7BX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C5 | sing | 1.46Å | 1.43Å | |
| N4 | S2 | sing | 1.66Å | 1.63Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C5 | C7 | sing | 1.53Å | 1.50Å | |
| C6 | C7 | sing | 1.53Å | 1.49Å | |
| C8 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | S2 | sing | 1.76Å | 1.76Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.43Å | 1.44Å | |
| C12 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | N14 | trip | 1.14Å | 1.14Å | |
| O1 | S2 | doub | 1.42Å | 1.43Å | |
| S2 | O3 | doub | 1.42Å | 1.43Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | H23 | sing | 1.08Å | 1.08Å | |
| C11 | H24 | sing | 1.08Å | 1.08Å | |
| C15 | H25 | sing | 1.08Å | 1.08Å | |
| C9 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N4 | S2 | 122.2° | 120.0° |
| N4 | C5 | C6 | 118.6° | 117.5° |
| N4 | C5 | C7 | 118.9° | 117.5° |
| C5 | N4 | H16 | 106.2° | 120.0° |
| N4 | C5 | H17 | 116.7° | 115.5° |
| N4 | S2 | C8 | 107.8° | 107.2° |
| N4 | S2 | O1 | 106.3° | 106.4° |
| N4 | S2 | O3 | 107.9° | 106.4° |
| S2 | N4 | H16 | 106.2° | 120.0° |
| C6 | C5 | C7 | 59.7° | 60.0° |
| C5 | C6 | C7 | 60.1° | 60.0° |
| C6 | C5 | H17 | 115.3° | 117.5° |
| C5 | C6 | H19 | 120.0° | 117.5° |
| C5 | C6 | H18 | 120.0° | 117.5° |
| C5 | C7 | C6 | 60.1° | 60.0° |
| C7 | C5 | H17 | 115.3° | 117.5° |
| C5 | C7 | H20 | 120.0° | 117.5° |
| C5 | C7 | H21 | 120.0° | 117.5° |
| C7 | C6 | H19 | 120.0° | 117.5° |
| C7 | C6 | H18 | 120.0° | 117.5° |
| C6 | C7 | H20 | 120.0° | 117.5° |
| C6 | C7 | H21 | 120.0° | 117.5° |
| C15 | C8 | S2 | 119.7° | 119.9° |
| C15 | C8 | C9 | 120.4° | 120.1° |
| C8 | C15 | C12 | 120.0° | 119.8° |
| C8 | C15 | H25 | 120.0° | 120.1° |
| S2 | C8 | C9 | 120.0° | 120.0° |
| C8 | S2 | O1 | 107.9° | 106.4° |
| C8 | S2 | O3 | 106.8° | 106.4° |
| C8 | C9 | C10 | 120.0° | 120.3° |
| C8 | C9 | H22 | 120.0° | 119.8° |
| C11 | C10 | C9 | 120.1° | 120.1° |
| C10 | C11 | C12 | 120.3° | 119.8° |
| C11 | C10 | H23 | 120.0° | 119.9° |
| C10 | C11 | H24 | 119.8° | 120.1° |
| C9 | C10 | H23 | 119.9° | 120.0° |
| C10 | C9 | H22 | 120.0° | 119.8° |
| C11 | C12 | C13 | 120.4° | 120.1° |
| C11 | C12 | C15 | 119.3° | 119.7° |
| C12 | C11 | H24 | 119.9° | 120.1° |
| C13 | C12 | C15 | 120.3° | 120.1° |
| C12 | C13 | N14 | 180.0° | 180.0° |
| C12 | C15 | H25 | 120.0° | 120.1° |
| O1 | S2 | O3 | 119.6° | 123.2° |
| H19 | C6 | H18 | 109.5° | 115.6° |
| H20 | C7 | H21 | 109.4° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N4 | S2 | H16 | 121.7° | 179.7° |
| N4 | C5 | C6 | C7 | 108.6° | 107.5° |
| N4 | C5 | C6 | H17 | 145.6° | 144.9° |
| N4 | C5 | C7 | H17 | 146.1° | 145.1° |
| C5 | N4 | S2 | C8 | 126.4° | 65.0° |
| C5 | N4 | S2 | O1 | 10.9° | 178.5° |
| C5 | N4 | S2 | O3 | 118.6° | 48.5° |
| N4 | C5 | C6 | H19 | 141.9° | 145.0° |
| N4 | C5 | C6 | H18 | 0.8° | 0.0° |
| N4 | C5 | C7 | H20 | 1.4° | 0.1° |
