SBB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.38Å | 1.41Å | Aromatic |
| C01 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| C01 | HC1 | sing | 1.08Å | 1.10Å | |
| C02 | C03 | sing | 1.38Å | 1.41Å | Aromatic |
| C02 | HC2 | sing | 1.08Å | 1.10Å | |
| C03 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
| C03 | S14 | sing | 1.76Å | 1.85Å | |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | HC4 | sing | 1.08Å | 1.10Å | |
| C05 | C06 | doub | 1.40Å | 1.38Å | Aromatic |
| C05 | HC5 | sing | 1.08Å | 1.10Å | |
| C06 | C07 | sing | 1.48Å | 1.54Å | |
| C07 | O08 | doub | 1.22Å | 1.23Å | |
| C07 | N09 | sing | 1.35Å | 1.43Å | |
| N09 | C10 | sing | 1.46Å | 1.50Å | |
| N09 | HN9 | sing | 0.97Å | 1.02Å | |
| C10 | C11 | sing | 1.53Å | 1.57Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.53Å | 1.56Å | |
| C11 | C25 | sing | 1.51Å | 1.55Å | |
| C11 | H11 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C13 | H133 | sing | 1.09Å | 1.11Å | |
| S14 | N15 | sing | 1.66Å | 1.67Å | |
| S14 | O16 | doub | 1.42Å | 1.47Å | |
| S14 | O17 | doub | 1.42Å | 1.45Å | |
| N15 | H151 | sing | 0.97Å | 1.02Å | |
| N15 | H152 | sing | 0.97Å | 1.02Å | |
| C18 | C19 | doub | 1.34Å | 1.35Å | Aromatic |
| C18 | C20 | sing | 1.46Å | 1.46Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | N21 | sing | 1.37Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C22 | doub | 1.41Å | 1.41Å | Aromatic |
| C20 | C23 | sing | 1.40Å | 1.41Å | Aromatic |
| N21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| N21 | H21 | sing | 0.97Å | 1.02Å | |
| C22 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | C25 | doub | 1.37Å | 1.42Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | C26 | doub | 1.38Å | 1.42Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | sing | 1.39Å | 1.43Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 123.4° | 119.8° |
| C02 | C01 | HC1 | 118.5° | 120.1° |
| C01 | C02 | C03 | 119.5° | 120.1° |
| C01 | C02 | HC2 | 120.3° | 119.9° |
| C06 | C01 | HC1 | 118.2° | 120.1° |
| C01 | C06 | C05 | 116.2° | 119.7° |
| C01 | C06 | C07 | 122.5° | 120.2° |
| C03 | C02 | HC2 | 120.2° | 120.0° |
| C02 | C03 | C04 | 116.1° | 120.3° |
| C02 | C03 | S14 | 121.6° | 119.8° |
| C04 | C03 | S14 | 122.3° | 119.9° |
| C03 | C04 | C05 | 123.6° | 120.1° |
| C03 | C04 | HC4 | 118.7° | 119.9° |
| C03 | S14 | N15 | 108.6° | 107.4° |
| C03 | S14 | O16 | 110.2° | 105.7° |
