6 | 120.6° | 120.0° |
| C5 | C11 | H11 | 119.6° | 120.0° |
| C4 | C5 | C6 | 121.0° | 119.9° |
| C5 | C4 | H2 | 119.6° | 120.0° |
| C5 | C6 | N1 | 115.1° | 109.5° |
| C5 | C6 | H3 | 108.0° | 109.5° |
| C5 | C6 | H4 | 108.0° | 109.4° |
| C6 | N1 | C7 | 111.9° | 111.0° |
| C6 | N1 | C10 | 110.6° | 111.0° |
| N1 | C6 | H3 | 108.1° | 109.5° |
| N1 | C6 | H4 | 108.0° | 109.5° |
| N1 | C7 | C8 | 112.2° | 109.8° |
| C7 | N1 | C10 | 111.3° | 112.5° |
| N1 | C7 | H5 | 108.8° | 109.4° |
| N1 | C7 | H6 | 108.8° | 109.4° |
| C7 | C8 | S1 | 113.1° | 108.5° |
| C8 | C7 | H5 | 108.8° | 109.4° |
| C8 | C7 | H6 | 108.8° | 109.5° |
| C7 | C8 | H7 | 108.5° | 109.7° |
| C7 | C8 | H8 | 108.6° | 109.6° |
| N1 | C10 | C9 | 114.6° | 109.8° |
| N1 | C10 | H9 | 108.2° | 109.5° |
| N1 | C10 | H10 | 108.2° | 109.4° |
| C8 | S1 | C9 | 96.9° | 101.9° |
| S1 | C8 | H7 | 108.6° | 109.6° |
| S1 | C8 | H8 | 108.5° | 109.6° |
| C10 | C9 | S1 | 113.0° | 108.5° |
| C9 | C10 | H9 | 108.2° | 109.4° |
| C9 | C10 | H10 | 108.2° | 109.4° |
| C10 | C9 | H14 | 108.6° | 109.7° |
| C10 | C9 | H15 | 108.6° | 109.7° |
| S1 | C9 | H14 | 108.6° | 109.6° |
| S1 | C9 | H15 | 108.6° | 109.6° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H5 | C7 | H6 | 109.5° | 109.4° |
| H7 | C8 | H8 | 109.5° | 109.8° |
| H9 | C10 | H10 | 109.5° | 109.3° |
| H14 | C9 | H15 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C11 | 180.0° | 179.5° |
| O1 | C1 | C2 | C3 | 179.4° | 179.8° |
| O1 | C1 | C11 | C5 | 179.9° | 179.9° |
| O1 | C1 | C11 | H11 | 0.0° | 0.1° |
| O1 | C1 | C2 | H12 | 0.6° | 0.5° |
| C1 | C2 | C3 | H12 | 180.0° | 179.3° |
| C1 | C2 | C3 | C4 | 0.5° | 0.4° |
| C2 | C1 | C11 | C5 | 0.1° | 0.6° |
| C2 | C1 | C11 | H11 | 179.9° | 179.6° |
| C1 | C2 | C3 | H13 | 179.5° | 180.0° |
| C2 | C1 | O1 | H16 | 180.0° | 89.5° |
| C3 | C2 | C1 | C11 | 0.6° | 0.8° |
| C2 | C3 | C4 | H13 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | H2 | 179.7° | 179.7° |
| C1 | C11 | C5 | H11 | 180.0° | 179.8° |
| C1 | C11 | C5 | C4 | 0.9° | 0.1° |
| C1 | C11 | C5 | C6 | 179.2° | 180.0° |
| C11 | C1 | C2 | H12 | 179.4° | 179.9° |
| C11 | C1 | O1 | H16 | 0.0° | 90.0° |
| C3 | C4 | C5 | C11 | 1.0° | 0.2° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 179.3° | 179.7° |
| C4 | C3 | C2 | H12 | 179.5° | 179.7° |
| C11 | C5 | C4 | C6 | 178.3° | 179.9° |
| C11 | C5 | C6 | N1 | 117.6° | 89.9° |
| C11 | C5 | C4 | H2 | 179.0° | 179.9° |
| C11 | C5 | C6 | H3 | 3.3° | 150.0° |
| C11 | C5 | C6 | H4 | 121.6° | 30.1° |
| C4 | C5 | C6 | N1 | 64.1° | 90.0° |
| C4 | C5 | C6 | H3 | 175.0° | 30.0° |
| C4 | C5 | C6 | H4 | 56.7° | 150.0° |
| C4 | C5 | C11 | H11 | 179.1° | 179.9° |
| C5 | C4 | C3 | H13 | 179.7° | 179.5° |
