BSI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | HC1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C3 | C7 | sing | 1.51Å | 1.48Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | N8 | sing | 1.47Å | 1.48Å | |
| C7 | HC71 | sing | 1.09Å | 1.11Å | |
| C7 | HC72 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | N8 | sing | 1.47Å | 1.49Å | |
| C9 | C43 | sing | 1.51Å | 1.52Å | |
| C9 | HC9 | sing | 1.09Å | 1.12Å | |
| C10 | C4 | sing | 1.51Å | 1.51Å | |
| C10 | HC01 | sing | 1.09Å | 1.11Å | |
| C10 | HC02 | sing | 1.09Å | 1.11Å | |
| C16 | C21 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | S15 | sing | 1.76Å | 1.78Å | |
| C16 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.45Å | Aromatic |
| C19 | C22 | sing | 1.48Å | 1.48Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | HC20 | sing | 1.08Å | 1.10Å | |
| C21 | HC21 | sing | 1.08Å | 1.10Å | |
| C22 | C27 | doub | 1.39Å | 1.43Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.43Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.42Å | Aromatic |
| C24 | HC24 | sing | 1.08Å | 1.10Å | |
| C27 | C26 | sing | 1.38Å | 1.42Å | Aromatic |
| C27 | HC27 | sing | 1.08Å | 1.10Å | |
| O28 | S15 | doub | 1.42Å | 1.45Å | |
| C4 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| N8 | S15 | sing | 1.66Å | 1.60Å | |
| S15 | O29 | doub | 1.42Å | 1.43Å | |
| C17 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | HC17 | sing | 1.08Å | 1.10Å | |
| C18 | HC18 | sing | 1.08Å | 1.10Å | |
| C23 | HC23 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | doub | 1.38Å | 1.42Å | Aromatic |
| C25 | HC25 | sing | 1.08Å | 1.10Å | |
| C26 | HC26 | sing | 1.08Å | 1.10Å | |
| C43 | O45 | doub | 1.21Å | 1.25Å | |
| C43 | O46 | sing | 1.34Å | 1.26Å | |
| O46 | HO46 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.4° | 119.7° |
| C2 | C1 | HC1 | 120.0° | 120.1° |
| C1 | C2 | C3 | 119.6° | 120.5° |
| C1 | C2 | HC2 | 120.8° | 119.7° |
| C6 | C1 | HC1 | 119.6° | 120.2° |
| C1 | C6 | C5 | 120.6° | 119.8° |
| C1 | C6 | HC6 | 119.5° | 120.1° |
| C3 | C2 | HC2 | 119.7° | 119.8° |
| C2 | C3 | C7 | 117.3° | 117.8° |
| C2 | C3 | C4 | 120.5° | 119.9° |
| C7 | C3 | C4 | 122.2° | 122.4° |
| C3 | C7 | N8 | 111.6° | 109.7° |
| C3 | C7 | HC71 | 111.5° | 109.5° |
| C3 | C7 | HC72 | 111.5° | 109.5° |
| C3 | C4 | C10 | 122.2° | 122.9° |
| C3 | C4 | C5 | 120.0° | 119.5° |
| N8 | C7 | HC71 | 111.4° | 109.4° |