| C03 | S14 | O17 | 104.0° | 105.8° |
| C05 | C04 | HC4 | 117.7° | 119.9° |
| C04 | C05 | C06 | 121.3° | 119.9° |
| C04 | C05 | HC5 | 119.7° | 120.1° |
| C06 | C05 | HC5 | 119.0° | 120.0° |
| C05 | C06 | C07 | 121.3° | 120.1° |
| C06 | C07 | O08 | 117.0° | 120.0° |
| C06 | C07 | N09 | 121.5° | 120.0° |
| O08 | C07 | N09 | 121.5° | 120.0° |
| C07 | N09 | C10 | 132.6° | 120.0° |
| C07 | N09 | HN9 | 110.6° | 120.0° |
| C10 | N09 | HN9 | 116.9° | 120.0° |
| N09 | C10 | C11 | 127.5° | 109.4° |
| N09 | C10 | H101 | 105.9° | 109.5° |
| N09 | C10 | H102 | 105.9° | 109.4° |
| C11 | C10 | H101 | 105.9° | 109.5° |
| C11 | C10 | H102 | 106.0° | 109.5° |
| C10 | C11 | C12 | 111.7° | 109.5° |
| C10 | C11 | C25 | 115.6° | 109.5° |
| C10 | C11 | H11 | 103.7° | 109.5° |
| H101 | C10 | H102 | 103.4° | 109.4° |
| C12 | C11 | C25 | 110.3° | 109.5° |
| C12 | C11 | H11 | 109.8° | 109.5° |
| C11 | C12 | C13 | 112.8° | 109.5° |
| C11 | C12 | H121 | 111.0° | 109.5° |
| C11 | C12 | H122 | 111.0° | 109.5° |
| C25 | C11 | H11 | 105.4° | 109.4° |
| C11 | C25 | C23 | 120.6° | 119.8° |
| C11 | C25 | C26 | 122.3° | 119.7° |
| C13 | C12 | H121 | 111.0° | 109.5° |
| C13 | C12 | H122 | 111.0° | 109.5° |
| C12 | C13 | H131 | 112.8° | 109.5° |
| C12 | C13 | H132 | 111.0° | 109.5° |
| C12 | C13 | H133 | 110.9° | 109.5° |
| H121 | C12 | H122 | 99.3° | 109.4° |
| H131 | C13 | H132 | 111.0° | 109.5° |
| H131 | C13 | H133 | 111.0° | 109.4° |
| H132 | C13 | H133 | 99.4° | 109.5° |
| N15 | S14 | O16 | 108.3° | 105.8° |
| N15 | S14 | O17 | 106.3° | 105.8° |
| S14 | N15 | H151 | 108.6° | 120.0° |
| S14 | N15 | H152 | 112.5° | 120.0° |
| O16 | S14 | O17 | 119.0° | 125.3° |
| H151 | N15 | H152 | 112.6° | 120.0° |
| C19 | C18 | C20 | 107.3° | 107.0° |
| C19 | C18 | H18 | 123.2° | 126.5° |
| C18 | C19 | N21 | 109.0° | 109.9° |
| C18 | C19 | H19 | 124.5° | 125.0° |
| C20 | C18 | H18 | 129.5° | 126.5° |
| C18 | C20 | C22 | 106.8° | 106.0° |
| C18 | C20 | C23 | 131.8° | 134.0° |
| N21 | C19 | H19 | 126.5° | 125.0° |
| C19 | N21 | C22 | 110.3° | 109.9° |
| C19 | N21 | H21 | 124.9° | 125.1° |
| C22 | C20 | C23 | 121.4° | 120.0° |
| C20 | C22 | N21 | 106.6° | 107.2° |
| C20 | C22 | C24 | 120.7° | 119.3° |
| C20 | C23 | C25 | 120.1° | 119.8° |
| C20 | C23 | H23 | 119.5° | 120.1° |
| C22 | N21 | H21 | 124.8° | 125.1° |
| N21 | C22 | C24 | 132.7° | 133.5° |
| C22 | C24 | C26 | 117.5° | 119.8° |
| C22 | C24 | H24 | 120.8° | 120.1° |
