2SB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.47Å | 1.43Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| N1 | HN1A | sing | 1.01Å | 1.00Å | |
| O1 | C3 | doub | 1.21Å | 1.23Å | |
| C12 | BR1 | sing | 1.89Å | 1.91Å | |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | N2 | sing | 1.35Å | 1.41Å | |
| N3 | N2 | sing | 1.40Å | 1.36Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C13 | O2 | sing | 1.36Å | 1.38Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| N3 | C4 | doub | 1.30Å | 1.40Å | |
| C4 | C5 | sing | 1.47Å | 1.51Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C11 | sing | 1.40Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.6° | 120.0° |
| C6 | C1 | C10 | 120.3° | 120.0° |
| C1 | C6 | C7 | 119.9° | 120.0° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C2 | C1 | C10 | 119.1° | 120.0° |
| C1 | C2 | N1 | 115.4° | 109.5° |
| C1 | C2 | C3 | 106.2° | 109.5° |
| C1 | C2 | H2 | 107.4° | 109.5° |
| C1 | C10 | C9 | 119.7° | 120.0° |
| C1 | C10 | H10 | 120.1° | 120.0° |
| C2 | N1 | HN1 | 109.5° | 111.0° |
| C2 | N1 | HN1A | 109.5° | 111.0° |
| N1 | C2 | C3 | 108.3° | 109.5° |
| N1 | C2 | H2 | 105.2° | 109.4° |
| HN1 | N1 | HN1A | 109.5° | 111.0° |
| O1 | C3 | C2 | 123.9° | 120.0° |
| O1 | C3 | N2 | 118.4° | 120.0° |
| BR1 | C12 | C11 | 115.8° | 120.0° |
| BR1 | C12 | C13 | 120.6° | 119.9° |
| C3 | C2 | H2 | 114.7° | 109.5° |
| C2 | C3 | N2 | 117.7° | 120.0° |
| C3 | N2 | N3 | 114.8° | 120.0° |
| C3 | N2 | HN2 | 122.6° | 120.0° |
| N3 | N2 | HN2 | 122.6° | 120.1° |
| N2 | N3 | C4 | 98.9° | 120.0° |
| C13 | O2 | HO2 | 109.5° | 114.0° |
| O2 | C13 | C12 | 116.1° | 119.9° |
| O2 | C13 | C14 | 124.9° | 119.9° |
| N3 | C4 | C5 | 117.9° | 120.0° |
| N3 | C4 | H4 | 121.0° | 120.1° |
| C5 | C4 | H4 | 121.1° | 120.0° |
| C4 | C5 | C15 | 126.7° | 120.1° |
| C4 | C5 | C11 | 110.3° | 120.1° |
| C15 | C5 | C11 | 123.0° | 119.8° |
| C5 | C15 | C14 | 118.0° | 119.9° |
| C5 | C15 | H15 | 121.0° | 120.1° |
| C5 | C11 | C12 | 117.5° | 119.9° |
| C5 | C11 | H11 | 121.3° | 120.0° |
| C7 | C6 | H6 | 120.1° | 120.0° |
| C6 | C7 | C8 | 120.2° | 120.0° |
| C6 | C7 | H7 | 119.9° | 120.0° |
| C8 | C7 | H7 | 119.9° | 120.0° |
| C7 | C8 | C9 | 119.9° | 120.0° |
| C7 | C8 | H8 | 120.1° | 120.0° |
| C9 | C8 | H8 | 120.1° | 120.0° |
| C8 | C9 | C10 | 120.1° | 120.0° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| C10 | C9 | H9 | 120.0° | 120.0° |
| C9 | C10 | H10 | 120.1° | 120.0° |
| C12 | C11 | H11 | 121.2° | 120.1° |
| C11 | C12 | C13 | 123.6° | 120.1° |
| C12 | C13 | C14 | 119.1° | 120.2° |
| C13 | C14 | C15 | 118.9° | 120.1° |
| C13 | C14 | H14 | 120.6° | 120.0° |
| C15 | C14 | H14 | 120.6° | 119.9° |
| C14 | C15 | H15 | 121.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | C10 | 178.8° | 179.8° |
| C6 | C1 | C2 | N1 | 34.4° | 40.3° |
| C6 | C1 | C2 | C3 | 85.5° | 79.7° |
| C6 | C1 | C2 | H2 | 151.4° | 160.3° |
| C1 | C6 | C7 | H6 | 180.0° | 179.9° |
| C1 | C6 | C7 | C8 | 1.0° | 0.0° |
| C1 | C6 | C7 | H7 | 179.0° | 180.0° |
| C6 | C1 | C10 | C9 | 0.8° | 0.5° |
| C6 | C1 | C10 | H10 | 179.2° | 179.7° |
| C1 | C2 | N1 | C3 | 118.8° | 120.0° |
| C1 | C2 | N1 | H2 | 118.2° | 120.0° |
| C1 | C2 | N1 | HN1 | 180.0° | 176.1° |
| C1 | C2 | N1 | HN1A | 60.0° | 60.0° |
| C1 | C2 | C3 | O1 | 70.2° | 100.0° |
| C1 | C2 | C3 | H2 | 118.4° | 120.0° |
