B0R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.47Å | 1.40Å | Aromatic |
| N9 | C2 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | N3 | sing | 1.34Å | 1.35Å | Aromatic |
| N3 | C4 | doub | 1.31Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.37Å | 1.42Å | Aromatic |
| C5 | N10 | sing | 1.40Å | 1.43Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O28 | C7 | sing | 1.36Å | 1.36Å | |
| N8 | C7 | sing | 1.34Å | 1.36Å | Aromatic |
| N8 | N9 | sing | 1.40Å | 1.38Å | Aromatic |
| N10 | C11 | sing | 1.35Å | 1.35Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C12 | C11 | sing | 1.48Å | 1.49Å | |
| C11 | O13 | doub | 1.22Å | 1.23Å | |
| C18 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | F20 | sing | 1.35Å | 1.36Å | |
| C16 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | N21 | sing | 1.40Å | 1.33Å | |
| C17 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| F19 | C18 | sing | 1.35Å | 1.36Å | |
| N21 | S22 | sing | 1.66Å | 1.70Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| O26 | S22 | doub | 1.42Å | 1.47Å | |
| C23 | S22 | sing | 1.81Å | 1.83Å | |
| S22 | O27 | doub | 1.42Å | 1.47Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| O28 | C29 | sing | 1.43Å | 1.42Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C1 | C6 | 130.1° | 135.0° |
| C7 | C1 | C2 | 106.9° | 106.4° |
| C1 | C7 | O28 | 130.8° | 126.2° |
| C1 | C7 | N8 | 107.1° | 107.7° |
| C6 | C1 | C2 | 123.0° | 118.6° |
| C1 | C6 | C5 | 115.2° | 118.1° |
| C1 | C6 | H6 | 122.4° | 120.9° |
| C1 | C2 | N9 | 108.1° | 106.7° |
| C1 | C2 | N3 | 120.8° | 119.1° |
| N9 | C2 | N3 | 131.2° | 134.3° |
| C2 | N9 | N8 | 108.4° | 109.3° |
| C2 | N3 | C4 | 118.5° | 121.3° |
| N3 | C4 | C5 | 123.2° | 122.5° |
| N3 | C4 | H4 | 118.4° | 118.8° |
| C5 | C4 | H4 | 118.4° | 118.8° |
| C4 | C5 | C6 | 119.4° | 120.6° |
| C4 | C5 | N10 | 117.6° | 119.8° |
| C6 | C5 | N10 | 122.9° | 119.7° |
| C5 | C6 | H6 | 122.4° | 121.0° |
| C5 | N10 | C11 | 130.9° | 120.0° |
| C5 | N10 | HN10 | 114.5° | 120.1° |
| O28 | C7 | N8 | 122.1° | 126.2° |
| C7 | O28 | C29 | 118.7° | 117.0° |
| C7 | N8 | N9 | 109.5° | 110.0° |
| C7 | N8 | HN8 | 125.3° | 125.0° |
| N9 | N8 | HN8 | 125.3° | 125.0° |
| C11 | N10 | HN10 | 114.6° | 120.0° |
| N10 | C11 | C12 | 113.7° | 120.0° |
| N10 | C11 | O13 | 126.1° | 120.0° |
| C12 | C11 | O13 | 120.1° | 120.0° |
| C11 | C12 | C18 | 124.7° | 120.2° |
| C11 | C12 | C14 | 114.8° | 120.2° |
| C18 | C12 | C14 | 120.5° | 119.7° |
| C12 | C18 | C17 | 119.6° | 120.0° |
| C12 | C18 | F19 | 120.8° | 120.0° |
| C12 | C14 | C15 | 119.8° | 119.7° |