| C5 | C6 | N1 | H3 | 120.8° | 120.1° |
| C5 | C6 | N1 | H4 | 120.8° | 120.0° |
| C5 | C6 | N1 | C7 | 60.0° | 64.0° |
| C5 | C6 | N1 | C10 | 175.2° | 170.1° |
| C6 | C5 | C4 | H2 | 0.7° | 0.0° |
| C5 | C6 | H3 | H4 | 117.4° | 119.9° |
| C6 | C5 | C11 | H11 | 0.8° | 0.2° |
| C6 | N1 | C7 | C10 | 124.3° | 125.0° |
| C6 | N1 | C7 | C8 | 168.1° | 162.2° |
| C6 | N1 | C10 | C9 | 132.8° | 162.3° |
| N1 | C6 | H3 | H4 | 117.4° | 120.0° |
| C6 | N1 | C7 | H5 | 47.7° | 42.2° |
| C6 | N1 | C7 | H6 | 71.5° | 77.6° |
| C6 | N1 | C10 | H9 | 12.1° | 77.6° |
| C6 | N1 | C10 | H10 | 106.4° | 42.2° |
| N1 | C7 | C8 | H5 | 120.4° | 120.1° |
| N1 | C7 | C8 | H6 | 120.4° | 120.1° |
| N1 | C7 | C8 | S1 | 58.9° | 62.0° |
| C7 | N1 | C10 | C9 | 7.7° | 72.7° |
| C7 | N1 | C6 | H3 | 60.8° | 175.9° |
| C7 | N1 | C6 | H4 | 179.2° | 56.0° |
| N1 | C7 | H5 | H6 | 118.7° | 119.8° |
| N1 | C7 | C8 | H7 | 61.7° | 57.7° |
| N1 | C7 | C8 | H8 | 179.4° | 178.2° |
| C7 | N1 | C10 | H9 | 113.0° | 47.4° |
| C7 | N1 | C10 | H10 | 128.5° | 167.2° |
| C8 | C7 | N1 | C10 | 67.6° | 72.7° |
| C7 | C8 | S1 | H7 | 120.5° | 119.7° |
| C7 | C8 | S1 | H8 | 120.6° | 119.7° |
| C7 | C8 | S1 | C9 | 0.6° | 51.3° |
| C8 | C7 | H5 | H6 | 118.8° | 119.9° |
| C7 | C8 | H7 | H8 | 118.3° | 120.5° |
| N1 | C10 | C9 | H9 | 120.8° | 120.2° |
| N1 | C10 | C9 | H10 | 120.8° | 120.1° |
| N1 | C10 | C9 | S1 | 54.3° | 62.0° |
| C10 | N1 | C6 | H3 | 63.9° | 50.0° |
| C10 | N1 | C6 | H4 | 54.4° | 69.9° |
| C10 | N1 | C7 | H5 | 172.0° | 167.2° |
| C10 | N1 | C7 | H6 | 52.8° | 47.5° |
| N1 | C10 | H9 | H10 | 117.7° | 119.8° |
| N1 | C10 | C9 | H14 | 66.2° | 178.2° |
| N1 | C10 | C9 | H15 | 174.8° | 57.7° |
| C8 | S1 | C9 | C10 | 53.8° | 51.3° |
| S1 | C8 | C7 | H5 | 179.3° | 177.9° |
| S1 | C8 | C7 | H6 | 61.5° | 58.1° |
| S1 | C8 | H7 | H8 | 118.3° | 120.5° |
| C8 | S1 | C9 | H14 | 66.7° | 171.1° |
| C8 | S1 | C9 | H15 | 174.3° | 68.5° |
| C10 | C9 | S1 | H14 | 120.5° | 119.8° |
| C10 | C9 | S1 | H15 | 120.5° | 119.8° |
| C9 | C10 | H9 | H10 | 117.7° | 119.8° |
| C10 | C9 | H14 | H15 | 118.4° | 120.5° |
| C9 | S1 | C8 | H7 | 121.2° | 68.4° |
| C9 | S1 | C8 | H8 | 120.0° | 171.0° |
| S1 | C9 | C10 | H9 | 175.0° | 58.2° |
| S1 | C9 | C10 | H10 | 66.5° | 177.9° |
| S1 | C9 | H14 | H15 | 118.4° | 120.4° |
| H2 | C4 | C3 | H13 | 0.3° | 0.2° |
| H5 | C7 | C8 | H7 | 58.7° | 62.4° |
| H5 | C7 | C8 | H8 | 60.2° | 58.2° |
| H6 | C7 | C8 | H7 | 177.9° | 177.8° |
| H6 | C7 | C8 | H8 | 59.0° | 61.6° |
| H9 | C10 | C9 | H14 | 54.5° | 61.6° |
| H9 | C10 | C9 | H15 | 64.4° | 177.9° |
| H10 | C10 | C9 | H14 | 173.0° | 58.2° |
| H10 | C10 | C9 | H15 | 54.1° | 62.4° |
| H12 | C2 | C3 | H13 | 0.5° | 0.7° |