| N8 | C7 | HC72 | 111.4° | 109.5° |
| C7 | N8 | C9 | 122.1° | 117.4° |
| C7 | N8 | S15 | 116.5° | 121.3° |
| HC71 | C7 | HC72 | 98.9° | 109.4° |
| C10 | C9 | N8 | 108.3° | 108.0° |
| C10 | C9 | C43 | 109.8° | 109.7° |
| C10 | C9 | HC9 | 110.8° | 109.8° |
| C9 | C10 | C4 | 109.3° | 110.8° |
| C9 | C10 | HC01 | 112.2° | 109.2° |
| C9 | C10 | HC02 | 112.2° | 109.2° |
| N8 | C9 | C43 | 111.7° | 109.8° |
| N8 | C9 | HC9 | 108.9° | 109.8° |
| C9 | N8 | S15 | 118.9° | 121.3° |
| C43 | C9 | HC9 | 107.3° | 109.7° |
| C9 | C43 | O45 | 120.4° | 120.0° |
| C9 | C43 | O46 | 120.4° | 120.0° |
| C4 | C10 | HC01 | 112.3° | 109.2° |
| C4 | C10 | HC02 | 112.3° | 109.2° |
| C10 | C4 | C5 | 117.7° | 117.6° |
| HC01 | C10 | HC02 | 98.2° | 109.2° |
| C21 | C16 | S15 | 117.4° | 119.9° |
| C21 | C16 | C17 | 121.7° | 120.2° |
| C16 | C21 | C20 | 116.5° | 120.2° |
| C16 | C21 | HC21 | 122.0° | 119.9° |
| S15 | C16 | C17 | 120.9° | 119.9° |
| C16 | S15 | O28 | 105.4° | 105.8° |
| C16 | S15 | N8 | 107.4° | 107.4° |
| C16 | S15 | O29 | 107.8° | 105.8° |
| C16 | C17 | C18 | 120.6° | 120.1° |
| C16 | C17 | HC17 | 120.0° | 119.9° |
| C20 | C19 | C22 | 120.1° | 120.1° |
| C20 | C19 | C18 | 118.0° | 119.7° |
| C19 | C20 | C21 | 123.5° | 119.9° |
| C19 | C20 | HC20 | 119.5° | 120.1° |
| C22 | C19 | C18 | 121.8° | 120.1° |
| C19 | C22 | C27 | 119.6° | 120.1° |
| C19 | C22 | C23 | 119.9° | 120.1° |
| C19 | C18 | C17 | 119.4° | 119.9° |
| C19 | C18 | HC18 | 120.4° | 120.1° |
| C21 | C20 | HC20 | 117.0° | 120.1° |
| C20 | C21 | HC21 | 121.5° | 119.9° |
| C27 | C22 | C23 | 120.5° | 119.8° |
| C22 | C27 | C26 | 120.5° | 119.9° |
| C22 | C27 | HC27 | 120.3° | 120.1° |
| C22 | C23 | C24 | 118.7° | 119.8° |
| C22 | C23 | HC23 | 120.1° | 120.1° |
| C23 | C24 | C25 | 120.9° | 120.2° |
| C23 | C24 | HC24 | 119.9° | 119.9° |
| C24 | C23 | HC23 | 121.2° | 120.1° |
| C25 | C24 | HC24 | 119.2° | 119.9° |
| C24 | C25 | C26 | 119.9° | 120.2° |
| C24 | C25 | HC25 | 120.0° | 119.9° |
| C26 | C27 | HC27 | 119.2° | 120.1° |
| C27 | C26 | C25 | 119.5° | 120.2° |
| C27 | C26 | HC26 | 120.1° | 120.0° |
| O28 | S15 | N8 | 107.7° | 105.7° |
| O28 | S15 | O29 | 120.1° | 125.3° |
| C4 | C5 | C6 | 118.9° | 120.6° |
| C4 | C5 | HC5 | 120.9° | 119.7° |
| C6 | C5 | HC5 | 120.2° | 119.8° |
| C5 | C6 | HC6 | 119.9° | 120.0° |
| N8 | S15 | O29 | 107.8° | 105.8° |
| C18 | C17 | HC17 | 119.3° | 119.9° |
