2BL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C5 | sing | 1.53Å | 1.53Å | |
| C2 | HA | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.51Å | 1.48Å | |
| C3 | N1 | sing | 1.46Å | 1.47Å | |
| C3 | HB | sing | 1.09Å | 1.10Å | |
| C4 | O1 | doub | 1.21Å | 1.25Å | |
| C4 | O2 | sing | 1.34Å | 1.27Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | HD1 | sing | 1.09Å | 1.10Å | |
| C5 | HD2 | sing | 1.09Å | 1.10Å | |
| C6 | HE1 | sing | 1.09Å | 1.10Å | |
| C6 | HE2 | sing | 1.09Å | 1.10Å | |
| C6 | HE3 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | doub | 1.38Å | 1.35Å | Aromatic |
| C7 | C9 | sing | 1.38Å | 1.36Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.71Å | |
| C8 | C10 | sing | 1.38Å | 1.44Å | Aromatic |
| C8 | HG1 | sing | 1.08Å | 1.08Å | |
| C9 | C11 | doub | 1.38Å | 1.44Å | Aromatic |
| C9 | HG2 | sing | 1.08Å | 1.08Å | |
| C10 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | HH1 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | HH2 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.51Å | 1.47Å | |
| C13 | HJ1 | sing | 1.09Å | 1.10Å | |
| C13 | HJ2 | sing | 1.09Å | 1.10Å | |
| C13 | HJ3 | sing | 1.09Å | 1.10Å | |
| O2 | HOB | sing | 0.97Å | 0.95Å | |
| O3 | S1 | doub | 1.42Å | 1.44Å | |
| O4 | S1 | doub | 1.42Å | 1.46Å | |
| S1 | N1 | sing | 1.66Å | 1.66Å | |
| C1 | O5 | doub | 1.21Å | 1.21Å | |
| C1 | O6 | sing | 1.34Å | 1.43Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| O6 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 108.0° | 109.5° |
| C1 | C2 | C5 | 106.5° | 109.5° |
| C1 | C2 | HA | 113.0° | 109.5° |
| C2 | C1 | O5 | 120.0° | 120.0° |
| C2 | C1 | O6 | 120.0° | 120.0° |
| C3 | C2 | C5 | 111.2° | 109.4° |
| C3 | C2 | HA | 108.3° | 109.5° |
| C2 | C3 | C4 | 112.4° | 109.5° |
| C2 | C3 | N1 | 113.0° | 109.5° |
| C2 | C3 | HB | 105.3° | 109.5° |
| C5 | C2 | HA | 109.8° | 109.5° |
| C2 | C5 | C6 | 109.7° | 109.4° |
| C2 | C5 | HD1 | 109.4° | 109.5° |
| C2 | C5 | HD2 | 109.4° | 109.5° |
| C4 | C3 | N1 | 110.9° | 109.5° |
| C4 | C3 | HB | 107.7° | 109.5° |
| C3 | C4 | O1 | 122.8° | 120.0° |
| C3 | C4 | O2 | 118.0° | 120.0° |
| N1 | C3 | HB | 107.1° | 109.4° |
| C3 | N1 | S1 | 119.7° | 120.0° |
