B4D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.31Å | 1.32Å | |
| C02 | C03 | sing | 1.51Å | 1.53Å | |
| C03 | S04 | sing | 1.81Å | 1.82Å | |
| S04 | C05 | sing | 1.81Å | 1.82Å | |
| C05 | C06 | sing | 1.53Å | 1.54Å | |
| C06 | N07 | sing | 1.46Å | 1.49Å | |
| C06 | N22 | sing | 1.48Å | 1.49Å | |
| N07 | C08 | sing | 1.39Å | 1.50Å | |
| C08 | C09 | doub | 1.39Å | 1.43Å | Aromatic |
| C08 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | CL11 | sing | 1.74Å | 1.79Å | |
| C10 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | S13 | sing | 1.76Å | 1.54Å | |
| C12 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| S13 | N14 | sing | 1.66Å | 1.46Å | |
| S13 | O15 | doub | 1.42Å | 1.40Å | |
| S13 | O16 | doub | 1.42Å | 1.41Å | |
| C17 | C18 | doub | 1.38Å | 1.43Å | Aromatic |
| C18 | S19 | sing | 1.77Å | 1.85Å | |
| S19 | O20 | doub | 1.42Å | 1.46Å | |
| S19 | O21 | doub | 1.42Å | 1.47Å | |
| S19 | N22 | sing | 1.67Å | 1.54Å | |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C01 | H01A | sing | 1.08Å | 1.08Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.09Å | 1.10Å | |
| C03 | H03A | sing | 1.09Å | 1.10Å | |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| C05 | H05A | sing | 1.09Å | 1.10Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| N07 | HN07 | sing | 0.97Å | 1.00Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| N14 | HN1A | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 122.6° | 120.0° |
| C02 | C01 | H01 | 120.0° | 120.0° |
| C02 | C01 | H01A | 120.0° | 120.0° |
| C01 | C02 | H02 | 118.7° | 120.0° |
| C02 | C03 | S04 | 109.5° | 109.5° |
| C03 | C02 | H02 | 118.7° | 120.0° |
| C02 | C03 | H03 | 109.5° | 109.5° |
| C02 | C03 | H03A | 109.5° | 109.4° |
| C03 | S04 | C05 | 109.6° | 103.0° |
| S04 | C03 | H03 | 109.5° | 109.5° |
| S04 | C03 | H03A | 109.4° | 109.5° |
| S04 | C05 | C06 | 109.6° | 109.5° |
| S04 | C05 | H05 | 109.4° | 109.5° |
| S04 | C05 | H05A | 109.4° | 109.5° |
| C05 | C06 | N07 | 120.3° | 109.6° |
| C05 | C06 | N22 | 114.9° | 109.6° |
| C06 | C05 | H05 | 109.5° | 109.4° |
| C06 | C05 | H05A | 109.4° | 109.5° |
| C05 | C06 | H06 | 97.1° | 109.6° |
| N07 | C06 | N22 | 113.3° | 108.7° |
| C06 | N07 | C08 | 120.4° | 123.3° |
| N07 | C06 | H06 | 99.6° | 109.5° |
| C06 | N07 | HN07 | 106.0° | 118.4° |
| C06 | N22 | S19 | 119.8° | 115.9° |
| N22 | C06 | H06 | 107.8° | 109.8° |
| C06 | N22 | HN22 | 106.2° | 122.1° |
| N07 | C08 | C09 | 119.2° | 118.8° |
| N07 | C08 | C18 | 119.8° | 122.2° |
| C08 | N07 | HN07 | 106.0° | 118.3° |
| C09 | C08 | C18 | 119.9° | 119.0° |
| C08 | C09 | C10 | 120.0° | 120.2° |
| C08 | C09 | H09 | 120.0° | 119.9° |
| C08 | C18 | C17 | 120.0° | 120.6° |
| C08 | C18 | S19 | 119.1° | 119.5° |
| C09 | C10 | CL11 | 120.0° | 119.9° |
| C09 | C10 | C12 | 119.9° | 120.3° |
| C10 | C09 | H09 | 120.0° | 119.9° |
| CL11 | C10 | C12 | 120.1° | 119.9° |
| C10 | C12 | S13 | 120.1° | 120.1° |
| C10 | C12 | C17 | 120.0° | 119.8° |
| S13 | C12 | C17 | 119.9° | 120.1° |
| C12 | S13 | N14 | 109.4° | 107.2° |
