BEX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | N11 | sing | 1.40Å | 1.42Å | |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | O9 | sing | 1.36Å | 1.40Å | |
| C8 | O7 | sing | 1.43Å | 1.44Å | |
| C10 | O9 | sing | 1.43Å | 1.43Å | |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| O7 | C1 | sing | 1.36Å | 1.41Å | |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| N11 | C12 | sing | 1.47Å | 1.34Å | |
| C12 | N13 | sing | 1.46Å | 1.32Å | |
| C12 | O18 | sing | 1.43Å | 1.34Å | |
| N13 | S14 | sing | 1.66Å | 1.64Å | |
| S14 | O15 | doub | 1.42Å | 1.46Å | |
| S14 | O16 | doub | 1.42Å | 1.43Å | |
| S14 | N17 | sing | 1.66Å | 1.64Å | |
| O18 | C19 | sing | 1.36Å | 1.39Å | |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| N17 | HN1A | sing | 0.97Å | 1.00Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N11 | 123.4° | 120.0° |
| C5 | C4 | C3 | 118.7° | 120.0° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| N11 | C4 | C3 | 117.9° | 120.0° |
| C4 | N11 | C12 | 118.0° | 119.9° |
| C4 | N11 | HN11 | 106.7° | 120.0° |
| C4 | C3 | C2 | 120.7° | 120.1° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| C5 | C6 | C1 | 120.3° | 119.9° |
| C5 | C6 | O9 | 122.6° | 120.0° |
| C6 | C5 | H5 | 119.6° | 120.1° |
| C1 | C6 | O9 | 117.1° | 120.0° |
| C6 | C1 | O7 | 117.4° | 120.0° |
| C6 | C1 | C2 | 119.4° | 120.0° |
| C6 | O9 | C10 | 114.9° | 117.0° |
| C8 | O7 | C1 | 121.8° | 117.1° |
| O7 | C8 | H8 | 109.5° | 109.4° |
| O7 | C8 | H8A | 109.4° | 109.5° |
| O7 | C8 | H8B | 109.4° | 109.5° |
| O9 | C10 | H10 | 109.5° | 109.4° |
| O9 | C10 | H10A | 109.4° | 109.4° |
| O9 | C10 | H10B | 109.5° | 109.5° |
| C21 | C20 | C19 | 121.0° | 119.9° |
| C20 | C21 | C22 | 118.9° | 120.1° |
| C21 | C20 | H20 | 119.5° | 120.0° |
| C20 | C21 | H21 | 120.5° | 120.0° |
| C20 | C19 | C24 | 119.2° | 119.8° |
| C20 | C19 | O18 | 119.3° | 120.0° |
| C19 | C20 | H20 | 119.5° | 120.0° |
| C21 | C22 | C23 | 120.5° | 120.1° |
| C22 | C21 | H21 | 120.6° | 119.9° |
| C21 | C22 | H22 | 119.8° | 120.0° |
| C22 | C23 | C24 | 120.1° | 120.1° |
| C23 | C22 | H22 | 119.7° | 120.0° |
| C22 | C23 | H23 | 119.9° | 119.9° |
| C19 | C24 | C23 | 120.2° | 120.0° |
| C24 | C19 | O18 | 121.4° | 120.1° |
| C19 | C24 | H24 | 119.9° | 120.0° |
| C23 | C24 | H24 | 119.9° | 120.0° |
| C24 | C23 | H23 | 120.0° | 120.0° |
| O7 | C1 | C2 | 123.2° | 120.0° |
| C1 | C2 | C3 | 120.2° | 120.1° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| N11 | C12 | N13 | 121.3° | 109.5° |
| N11 | C12 | O18 | 117.5° | 109.4° |
| C12 | N11 | HN11 | 106.7° | 120.0° |
| N11 | C12 | H12 | 92.4° | 109.5° |
| N13 | C12 | O18 | 114.0° | 109.4° |
| C12 | N13 | S14 | 124.7° | 120.0° |
| N13 | C12 | H12 | 99.0° | 109.5° |
| C12 | N13 | HN13 | 104.7° | 120.0° |
| C12 | O18 | C19 | 120.7° | 117.0° |