| C12 | C14 | F20 | 119.4° | 120.1° |
| C15 | C14 | F20 | 120.8° | 120.1° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C14 | C15 | N21 | 118.0° | 120.0° |
| C16 | C15 | N21 | 121.8° | 120.0° |
| C15 | C16 | C17 | 119.9° | 120.3° |
| C15 | C16 | H16 | 120.0° | 119.8° |
| C15 | N21 | S22 | 127.5° | 120.0° |
| C15 | N21 | HN21 | 103.9° | 120.0° |
| C17 | C16 | H16 | 120.0° | 119.9° |
| C16 | C17 | C18 | 120.0° | 120.2° |
| C16 | C17 | H17 | 120.0° | 119.9° |
| C18 | C17 | H17 | 120.0° | 119.9° |
| C17 | C18 | F19 | 119.6° | 120.0° |
| S22 | N21 | HN21 | 103.8° | 120.1° |
| N21 | S22 | O26 | 106.2° | 104.2° |
| N21 | S22 | C23 | 100.4° | 104.4° |
| N21 | S22 | O27 | 106.0° | 104.3° |
| O26 | S22 | C23 | 109.3° | 110.6° |
| O26 | S22 | O27 | 123.5° | 121.0° |
| C23 | S22 | O27 | 108.9° | 110.5° |
| S22 | C23 | C24 | 113.1° | 109.4° |
| S22 | C23 | H23 | 108.3° | 109.5° |
| S22 | C23 | H23A | 108.3° | 109.5° |
| C24 | C23 | H23 | 108.3° | 109.5° |
| C24 | C23 | H23A | 108.3° | 109.4° |
| C23 | C24 | C25 | 111.6° | 109.5° |
| C23 | C24 | H24 | 108.7° | 109.5° |
| C23 | C24 | H24A | 108.8° | 109.5° |
| H23 | C23 | H23A | 110.6° | 109.5° |
| C25 | C24 | H24 | 108.8° | 109.5° |
| C25 | C24 | H24A | 108.8° | 109.5° |
| C24 | C25 | H25 | 109.5° | 109.4° |
| C24 | C25 | H25A | 109.5° | 109.4° |
| C24 | C25 | H25B | 109.5° | 109.4° |
| H24 | C24 | H24A | 110.2° | 109.5° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| H25 | C25 | H25B | 109.5° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.5° |
| O28 | C29 | H29 | 109.5° | 109.5° |
| O28 | C29 | H29A | 109.5° | 109.5° |
| O28 | C29 | H29B | 109.5° | 109.5° |
| H29 | C29 | H29A | 109.4° | 109.4° |
| H29 | C29 | H29B | 109.4° | 109.4° |
| H29A | C29 | H29B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C1 | C6 | C2 | 179.9° | 179.6° |
| C7 | C1 | C2 | N9 | 0.1° | 0.3° |
| C7 | C1 | C2 | N3 | 179.9° | 179.7° |
| C7 | C1 | C6 | C5 | 179.9° | 179.6° |
| C7 | C1 | C6 | H6 | 0.1° | 0.4° |
| C1 | C7 | O28 | N8 | 179.9° | 179.9° |
| C1 | C7 | N8 | N9 | 0.1° | 0.3° |
| C1 | C7 | O28 | C29 | 103.5° | 179.9° |
| C1 | C7 | N8 | HN8 | 179.9° | 179.9° |
| C6 | C1 | C2 | N9 | 180.0° | 180.0° |
| C6 | C1 | C2 | N3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | N10 | 179.6° | 180.0° |
| C6 | C1 | C7 | O28 | 0.0° | 0.1° |
| C6 | C1 | C7 | N8 | 179.9° | 180.0° |
| C1 | C2 | N9 | N3 | 179.9° | 179.9° |
| C1 | C2 | N3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C2 | C1 | C7 | O28 | 179.9° | 179.7° |
| C2 | C1 | C7 | N8 | 0.0° | 0.3° |
| C1 | C2 | N9 | N8 | 0.1° | 0.1° |
