A1I56
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C11 | sing | 1.47Å | 1.36Å | |
| C08 | C09 | sing | 1.47Å | 1.37Å | |
| C09 | O02 | doub | 1.22Å | 1.19Å | |
| C09 | N02 | sing | 1.35Å | 1.34Å | |
| N02 | C10 | sing | 1.34Å | 1.36Å | |
| C10 | S01 | doub | 1.71Å | 1.59Å | |
| C10 | N03 | sing | 1.34Å | 1.35Å | |
| N03 | C11 | sing | 1.35Å | 1.32Å | |
| C11 | O03 | doub | 1.22Å | 1.19Å | |
| N02 | H09 | sing | 0.97Å | 1.00Å | |
| N03 | H10 | sing | 0.97Å | 1.00Å | |
| C08 | C1 | doub | 1.38Å | 33.22Å | |
| C1 | N1 | sing | 1.35Å | 0.00Å | |
| N1 | C3 | sing | 1.40Å | 0.00Å | |
| C3 | C2 | sing | 1.39Å | 0.00Å | Aromatic |
| C2 | C4 | doub | 1.39Å | 0.00Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 0.00Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 0.00Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 0.00Å | Aromatic |
| C7 | C3 | doub | 1.39Å | 0.00Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 0.00Å | |
| O1 | C9 | sing | 1.43Å | 0.00Å | |
| C1 | H1 | sing | 1.08Å | 0.00Å | |
| N1 | H2 | sing | 0.97Å | 0.00Å | |
| C2 | H3 | sing | 1.08Å | 0.00Å | |
| C5 | H4 | sing | 1.08Å | 0.00Å | |
| C6 | H5 | sing | 1.08Å | 0.00Å | |
| C7 | H6 | sing | 1.08Å | 0.00Å | |
| C9 | H7 | sing | 1.09Å | 0.00Å | |
| C9 | H8 | sing | 1.09Å | 0.00Å | |
| C9 | H9 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C08 | C09 | 120.3° | 117.0° |
| C08 | C11 | N03 | 119.9° | 118.2° |
| C08 | C11 | O03 | 121.6° | 120.8° |
| C11 | C08 | C1 | 18.3° | 121.5° |
| C08 | C09 | O02 | 120.4° | 120.9° |
| C08 | C09 | N02 | 119.7° | 118.3° |
| C09 | C08 | C1 | 136.9° | 121.5° |
| O02 | C09 | N02 | 119.8° | 120.8° |
| C09 | N02 | C10 | 119.1° | 121.5° |
| C09 | N02 | H09 | 120.5° | 119.3° |
| N02 | C10 | S01 | 121.3° | 118.3° |
| N02 | C10 | N03 | 121.0° | 123.5° |
| C10 | N02 | H09 | 120.4° | 119.2° |
| S01 | C10 | N03 | 117.7° | 118.2° |
| C10 | N03 | C11 | 120.0° | 121.5° |
| C10 | N03 | H10 | 120.0° | 119.3° |
| N03 | C11 | O03 | 118.4° | 120.9° |
| C11 | N03 | H10 | 120.0° | 119.2° |
| C08 | C1 | N1 | 90.0° | 120.0° |
| C08 | C1 | H1 | 90.0° | 120.0° |
| C1 | N1 | C3 | 90.0° | 120.0° |
| N1 | C1 | H1 | 90.0° | 120.0° |
| C1 | N1 | H2 | 90.0° | 120.0° |
| N1 | C3 | C2 | 90.0° | 120.0° |
| N1 | C3 | C7 | 90.0° | 120.1° |
| C3 | N1 | H2 | 90.0° | 120.0° |
| C3 | C2 | C4 | 90.0° | 119.9° |
| C2 | C3 | C7 | 90.0° | 119.9° |
| C3 | C2 | H3 | 90.0° | 120.1° |
| C2 | C4 | C5 | 90.0° | 119.9° |
| C2 | C4 | O1 | 90.0° | 120.1° |
| C4 | C2 | H3 | 90.0° | 120.0° |
| C4 | C5 | C6 | 90.0° | 120.1° |
| C5 | C4 | O1 | 90.0° | 120.0° |
| C4 | C5 | H4 | 90.0° | 119.9° |
| C5 | C6 | C7 | 90.0° | 120.1° |
| C6 | C5 | H4 | 90.0° | 119.9° |
| C5 | C6 | H5 | 90.0° | 119.9° |
| C6 | C7 | C3 | 90.0° | 120.0° |
| C7 | C6 | H5 | 90.0° | 120.0° |
| C6 | C7 | H6 | 90.0° | 120.0° |
| C3 | C7 | H6 | 90.0° | 120.0° |
| C4 | O1 | C9 | 90.0° | 117.0° |
| O1 | C9 | H7 | 90.0° | 109.5° |
| O1 | C9 | H8 | 90.0° | 109.4° |
| O1 | C9 | H9 | 90.0° | 109.5° |
| H7 | C9 | H8 | 90.0° | 109.5° |
| H7 | C9 | H9 | 90.0° | 109.5° |
| H8 | C9 | H9 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C08 | C09 | C1 | 9.8° | 179.8° |
| C11 | C08 | C09 | O02 | 178.6° | 179.9° |
