EXB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.37Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | C1 | doub | 1.41Å | 1.40Å | Aromatic |
| C6 | N7 | sing | 1.36Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.48Å | |
| C11 | C12 | sing | 1.51Å | 1.35Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | N9 | sing | 1.46Å | 1.47Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| N9 | C1 | sing | 1.38Å | 1.36Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.35Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.33Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | O | doub | 1.21Å | 1.24Å | |
| C12 | OXT | sing | 1.34Å | 1.43Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 118.7° | 119.7° |
| C3 | C2 | H2 | 120.6° | 120.2° |
| C2 | C3 | C4 | 121.4° | 120.4° |
| C2 | C3 | H3 | 119.3° | 119.8° |
| C1 | C2 | H2 | 120.6° | 120.1° |
| C2 | C1 | C6 | 119.8° | 119.8° |
| C2 | C1 | N9 | 133.9° | 134.2° |
| C4 | C5 | C6 | 118.0° | 119.9° |
| C4 | C5 | H5 | 121.0° | 120.0° |
| C5 | C4 | C3 | 120.4° | 120.7° |
| C5 | C4 | H4 | 119.8° | 119.7° |
| C6 | C5 | H5 | 121.0° | 120.0° |
| C5 | C6 | C1 | 121.6° | 119.4° |
| C5 | C6 | N7 | 130.7° | 133.7° |
| C3 | C4 | H4 | 119.8° | 119.6° |
| C4 | C3 | H3 | 119.3° | 119.8° |
| C1 | C6 | N7 | 107.7° | 106.9° |
| C6 | C1 | N9 | 106.3° | 106.0° |
| C6 | N7 | C8 | 107.9° | 109.7° |
| C10 | C11 | C12 | 116.5° | 109.5° |
| C10 | C11 | H11 | 107.2° | 109.5° |
| C11 | C10 | N9 | 123.9° | 109.5° |
| C11 | C10 | H10 | 104.9° | 109.5° |
| C11 | C10 | H10A | 101.5° | 109.4° |
| C10 | C11 | H9 | 105.6° | 109.5° |
| C12 | C11 | H11 | 107.2° | 109.4° |
| C11 | C12 | O | 120.2° | 120.0° |
| C11 | C12 | OXT | 119.9° | 120.0° |
| C12 | C11 | H9 | 105.6° | 109.5° |
| H11 | C11 | H9 | 115.1° | 109.4° |
| N9 | C10 | H10 | 104.9° | 109.5° |
| N9 | C10 | H10A | 101.5° | 109.5° |
| C10 | N9 | C1 | 135.5° | 126.3° |
| C10 | N9 | C8 | 116.3° | 126.3° |
| H10 | C10 | H10A | 121.7° | 109.4° |
| C1 | N9 | C8 | 108.1° | 107.3° |
| N9 | C8 | N7 | 110.0° | 110.1° |
| N9 | C8 | H8 | 125.0° | 125.0° |
| N7 | C8 | H8 | 125.0° | 124.9° |
| O | C12 | OXT | 119.9° | 120.0° |
| C12 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.8° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | H4 | 179.3° | 180.0° |
| C3 | C2 | C1 | C6 | 1.5° | 0.0° |
| C3 | C2 | C1 | N9 | 179.1° | 180.0° |
| C2 | C1 | C6 | C5 | 1.9° | 0.0° |
| C1 | C2 | C3 | C4 | 1.0° | 0.1° |
| C1 | C2 | C3 | H3 | 179.0° | 180.0° |
| C2 | C1 | C6 | N9 | 178.2° | 180.0° |
| C2 | C1 | C6 | N7 | 178.5° | 180.0° |