| C12 | S13 | O15 | 109.6° | 106.4° |
| C12 | S13 | O16 | 109.4° | 106.4° |
| C12 | C17 | C18 | 120.0° | 120.1° |
| C12 | C17 | H17 | 120.0° | 120.0° |
| N14 | S13 | O15 | 109.5° | 106.4° |
| N14 | S13 | O16 | 109.4° | 106.4° |
| S13 | N14 | HN14 | 109.5° | 120.0° |
| S13 | N14 | HN1A | 109.5° | 120.0° |
| O15 | S13 | O16 | 109.5° | 123.2° |
| C17 | C18 | S19 | 121.0° | 119.8° |
| C18 | C17 | H17 | 120.0° | 119.9° |
| C18 | S19 | O20 | 109.5° | 106.8° |
| C18 | S19 | O21 | 109.7° | 106.8° |
| C18 | S19 | N22 | 108.8° | 104.7° |
| O20 | S19 | O21 | 109.5° | 123.5° |
| O20 | S19 | N22 | 109.8° | 106.8° |
| O21 | S19 | N22 | 109.7° | 106.8° |
| S19 | N22 | HN22 | 106.2° | 122.0° |
| H01 | C01 | H01A | 120.0° | 120.0° |
| H03 | C03 | H03A | 109.5° | 109.5° |
| H05 | C05 | H05A | 109.5° | 109.5° |
| HN14 | N14 | HN1A | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H02 | 180.0° | 180.0° |
| C01 | C02 | C03 | S04 | 175.8° | 114.9° |
| C02 | C01 | H01 | H01A | 180.0° | 179.7° |
| C01 | C02 | C03 | H03 | 64.2° | 125.0° |
| C01 | C02 | C03 | H03A | 55.8° | 5.0° |
| C02 | C03 | S04 | H03 | 120.0° | 120.0° |
| C02 | C03 | S04 | H03A | 120.0° | 120.0° |
| C02 | C03 | S04 | C05 | 30.2° | 180.0° |
| C03 | C02 | C01 | H01 | 0.0° | 0.0° |
| C03 | C02 | C01 | H01A | 180.0° | 179.7° |
| C02 | C03 | H03 | H03A | 120.0° | 120.0° |
| C03 | S04 | C05 | C06 | 173.7° | 180.0° |
| S04 | C03 | C02 | H02 | 4.2° | 65.0° |
| S04 | C03 | H03 | H03A | 120.0° | 120.0° |
| C03 | S04 | C05 | H05 | 53.7° | 60.0° |
| C03 | S04 | C05 | H05A | 66.3° | 60.0° |
| S04 | C05 | C06 | H05 | 120.0° | 120.0° |
| S04 | C05 | C06 | H05A | 120.0° | 120.0° |
| S04 | C05 | C06 | N07 | 166.5° | 65.6° |
| S04 | C05 | C06 | N22 | 25.4° | 175.2° |
| C05 | S04 | C03 | H03 | 89.8° | 60.0° |
| C05 | S04 | C03 | H03A | 150.1° | 60.0° |
| S04 | C05 | H05 | H05A | 120.0° | 120.0° |
| S04 | C05 | C06 | H06 | 88.0° | 54.6° |
| C05 | C06 | N07 | N22 | 141.6° | 119.8° |
| C05 | C06 | N07 | H06 | 104.2° | 120.3° |
| C05 | C06 | N22 | H06 | 107.0° | 120.4° |
| C05 | C06 | N07 | C08 | 170.4° | 69.8° |
| C05 | C06 | N22 | S19 | 167.4° | 61.4° |
| C06 | C05 | H05 | H05A | 119.9° | 120.0° |
| C05 | C06 | N07 | HN07 | 50.4° | 110.3° |
| C05 | C06 | N22 | HN22 | 72.6° | 118.6° |
| N07 | C06 | N22 | H06 | 109.2° | 119.8° |
| C06 | N07 | C08 | HN07 | 120.0° | 180.0° |
| C06 | N07 | C08 | C09 | 164.1° | 158.2° |
| C06 | N07 | C08 | C18 | 27.7° | 22.0° |
| N07 | C06 | N22 | S19 | 48.9° | 58.4° |
| N07 | C06 | C05 | H05 | 73.5° | 54.4° |
| N07 | C06 | C05 | H05A | 46.5° | 174.4° |
| N07 | C06 | N22 | HN22 | 71.1° | 121.6° |
| N22 | C06 | N07 | C08 | 48.1° | 50.0° |
| C06 | N22 | S19 | C18 | 28.1° | 39.6° |
| C06 | N22 | S19 | O20 | 91.6° | 152.6° |
| C06 | N22 | S19 | O21 | 148.1° | 73.5° |
| C06 | N22 | S19 | HN22 | 120.0° | 180.0° |
| N22 | C06 | C05 | H05 | 145.5° | 64.8° |
| N22 | C06 | C05 | H05A | 94.6° | 55.1° |
| N22 | C06 | N07 | HN07 | 168.0° | 129.9° |
| N07 | C08 | C09 | C18 | 168.2° | 179.8° |
| N07 | C08 | C09 | C10 | 174.5° | 179.1° |