| C11 | C08 | C09 | N02 | 0.3° | 0.0° |
| C08 | C11 | N03 | C10 | 0.5° | 0.1° |
| C08 | C11 | N03 | O03 | 178.4° | 179.9° |
| C08 | C11 | N03 | H10 | 179.5° | 180.0° |
| C11 | C08 | C1 | N1 | 90.0° | 173.8° |
| C11 | C08 | C1 | H1 | 90.0° | 6.1° |
| C08 | C09 | O02 | N02 | 178.8° | 180.0° |
| C08 | C09 | N02 | C10 | 0.2° | 0.0° |
| C09 | C08 | C11 | N03 | 0.6° | 0.1° |
| C09 | C08 | C11 | O03 | 179.0° | 179.9° |
| C08 | C09 | N02 | H09 | 179.7° | 179.9° |
| C09 | C08 | C1 | N1 | 90.0° | 6.0° |
| C09 | C08 | C1 | H1 | 90.0° | 174.1° |
| O02 | C09 | N02 | C10 | 179.1° | 180.0° |
| O02 | C09 | N02 | H09 | 0.9° | 0.1° |
| O02 | C09 | C08 | C1 | 171.6° | 0.2° |
| C09 | N02 | C10 | H09 | 180.0° | 179.9° |
| C09 | N02 | C10 | S01 | 179.2° | 180.0° |
| C09 | N02 | C10 | N03 | 0.4° | 0.0° |
| N02 | C09 | C08 | C1 | 9.6° | 179.8° |
| N02 | C10 | S01 | N03 | 179.6° | 180.0° |
| N02 | C10 | N03 | C11 | 0.1° | 0.0° |
| N02 | C10 | N03 | H10 | 180.0° | 180.0° |
| S01 | C10 | N03 | C11 | 179.6° | 180.0° |
| S01 | C10 | N02 | H09 | 0.8° | 0.1° |
| S01 | C10 | N03 | H10 | 0.4° | 0.0° |
| C10 | N03 | C11 | H10 | 180.0° | 180.0° |
| C10 | N03 | C11 | O03 | 178.8° | 179.9° |
| N03 | C10 | N02 | H09 | 179.6° | 179.9° |
| N03 | C11 | C08 | C1 | 157.5° | 179.8° |
| O03 | C11 | N03 | H10 | 1.1° | 0.1° |
| O03 | C11 | C08 | C1 | 20.8° | 0.1° |
| C08 | C1 | N1 | H1 | 90.0° | 179.9° |
| C08 | C1 | N1 | C3 | 90.0° | 174.7° |
| C08 | C1 | N1 | H2 | 90.0° | 5.4° |
| C1 | N1 | C3 | H2 | 90.0° | 179.9° |
| C1 | N1 | C3 | C2 | 90.0° | 180.0° |
| C1 | N1 | C3 | C7 | 90.0° | 0.2° |
| N1 | C3 | C2 | C7 | 90.0° | 179.8° |
| N1 | C3 | C2 | C4 | 90.0° | 180.0° |
| N1 | C3 | C7 | C6 | 90.0° | 179.7° |
| C3 | N1 | C1 | H1 | 90.0° | 5.2° |
| N1 | C3 | C2 | H3 | 90.0° | 0.0° |
| N1 | C3 | C7 | H6 | 90.0° | 0.3° |
| C3 | C2 | C4 | H3 | 90.0° | 180.0° |
| C3 | C2 | C4 | C5 | 90.0° | 0.0° |
| C2 | C3 | C7 | C6 | 90.0° | 0.5° |
| C3 | C2 | C4 | O1 | 90.0° | 180.0° |
| C2 | C3 | N1 | H2 | 90.0° | 0.1° |
| C2 | C3 | C7 | H6 | 90.0° | 179.9° |
| C2 | C4 | C5 | O1 | 90.0° | 180.0° |
| C2 | C4 | C5 | C6 | 90.0° | 0.0° |
| C4 | C2 | C3 | C7 | 90.0° | 0.2° |
| C2 | C4 | O1 | C9 | 90.0° | 180.0° |
| C2 | C4 | C5 | H4 | 90.0° | 180.0° |
| C4 | C5 | C6 | H4 | 90.0° | 180.0° |
| C4 | C5 | C6 | C7 | 90.0° | 0.3° |
| C5 | C4 | O1 | C9 | 90.0° | 0.0° |
| C5 | C4 | C2 | H3 | 90.0° | 180.0° |
| C4 | C5 | C6 | H5 | 90.0° | 179.9° |
| C5 | C6 | C7 | H5 | 90.0° | 179.7° |
| C5 | C6 | C7 | C3 | 90.0° | 0.6° |
| C6 | C5 | C4 | O1 | 90.0° | 180.0° |
| C5 | C6 | C7 | H6 | 90.0° | 180.0° |
| C6 | C7 | C3 | H6 | 90.0° | 179.4° |
| C7 | C6 | C5 | H4 | 90.0° | 179.7° |
| C7 | C3 | N1 | H2 | 90.0° | 179.7° |
| C7 | C3 | C2 | H3 | 90.0° | 179.7° |
| C3 | C7 | C6 | H5 | 90.0° | 179.7° |
| O1 | C4 | C2 | H3 | 90.0° | 0.0° |
| O1 | C4 | C5 | H4 | 90.0° | 0.0° |
| C4 | O1 | C9 | H7 | 90.0° | 60.0° |
| C4 | O1 | C9 | H8 | 90.0° | 60.0° |
| C4 | O1 | C9 | H9 | 90.0° | 180.0° |
| O1 | C9 | H7 | H8 | 90.0° | 120.0° |
| O1 | C9 | H7 | H9 | 90.0° | 120.0° |
| O1 | C9 | H8 | H9 | 90.0° | 119.9° |
| H1 | C1 | N1 | H2 | 90.0° | 174.7° |
| H4 | C5 | C6 | H5 | 90.0° | 0.0° |
| H5 | C6 | C7 | H6 | 90.0° | 0.3° |
| H7 | C9 | H8 | H9 | 90.0° | 120.1° |