| C2 | C1 | N9 | C10 | 2.3° | 0.0° |
| C2 | C1 | N9 | C8 | 178.1° | 180.0° |
| H2 | C2 | C3 | C4 | 179.0° | 179.7° |
| H2 | C2 | C3 | H3 | 1.0° | 0.3° |
| H2 | C2 | C1 | C6 | 178.5° | 179.7° |
| H2 | C2 | C1 | N9 | 0.9° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 179.2° | 180.0° |
| C4 | C5 | C6 | C1 | 1.6° | 0.0° |
| C4 | C5 | C6 | N7 | 178.9° | 180.0° |
| C6 | C5 | C4 | C3 | 1.0° | 0.0° |
| C6 | C5 | C4 | H4 | 179.0° | 180.0° |
| C5 | C6 | C1 | N7 | 179.6° | 179.9° |
| C5 | C6 | C1 | N9 | 179.9° | 180.0° |
| C5 | C6 | N7 | C8 | 179.8° | 180.0° |
| H5 | C5 | C4 | C3 | 179.0° | 180.0° |
| H5 | C5 | C4 | H4 | 1.0° | 0.0° |
| H5 | C5 | C6 | C1 | 178.4° | 180.0° |
| H5 | C5 | C6 | N7 | 1.1° | 0.0° |
| H4 | C4 | C3 | H3 | 0.8° | 0.0° |
| C6 | C1 | N9 | C10 | 179.9° | 180.0° |
| C6 | C1 | N9 | C8 | 0.3° | 0.0° |
| C1 | C6 | N7 | C8 | 0.2° | 0.0° |
| N7 | C6 | C1 | N9 | 0.3° | 0.0° |
| C6 | N7 | C8 | N9 | 0.0° | 0.0° |
| C6 | N7 | C8 | H8 | 180.0° | 179.9° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H9 | 116.8° | 120.1° |
| C10 | C11 | H11 | H9 | 117.1° | 120.0° |
| C11 | C10 | N9 | H10 | 120.0° | 120.0° |
| C11 | C10 | N9 | H10A | 112.5° | 120.0° |
| C11 | C10 | H10 | H10A | 114.1° | 119.9° |
| C11 | C10 | N9 | C1 | 3.3° | 85.0° |
| C11 | C10 | N9 | C8 | 176.3° | 95.0° |
| C10 | C11 | C12 | O | 2.9° | 0.0° |
| C10 | C11 | C12 | OXT | 177.1° | 180.0° |
| C12 | C11 | H11 | H9 | 117.1° | 120.0° |
| C12 | C11 | C10 | N9 | 150.4° | 180.0° |
| C12 | C11 | C10 | H10 | 89.6° | 60.0° |
| C12 | C11 | C10 | H10A | 37.9° | 60.0° |
| C11 | C12 | O | OXT | 180.0° | 179.9° |
| C11 | C12 | OXT | HXT | 180.0° | 180.0° |
| H11 | C11 | C10 | N9 | 89.6° | 60.0° |
| H11 | C11 | C10 | H10 | 30.4° | 60.0° |
| H11 | C11 | C10 | H10A | 157.9° | 179.9° |
| H11 | C11 | C12 | O | 122.9° | 120.0° |
| H11 | C11 | C12 | OXT | 57.1° | 60.0° |
| N9 | C10 | H10 | H10A | 114.0° | 120.0° |
| C10 | N9 | C1 | C8 | 179.6° | 180.0° |
| C10 | N9 | C8 | N7 | 179.8° | 180.0° |
| C10 | N9 | C8 | H8 | 0.1° | 0.0° |
| N9 | C10 | C11 | H9 | 33.7° | 59.9° |
| H10 | C10 | N9 | C1 | 116.7° | 35.0° |
| H10 | C10 | N9 | C8 | 63.7° | 145.0° |
| H10 | C10 | C11 | H9 | 153.7° | 180.0° |
| H10A | C10 | N9 | C1 | 115.8° | 155.0° |
| H10A | C10 | N9 | C8 | 63.8° | 25.0° |
| H10A | C10 | C11 | H9 | 78.8° | 60.1° |
| C1 | N9 | C8 | N7 | 0.2° | 0.0° |
| C1 | N9 | C8 | H8 | 179.8° | 179.9° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| O | C12 | C11 | H9 | 113.9° | 120.1° |
| O | C12 | OXT | HXT | 0.0° | 0.0° |
| OXT | C12 | C11 | H9 | 66.1° | 60.0° |
