IWG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | S3 | sing | 1.70Å | 1.72Å | Aromatic |
| N1 | N4 | doub | 1.28Å | 1.31Å | Aromatic |
| C2 | S3 | sing | 1.72Å | 1.77Å | Aromatic |
| C2 | O8 | sing | 1.36Å | 1.32Å | |
| C2 | C5 | doub | 1.36Å | 1.37Å | Aromatic |
| N4 | C5 | sing | 1.31Å | 1.31Å | Aromatic |
| C6 | O8 | sing | 1.36Å | 1.38Å | |
| C6 | C7 | doub | 1.41Å | 1.45Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C9 | sing | 1.42Å | 1.41Å | Aromatic |
| C7 | C14 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | C15 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.36Å | 1.39Å | Aromatic |
| C10 | CL13 | sing | 1.74Å | 1.74Å | |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C16 | doub | 1.36Å | 1.38Å | Aromatic |
| C15 | C17 | doub | 1.36Å | 1.35Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S3 | N1 | N4 | 110.7° | 106.6° |
| N1 | S3 | C2 | 88.9° | 94.7° |
| N1 | N4 | C5 | 118.5° | 118.8° |
| S3 | C2 | O8 | 125.2° | 127.8° |
| S3 | C2 | C5 | 110.3° | 104.4° |
| O8 | C2 | C5 | 124.5° | 127.8° |
| C2 | O8 | C6 | 115.4° | 118.0° |
| C2 | C5 | N4 | 111.6° | 115.5° |
| C2 | C5 | H1 | 124.2° | 122.2° |
| N4 | C5 | H1 | 124.2° | 122.3° |
| O8 | C6 | C7 | 119.9° | 120.3° |
| O8 | C6 | C11 | 120.3° | 120.2° |
| C7 | C6 | C11 | 119.8° | 119.5° |
| C6 | C7 | C9 | 119.1° | 119.4° |
| C6 | C7 | C14 | 125.2° | 121.2° |
| C6 | C11 | C12 | 120.5° | 120.7° |
| C6 | C11 | H4 | 119.7° | 119.6° |
| C9 | C7 | C14 | 115.7° | 119.4° |
| C7 | C9 | C15 | 122.7° | 119.3° |
| C7 | C9 | C10 | 118.6° | 119.5° |
| C7 | C14 | C16 | 119.5° | 119.7° |
| C7 | C14 | H6 | 120.3° | 120.1° |
| C15 | C9 | C10 | 118.7° | 121.2° |
| C9 | C15 | C17 | 120.0° | 119.7° |
| C9 | C15 | H2 | 120.0° | 120.1° |
| C9 | C10 | C12 | 123.3° | 119.9° |
| C9 | C10 | CL13 | 110.6° | 120.1° |
| C12 | C10 | CL13 | 126.1° | 120.1° |
| C10 | C12 | C11 | 118.7° | 121.1° |
| C10 | C12 | H5 | 120.7° | 119.5° |
| C12 | C11 | H4 | 119.7° | 119.7° |
| C11 | C12 | H5 | 120.7° | 119.4° |
| C14 | C16 | C17 | 124.1° | 121.0° |
| C16 | C14 | H6 | 120.2° | 120.2° |
| C14 | C16 | H7 | 117.9° | 119.5° |
| C15 | C17 | C16 | 118.0° | 121.0° |
| C17 | C15 | H2 | 120.0° | 120.2° |
| C15 | C17 | H3 | 121.0° | 119.5° |
| C16 | C17 | H3 | 121.0° | 119.5° |
| C17 | C16 | H7 | 118.0° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | S3 | C2 | O8 | 180.0° | 180.0° |
| N1 | S3 | C2 | C5 | 0.8° | 0.1° |
| S3 | N1 | N4 | C5 | 0.6° | 0.0° |
| N4 | N1 | S3 | C2 | 0.2° | 0.1° |
| N1 | N4 | C5 | C2 | 1.2° | 0.0° |
| N1 | N4 | C5 | H1 | 178.8° | 179.9° |