| C3 | N1 | H16 | 106.2° | 119.9° |
| O1 | C4 | O2 | 119.1° | 120.0° |
| C4 | O2 | HOB | 109.5° | 117.0° |
| C6 | C5 | HD1 | 109.4° | 109.5° |
| C6 | C5 | HD2 | 109.4° | 109.4° |
| C5 | C6 | HE1 | 109.5° | 109.5° |
| C5 | C6 | HE2 | 109.5° | 109.5° |
| C5 | C6 | HE3 | 109.4° | 109.5° |
| HD1 | C5 | HD2 | 109.6° | 109.5° |
| HE1 | C6 | HE2 | 109.4° | 109.5° |
| HE1 | C6 | HE3 | 109.5° | 109.4° |
| HE2 | C6 | HE3 | 109.5° | 109.5° |
| C8 | C7 | C9 | 126.3° | 120.0° |
| C8 | C7 | S1 | 119.0° | 120.0° |
| C7 | C8 | C10 | 116.9° | 120.0° |
| C7 | C8 | HG1 | 121.5° | 119.9° |
| C9 | C7 | S1 | 114.7° | 120.0° |
| C7 | C9 | C11 | 118.7° | 120.0° |
| C7 | C9 | HG2 | 120.6° | 120.1° |
| C7 | S1 | O3 | 111.9° | 106.4° |
| C7 | S1 | O4 | 112.0° | 106.4° |
| C7 | S1 | N1 | 105.4° | 107.2° |
| C10 | C8 | HG1 | 121.5° | 120.0° |
| C8 | C10 | C12 | 116.6° | 120.0° |
| C8 | C10 | HH1 | 121.7° | 120.0° |
| C11 | C9 | HG2 | 120.7° | 120.0° |
| C9 | C11 | C12 | 114.0° | 120.0° |
| C9 | C11 | HH2 | 123.0° | 120.0° |
| C12 | C10 | HH1 | 121.7° | 120.0° |
| C10 | C12 | C11 | 127.3° | 120.0° |
| C10 | C12 | C13 | 116.9° | 119.9° |
| C12 | C11 | HH2 | 123.0° | 120.0° |
| C11 | C12 | C13 | 115.6° | 120.0° |
| C12 | C13 | HJ1 | 109.5° | 109.5° |
| C12 | C13 | HJ2 | 109.5° | 109.4° |
| C12 | C13 | HJ3 | 109.5° | 109.5° |
| HJ1 | C13 | HJ2 | 109.5° | 109.5° |
| HJ1 | C13 | HJ3 | 109.5° | 109.5° |
| HJ2 | C13 | HJ3 | 109.5° | 109.4° |
| O3 | S1 | O4 | 114.4° | 123.1° |
| O3 | S1 | N1 | 107.5° | 106.4° |
| O4 | S1 | N1 | 104.8° | 106.4° |
| S1 | N1 | H16 | 106.2° | 120.0° |
| O5 | C1 | O6 | 120.0° | 120.1° |
| C1 | O6 | H17 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C5 | 116.5° | 120.0° |
| C1 | C2 | C3 | HA | 122.7° | 120.0° |
| C1 | C2 | C5 | HA | 122.6° | 120.0° |
| C1 | C2 | C3 | C4 | 68.5° | 62.3° |
| C1 | C2 | C3 | N1 | 57.9° | 57.7° |
| C1 | C2 | C3 | HB | 174.5° | 177.7° |
| C1 | C2 | C5 | C6 | 72.0° | 66.6° |
| C1 | C2 | C5 | HD1 | 168.0° | 173.4° |
| C1 | C2 | C5 | HD2 | 48.0° | 53.3° |
| C2 | C1 | O5 | O6 | 180.0° | 179.7° |
| C2 | C1 | O6 | H17 | 180.0° | 179.9° |
| C3 | C2 | C5 | HA | 119.9° | 120.0° |
| C2 | C3 | C4 | N1 | 127.6° | 120.0° |
| C2 | C3 | C4 | HB | 115.6° | 120.0° |
