4BX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.37Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N5 | C9 | sing | 1.36Å | 1.33Å | Aromatic |
| N5 | C6 | sing | 1.38Å | 1.33Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.39Å | Aromatic |
| N8 | C7 | sing | 1.36Å | 1.33Å | Aromatic |
| C9 | N8 | doub | 1.30Å | 1.33Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| O13 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | O14 | sing | 1.34Å | 1.23Å | |
| O14 | HO14 | sing | 0.97Å | 0.95Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | C2 | 120.0° | 120.4° |
| C4 | C1 | H1 | 120.0° | 119.8° |
| C1 | C4 | C6 | 119.8° | 119.7° |
| C1 | C4 | H4 | 120.1° | 120.1° |
| C2 | C1 | H1 | 120.0° | 119.8° |
| C1 | C2 | C3 | 120.1° | 120.7° |
| C1 | C2 | H2 | 120.0° | 119.6° |
| C3 | C2 | H2 | 119.9° | 119.7° |
| C2 | C3 | C7 | 119.7° | 119.9° |
| C2 | C3 | H3 | 120.1° | 120.1° |
| C7 | C3 | H3 | 120.1° | 120.0° |
| C3 | C7 | C6 | 120.2° | 119.5° |
| C3 | C7 | N8 | 132.7° | 133.6° |
| C6 | C4 | H4 | 120.1° | 120.2° |
| C4 | C6 | N5 | 132.7° | 134.1° |
| C4 | C6 | C7 | 120.2° | 119.8° |
| C9 | N5 | C6 | 108.4° | 107.3° |
| N5 | C9 | N8 | 109.0° | 110.1° |
| N5 | C9 | C10 | 125.5° | 124.9° |
| C9 | N5 | HN5 | 125.8° | 126.3° |
| N5 | C6 | C7 | 107.1° | 106.0° |
| C6 | N5 | HN5 | 125.8° | 126.4° |
| C6 | C7 | N8 | 107.1° | 106.9° |
| C7 | N8 | C9 | 108.4° | 109.7° |
| N8 | C9 | C10 | 125.6° | 125.0° |
| C9 | C10 | C11 | 111.0° | 109.5° |
| C9 | C10 | H10 | 109.0° | 109.5° |
| C9 | C10 | H10A | 109.0° | 109.5° |
| C11 | C10 | H10 | 109.0° | 109.4° |
| C11 | C10 | H10A | 108.9° | 109.5° |
| C10 | C11 | C12 | 111.0° | 109.5° |
| C10 | C11 | H11 | 108.9° | 109.4° |
| C10 | C11 | H11A | 108.9° | 109.5° |
| H10 | C10 | H10A | 110.0° | 109.5° |
| C12 | C11 | H11 | 108.9° | 109.5° |
| C12 | C11 | H11A | 109.0° | 109.5° |
| C11 | C12 | O13 | 120.5° | 120.0° |
| C11 | C12 | O14 | 120.4° | 120.0° |
| H11 | C11 | H11A | 110.0° | 109.5° |
| O13 | C12 | O14 | 119.1° | 120.0° |
| C12 | O14 | HO14 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | C2 | H1 | 180.0° | 179.8° |
| C4 | C1 | C2 | C3 | 0.1° | 0.2° |
| C4 | C1 | C2 | H2 | 179.9° | 179.8° |
| C1 | C4 | C6 | H4 | 180.0° | 179.9° |
| C1 | C4 | C6 | N5 | 180.0° | 180.0° |
| C1 | C4 | C6 | C7 | 0.1° | 0.6° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C7 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C4 | C6 | 0.1° | 0.1° |
| C2 | C1 | C4 | H4 | 179.9° | 180.0° |
| H1 | C1 | C2 | C3 | 179.9° | 179.9° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| H1 | C1 | C4 | C6 | 179.9° | 179.7° |