| S3 | C2 | O8 | C5 | 179.1° | 179.9° |
| S3 | C2 | C5 | N4 | 1.2° | 0.1° |
| S3 | C2 | O8 | C6 | 9.8° | 5.7° |
| S3 | C2 | C5 | H1 | 178.8° | 180.0° |
| O8 | C2 | C5 | N4 | 179.5° | 180.0° |
| C2 | O8 | C6 | C7 | 95.1° | 83.2° |
| C2 | O8 | C6 | C11 | 85.6° | 96.5° |
| O8 | C2 | C5 | H1 | 0.5° | 0.1° |
| C2 | C5 | N4 | H1 | 180.0° | 179.9° |
| C5 | C2 | O8 | C6 | 169.3° | 174.2° |
| O8 | C6 | C7 | C11 | 179.2° | 179.7° |
| O8 | C6 | C7 | C9 | 178.4° | 180.0° |
| O8 | C6 | C7 | C14 | 0.7° | 0.0° |
| O8 | C6 | C11 | C12 | 177.1° | 180.0° |
| O8 | C6 | C11 | H4 | 3.0° | 0.0° |
| C6 | C7 | C9 | C14 | 179.2° | 180.0° |
| C6 | C7 | C9 | C15 | 179.5° | 180.0° |
| C6 | C7 | C9 | C10 | 0.9° | 0.0° |
| C7 | C6 | C11 | C12 | 2.1° | 0.3° |
| C6 | C7 | C14 | C16 | 178.9° | 180.0° |
| C7 | C6 | C11 | H4 | 177.8° | 179.7° |
| C6 | C7 | C14 | H6 | 1.1° | 0.0° |
| C11 | C6 | C7 | C9 | 0.8° | 0.3° |
| C11 | C6 | C7 | C14 | 180.0° | 179.7° |
| C6 | C11 | C12 | C10 | 1.6° | 0.0° |
| C6 | C11 | C12 | H4 | 180.0° | 180.0° |
| C6 | C11 | C12 | H5 | 178.4° | 179.8° |
| C7 | C9 | C15 | C10 | 178.5° | 180.0° |
| C7 | C9 | C10 | C12 | 1.5° | 0.3° |
| C7 | C9 | C10 | CL13 | 179.2° | 180.0° |
| C9 | C7 | C14 | C16 | 0.2° | 0.0° |
| C7 | C9 | C15 | C17 | 0.6° | 0.1° |
| C7 | C9 | C15 | H2 | 179.4° | 180.0° |
| C9 | C7 | C14 | H6 | 179.8° | 180.0° |
| C14 | C7 | C9 | C15 | 0.3° | 0.1° |
| C14 | C7 | C9 | C10 | 178.3° | 180.0° |
| C7 | C14 | C16 | H6 | 180.0° | 180.0° |
| C7 | C14 | C16 | C17 | 0.4° | 0.0° |
| C7 | C14 | C16 | H7 | 179.6° | 180.0° |
| C15 | C9 | C10 | C12 | 179.9° | 179.8° |
| C15 | C9 | C10 | CL13 | 0.6° | 0.0° |
| C9 | C15 | C17 | H2 | 180.0° | 180.0° |
| C9 | C15 | C17 | C16 | 0.3° | 0.1° |
| C9 | C15 | C17 | H3 | 179.7° | 179.9° |
| C9 | C10 | C12 | CL13 | 179.2° | 179.7° |
| C9 | C10 | C12 | C11 | 0.2° | 0.2° |
| C10 | C9 | C15 | C17 | 178.0° | 180.0° |
| C10 | C9 | C15 | H2 | 2.0° | 0.0° |
| C9 | C10 | C12 | H5 | 179.8° | 180.0° |
| C10 | C12 | C11 | H5 | 180.0° | 179.8° |
| C10 | C12 | C11 | H4 | 178.3° | 180.0° |
| CL13 | C10 | C12 | C11 | 179.4° | 180.0° |
| CL13 | C10 | C12 | H5 | 0.6° | 0.2° |
| C14 | C16 | C17 | C15 | 0.2° | 0.0° |
| C14 | C16 | C17 | H7 | 180.0° | 180.0° |
| C14 | C16 | C17 | H3 | 179.8° | 179.9° |
| C15 | C17 | C16 | H3 | 180.0° | 180.0° |
| C15 | C17 | C16 | H7 | 179.9° | 180.0° |
| C16 | C17 | C15 | H2 | 179.7° | 180.0° |
| C17 | C16 | C14 | H6 | 179.6° | 180.0° |
| H2 | C15 | C17 | H3 | 0.3° | 0.0° |
| H3 | C17 | C16 | H7 | 0.1° | 0.0° |
| H4 | C11 | C12 | H5 | 1.6° | 0.2° |
| H6 | C14 | C16 | H7 | 0.4° | 0.0° |