| O18 | C12 | H12 | 106.1° | 109.4° |
| N13 | S14 | O15 | 108.7° | 106.4° |
| N13 | S14 | O16 | 110.4° | 106.4° |
| N13 | S14 | N17 | 113.1° | 107.2° |
| S14 | N13 | HN13 | 104.7° | 120.0° |
| O15 | S14 | O16 | 109.1° | 123.2° |
| O15 | S14 | N17 | 108.4° | 106.4° |
| O16 | S14 | N17 | 107.0° | 106.4° |
| S14 | N17 | HN17 | 109.5° | 120.0° |
| S14 | N17 | HN1A | 109.5° | 120.0° |
| C2 | C3 | H3 | 119.7° | 119.9° |
| C3 | C2 | H2 | 119.9° | 119.9° |
| H8 | C8 | H8A | 109.5° | 109.4° |
| H8 | C8 | H8B | 109.4° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.4° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| HN17 | N17 | HN1A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N11 | C3 | 179.8° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.1° | 0.1° |
| C4 | C5 | C6 | O9 | 179.8° | 180.0° |
| C5 | C4 | N11 | C12 | 75.7° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.4° |
| C5 | C4 | N11 | HN11 | 44.3° | 0.1° |
| C5 | C4 | C3 | H3 | 179.6° | 180.0° |
| N11 | C4 | C5 | C6 | 179.9° | 180.0° |
| C4 | N11 | C12 | HN11 | 120.0° | 179.9° |
| C4 | N11 | C12 | N13 | 157.5° | 75.0° |
| C4 | N11 | C12 | O18 | 9.1° | 165.0° |
| N11 | C4 | C3 | C2 | 179.7° | 179.7° |
| N11 | C4 | C5 | H5 | 0.1° | 0.1° |
| C4 | N11 | C12 | H12 | 100.5° | 45.1° |
| N11 | C4 | C3 | H3 | 0.2° | 0.2° |
| C3 | C4 | C5 | C6 | 0.3° | 0.2° |
| C4 | C3 | C2 | C1 | 0.4° | 0.5° |
| C3 | C4 | N11 | C12 | 104.1° | 0.2° |
| C4 | C3 | C2 | H3 | 180.0° | 179.5° |
| C3 | C4 | C5 | H5 | 179.7° | 179.7° |
| C3 | C4 | N11 | HN11 | 135.9° | 179.7° |
| C4 | C3 | C2 | H2 | 179.6° | 179.8° |
| C5 | C6 | C1 | O9 | 180.0° | 180.0° |
| C5 | C6 | O9 | C10 | 5.5° | 0.0° |
| C5 | C6 | C1 | O7 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.1° |
| C6 | C1 | O7 | C8 | 168.7° | 180.0° |
| C1 | C6 | O9 | C10 | 174.4° | 180.0° |
| C6 | C1 | O7 | C2 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.2° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| O9 | C6 | C1 | O7 | 0.1° | 0.0° |
| O9 | C6 | C1 | C2 | 179.9° | 180.0° |
| O9 | C6 | C5 | H5 | 0.1° | 0.0° |
| C6 | O9 | C10 | H10 | 180.0° | 180.0° |
| C6 | O9 | C10 | H10A | 60.0° | 60.0° |
| C6 | O9 | C10 | H10B | 60.0° | 60.0° |
| C8 | O7 | C1 | C2 | 11.3° | 0.0° |
| O7 | C8 | H8 | H8A | 120.0° | 120.0° |
| O7 | C8 | H8 | H8B | 120.0° | 120.0° |
| O7 | C8 | H8A | H8B | 120.0° | 120.0° |
| O9 | C10 | H10 | H10A | 120.0° | 120.0° |
| O9 | C10 | H10 | H10B | 120.0° | 120.0° |
| O9 | C10 | H10A | H10B | 120.0° | 120.0° |
| C21 | C20 | C19 | H20 | 180.0° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.8° | 0.0° |
| C21 | C20 | C19 | C24 | 0.1° | 0.0° |
| C21 | C20 | C19 | O18 | 179.9° | 179.9° |
| C20 | C21 | C22 | H22 | 179.2° | 179.9° |
| C19 | C20 | C21 | C22 | 0.4° | 0.1° |
| C20 | C19 | C24 | O18 | 179.9° | 179.9° |
| C20 | C19 | C24 | C23 | 0.3° | 0.1° |