| C17 | C18 | HC18 | 120.2° | 120.0° |
| C26 | C25 | HC25 | 120.2° | 119.9° |
| C25 | C26 | HC26 | 120.4° | 119.9° |
| O45 | C43 | O46 | 119.2° | 120.0° |
| C43 | O46 | HO46 | 120.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | HC1 | 180.0° | 180.0° |
| C1 | C2 | C3 | HC2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C7 | 177.7° | 178.9° |
| C1 | C2 | C3 | C4 | 0.6° | 0.5° |
| C2 | C1 | C6 | C5 | 0.9° | 0.2° |
| C2 | C1 | C6 | HC6 | 179.1° | 179.7° |
| C6 | C1 | C2 | C3 | 0.9° | 0.1° |
| C6 | C1 | C2 | HC2 | 179.2° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.1° |
| C1 | C6 | C5 | HC6 | 179.9° | 180.0° |
| C1 | C6 | C5 | HC5 | 179.5° | 180.0° |
| HC1 | C1 | C2 | C3 | 179.1° | 179.9° |
| HC1 | C1 | C2 | HC2 | 0.9° | 0.1° |
| HC1 | C1 | C6 | C5 | 179.1° | 179.8° |
| HC1 | C1 | C6 | HC6 | 0.9° | 0.2° |
| C2 | C3 | C7 | C4 | 178.2° | 179.4° |
| C2 | C3 | C7 | N8 | 173.3° | 169.2° |
| C2 | C3 | C7 | HC71 | 61.5° | 70.8° |
| C2 | C3 | C7 | HC72 | 48.0° | 49.1° |
| C2 | C3 | C4 | C10 | 178.0° | 179.2° |
| C2 | C3 | C4 | C5 | 2.0° | 0.7° |
| HC2 | C2 | C3 | C7 | 2.4° | 1.1° |
| HC2 | C2 | C3 | C4 | 179.4° | 179.5° |
| C3 | C7 | N8 | HC71 | 125.3° | 120.1° |
| C3 | C7 | N8 | HC72 | 125.3° | 120.1° |
| C3 | C7 | HC71 | HC72 | 117.4° | 119.9° |
| C3 | C7 | N8 | C9 | 21.6° | 44.3° |
| C7 | C3 | C4 | C10 | 3.8° | 1.4° |
| C7 | C3 | C4 | C5 | 176.2° | 178.7° |
| C3 | C7 | N8 | S15 | 176.4° | 135.6° |
| C4 | C3 | C7 | N8 | 8.5° | 11.4° |
| C4 | C3 | C7 | HC71 | 116.8° | 108.6° |
| C4 | C3 | C7 | HC72 | 133.7° | 131.6° |
| C3 | C4 | C10 | C9 | 28.1° | 20.1° |
| C3 | C4 | C10 | C5 | 179.9° | 179.9° |
| C3 | C4 | C10 | HC01 | 97.1° | 140.4° |
| C3 | C4 | C10 | HC02 | 153.4° | 100.2° |
| C3 | C4 | C5 | C6 | 2.0° | 0.4° |
| C3 | C4 | C5 | HC5 | 178.1° | 179.6° |
| N8 | C7 | HC71 | HC72 | 117.3° | 119.9° |
| C7 | N8 | C9 | C10 | 53.2° | 64.2° |
| C7 | N8 | C9 | S15 | 161.5° | 179.9° |
| C7 | N8 | C9 | C43 | 67.8° | 176.2° |
| C7 | N8 | C9 | HC9 | 173.8° | 55.5° |
| C7 | N8 | S15 | C16 | 89.8° | 85.6° |
| C7 | N8 | S15 | O28 | 23.3° | 161.8° |
| C7 | N8 | S15 | O29 | 154.3° | 27.0° |
| HC71 | C7 | N8 | C9 | 146.9° | 75.8° |
| HC71 | C7 | N8 | S15 | 51.1° | 104.3° |
| HC72 | C7 | N8 | C9 | 103.7° | 164.4° |
| HC72 | C7 | N8 | S15 | 58.3° | 15.5° |
| C10 | C9 | N8 | C43 | 121.0° | 119.6° |
| C10 | C9 | N8 | HC9 | 120.6° | 119.7° |