| C2 | C3 | N1 | HB | 115.5° | 120.0° |
| C2 | C3 | C4 | O1 | 125.5° | 104.4° |
| C2 | C3 | C4 | O2 | 51.3° | 75.6° |
| C3 | C2 | C5 | C6 | 170.5° | 173.4° |
| C3 | C2 | C5 | HD1 | 50.5° | 53.4° |
| C3 | C2 | C5 | HD2 | 69.5° | 66.7° |
| C2 | C3 | N1 | S1 | 145.3° | 145.0° |
| C3 | C2 | C1 | O5 | 14.0° | 0.0° |
| C3 | C2 | C1 | O6 | 166.1° | 179.7° |
| C2 | C3 | N1 | H16 | 94.7° | 35.0° |
| C5 | C2 | C3 | C4 | 174.9° | 177.7° |
| C5 | C2 | C3 | N1 | 58.6° | 62.2° |
| C5 | C2 | C3 | HB | 57.9° | 57.7° |
| C2 | C5 | C6 | HD1 | 120.0° | 120.0° |
| C2 | C5 | C6 | HD2 | 119.9° | 119.9° |
| C2 | C5 | HD1 | HD2 | 119.9° | 120.1° |
| C2 | C5 | C6 | HE1 | 114.0° | 180.0° |
| C2 | C5 | C6 | HE2 | 5.9° | 60.0° |
| C2 | C5 | C6 | HE3 | 125.9° | 60.0° |
| C5 | C2 | C1 | O5 | 105.6° | 120.0° |
| C5 | C2 | C1 | O6 | 74.3° | 60.3° |
| HA | C2 | C3 | C4 | 54.1° | 57.7° |
| HA | C2 | C3 | N1 | 179.4° | 177.8° |
| HA | C2 | C3 | HB | 62.9° | 62.3° |
| HA | C2 | C5 | C6 | 50.6° | 53.4° |
| HA | C2 | C5 | HD1 | 69.4° | 66.6° |
| HA | C2 | C5 | HD2 | 170.6° | 173.3° |
| HA | C2 | C1 | O5 | 133.7° | 120.0° |
| HA | C2 | C1 | O6 | 46.3° | 59.7° |
| C4 | C3 | N1 | HB | 117.2° | 120.0° |
| C3 | C4 | O1 | O2 | 176.7° | 180.0° |
| C3 | C4 | O2 | HOB | 176.9° | 180.0° |
| C4 | C3 | N1 | S1 | 87.5° | 95.0° |
| C4 | C3 | N1 | H16 | 32.5° | 85.0° |
| N1 | C3 | C4 | O1 | 2.1° | 15.7° |
| N1 | C3 | C4 | O2 | 178.9° | 164.3° |
| C3 | N1 | S1 | C7 | 119.3° | 65.0° |
| C3 | N1 | S1 | O3 | 121.1° | 48.6° |
| C3 | N1 | S1 | O4 | 1.0° | 178.5° |
| C3 | N1 | S1 | H16 | 120.0° | 180.0° |
| HB | C3 | C4 | O1 | 119.0° | 135.6° |
| HB | C3 | C4 | O2 | 64.3° | 44.4° |
| HB | C3 | N1 | S1 | 29.8° | 25.0° |
| HB | C3 | N1 | H16 | 149.8° | 155.0° |
| O1 | C4 | O2 | HOB | 0.0° | 0.0° |
| C6 | C5 | HD1 | HD2 | 119.9° | 120.0° |
| C5 | C6 | HE1 | HE2 | 120.0° | 120.1° |
| C5 | C6 | HE1 | HE3 | 120.0° | 120.0° |
| C5 | C6 | HE2 | HE3 | 120.0° | 120.0° |
| HD1 | C5 | C6 | HE1 | 126.0° | 60.0° |
| HD1 | C5 | C6 | HE2 | 114.1° | 180.0° |
| HD1 | C5 | C6 | HE3 | 6.0° | 60.0° |
| HD2 | C5 | C6 | HE1 | 5.9° | 60.1° |
| HD2 | C5 | C6 | HE2 | 125.8° | 59.9° |
| HD2 | C5 | C6 | HE3 | 114.1° | 180.0° |
| HE1 | C6 | HE2 | HE3 | 120.0° | 119.9° |