| C25 | C23 | H23 | 120.4° | 120.1° |
| C23 | C25 | C26 | 117.1° | 120.5° |
| C26 | C24 | H24 | 121.8° | 120.1° |
| C24 | C26 | C25 | 123.2° | 120.7° |
| C24 | C26 | H26 | 118.1° | 119.6° |
| C25 | C26 | H26 | 118.7° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | HC1 | 180.0° | 180.0° |
| C01 | C02 | C03 | HC2 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.2° | 0.0° |
| C01 | C02 | C03 | S14 | 179.5° | 180.0° |
| C02 | C01 | C06 | C05 | 0.0° | 0.3° |
| C02 | C01 | C06 | C07 | 179.5° | 180.0° |
| C06 | C01 | C02 | C03 | 0.1° | 0.0° |
| C06 | C01 | C02 | HC2 | 179.9° | 180.0° |
| C01 | C06 | C05 | C04 | 0.1° | 0.5° |
| C01 | C06 | C05 | C07 | 179.5° | 179.7° |
| C01 | C06 | C05 | HC5 | 179.9° | 179.9° |
| C01 | C06 | C07 | O08 | 172.4° | 0.0° |
| C01 | C06 | C07 | N09 | 6.4° | 180.0° |
| HC1 | C01 | C02 | C03 | 179.9° | 180.0° |
| HC1 | C01 | C02 | HC2 | 0.1° | 0.0° |
| HC1 | C01 | C06 | C05 | 180.0° | 179.8° |
| HC1 | C01 | C06 | C07 | 0.5° | 0.0° |
| C02 | C03 | C04 | S14 | 179.6° | 179.9° |
| C02 | C03 | C04 | C05 | 0.1° | 0.3° |
| C02 | C03 | C04 | HC4 | 179.9° | 179.9° |
| C02 | C03 | S14 | N15 | 47.2° | 90.1° |
| C02 | C03 | S14 | O16 | 165.7° | 157.3° |
| C02 | C03 | S14 | O17 | 65.6° | 22.6° |
| HC2 | C02 | C03 | C04 | 179.9° | 180.0° |
| HC2 | C02 | C03 | S14 | 0.5° | 0.1° |
| C03 | C04 | C05 | HC4 | 179.9° | 179.8° |
| C03 | C04 | C05 | C06 | 0.0° | 0.5° |
| C03 | C04 | C05 | HC5 | 180.0° | 179.9° |
| C04 | C03 | S14 | N15 | 132.4° | 90.0° |
| C04 | C03 | S14 | O16 | 13.9° | 22.6° |
| C04 | C03 | S14 | O17 | 114.8° | 157.4° |
| S14 | C03 | C04 | C05 | 179.5° | 179.8° |
| S14 | C03 | C04 | HC4 | 0.4° | 0.0° |
| C03 | S14 | N15 | O16 | 119.7° | 112.6° |
| C03 | S14 | N15 | O17 | 111.4° | 112.7° |
| C03 | S14 | O16 | O17 | 120.0° | 123.2° |
| C03 | S14 | N15 | H151 | 180.0° | 180.0° |
| C03 | S14 | N15 | H152 | 54.7° | 0.0° |
| C04 | C05 | C06 | HC5 | 180.0° | 179.6° |
| C04 | C05 | C06 | C07 | 179.4° | 179.8° |
| HC4 | C04 | C05 | C06 | 179.9° | 179.7° |
| HC4 | C04 | C05 | HC5 | 0.1° | 0.1° |
| C05 | C06 | C07 | O08 | 7.0° | 179.7° |
| C05 | C06 | C07 | N09 | 174.1° | 0.2° |
| HC5 | C05 | C06 | C07 | 0.6° | 0.2° |
| C06 | C07 | O08 | N09 | 178.8° | 179.9° |
| C06 | C07 | N09 | C10 | 178.7° | 180.0° |
| C06 | C07 | N09 | HN9 | 1.2° | 0.0° |
| O08 | C07 | N09 | C10 | 0.1° | 0.1° |
| O08 | C07 | N09 | HN9 | 180.0° | 180.0° |