| C10 | C9 | C43 | HC9 | 120.6° | 120.7° |
| C9 | C10 | C4 | HC01 | 125.2° | 120.3° |
| C9 | C10 | C4 | HC02 | 125.2° | 120.3° |
| C9 | C10 | HC01 | HC02 | 118.1° | 119.3° |
| C9 | C10 | C4 | C5 | 151.9° | 160.0° |
| C10 | C9 | N8 | S15 | 145.2° | 115.7° |
| C10 | C9 | C43 | O45 | 91.1° | 43.3° |
| C10 | C9 | C43 | O46 | 86.8° | 136.8° |
| N8 | C9 | C43 | HC9 | 119.3° | 120.7° |
| N8 | C9 | C10 | C4 | 51.9° | 47.4° |
| N8 | C9 | C10 | HC01 | 73.4° | 167.8° |
| N8 | C9 | C10 | HC02 | 177.1° | 72.9° |
| C9 | N8 | S15 | C16 | 72.8° | 94.2° |
| C9 | N8 | S15 | O28 | 174.1° | 18.4° |
| C9 | N8 | S15 | O29 | 43.2° | 153.1° |
| N8 | C9 | C43 | O45 | 148.7° | 75.2° |
| N8 | C9 | C43 | O46 | 33.4° | 104.7° |
| C43 | C9 | C10 | C4 | 70.3° | 167.1° |
| C43 | C9 | C10 | HC01 | 164.5° | 72.5° |
| C43 | C9 | C10 | HC02 | 55.0° | 46.8° |
| C43 | C9 | N8 | S15 | 93.7° | 3.9° |
| C9 | C43 | O45 | O46 | 177.9° | 179.9° |
| C9 | C43 | O46 | HO46 | 180.0° | 180.0° |
| HC9 | C9 | C10 | C4 | 171.3° | 72.2° |
| HC9 | C9 | C10 | HC01 | 46.0° | 48.1° |
| HC9 | C9 | C10 | HC02 | 63.4° | 167.5° |
| HC9 | C9 | N8 | S15 | 24.6° | 124.6° |
| HC9 | C9 | C43 | O45 | 29.4° | 164.0° |
| HC9 | C9 | C43 | O46 | 152.7° | 16.0° |
| C4 | C10 | HC01 | HC02 | 118.2° | 119.4° |
| C10 | C4 | C5 | C6 | 178.1° | 179.6° |
| C10 | C4 | C5 | HC5 | 1.9° | 0.5° |
| HC01 | C10 | C4 | C5 | 82.8° | 39.6° |
| HC02 | C10 | C4 | C5 | 26.7° | 79.7° |
| C21 | C16 | S15 | C17 | 176.3° | 179.6° |
| C16 | C21 | C20 | C19 | 0.9° | 0.1° |
| C16 | C21 | C20 | HC21 | 180.0° | 179.9° |
| C16 | C21 | C20 | HC20 | 179.1° | 179.9° |
| C21 | C16 | S15 | O28 | 36.5° | 22.5° |
| C21 | C16 | S15 | N8 | 78.2° | 90.1° |
| C21 | C16 | S15 | O29 | 165.9° | 157.3° |
| C21 | C16 | C17 | C18 | 4.4° | 0.6° |
| C21 | C16 | C17 | HC17 | 175.6° | 180.0° |
| S15 | C16 | C21 | C20 | 171.2° | 180.0° |
| S15 | C16 | C21 | HC21 | 8.8° | 0.2° |
| C16 | S15 | O28 | N8 | 114.5° | 113.7° |
| C16 | S15 | O28 | O29 | 121.7° | 123.2° |
| C16 | S15 | N8 | O29 | 115.9° | 112.7° |
| S15 | C16 | C17 | C18 | 171.8° | 179.8° |
| S15 | C16 | C17 | HC17 | 8.2° | 0.4° |
| C16 | C17 | C18 | C19 | 0.9° | 0.6° |
| C17 | C16 | C21 | C20 | 5.1° | 0.4° |
| C17 | C16 | C21 | HC21 | 174.9° | 179.8° |
| C17 | C16 | S15 | O28 | 139.8° | 157.1° |
| C17 | C16 | S15 | N8 | 105.5° | 90.3° |
| C17 | C16 | S15 | O29 | 10.4° | 22.3° |
| C16 | C17 | C18 | HC17 | 180.0° | 179.4° |
