SJR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| N | C5 | sing | 1.35Å | 1.35Å | |
| N | C6 | sing | 1.39Å | 1.40Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| O1 | C5 | doub | 1.22Å | 1.23Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.49Å | |
| C4 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| C | HB | sing | 1.09Å | 1.10Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.5° | 117.0° |
| O | C | H | 109.5° | 109.4° |
| O | C | HA | 109.5° | 109.5° |
| O | C | HB | 109.5° | 109.5° |
| C5 | N | C6 | 127.3° | 120.0° |
| N | C5 | O1 | 123.7° | 120.0° |
| N | C5 | C4 | 115.4° | 120.0° |
| C5 | N | HN | 116.3° | 120.0° |
| N | C6 | N1 | 114.7° | 119.7° |
| N | C6 | C7 | 122.4° | 119.7° |
| C6 | N | HN | 116.4° | 120.0° |
| O | C1 | C2 | 114.4° | 119.9° |
| O | C1 | C12 | 125.2° | 119.9° |
| C2 | C1 | C12 | 120.4° | 120.2° |
| C1 | C2 | C3 | 119.6° | 120.1° |
| C1 | C2 | H2 | 120.2° | 119.9° |
| C1 | C12 | C11 | 119.8° | 120.1° |
| C1 | C12 | H12 | 120.1° | 120.0° |
| C6 | N1 | C10 | 117.4° | 121.6° |
| N1 | C6 | C7 | 122.9° | 120.6° |
| N1 | C10 | C9 | 123.8° | 120.8° |
| N1 | C10 | H10 | 118.1° | 119.6° |
| O1 | C5 | C4 | 120.9° | 120.0° |
| C2 | C3 | C4 | 120.6° | 119.9° |
| C3 | C2 | H2 | 120.2° | 120.0° |
| C2 | C3 | H3 | 119.7° | 120.1° |
| C3 | C4 | C5 | 118.3° | 120.1° |
| C3 | C4 | C11 | 119.2° | 119.8° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| C5 | C4 | C11 | 122.4° | 120.1° |
| C4 | C11 | C12 | 120.3° | 119.9° |
| C4 | C11 | H11 | 119.9° | 120.1° |
| C6 | C7 | C8 | 117.8° | 119.1° |
| C6 | C7 | H7 | 121.1° | 120.4° |
| C7 | C8 | C9 | 119.9° | 118.5° |
| C8 | C7 | H7 | 121.1° | 120.5° |
| C7 | C8 | H8 | 120.1° | 120.7° |
| C8 | C9 | C10 | 118.2° | 119.3° |
| C9 | C8 | H8 | 120.0° | 120.7° |
| C8 | C9 | H9 | 120.9° | 120.4° |
| C10 | C9 | H9 | 120.9° | 120.3° |
| C9 | C10 | H10 | 118.1° | 119.6° |
| C12 | C11 | H11 | 119.8° | 120.1° |
| C11 | C12 | H12 | 120.1° | 119.9° |
| H | C | HA | 109.4° | 109.5° |
| H | C | HB | 109.5° | 109.5° |
| HA | C | HB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 178.3° | 179.9° |
| C | O | C1 | C12 | 0.1° | 0.3° |
| O | C | H | HA | 120.0° | 119.9° |
| O | C | H | HB | 120.0° | 120.0° |
| O | C | HA | HB | 120.0° | 120.0° |
| C5 | N | C6 | HN | 180.0° | 179.9° |
| C5 | N | C6 | N1 | 154.0° | 5.1° |
| N | C5 | O1 | C4 | 179.7° | 180.0° |
| N | C5 | C4 | C3 | 141.0° | 180.0° |
| N | C5 | C4 | C11 | 39.8° | 0.0° |
