4JS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | N | sing | 1.35Å | 1.35Å | |
| C2 | O | doub | 1.21Å | 1.22Å | |
| N | C3 | sing | 1.40Å | 1.37Å | |
| C3 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | N1 | doub | 1.31Å | 1.34Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C5 | sing | 1.42Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.36Å | 1.40Å | Aromatic |
| N1 | C5 | sing | 1.34Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.36Å | 1.40Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 114.7° | 109.5° |
| C | C1 | H4 | 108.1° | 109.5° |
| C | C1 | H5 | 108.1° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C2 | N | 116.2° | 120.0° |
| C1 | C2 | O | 119.9° | 120.0° |
| C2 | C1 | H4 | 108.2° | 109.4° |
| C2 | C1 | H5 | 108.2° | 109.5° |
| N | C2 | O | 123.9° | 120.0° |
| C2 | N | C3 | 125.6° | 120.0° |
| C2 | N | H12 | 117.2° | 120.0° |
| N | C3 | C11 | 118.3° | 120.2° |
| N | C3 | C4 | 124.1° | 120.2° |
| C3 | N | H12 | 117.2° | 120.0° |
| C11 | C3 | C4 | 117.6° | 119.6° |
| C3 | C11 | C10 | 119.7° | 118.1° |
| C3 | C11 | H1 | 120.2° | 121.0° |
| C3 | C4 | N1 | 121.6° | 121.7° |
| C3 | C4 | H2 | 119.2° | 119.2° |
| C11 | C10 | C9 | 120.5° | 121.3° |
| C11 | C10 | C5 | 119.9° | 119.0° |
| C10 | C11 | H1 | 120.1° | 121.0° |
| C4 | N1 | C5 | 121.7° | 121.6° |
| N1 | C4 | H2 | 119.2° | 119.2° |
| C9 | C10 | C5 | 119.6° | 119.6° |
| C10 | C9 | C8 | 120.1° | 119.7° |
| C10 | C9 | H6 | 119.9° | 120.2° |
| C10 | C5 | N1 | 119.6° | 120.1° |
| C10 | C5 | C6 | 120.8° | 119.0° |
| C9 | C8 | C7 | 119.9° | 120.8° |
| C8 | C9 | H6 | 120.0° | 120.2° |
| C9 | C8 | H7 | 120.0° | 119.6° |
| N1 | C5 | C6 | 119.7° | 120.9° |
| C5 | C6 | C7 | 119.4° | 119.7° |
| C5 | C6 | H3 | 120.3° | 120.1° |
| C8 | C7 | C6 | 120.2° | 121.1° |
| C7 | C8 | H7 | 120.1° | 119.6° |
| C8 | C7 | H8 | 119.9° | 119.5° |
| C7 | C6 | H3 | 120.3° | 120.1° |
| C6 | C7 | H8 | 119.9° | 119.4° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H9 | C | H10 | 109.5° | 109.4° |
| H9 | C | H11 | 109.4° | 109.5° |
| H10 | C | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H4 | 120.7° | 120.0° |
| C | C1 | C2 | H5 | 120.8° | 120.0° |
| C | C1 | C2 | N | 174.6° | 180.0° |
| C | C1 | C2 | O | 5.8° | 0.0° |
| C | C1 | H4 | H5 | 117.6° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | N | O | 179.6° | 179.9° |
| C1 | C2 | N | C3 | 177.4° | 174.8° |
| C2 | C1 | H4 | H5 | 117.7° | 120.0° |
| C2 | C1 | C | H9 | 180.0° | 180.0° |
| C2 | C1 | C | H10 | 60.0° | 60.0° |
| C2 | C1 | C | H11 | 60.0° | 60.0° |
| C1 | C2 | N | H12 | 2.5° | 5.3° |