| C16 | C17 | C18 | HC18 | 179.1° | 179.7° |
| C20 | C19 | C22 | C18 | 175.6° | 179.9° |
| C19 | C20 | C21 | HC20 | 180.0° | 179.9° |
| C19 | C20 | C21 | HC21 | 179.1° | 180.0° |
| C20 | C19 | C22 | C27 | 27.4° | 140.3° |
| C20 | C19 | C22 | C23 | 150.8° | 39.9° |
| C20 | C19 | C18 | C17 | 4.9° | 0.3° |
| C20 | C19 | C18 | HC18 | 175.1° | 180.0° |
| C22 | C19 | C20 | C21 | 171.6° | 180.0° |
| C22 | C19 | C20 | HC20 | 8.4° | 0.0° |
| C19 | C22 | C27 | C23 | 178.2° | 179.8° |
| C19 | C22 | C23 | C24 | 178.9° | 179.7° |
| C19 | C22 | C27 | C26 | 178.7° | 180.0° |
| C19 | C22 | C27 | HC27 | 1.3° | 0.0° |
| C22 | C19 | C18 | C17 | 170.8° | 179.8° |
| C22 | C19 | C18 | HC18 | 9.3° | 0.0° |
| C19 | C22 | C23 | HC23 | 1.1° | 0.2° |
| C18 | C19 | C20 | C21 | 4.1° | 0.1° |
| C18 | C19 | C20 | HC20 | 175.9° | 180.0° |
| C18 | C19 | C22 | C27 | 157.0° | 39.8° |
| C18 | C19 | C22 | C23 | 24.8° | 140.0° |
| C19 | C18 | C17 | HC18 | 180.0° | 179.7° |
| C19 | C18 | C17 | HC17 | 179.1° | 180.0° |
| HC20 | C20 | C21 | HC21 | 0.9° | 0.1° |
| C27 | C22 | C23 | C24 | 0.7° | 0.5° |
| C22 | C27 | C26 | HC27 | 180.0° | 180.0° |
| C27 | C22 | C23 | HC23 | 179.3° | 180.0° |
| C22 | C27 | C26 | C25 | 0.0° | 0.0° |
| C22 | C27 | C26 | HC26 | 180.0° | 179.9° |
| C22 | C23 | C24 | HC23 | 180.0° | 179.5° |
| C22 | C23 | C24 | C25 | 0.3° | 0.6° |
| C22 | C23 | C24 | HC24 | 179.7° | 179.7° |
| C23 | C22 | C27 | C26 | 0.6° | 0.2° |
| C23 | C22 | C27 | HC27 | 179.4° | 179.8° |
| C23 | C24 | C25 | HC24 | 180.0° | 179.7° |
| C23 | C24 | C25 | C26 | 0.2° | 0.4° |
| C23 | C24 | C25 | HC25 | 179.8° | 179.8° |
| C24 | C25 | C26 | C27 | 0.4° | 0.1° |
| C25 | C24 | C23 | HC23 | 179.7° | 179.9° |
| C24 | C25 | C26 | HC25 | 180.0° | 179.9° |
| C24 | C25 | C26 | HC26 | 179.6° | 180.0° |
| HC24 | C24 | C23 | HC23 | 0.3° | 0.2° |
| HC24 | C24 | C25 | C26 | 179.8° | 179.9° |
| HC24 | C24 | C25 | HC25 | 0.2° | 0.1° |
| C27 | C26 | C25 | HC26 | 180.0° | 180.0° |
| C27 | C26 | C25 | HC25 | 179.7° | 179.9° |
| HC27 | C27 | C26 | C25 | 180.0° | 180.0° |
| HC27 | C27 | C26 | HC26 | 0.0° | 0.0° |
| O28 | S15 | N8 | O29 | 130.9° | 134.7° |
| C4 | C5 | C6 | HC5 | 180.0° | 179.9° |
| C4 | C5 | C6 | HC6 | 179.4° | 179.9° |
| HC5 | C5 | C6 | HC6 | 0.5° | 0.1° |
| HC17 | C17 | C18 | HC18 | 0.9° | 0.3° |
| HC25 | C25 | C26 | HC26 | 0.4° | 0.1° |
| O45 | C43 | O46 | HO46 | 2.1° | 0.0° |
