4BY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | sing | 1.38Å | 1.34Å | Aromatic |
| C6 | C1 | sing | 1.47Å | 1.52Å | |
| C1 | C3 | doub | 1.36Å | 1.34Å | Aromatic |
| N2 | C5 | sing | 1.37Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.42Å | 1.34Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| O8 | C6 | doub | 1.22Å | 1.26Å | |
| C6 | O10 | sing | 1.35Å | 1.26Å | |
| C11 | C7 | doub | 1.36Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å | |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C6 | 122.8° | 125.4° |
| N2 | C1 | C3 | 111.3° | 109.1° |
| C1 | N2 | C5 | 106.9° | 108.8° |
| C1 | N2 | HN2 | 126.6° | 125.5° |
| C6 | C1 | C3 | 125.8° | 125.5° |
| C1 | C6 | O8 | 116.3° | 120.0° |
| C1 | C6 | O10 | 119.0° | 120.0° |
| C1 | C3 | C4 | 106.6° | 107.7° |
| C1 | C3 | H3 | 126.7° | 126.1° |
| N2 | C5 | C4 | 107.3° | 107.4° |
| N2 | C5 | C9 | 132.4° | 133.2° |
| C5 | N2 | HN2 | 126.5° | 125.7° |
| C4 | C3 | H3 | 126.7° | 126.1° |
| C3 | C4 | C5 | 107.8° | 107.0° |
| C3 | C4 | C7 | 132.8° | 133.4° |
| C5 | C4 | C7 | 119.4° | 119.7° |
| C4 | C5 | C9 | 120.2° | 119.4° |
| C4 | C7 | C11 | 120.2° | 119.8° |
| C4 | C7 | H7 | 119.9° | 120.1° |
| C5 | C9 | C12 | 120.5° | 119.8° |
| C5 | C9 | H9 | 119.7° | 120.1° |
| O8 | C6 | O10 | 124.7° | 120.0° |
| C6 | O10 | HO10 | 109.5° | 117.0° |
| C11 | C7 | H7 | 119.9° | 120.1° |
| C7 | C11 | C12 | 120.1° | 120.7° |
| C7 | C11 | C13 | 120.1° | 119.7° |
| C12 | C9 | H9 | 119.7° | 120.1° |
| C9 | C12 | C11 | 119.5° | 120.6° |
| C9 | C12 | H12 | 120.2° | 119.7° |
| C12 | C11 | C13 | 119.8° | 119.7° |
| C11 | C12 | H12 | 120.3° | 119.7° |
| C11 | C13 | H13 | 109.5° | 109.5° |
| C11 | C13 | H13A | 109.5° | 109.5° |
| C11 | C13 | H13B | 109.5° | 109.4° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.4° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C6 | C3 | 179.2° | 179.8° |
| C1 | N2 | C5 | HN2 | 180.0° | 180.0° |
| N2 | C1 | C3 | C4 | 0.0° | 0.1° |
| N2 | C1 | C3 | H3 | 180.0° | 179.9° |
| C1 | N2 | C5 | C4 | 0.5° | 0.0° |
| C1 | N2 | C5 | C9 | 178.6° | 180.0° |
| N2 | C1 | C6 | O8 | 7.5° | 179.8° |
| N2 | C1 | C6 | O10 | 172.6° | 0.3° |
| C6 | C1 | N2 | C5 | 179.6° | 179.7° |
| C6 | C1 | C3 | C4 | 179.3° | 179.7° |
| C6 | C1 | C3 | H3 | 0.7° | 0.1° |
| C1 | C6 | O8 | O10 | 179.9° | 179.9° |
| C1 | C6 | O10 | HO10 | 179.9° | 180.0° |
| C6 | C1 | N2 | HN2 | 0.4° | 0.3° |
| C3 | C1 | N2 | C5 | 0.3° | 0.1° |
| C1 | C3 | C4 | H3 | 180.0° | 179.9° |
| C1 | C3 | C4 | C5 | 0.3° | 0.1° |
| C1 | C3 | C4 | C7 | 179.6° | 180.0° |
| C3 | C1 | C6 | O8 | 171.8° | 0.0° |
| C3 | C1 | C6 | O10 | 8.2° | 179.9° |
| C3 | C1 | N2 | HN2 | 179.7° | 179.9° |
| N2 | C5 | C4 | C3 | 0.5° | 0.0° |
| N2 | C5 | C4 | C9 | 179.2° | 180.0° |
| N2 | C5 | C4 | C7 | 179.9° | 180.0° |
| N2 | C5 | C9 | C12 | 179.9° | 180.0° |
| N2 | C5 | C9 | H9 | 0.1° | 0.0° |
| C3 | C4 | C5 | C7 | 179.5° | 180.0° |
| C3 | C4 | C5 | C9 | 178.8° | 180.0° |
| C3 | C4 | C7 | C11 | 179.4° | 180.0° |
| C3 | C4 | C7 | H7 | 0.6° | 0.0° |
| H3 | C3 | C4 | C5 | 179.7° | 179.9° |
| H3 | C3 | C4 | C7 | 0.4° | 0.1° |
| C5 | C4 | C7 | C11 | 0.1° | 0.0° |
| C5 | C4 | C7 | H7 | 179.9° | 180.0° |
| C4 | C5 | C9 | C12 | 1.2° | 0.0° |
| C4 | C5 | C9 | H9 | 178.8° | 180.0° |
| C4 | C5 | N2 | HN2 | 179.6° | 180.0° |
| C7 | C4 | C5 | C9 | 0.7° | 0.0° |
| C4 | C7 | C11 | H7 | 180.0° | 180.0° |
| C4 | C7 | C11 | C12 | 0.5° | 0.0° |
| C4 | C7 | C11 | C13 | 179.5° | 180.0° |
| C5 | C9 | C12 | H9 | 180.0° | 180.0° |
| C5 | C9 | C12 | C11 | 0.8° | 0.0° |
| C5 | C9 | C12 | H12 | 179.2° | 180.0° |
| C9 | C5 | N2 | HN2 | 1.4° | 0.0° |
| O8 | C6 | O10 | HO10 | 0.0° | 0.1° |
| C7 | C11 | C12 | C9 | 0.1° | 0.0° |
| C7 | C11 | C12 | C13 | 180.0° | 180.0° |
| C7 | C11 | C12 | H12 | 179.9° | 180.0° |
| C7 | C11 | C13 | H13 | 90.0° | 90.0° |
| C7 | C11 | C13 | H13A | 150.0° | 150.0° |
| C7 | C11 | C13 | H13B | 30.0° | 30.0° |
| H7 | C7 | C11 | C12 | 179.5° | 180.0° |
| H7 | C7 | C11 | C13 | 0.5° | 0.0° |
| C9 | C12 | C11 | H12 | 180.0° | 180.0° |
| C9 | C12 | C11 | C13 | 179.9° | 180.0° |
| H9 | C9 | C12 | C11 | 179.2° | 180.0° |
| H9 | C9 | C12 | H12 | 0.8° | 0.0° |
| C12 | C11 | C13 | H13 | 90.0° | 90.0° |
| C12 | C11 | C13 | H13A | 30.0° | 30.0° |
| C12 | C11 | C13 | H13B | 150.0° | 150.0° |
| C13 | C11 | C12 | H12 | 0.1° | 0.0° |
| C11 | C13 | H13 | H13A | 120.0° | 120.0° |
| C11 | C13 | H13 | H13B | 120.0° | 120.0° |
| C11 | C13 | H13A | H13B | 120.0° | 120.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