| C07 | N09 | C10 | HN9 | 179.9° | 180.0° |
| C07 | N09 | C10 | C11 | 42.6° | 180.0° |
| C07 | N09 | C10 | H101 | 167.9° | 59.9° |
| C07 | N09 | C10 | H102 | 82.8° | 60.1° |
| N09 | C10 | C11 | H101 | 125.3° | 120.1° |
| N09 | C10 | C11 | H102 | 125.3° | 119.9° |
| N09 | C10 | H101 | H102 | 111.1° | 120.0° |
| N09 | C10 | C11 | C12 | 133.4° | 60.0° |
| N09 | C10 | C11 | C25 | 99.4° | 180.0° |
| N09 | C10 | C11 | H11 | 15.3° | 60.1° |
| HN9 | N09 | C10 | C11 | 137.5° | 0.0° |
| HN9 | N09 | C10 | H101 | 12.2° | 120.0° |
| HN9 | N09 | C10 | H102 | 97.2° | 120.0° |
| C11 | C10 | H101 | H102 | 111.2° | 120.0° |
| C10 | C11 | C12 | C25 | 130.0° | 120.0° |
| C10 | C11 | C12 | H11 | 114.4° | 120.0° |
| C10 | C11 | C25 | H11 | 113.8° | 120.0° |
| C10 | C11 | C12 | C13 | 158.8° | 180.0° |
| C10 | C11 | C12 | H121 | 33.5° | 60.0° |
| C10 | C11 | C12 | H122 | 76.0° | 60.0° |
| C10 | C11 | C25 | C23 | 128.2° | 119.7° |
| C10 | C11 | C25 | C26 | 52.0° | 60.1° |
| H101 | C10 | C11 | C12 | 8.1° | 180.0° |
| H101 | C10 | C11 | C25 | 135.3° | 59.9° |
| H101 | C10 | C11 | H11 | 110.0° | 60.0° |
| H102 | C10 | C11 | C12 | 101.3° | 60.0° |
| H102 | C10 | C11 | C25 | 25.9° | 60.1° |
| H102 | C10 | C11 | H11 | 140.6° | 180.0° |
| C12 | C11 | C25 | H11 | 118.4° | 120.0° |
| C11 | C12 | C13 | H121 | 125.3° | 120.0° |
| C11 | C12 | C13 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H122 | 116.9° | 120.0° |
| C11 | C12 | C13 | H131 | 180.0° | 180.0° |
| C11 | C12 | C13 | H132 | 54.8° | 60.0° |
| C11 | C12 | C13 | H133 | 54.7° | 60.0° |
| C12 | C11 | C25 | C23 | 103.9° | 120.2° |
| C12 | C11 | C25 | C26 | 75.9° | 60.0° |
| C25 | C11 | C12 | C13 | 71.3° | 60.0° |
| C25 | C11 | C12 | H121 | 163.4° | 60.0° |
| C25 | C11 | C12 | H122 | 54.0° | 180.0° |
| C11 | C25 | C23 | C20 | 179.9° | 179.8° |
| C11 | C25 | C23 | C26 | 179.8° | 179.8° |
| C11 | C25 | C23 | H23 | 0.1° | 0.1° |
| C11 | C25 | C26 | C24 | 179.9° | 180.0° |
| C11 | C25 | C26 | H26 | 0.1° | 0.0° |
| H11 | C11 | C12 | C13 | 44.4° | 60.0° |
| H11 | C11 | C12 | H121 | 80.9° | 180.0° |
| H11 | C11 | C12 | H122 | 169.6° | 60.0° |
| H11 | C11 | C25 | C23 | 14.4° | 0.2° |
| H11 | C11 | C25 | C26 | 165.7° | 180.0° |
| C13 | C12 | H121 | H122 | 116.8° | 120.0° |
| C12 | C13 | H131 | H132 | 125.2° | 120.0° |
| C12 | C13 | H131 | H133 | 125.2° | 120.0° |
| C12 | C13 | H132 | H133 | 116.8° | 120.1° |
| H121 | C12 | C13 | H131 | 54.7° | 60.0° |