| H1 | C1 | C4 | H4 | 0.1° | 0.2° |
| C2 | C3 | C7 | H3 | 180.0° | 180.0° |
| C2 | C3 | C7 | C6 | 0.1° | 0.5° |
| C2 | C3 | C7 | N8 | 180.0° | 179.5° |
| H2 | C2 | C3 | C7 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C7 | C6 | C4 | 0.1° | 0.8° |
| C3 | C7 | C6 | N5 | 180.0° | 179.6° |
| C3 | C7 | C6 | N8 | 179.9° | 179.2° |
| C3 | C7 | N8 | C9 | 180.0° | 179.0° |
| H3 | C3 | C7 | C6 | 179.9° | 179.5° |
| H3 | C3 | C7 | N8 | 0.0° | 0.6° |
| C4 | C6 | N5 | C9 | 179.9° | 179.9° |
| C4 | C6 | N5 | C7 | 179.9° | 179.5° |
| C4 | C6 | C7 | N8 | 180.0° | 180.0° |
| C4 | C6 | N5 | HN5 | 0.1° | 0.6° |
| H4 | C4 | C6 | N5 | 0.0° | 0.1° |
| H4 | C4 | C6 | C7 | 179.9° | 179.5° |
| C9 | N5 | C6 | HN5 | 180.0° | 179.2° |
| C9 | N5 | C6 | C7 | 0.0° | 0.7° |
| N5 | C9 | N8 | C7 | 0.0° | 0.5° |
| N5 | C9 | N8 | C10 | 180.0° | 179.3° |
| N5 | C9 | C10 | C11 | 64.7° | 125.0° |
| N5 | C9 | C10 | H10 | 175.4° | 115.1° |
| N5 | C9 | C10 | H10A | 55.3° | 5.0° |
| N5 | C6 | C7 | N8 | 0.1° | 0.4° |
| C6 | N5 | C9 | N8 | 0.0° | 0.7° |
| C6 | N5 | C9 | C10 | 180.0° | 180.0° |
| C6 | C7 | N8 | C9 | 0.1° | 0.0° |
| C7 | C6 | N5 | HN5 | 180.0° | 179.9° |
| C7 | N8 | C9 | C10 | 180.0° | 179.8° |
| N8 | C9 | C10 | C11 | 115.4° | 54.2° |
| N8 | C9 | C10 | H10 | 4.6° | 65.7° |
| N8 | C9 | C10 | H10A | 124.7° | 174.2° |
| N8 | C9 | N5 | HN5 | 180.0° | 180.0° |
| C9 | C10 | C11 | H10 | 120.0° | 120.0° |
| C9 | C10 | C11 | H10A | 120.0° | 120.0° |
| C9 | C10 | H10 | H10A | 119.4° | 120.0° |
| C9 | C10 | C11 | C12 | 159.8° | 180.0° |
| C9 | C10 | C11 | H11 | 39.8° | 60.0° |
| C9 | C10 | C11 | H11A | 80.2° | 60.0° |
| C10 | C9 | N5 | HN5 | 0.0° | 0.7° |
| C11 | C10 | H10 | H10A | 119.4° | 120.0° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 120.0° | 120.0° |
| C10 | C11 | H11 | H11A | 119.4° | 120.0° |
| C10 | C11 | C12 | O13 | 132.6° | 0.0° |
| C10 | C11 | C12 | O14 | 47.3° | 180.0° |
| H10 | C10 | C11 | C12 | 80.2° | 60.0° |
| H10 | C10 | C11 | H11 | 159.8° | 180.0° |
| H10 | C10 | C11 | H11A | 39.8° | 60.0° |
| H10A | C10 | C11 | C12 | 39.8° | 60.0° |
| H10A | C10 | C11 | H11 | 80.2° | 60.0° |
| H10A | C10 | C11 | H11A | 159.8° | 180.0° |
| C12 | C11 | H11 | H11A | 119.4° | 120.0° |
| C11 | C12 | O13 | O14 | 179.9° | 179.9° |
| C11 | C12 | O14 | HO14 | 179.9° | 180.0° |
| H11 | C11 | C12 | O13 | 12.7° | 119.9° |
| H11 | C11 | C12 | O14 | 167.3° | 60.0° |
| H11A | C11 | C12 | O13 | 107.4° | 120.0° |
| H11A | C11 | C12 | O14 | 72.7° | 60.0° |
| O13 | C12 | O14 | HO14 | 0.0° | 0.1° |
