22L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N16 | doub | 1.30Å | 1.30Å | |
| C15 | N14 | sing | 1.36Å | 1.38Å | |
| N16 | C10 | sing | 1.35Å | 1.35Å | |
| N14 | C12 | sing | 1.35Å | 1.39Å | |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | S9 | sing | 1.76Å | 1.71Å | Aromatic |
| C12 | O13 | doub | 1.22Å | 1.23Å | |
| C12 | C11 | sing | 1.43Å | 1.45Å | |
| C11 | C7 | sing | 1.46Å | 1.44Å | Aromatic |
| S9 | C8 | sing | 1.75Å | 1.72Å | Aromatic |
| C7 | C8 | doub | 1.33Å | 1.38Å | Aromatic |
| C7 | C4 | sing | 1.48Å | 1.46Å | |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| N14 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N16 | C15 | N14 | 123.6° | 121.8° |
| C15 | N16 | C10 | 113.1° | 121.8° |
| N16 | C15 | H5 | 118.2° | 119.1° |
| C15 | N14 | C12 | 124.9° | 120.4° |
| N14 | C15 | H5 | 118.2° | 119.2° |
| C15 | N14 | H8 | 117.5° | 119.8° |
| N16 | C10 | C11 | 129.5° | 119.5° |
| N16 | C10 | S9 | 119.0° | 130.6° |
| N14 | C12 | O13 | 122.0° | 120.6° |
| N14 | C12 | C11 | 112.8° | 118.8° |
| C12 | N14 | H8 | 117.5° | 119.9° |
| C11 | C10 | S9 | 111.5° | 109.8° |
| C10 | C11 | C12 | 116.1° | 117.8° |
| C10 | C11 | C7 | 113.5° | 112.2° |
| C10 | S9 | C8 | 91.7° | 92.4° |
| O13 | C12 | C11 | 125.2° | 120.6° |
| C12 | C11 | C7 | 130.4° | 129.9° |
| C11 | C7 | C8 | 109.9° | 114.4° |
| C11 | C7 | C4 | 131.4° | 122.8° |
| S9 | C8 | C7 | 113.3° | 111.2° |
| S9 | C8 | H4 | 123.3° | 124.4° |
| C8 | C7 | C4 | 118.6° | 122.8° |
| C7 | C8 | H4 | 123.3° | 124.4° |
| C7 | C4 | C5 | 123.1° | 120.1° |
| C7 | C4 | C3 | 120.0° | 120.1° |
| C4 | C5 | C6 | 121.9° | 119.9° |
| C5 | C4 | C3 | 116.8° | 119.7° |
| C4 | C5 | H6 | 119.0° | 120.1° |
| C5 | C6 | C1 | 121.1° | 120.1° |
| C6 | C5 | H6 | 119.0° | 120.1° |
| C5 | C6 | H7 | 119.5° | 119.9° |
| C4 | C3 | C2 | 121.8° | 119.9° |
| C4 | C3 | H3 | 119.1° | 120.1° |
| C6 | C1 | C2 | 117.6° | 120.3° |
| C6 | C1 | H1 | 121.2° | 119.8° |
| C1 | C6 | H7 | 119.4° | 120.0° |
| C3 | C2 | C1 | 120.8° | 120.2° |
| C3 | C2 | H2 | 119.6° | 119.9° |
| C2 | C3 | H3 | 119.1° | 120.1° |
| C2 | C1 | H1 | 121.2° | 119.9° |
| C1 | C2 | H2 | 119.6° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C15 | N14 | H5 | 180.0° | 179.4° |
| N16 | C15 | N14 | C12 | 0.5° | 0.3° |
| C15 | N16 | C10 | C11 | 0.2° | 0.5° |
| C15 | N16 | C10 | S9 | 179.7° | 179.7° |
| N16 | C15 | N14 | H8 | 179.6° | 179.8° |
| N14 | C15 | N16 | C10 | 0.2° | 0.6° |
| C15 | N14 | C12 | H8 | 180.0° | 179.9° |
| C15 | N14 | C12 | O13 | 179.2° | 180.0° |