| N9 | C2 | N3 | C4 | 179.9° | 179.9° |
| C2 | N9 | N8 | C7 | 0.1° | 0.1° |
| C2 | N9 | N8 | HN8 | 179.9° | 179.9° |
| C2 | N3 | C4 | C5 | 0.3° | 0.0° |
| C2 | N3 | C4 | H4 | 179.7° | 179.9° |
| N3 | C2 | N9 | N8 | 179.8° | 179.8° |
| N3 | C4 | C5 | H4 | 180.0° | 179.9° |
| N3 | C4 | C5 | C6 | 0.3° | 0.0° |
| N3 | C4 | C5 | N10 | 179.7° | 180.0° |
| C4 | C5 | C6 | N10 | 179.4° | 179.9° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C4 | C5 | N10 | C11 | 140.9° | 33.7° |
| C4 | C5 | N10 | HN10 | 39.1° | 146.3° |
| H4 | C4 | C5 | C6 | 179.7° | 179.9° |
| H4 | C4 | C5 | N10 | 0.3° | 0.1° |
| C6 | C5 | N10 | C11 | 38.5° | 146.3° |
| C6 | C5 | N10 | HN10 | 141.5° | 33.7° |
| N10 | C5 | C6 | H6 | 0.4° | 0.0° |
| C5 | N10 | C11 | HN10 | 180.0° | 180.0° |
| C5 | N10 | C11 | C12 | 177.6° | 174.7° |
| C5 | N10 | C11 | O13 | 1.8° | 5.3° |
| O28 | C7 | N8 | N9 | 180.0° | 179.8° |
| C7 | O28 | C29 | H29 | 180.0° | 60.0° |
| C7 | O28 | C29 | H29A | 60.0° | 180.0° |
| C7 | O28 | C29 | H29B | 60.0° | 60.0° |
| O28 | C7 | N8 | HN8 | 0.0° | 0.0° |
| C7 | N8 | N9 | HN8 | 180.0° | 179.8° |
| N8 | C7 | O28 | C29 | 76.4° | 0.0° |
| N10 | C11 | C12 | O13 | 176.1° | 180.0° |
| N10 | C11 | C12 | C18 | 56.6° | 89.8° |
| N10 | C11 | C12 | C14 | 121.4° | 90.0° |
| HN10 | N10 | C11 | C12 | 2.4° | 5.3° |
| HN10 | N10 | C11 | O13 | 178.2° | 174.7° |
| C11 | C12 | C18 | C14 | 177.9° | 179.8° |
| C11 | C12 | C14 | C15 | 178.7° | 180.0° |
| C11 | C12 | C14 | F20 | 1.5° | 0.0° |
| C11 | C12 | C18 | C17 | 178.5° | 179.7° |
| C11 | C12 | C18 | F19 | 1.9° | 0.0° |
| O13 | C11 | C12 | C18 | 127.3° | 90.2° |
| O13 | C11 | C12 | C14 | 54.7° | 89.9° |
| C18 | C12 | C14 | C15 | 0.6° | 0.2° |
| C18 | C12 | C14 | F20 | 179.6° | 179.8° |
| C12 | C18 | C17 | C16 | 0.3° | 0.5° |
| C12 | C18 | C17 | F19 | 179.6° | 179.8° |
| C12 | C18 | C17 | H17 | 179.7° | 179.8° |
| C12 | C14 | C15 | F20 | 179.8° | 180.0° |
| C12 | C14 | C15 | C16 | 0.2° | 0.0° |
| C12 | C14 | C15 | N21 | 180.0° | 180.0° |
| C14 | C12 | C18 | C17 | 0.6° | 0.5° |
| C14 | C12 | C18 | F19 | 179.8° | 179.8° |
| C14 | C15 | C16 | N21 | 179.7° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C14 | C15 | N21 | S22 | 178.4° | 144.5° |
| C14 | C15 | N21 | HN21 | 61.6° | 35.5° |
| F20 | C14 | C15 | C16 | 180.0° | 180.0° |
| F20 | C14 | C15 | N21 | 0.2° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.3° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C16 | C15 | N21 | S22 | 1.3° | 35.5° |
| C16 | C15 | N21 | HN21 | 118.7° | 144.5° |
| N21 | C15 | C16 | C17 | 179.7° | 180.0° |
| N21 | C15 | C16 | H16 | 0.3° | 0.0° |