| H121 | C12 | C13 | H132 | 179.9° | 60.0° |
| H121 | C12 | C13 | H133 | 70.6° | 179.9° |
| H122 | C12 | C13 | H131 | 54.7° | 60.0° |
| H122 | C12 | C13 | H132 | 70.5° | 180.0° |
| H122 | C12 | C13 | H133 | 180.0° | 60.0° |
| H131 | C13 | H132 | H133 | 116.9° | 119.9° |
| N15 | S14 | O16 | O17 | 121.4° | 123.1° |
| S14 | N15 | H151 | H152 | 125.3° | 180.0° |
| O16 | S14 | N15 | H151 | 60.3° | 67.4° |
| O16 | S14 | N15 | H152 | 174.4° | 112.6° |
| O17 | S14 | N15 | H151 | 68.7° | 67.3° |
| O17 | S14 | N15 | H152 | 56.7° | 112.6° |
| C19 | C18 | C20 | H18 | 180.0° | 180.0° |
| C18 | C19 | N21 | H19 | 180.0° | 180.0° |
| C19 | C18 | C20 | C22 | 0.1° | 0.0° |
| C19 | C18 | C20 | C23 | 180.0° | 179.8° |
| C18 | C19 | N21 | C22 | 0.1° | 0.0° |
| C18 | C19 | N21 | H21 | 179.9° | 179.9° |
| C20 | C18 | C19 | N21 | 0.1° | 0.0° |
| C20 | C18 | C19 | H19 | 179.9° | 180.0° |
| C18 | C20 | C22 | C23 | 179.9° | 179.8° |
| C18 | C20 | C22 | N21 | 0.2° | 0.0° |
| C18 | C20 | C22 | C24 | 180.0° | 180.0° |
| C18 | C20 | C23 | C25 | 179.9° | 179.8° |
| C18 | C20 | C23 | H23 | 0.1° | 0.1° |
| H18 | C18 | C19 | N21 | 180.0° | 180.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
| H18 | C18 | C20 | C22 | 179.9° | 179.9° |
| H18 | C18 | C20 | C23 | 0.0° | 0.2° |
| C19 | N21 | C22 | C20 | 0.2° | 0.0° |
| C19 | N21 | C22 | H21 | 180.0° | 179.9° |
| C19 | N21 | C22 | C24 | 179.9° | 180.0° |
| H19 | C19 | N21 | C22 | 179.9° | 179.9° |
| H19 | C19 | N21 | H21 | 0.1° | 0.1° |
| C20 | C22 | N21 | C24 | 179.8° | 180.0° |
| C20 | C22 | N21 | H21 | 179.8° | 179.9° |
| C22 | C20 | C23 | C25 | 0.1° | 0.4° |
| C22 | C20 | C23 | H23 | 179.9° | 179.7° |
| C20 | C22 | C24 | C26 | 0.1° | 0.1° |
| C20 | C22 | C24 | H24 | 179.8° | 180.0° |
| C23 | C20 | C22 | N21 | 179.9° | 179.8° |
| C23 | C20 | C22 | C24 | 0.1° | 0.1° |
| C20 | C23 | C25 | H23 | 180.0° | 179.9° |
| C20 | C23 | C25 | C26 | 0.0° | 0.4° |
| N21 | C22 | C24 | C26 | 179.9° | 180.0° |
| N21 | C22 | C24 | H24 | 0.1° | 0.1° |
| H21 | N21 | C22 | C24 | 0.0° | 0.0° |
| C22 | C24 | C26 | H24 | 180.0° | 179.9° |
| C22 | C24 | C26 | C25 | 0.1° | 0.1° |
| C22 | C24 | C26 | H26 | 179.9° | 180.0° |
| C23 | C25 | C26 | C24 | 0.0° | 0.2° |
| C23 | C25 | C26 | H26 | 180.0° | 179.7° |
| H23 | C23 | C25 | C26 | 180.0° | 179.7° |
| C24 | C26 | C25 | H26 | 180.0° | 179.9° |
| H24 | C24 | C26 | C25 | 179.9° | 180.0° |
| H24 | C24 | C26 | H26 | 0.1° | 0.1° |