| C15 | N14 | C12 | C11 | 0.6° | 0.0° |
| N16 | C10 | C11 | S9 | 179.9° | 179.8° |
| N16 | C10 | C11 | C12 | 0.4° | 0.2° |
| N16 | C10 | C11 | C7 | 179.7° | 179.9° |
| N16 | C10 | S9 | C8 | 179.6° | 179.9° |
| C10 | N16 | C15 | H5 | 179.8° | 180.0° |
| N14 | C12 | C11 | C10 | 0.6° | 0.0° |
| N14 | C12 | O13 | C11 | 179.8° | 180.0° |
| N14 | C12 | C11 | C7 | 179.6° | 179.6° |
| C12 | N14 | C15 | H5 | 179.5° | 179.7° |
| C10 | C11 | C12 | O13 | 179.2° | 180.0° |
| C10 | C11 | C12 | C7 | 179.0° | 179.6° |
| C11 | C10 | S9 | C8 | 0.3° | 0.3° |
| C10 | C11 | C7 | C8 | 0.0° | 0.0° |
| C10 | C11 | C7 | C4 | 177.1° | 179.7° |
| S9 | C10 | C11 | C12 | 179.5° | 180.0° |
| S9 | C10 | C11 | C7 | 0.2° | 0.3° |
| C10 | S9 | C8 | C7 | 0.4° | 0.3° |
| C10 | S9 | C8 | H4 | 179.6° | 179.7° |
| O13 | C12 | C11 | C7 | 0.2° | 0.4° |
| O13 | C12 | N14 | H8 | 0.8° | 0.0° |
| C12 | C11 | C7 | C8 | 179.0° | 179.7° |
| C12 | C11 | C7 | C4 | 2.0° | 0.1° |
| C11 | C12 | N14 | H8 | 179.4° | 180.0° |
| C11 | C7 | C8 | S9 | 0.3° | 0.3° |
| C11 | C7 | C8 | C4 | 177.5° | 179.7° |
| C11 | C7 | C4 | C5 | 38.2° | 50.3° |
| C11 | C7 | C4 | C3 | 139.1° | 129.7° |
| C11 | C7 | C8 | H4 | 179.7° | 179.8° |
| S9 | C8 | C7 | H4 | 180.0° | 180.0° |
| S9 | C8 | C7 | C4 | 177.8° | 180.0° |
| C8 | C7 | C4 | C5 | 145.0° | 130.0° |
| C8 | C7 | C4 | C3 | 37.8° | 49.9° |
| C7 | C4 | C5 | C3 | 177.3° | 180.0° |
| C7 | C4 | C5 | C6 | 177.4° | 179.8° |
| C7 | C4 | C3 | C2 | 177.1° | 180.0° |
| C7 | C4 | C3 | H3 | 2.9° | 0.1° |
| C4 | C7 | C8 | H4 | 2.2° | 0.0° |
| C7 | C4 | C5 | H6 | 2.5° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 0.9° | 0.5° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C5 | C4 | C3 | H3 | 179.7° | 179.9° |
| C4 | C5 | C6 | H7 | 179.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.2° |
| C5 | C6 | C1 | H7 | 180.0° | 179.5° |
| C5 | C6 | C1 | C2 | 1.2° | 0.5° |
| C5 | C6 | C1 | H1 | 178.8° | 179.8° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | H6 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.8° | 0.2° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | H2 | 179.2° | 179.7° |
| C1 | C6 | C5 | H6 | 179.0° | 179.7° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 179.2° | 179.9° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C6 | H7 | 178.8° | 180.0° |
| H1 | C1 | C2 | H2 | 0.8° | 0.0° |
| H1 | C1 | C6 | H7 | 1.2° | 0.3° |
| H2 | C2 | C3 | H3 | 0.0° | 0.1° |
| H5 | C15 | N14 | H8 | 0.4° | 0.4° |
| H6 | C5 | C6 | H7 | 1.0° | 0.2° |