| C8 | C7 | C9 | S1 | 178.5° | 179.6° |
| C7 | C8 | C10 | HG1 | 180.0° | 179.9° |
| C8 | C7 | C9 | C11 | 1.9° | 0.1° |
| C8 | C7 | C9 | HG2 | 178.1° | 180.0° |
| C7 | C8 | C10 | C12 | 0.0° | 0.1° |
| C7 | C8 | C10 | HH1 | 180.0° | 179.9° |
| C8 | C7 | S1 | O3 | 140.3° | 156.4° |
| C8 | C7 | S1 | O4 | 10.3° | 23.5° |
| C8 | C7 | S1 | N1 | 103.1° | 90.1° |
| C9 | C7 | C8 | C10 | 2.2° | 0.1° |
| C9 | C7 | C8 | HG1 | 177.8° | 180.0° |
| C7 | C9 | C11 | HG2 | 180.0° | 180.0° |
| C7 | C9 | C11 | C12 | 0.7° | 0.1° |
| C7 | C9 | C11 | HH2 | 179.3° | 180.0° |
| C9 | C7 | S1 | O3 | 41.0° | 23.2° |
| C9 | C7 | S1 | O4 | 171.0° | 156.1° |
| C9 | C7 | S1 | N1 | 75.6° | 90.3° |
| S1 | C7 | C8 | C10 | 179.3° | 179.7° |
| S1 | C7 | C8 | HG1 | 0.7° | 0.4° |
| S1 | C7 | C9 | C11 | 179.6° | 179.7° |
| S1 | C7 | C9 | HG2 | 0.4° | 0.3° |
| C7 | S1 | O3 | O4 | 128.7° | 122.9° |
| C7 | S1 | O3 | N1 | 115.3° | 114.1° |
| C7 | S1 | O4 | N1 | 113.7° | 114.1° |
| C7 | S1 | N1 | H16 | 0.7° | 115.0° |
| C8 | C10 | C12 | HH1 | 180.0° | 180.0° |
| C8 | C10 | C12 | C11 | 2.6° | 0.1° |
| C8 | C10 | C12 | C13 | 177.1° | 180.0° |
| HG1 | C8 | C10 | C12 | 180.0° | 180.0° |
| HG1 | C8 | C10 | HH1 | 0.0° | 0.0° |
| C9 | C11 | C12 | C10 | 3.0° | 0.1° |
| C9 | C11 | C12 | HH2 | 180.0° | 180.0° |
| C9 | C11 | C12 | C13 | 177.5° | 180.0° |
| HG2 | C9 | C11 | C12 | 179.3° | 180.0° |
| HG2 | C9 | C11 | HH2 | 0.7° | 0.0° |
| C10 | C12 | C11 | C13 | 174.5° | 179.9° |
| C10 | C12 | C11 | HH2 | 177.0° | 180.0° |
| C10 | C12 | C13 | HJ1 | 10.9° | 90.0° |
| C10 | C12 | C13 | HJ2 | 109.1° | 150.0° |
| C10 | C12 | C13 | HJ3 | 130.9° | 30.0° |
| HH1 | C10 | C12 | C11 | 177.3° | 179.9° |
| HH1 | C10 | C12 | C13 | 2.9° | 0.0° |
| C11 | C12 | C13 | HJ1 | 174.0° | 90.0° |
| C11 | C12 | C13 | HJ2 | 66.0° | 30.0° |
| C11 | C12 | C13 | HJ3 | 54.0° | 149.9° |
| HH2 | C11 | C12 | C13 | 2.5° | 0.1° |
| C12 | C13 | HJ1 | HJ2 | 120.0° | 120.0° |
| C12 | C13 | HJ1 | HJ3 | 120.0° | 120.1° |
| C12 | C13 | HJ2 | HJ3 | 120.0° | 120.0° |
| HJ1 | C13 | HJ2 | HJ3 | 120.0° | 120.0° |
| O3 | S1 | O4 | N1 | 117.5° | 123.0° |
| O3 | S1 | N1 | H16 | 118.9° | 131.4° |
| O4 | S1 | N1 | H16 | 119.0° | 1.5° |
| O5 | C1 | O6 | H17 | 0.0° | 0.2° |