| C20 | C19 | O18 | C12 | 141.6° | 175.1° |
| C19 | C20 | C21 | H21 | 179.6° | 180.0° |
| C20 | C19 | C24 | H24 | 179.7° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 1.0° | 0.1° |
| C22 | C21 | C20 | H20 | 179.6° | 179.8° |
| C21 | C22 | C23 | H23 | 179.0° | 180.0° |
| C22 | C23 | C24 | C19 | 0.7° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C23 | C22 | C21 | H21 | 179.2° | 180.0° |
| C22 | C23 | C24 | H24 | 179.3° | 179.9° |
| C19 | C24 | C23 | H24 | 180.0° | 180.0° |
| C24 | C19 | O18 | C12 | 38.4° | 4.9° |
| C24 | C19 | C20 | H20 | 179.9° | 179.7° |
| C19 | C24 | C23 | H23 | 179.3° | 179.9° |
| C23 | C24 | C19 | O18 | 179.8° | 180.0° |
| C24 | C23 | C22 | H22 | 179.0° | 180.0° |
| O7 | C1 | C2 | C3 | 179.9° | 179.8° |
| C1 | O7 | C8 | H8 | 180.0° | 60.0° |
| C1 | O7 | C8 | H8A | 60.0° | 180.0° |
| C1 | O7 | C8 | H8B | 60.0° | 60.0° |
| O7 | C1 | C2 | H2 | 0.1° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| N11 | C12 | N13 | O18 | 149.4° | 120.0° |
| N11 | C12 | N13 | H12 | 98.4° | 120.1° |
| N11 | C12 | O18 | H12 | 101.5° | 120.0° |
| N11 | C12 | N13 | S14 | 23.8° | 65.6° |
| N11 | C12 | O18 | C19 | 167.5° | 77.1° |
| N11 | C12 | N13 | HN13 | 143.8° | 114.3° |
| N13 | C12 | O18 | H12 | 107.8° | 120.0° |
| C12 | N13 | S14 | HN13 | 120.0° | 180.0° |
| C12 | N13 | S14 | O15 | 95.0° | 178.8° |
| C12 | N13 | S14 | O16 | 24.6° | 48.2° |
| C12 | N13 | S14 | N17 | 144.5° | 65.3° |
| N13 | C12 | O18 | C19 | 41.8° | 162.9° |
| N13 | C12 | N11 | HN11 | 37.5° | 104.9° |
| O18 | C12 | N13 | S14 | 173.2° | 54.3° |
| O18 | C12 | N11 | HN11 | 110.9° | 15.0° |
| O18 | C12 | N13 | HN13 | 66.8° | 125.7° |
| N13 | S14 | O15 | O16 | 120.5° | 122.9° |
| N13 | S14 | O15 | N17 | 123.4° | 114.1° |
| N13 | S14 | O16 | N17 | 123.5° | 114.1° |
| S14 | N13 | C12 | H12 | 74.6° | 174.3° |
| N13 | S14 | N17 | HN17 | 180.0° | 4.0° |
| N13 | S14 | N17 | HN1A | 60.0° | 176.0° |
| O15 | S14 | O16 | N17 | 117.1° | 123.0° |
| O15 | S14 | N13 | HN13 | 145.0° | 1.1° |
| O15 | S14 | N17 | HN17 | 59.3° | 117.5° |
| O15 | S14 | N17 | HN1A | 179.3° | 62.5° |
| O16 | S14 | N13 | HN13 | 95.4° | 131.8° |
| O16 | S14 | N17 | HN17 | 58.2° | 109.5° |
| O16 | S14 | N17 | HN1A | 61.8° | 70.5° |
| N17 | S14 | N13 | HN13 | 24.5° | 114.7° |
| S14 | N17 | HN17 | HN1A | 120.0° | 180.0° |
| O18 | C19 | C20 | H20 | 0.1° | 0.2° |
| O18 | C19 | C24 | H24 | 0.2° | 0.0° |
| C19 | O18 | C12 | H12 | 66.0° | 42.9° |
| H8 | C8 | H8A | H8B | 120.0° | 120.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H20 | C20 | C21 | H21 | 0.4° | 0.3° |
| H21 | C21 | C22 | H22 | 0.8° | 0.0° |
| H22 | C22 | C23 | H23 | 1.0° | 0.1° |
| H24 | C24 | C23 | H23 | 0.7° | 0.0° |
| HN11 | N11 | C12 | H12 | 139.5° | 135.0° |
| H12 | C12 | N13 | HN13 | 45.4° | 5.7° |
| H3 | C3 | C2 | H2 | 0.3° | 0.2° |