| C15 | N21 | S22 | HN21 | 120.0° | 180.0° |
| C15 | N21 | S22 | O26 | 46.9° | 176.1° |
| C15 | N21 | S22 | C23 | 66.9° | 60.0° |
| C15 | N21 | S22 | O27 | 179.8° | 56.1° |
| C16 | C17 | C18 | H17 | 180.0° | 179.7° |
| C16 | C17 | C18 | F19 | 179.9° | 179.7° |
| H16 | C16 | C17 | C18 | 180.0° | 179.7° |
| H16 | C16 | C17 | H17 | 0.0° | 0.0° |
| H17 | C17 | C18 | F19 | 0.1° | 0.0° |
| N21 | S22 | O26 | C23 | 107.5° | 111.7° |
| N21 | S22 | O26 | O27 | 122.4° | 116.7° |
| N21 | S22 | C23 | O27 | 111.1° | 111.6° |
| N21 | S22 | C23 | C24 | 47.6° | 180.0° |
| N21 | S22 | C23 | H23 | 72.4° | 60.0° |
| N21 | S22 | C23 | H23A | 167.6° | 60.0° |
| HN21 | N21 | S22 | O26 | 73.1° | 3.9° |
| HN21 | N21 | S22 | C23 | 173.1° | 120.0° |
| HN21 | N21 | S22 | O27 | 59.8° | 123.9° |
| O26 | S22 | C23 | O27 | 137.6° | 136.8° |
| O26 | S22 | C23 | C24 | 158.9° | 68.4° |
| O26 | S22 | C23 | H23 | 38.9° | 171.6° |
| O26 | S22 | C23 | H23A | 81.0° | 51.6° |
| S22 | C23 | C24 | H23 | 120.0° | 120.0° |
| S22 | C23 | C24 | H23A | 120.0° | 120.0° |
| S22 | C23 | H23 | H23A | 118.5° | 120.0° |
| S22 | C23 | C24 | C25 | 90.7° | 180.0° |
| S22 | C23 | C24 | H24 | 29.3° | 60.0° |
| S22 | C23 | C24 | H24A | 149.3° | 60.0° |
| O27 | S22 | C23 | C24 | 63.5° | 68.4° |
| O27 | S22 | C23 | H23 | 176.5° | 51.6° |
| O27 | S22 | C23 | H23A | 56.6° | 171.6° |
| C24 | C23 | H23 | H23A | 118.6° | 120.0° |
| C23 | C24 | C25 | H24 | 120.0° | 120.0° |
| C23 | C24 | C25 | H24A | 120.0° | 120.0° |
| C23 | C24 | H24 | H24A | 119.1° | 120.0° |
| C23 | C24 | C25 | H25 | 180.0° | 180.0° |
| C23 | C24 | C25 | H25A | 60.0° | 60.0° |
| C23 | C24 | C25 | H25B | 60.0° | 60.0° |
| H23 | C23 | C24 | C25 | 149.3° | 60.0° |
| H23 | C23 | C24 | H24 | 90.7° | 180.0° |
| H23 | C23 | C24 | H24A | 29.3° | 60.0° |
| H23A | C23 | C24 | C25 | 29.3° | 60.0° |
| H23A | C23 | C24 | H24 | 149.3° | 60.0° |
| H23A | C23 | C24 | H24A | 90.7° | 180.0° |
| C25 | C24 | H24 | H24A | 119.1° | 120.0° |
| C24 | C25 | H25 | H25A | 120.0° | 120.0° |
| C24 | C25 | H25 | H25B | 120.0° | 119.9° |
| C24 | C25 | H25A | H25B | 120.0° | 120.0° |
| H24 | C24 | C25 | H25 | 60.0° | 60.0° |
| H24 | C24 | C25 | H25A | 180.0° | 180.0° |
| H24 | C24 | C25 | H25B | 60.0° | 60.0° |
| H24A | C24 | C25 | H25 | 60.0° | 60.0° |
| H24A | C24 | C25 | H25A | 60.0° | 60.0° |
| H24A | C24 | C25 | H25B | 180.0° | 180.0° |
| H25 | C25 | H25A | H25B | 120.0° | 120.1° |
| O28 | C29 | H29 | H29A | 120.0° | 120.0° |
| O28 | C29 | H29 | H29B | 120.0° | 120.1° |
| O28 | C29 | H29A | H29B | 120.0° | 120.1° |
| H29 | C29 | H29A | H29B | 120.0° | 119.9° |