| C5 | N | C6 | C7 | 25.2° | 174.9° |
| N | C6 | N1 | C7 | 179.2° | 180.0° |
| N | C6 | N1 | C10 | 178.8° | 179.9° |
| C6 | N | C5 | O1 | 2.4° | 5.1° |
| C6 | N | C5 | C4 | 177.9° | 175.0° |
| N | C6 | C7 | C8 | 178.8° | 180.0° |
| N | C6 | C7 | H7 | 1.2° | 0.1° |
| O | C1 | C2 | C12 | 178.4° | 179.8° |
| O | C1 | C2 | C3 | 175.8° | 180.0° |
| O | C1 | C12 | C11 | 177.1° | 179.7° |
| C1 | O | C | H | 180.0° | 60.0° |
| C1 | O | C | HA | 60.0° | 179.9° |
| C1 | O | C | HB | 60.0° | 60.0° |
| O | C1 | C2 | H2 | 4.2° | 0.1° |
| O | C1 | C12 | H12 | 2.9° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 2.4° | 0.0° |
| C2 | C1 | C12 | C11 | 1.1° | 0.5° |
| C1 | C2 | C3 | H3 | 177.6° | 179.9° |
| C2 | C1 | C12 | H12 | 178.9° | 179.8° |
| C12 | C1 | C2 | C3 | 2.7° | 0.2° |
| C1 | C12 | C11 | C4 | 0.6° | 0.5° |
| C1 | C12 | C11 | H12 | 180.0° | 179.8° |
| C12 | C1 | C2 | H2 | 177.4° | 179.7° |
| C1 | C12 | C11 | H11 | 179.4° | 179.7° |
| N1 | C6 | C7 | C8 | 0.3° | 0.0° |
| C6 | N1 | C10 | C9 | 0.3° | 0.1° |
| N1 | C6 | N | HN | 26.0° | 174.9° |
| N1 | C6 | C7 | H7 | 179.7° | 179.9° |
| C6 | N1 | C10 | H10 | 179.7° | 180.0° |
| C10 | N1 | C6 | C7 | 0.4° | 0.0° |
| N1 | C10 | C9 | C8 | 0.1° | 0.0° |
| N1 | C10 | C9 | H10 | 180.0° | 179.9° |
| N1 | C10 | C9 | H9 | 179.9° | 179.9° |
| O1 | C5 | C4 | C3 | 38.7° | 0.1° |
| O1 | C5 | C4 | C11 | 140.5° | 179.9° |
| O1 | C5 | N | HN | 177.6° | 174.8° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 178.5° | 180.0° |
| C2 | C3 | C4 | C11 | 0.7° | 0.0° |
| C3 | C4 | C5 | C11 | 179.2° | 180.0° |
| C3 | C4 | C11 | C12 | 0.8° | 0.2° |
| C4 | C3 | C2 | H2 | 177.6° | 180.0° |
| C3 | C4 | C11 | H11 | 179.2° | 180.0° |
| C5 | C4 | C11 | C12 | 180.0° | 179.8° |
| C4 | C5 | N | HN | 2.1° | 5.1° |
| C5 | C4 | C3 | H3 | 1.5° | 0.1° |
| C5 | C4 | C11 | H11 | 0.0° | 0.1° |
| C4 | C11 | C12 | H11 | 180.0° | 179.8° |
| C11 | C4 | C3 | H3 | 179.3° | 179.9° |
| C4 | C11 | C12 | H12 | 179.4° | 179.8° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C7 | C6 | N | HN | 154.8° | 5.2° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.0° | 0.1° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 179.9° | 179.9° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| H | C | HA | HB | 120.0° | 120.1° |
| H2 | C2 | C3 | H3 | 2.4° | 0.1° |
| H7 | C7 | C8 | H8 | 0.1° | 0.1° |
| H8 | C8 | C9 | H9 | 0.0° | 0.1° |
| H9 | C9 | C10 | H10 | 0.1° | 0.0° |
| H11 | C11 | C12 | H12 | 0.6° | 0.1° |