| N4 | C5 | C7 | H21 | 142.4° | 145.0° |
| S2 | N4 | C5 | C6 | 92.7° | 144.9° |
| S2 | N4 | C5 | C7 | 161.9° | 146.4° |
| N4 | S2 | C8 | C15 | 154.9° | 90.0° |
| N4 | S2 | C8 | O1 | 114.5° | 113.5° |
| N4 | S2 | C8 | O3 | 115.7° | 113.6° |
| N4 | S2 | C8 | C9 | 25.2° | 89.7° |
| N4 | S2 | O1 | O3 | 122.3° | 123.0° |
| S2 | N4 | C5 | H17 | 52.5° | 0.7° |
| C6 | C5 | C7 | H17 | 105.8° | 107.4° |
| C5 | C6 | C7 | H19 | 109.5° | 107.5° |
| C5 | C6 | C7 | H18 | 109.5° | 107.5° |
| C6 | C5 | N4 | H16 | 145.6° | 35.3° |
| C5 | C6 | H19 | H18 | 144.7° | 145.7° |
| C6 | C5 | C7 | H20 | 109.5° | 107.5° |
| C6 | C5 | C7 | H21 | 109.5° | 107.5° |
| C7 | C5 | N4 | H16 | 76.3° | 33.3° |
| C5 | C7 | H20 | H21 | 144.7° | 145.6° |
| C7 | C6 | H19 | H18 | 144.6° | 145.7° |
| C6 | C7 | H20 | H21 | 144.6° | 145.7° |
| C15 | C8 | S2 | C9 | 179.9° | 179.8° |
| C15 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C15 | C12 | C11 | 0.1° | 0.5° |
| C8 | C15 | C12 | C13 | 180.0° | 180.0° |
| C8 | C15 | C12 | H25 | 180.0° | 179.9° |
| C15 | C8 | S2 | O1 | 40.5° | 23.5° |
| C15 | C8 | S2 | O3 | 89.4° | 156.4° |
| C15 | C8 | C9 | H22 | 179.9° | 180.0° |
| S2 | C8 | C9 | C10 | 179.9° | 179.7° |
| S2 | C8 | C15 | C12 | 180.0° | 180.0° |
| C8 | S2 | O1 | O3 | 122.3° | 122.9° |
| C8 | S2 | N4 | H16 | 111.9° | 114.7° |
| S2 | C8 | C15 | H25 | 0.0° | 0.1° |
| S2 | C8 | C9 | H22 | 0.1° | 0.3° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C8 | C9 | C10 | H22 | 180.0° | 180.0° |
| C9 | C8 | C15 | C12 | 0.1° | 0.2° |
| C9 | C8 | S2 | O1 | 139.6° | 156.8° |
| C9 | C8 | S2 | O3 | 90.5° | 23.8° |
| C8 | C9 | C10 | H23 | 179.9° | 179.8° |
| C9 | C8 | C15 | H25 | 179.9° | 179.7° |
| C11 | C10 | C9 | H23 | 180.0° | 179.8° |
| C10 | C11 | C12 | H24 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 180.0° | 180.0° |
| C10 | C11 | C12 | C15 | 0.0° | 0.5° |
| C11 | C10 | C9 | H22 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.2° |
| C9 | C10 | C11 | H24 | 180.0° | 180.0° |
| C11 | C12 | C13 | C15 | 180.0° | 179.5° |
| C11 | C12 | C13 | N14 | 128.9° | 17.3° |
| C12 | C11 | C10 | H23 | 180.0° | 180.0° |
| C11 | C12 | C15 | H25 | 179.9° | 179.4° |
| C13 | C12 | C11 | H24 | 0.0° | 0.3° |
| C13 | C12 | C15 | H25 | 0.0° | 0.1° |
| C15 | C12 | C13 | N14 | 51.1° | 162.2° |
| C15 | C12 | C11 | H24 | 180.0° | 179.8° |
| O1 | S2 | N4 | H16 | 132.6° | 1.2° |
| O3 | S2 | N4 | H16 | 3.1° | 131.7° |
| H16 | N4 | C5 | H17 | 69.3° | 179.1° |
| H17 | C5 | C6 | H19 | 3.7° | 0.1° |
| H17 | C5 | C6 | H18 | 144.7° | 145.0° |
| H17 | C5 | C7 | H20 | 144.7° | 145.0° |
| H17 | C5 | C7 | H21 | 3.7° | 0.1° |
| H19 | C6 | C7 | H20 | 140.9° | 145.0° |
| H19 | C6 | C7 | H21 | 0.0° | 0.0° |
| H18 | C6 | C7 | H20 | 0.0° | 0.0° |
| H18 | C6 | C7 | H21 | 140.9° | 145.0° |
| H23 | C10 | C11 | H24 | 0.0° | 0.2° |
| H23 | C10 | C9 | H22 | 0.1° | 0.2° |