| C2 | N | C3 | H12 | 180.0° | 179.9° |
| C2 | N | C3 | C11 | 178.5° | 33.1° |
| C2 | N | C3 | C4 | 1.5° | 147.0° |
| N | C2 | C1 | H4 | 53.9° | 60.0° |
| N | C2 | C1 | H5 | 64.6° | 59.9° |
| O | C2 | N | C3 | 2.1° | 5.2° |
| O | C2 | C1 | H4 | 126.6° | 120.0° |
| O | C2 | C1 | H5 | 115.0° | 120.0° |
| O | C2 | N | H12 | 177.9° | 174.7° |
| N | C3 | C11 | C4 | 180.0° | 179.9° |
| N | C3 | C11 | C10 | 179.7° | 179.9° |
| N | C3 | C4 | N1 | 179.4° | 179.9° |
| N | C3 | C11 | H1 | 0.3° | 0.1° |
| N | C3 | C4 | H2 | 0.6° | 0.1° |
| C3 | C11 | C10 | H1 | 180.0° | 180.0° |
| C11 | C3 | C4 | N1 | 0.6° | 0.0° |
| C3 | C11 | C10 | C9 | 179.9° | 180.0° |
| C3 | C11 | C10 | C5 | 0.1° | 0.0° |
| C11 | C3 | C4 | H2 | 179.4° | 180.0° |
| C11 | C3 | N | H12 | 1.4° | 147.0° |
| C4 | C3 | C11 | C10 | 0.3° | 0.0° |
| C3 | C4 | N1 | H2 | 180.0° | 180.0° |
| C3 | C4 | N1 | C5 | 0.3° | 0.0° |
| C4 | C3 | C11 | H1 | 179.7° | 180.0° |
| C4 | C3 | N | H12 | 178.6° | 32.9° |
| C11 | C10 | C9 | C5 | 179.9° | 180.0° |
| C11 | C10 | C9 | C8 | 179.7° | 180.0° |
| C11 | C10 | C5 | N1 | 0.4° | 0.0° |
| C11 | C10 | C5 | C6 | 179.7° | 180.0° |
| C11 | C10 | C9 | H6 | 0.3° | 0.0° |
| C4 | N1 | C5 | C10 | 0.2° | 0.0° |
| C4 | N1 | C5 | C6 | 179.5° | 180.0° |
| C10 | C9 | C8 | H6 | 180.0° | 180.0° |
| C9 | C10 | C5 | N1 | 179.7° | 180.0° |
| C9 | C10 | C5 | C6 | 0.4° | 0.0° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C9 | C10 | C11 | H1 | 0.1° | 0.0° |
| C10 | C9 | C8 | H7 | 179.8° | 180.0° |
| C5 | C10 | C9 | C8 | 0.3° | 0.0° |
| C10 | C5 | N1 | C6 | 179.3° | 180.0° |
| C10 | C5 | C6 | C7 | 0.2° | 0.1° |
| C5 | C10 | C11 | H1 | 179.8° | 180.0° |
| C10 | C5 | C6 | H3 | 179.7° | 180.0° |
| C5 | C10 | C9 | H6 | 179.6° | 180.0° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.0° | 0.1° |
| C9 | C8 | C7 | H8 | 179.9° | 180.0° |
| N1 | C5 | C6 | C7 | 179.5° | 179.9° |
| C5 | N1 | C4 | H2 | 179.7° | 180.0° |
| N1 | C5 | C6 | H3 | 0.5° | 0.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | H8 | 179.9° | 180.0° |
| C8 | C7 | C6 | H8 | 180.0° | 179.9° |
| C8 | C7 | C6 | H3 | 179.9° | 180.0° |
| C7 | C8 | C9 | H6 | 179.8° | 180.0° |
| C6 | C7 | C8 | H7 | 179.9° | 180.0° |
| H3 | C6 | C7 | H8 | 0.1° | 0.1° |
| H4 | C1 | C | H9 | 59.3° | 60.0° |
| H4 | C1 | C | H10 | 60.8° | 180.0° |
| H4 | C1 | C | H11 | 179.2° | 60.0° |
| H5 | C1 | C | H9 | 59.2° | 60.0° |
| H5 | C1 | C | H10 | 179.2° | 60.0° |
| H5 | C1 | C | H11 | 60.8° | 180.0° |
| H6 | C9 | C8 | H7 | 0.2° | 0.1° |
| H7 | C8 | C7 | H8 | 0.1° | 0.1° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