| C1 | C2 | C3 | N2 | 107.6° | 80.0° |
| C2 | C1 | C6 | C7 | 179.7° | 180.0° |
| C2 | C1 | C6 | H6 | 0.3° | 0.0° |
| C2 | C1 | C10 | C9 | 179.6° | 179.8° |
| C2 | C1 | C10 | H10 | 0.4° | 0.1° |
| C10 | C1 | C2 | N1 | 146.8° | 140.0° |
| C10 | C1 | C2 | C3 | 93.3° | 100.0° |
| C10 | C1 | C2 | H2 | 29.8° | 20.0° |
| C10 | C1 | C6 | C7 | 1.0° | 0.3° |
| C10 | C1 | C6 | H6 | 179.0° | 179.8° |
| C1 | C10 | C9 | C8 | 0.6° | 0.5° |
| C1 | C10 | C9 | H10 | 180.0° | 179.8° |
| C1 | C10 | C9 | H9 | 179.4° | 179.8° |
| C2 | N1 | HN1 | HN1A | 120.0° | 123.9° |
| N1 | C2 | C3 | O1 | 54.3° | 20.0° |
| N1 | C2 | C3 | H2 | 117.1° | 120.0° |
| N1 | C2 | C3 | N2 | 127.9° | 160.0° |
| HN1 | N1 | C2 | C3 | 61.2° | 63.9° |
| HN1 | N1 | C2 | H2 | 61.8° | 56.1° |
| HN1A | N1 | C2 | C3 | 58.8° | 60.0° |
| HN1A | N1 | C2 | H2 | 178.1° | 180.0° |
| O1 | C3 | C2 | N2 | 177.8° | 180.0° |
| O1 | C3 | C2 | H2 | 171.4° | 140.0° |
| O1 | C3 | N2 | N3 | 0.4° | 0.0° |
| O1 | C3 | N2 | HN2 | 179.6° | 180.0° |
| BR1 | C12 | C13 | O2 | 0.3° | 0.0° |
| BR1 | C12 | C11 | C5 | 179.6° | 180.0° |
| BR1 | C12 | C11 | C13 | 179.9° | 180.0° |
| BR1 | C12 | C11 | H11 | 0.4° | 0.0° |
| BR1 | C12 | C13 | C14 | 179.7° | 180.0° |
| C2 | C3 | N2 | N3 | 178.3° | 180.0° |
| C2 | C3 | N2 | HN2 | 1.7° | 0.0° |
| H2 | C2 | C3 | N2 | 10.8° | 40.0° |
| C3 | N2 | N3 | HN2 | 180.0° | 180.0° |
| C3 | N2 | N3 | C4 | 177.0° | 180.0° |
| N2 | N3 | C4 | C5 | 177.7° | 180.0° |
| N2 | N3 | C4 | H4 | 2.3° | 0.1° |
| HN2 | N2 | N3 | C4 | 3.1° | 0.1° |
| O2 | C13 | C12 | C11 | 179.6° | 180.0° |
| O2 | C13 | C12 | C14 | 180.0° | 179.9° |
| O2 | C13 | C14 | C15 | 179.8° | 179.7° |
| O2 | C13 | C14 | H14 | 0.2° | 0.1° |
| HO2 | O2 | C13 | C12 | 180.0° | 89.9° |
| HO2 | O2 | C13 | C14 | 0.0° | 90.0° |
| N3 | C4 | C5 | H4 | 180.0° | 179.9° |
| N3 | C4 | C5 | C15 | 13.6° | 0.4° |
| N3 | C4 | C5 | C11 | 166.8° | 180.0° |
| C4 | C5 | C15 | C11 | 179.6° | 179.7° |
| C4 | C5 | C11 | C12 | 179.2° | 179.9° |
| C4 | C5 | C11 | H11 | 0.8° | 0.1° |
| C4 | C5 | C15 | C14 | 179.4° | 179.8° |
| C4 | C5 | C15 | H15 | 0.6° | 0.1° |
| H4 | C4 | C5 | C15 | 166.4° | 179.7° |
| H4 | C4 | C5 | C11 | 13.2° | 0.0° |
| C15 | C5 | C11 | C12 | 0.5° | 0.3° |
| C15 | C5 | C11 | H11 | 179.5° | 179.7° |
| C5 | C15 | C14 | C13 | 0.1° | 0.5° |
| C5 | C15 | C14 | H15 | 180.0° | 179.7° |
| C5 | C15 | C14 | H14 | 179.9° | 179.6° |
| C5 | C11 | C12 | H11 | 180.0° | 180.0° |
| C5 | C11 | C12 | C13 | 0.6° | 0.1° |
| C11 | C5 | C15 | C14 | 0.3° | 0.6° |
| C11 | C5 | C15 | H15 | 179.8° | 179.8° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.8° | 0.0° |
| C6 | C7 | C8 | H8 | 179.2° | 179.9° |
| H6 | C6 | C7 | C8 | 179.0° | 180.0° |
| H6 | C6 | C7 | H7 | 1.0° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.6° | 0.2° |
| C7 | C8 | C9 | H9 | 179.4° | 180.0° |
| H7 | C7 | C8 | C9 | 179.2° | 180.0° |
| H7 | C7 | C8 | H8 | 0.8° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C8 | C9 | C10 | H10 | 179.4° | 179.7° |
| H8 | C8 | C9 | C10 | 179.4° | 179.9° |
| H8 | C8 | C9 | H9 | 0.6° | 0.1° |
| H9 | C9 | C10 | H10 | 0.6° | 0.1° |
| C11 | C12 | C13 | C14 | 0.4° | 0.1° |
| H11 | C11 | C12 | C13 | 179.4° | 179.9° |
| C12 | C13 | C14 | C15 | 0.2° | 0.2° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C13 | C14 | C15 | H15 | 179.9° | 179.8° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