| N07 | C08 | C18 | C17 | 173.7° | 178.8° |
| N07 | C08 | C18 | S19 | 6.8° | 2.0° |
| C08 | N07 | C06 | H06 | 66.2° | 169.9° |
| N07 | C08 | C09 | H09 | 5.5° | 0.7° |
| C08 | C09 | C10 | H09 | 180.0° | 179.9° |
| C08 | C09 | C10 | CL11 | 175.2° | 179.9° |
| C08 | C09 | C10 | C12 | 3.8° | 0.0° |
| C09 | C08 | C18 | C17 | 5.6° | 1.0° |
| C09 | C08 | C18 | S19 | 174.9° | 178.2° |
| C09 | C08 | N07 | HN07 | 44.1° | 21.9° |
| C18 | C08 | C09 | C10 | 6.3° | 0.7° |
| C08 | C18 | C17 | C12 | 2.5° | 0.8° |
| C08 | C18 | C17 | S19 | 179.5° | 179.2° |
| C08 | C18 | S19 | O20 | 112.9° | 123.6° |
| C08 | C18 | S19 | O21 | 127.0° | 102.4° |
| C08 | C18 | S19 | N22 | 7.0° | 10.6° |
| C18 | C08 | N07 | HN07 | 147.7° | 158.0° |
| C18 | C08 | C09 | H09 | 173.7° | 179.4° |
| C08 | C18 | C17 | H17 | 177.5° | 179.3° |
| C09 | C10 | CL11 | C12 | 179.0° | 179.9° |
| C09 | C10 | C12 | S13 | 178.8° | 179.7° |
| C09 | C10 | C12 | C17 | 0.7° | 0.2° |
| CL11 | C10 | C12 | S13 | 0.2° | 0.4° |
| CL11 | C10 | C12 | C17 | 178.2° | 179.6° |
| CL11 | C10 | C09 | H09 | 4.8° | 0.2° |
| C10 | C12 | S13 | C17 | 178.1° | 179.9° |
| C10 | C12 | S13 | N14 | 81.5° | 65.0° |
| C10 | C12 | S13 | O15 | 158.4° | 48.6° |
| C10 | C12 | S13 | O16 | 38.4° | 178.5° |
| C10 | C12 | C17 | C18 | 0.1° | 0.1° |
| C12 | C10 | C09 | H09 | 176.2° | 179.9° |
| C10 | C12 | C17 | H17 | 180.0° | 179.9° |
| C12 | S13 | N14 | O15 | 120.1° | 113.5° |
| C12 | S13 | N14 | O16 | 119.9° | 113.5° |
| C12 | S13 | O15 | O16 | 120.0° | 122.9° |
| S13 | C12 | C17 | C18 | 178.1° | 179.9° |
| C12 | S13 | N14 | HN14 | 180.0° | 150.0° |
| C12 | S13 | N14 | HN1A | 60.0° | 30.0° |
| S13 | C12 | C17 | H17 | 1.9° | 0.0° |
| C17 | C12 | S13 | N14 | 96.5° | 115.0° |
| C17 | C12 | S13 | O15 | 23.5° | 131.5° |
| C17 | C12 | S13 | O16 | 143.6° | 1.4° |
| C12 | C17 | C18 | H17 | 180.0° | 179.9° |
| C12 | C17 | C18 | S19 | 178.0° | 178.5° |
| N14 | S13 | O15 | O16 | 120.0° | 123.0° |
| S13 | N14 | HN14 | HN1A | 120.0° | 180.0° |
| O15 | S13 | N14 | HN14 | 59.9° | 36.5° |
| O15 | S13 | N14 | HN1A | 60.1° | 143.5° |
| O16 | S13 | N14 | HN14 | 60.1° | 96.5° |
| O16 | S13 | N14 | HN1A | 179.9° | 83.5° |
| C17 | C18 | S19 | O20 | 66.6° | 57.1° |
| C17 | C18 | S19 | O21 | 53.5° | 76.8° |
| C17 | C18 | S19 | N22 | 173.5° | 170.1° |
| C18 | S19 | O20 | O21 | 120.3° | 124.2° |
| C18 | S19 | O20 | N22 | 119.3° | 111.6° |
| C18 | S19 | O21 | N22 | 119.4° | 111.6° |
| S19 | C18 | C17 | H17 | 2.0° | 1.5° |
| C18 | S19 | N22 | HN22 | 91.9° | 140.4° |
| O20 | S19 | O21 | N22 | 120.5° | 124.2° |
| O20 | S19 | N22 | HN22 | 148.4° | 27.4° |
| O21 | S19 | N22 | HN22 | 28.1° | 106.5° |
| S19 | N22 | C06 | H06 | 60.3° | 178.1° |
| H01 | C01 | C02 | H02 | 180.0° | NaN° |
| H01A | C01 | C02 | H02 | 0.0° | 0.3° |
| H02 | C02 | C03 | H03 | 115.8° | 55.0° |
| H02 | C02 | C03 | H03A | 124.2° | 175.0° |
| H05 | C05 | C06 | H06 | 32.0° | 174.6° |
| H05A | C05 | C06 | H06 | 152.0° | 65.4° |
| H06 | C06 | N07 | HN07 | 53.8° | 10.0° |
| H06 | C06 | N22 | HN22 | 179.7° | 1.8° |
