D6B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | C22 | doub | 1.33Å | 1.36Å | Aromatic |
| C20 | N19 | sing | 1.32Å | 1.36Å | Aromatic |
| C22 | S21 | sing | 1.76Å | 1.65Å | Aromatic |
| N19 | C18 | doub | 1.30Å | 1.33Å | Aromatic |
| C18 | S21 | sing | 1.71Å | 1.66Å | Aromatic |
| C18 | N11 | sing | 1.39Å | 1.40Å | |
| N11 | C12 | sing | 1.47Å | 1.49Å | |
| N11 | C8 | sing | 1.40Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.49Å | |
| O15 | C14 | doub | 1.21Å | 1.24Å | |
| C8 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.55Å | |
| C14 | O16 | sing | 1.34Å | 1.37Å | |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C17 | O16 | sing | 1.45Å | 1.40Å | |
| C10 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | S2 | sing | 1.76Å | 1.73Å | |
| N1 | S2 | sing | 1.66Å | 1.59Å | |
| O3 | S2 | doub | 1.42Å | 1.46Å | |
| S2 | O4 | doub | 1.42Å | 1.44Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C20 | C22 | 127.5° | 122.7° |
| C23 | C20 | N19 | 118.3° | 122.8° |
| C20 | C23 | H9 | 109.5° | 109.5° |
| C20 | C23 | H10 | 109.5° | 109.5° |
| C20 | C23 | H11 | 109.5° | 109.5° |
| C22 | C20 | N19 | 113.9° | 114.6° |
| C20 | C22 | S21 | 110.7° | 108.1° |
| C20 | C22 | H8 | 124.6° | 125.9° |
| C20 | N19 | C18 | 110.1° | 116.9° |
| C22 | S21 | C18 | 91.6° | 90.3° |
| S21 | C22 | H8 | 124.6° | 126.0° |
| N19 | C18 | S21 | 113.7° | 110.1° |
| N19 | C18 | N11 | 117.8° | 125.0° |
| S21 | C18 | N11 | 128.4° | 124.9° |
| C18 | N11 | C12 | 123.2° | 120.0° |
| C18 | N11 | C8 | 115.0° | 120.0° |
| C12 | N11 | C8 | 118.6° | 120.0° |
| N11 | C12 | C13 | 115.6° | 109.5° |
| N11 | C12 | H6 | 107.9° | 109.5° |
| N11 | C12 | H7 | 108.0° | 109.4° |
| N11 | C8 | C7 | 120.6° | 120.1° |
| N11 | C8 | C9 | 118.5° | 120.1° |
| C12 | C13 | C14 | 101.2° | 109.4° |
| C12 | C13 | H4 | 111.5° | 109.5° |
| C12 | C13 | H5 | 111.5° | 109.5° |
| C13 | C12 | H6 | 107.9° | 109.4° |
| C13 | C12 | H7 | 107.9° | 109.5° |
| O15 | C14 | C13 | 120.3° | 120.0° |
| O15 | C14 | O16 | 118.4° | 120.0° |
| C7 | C8 | C9 | 118.5° | 119.9° |
| C8 | C7 | C6 | 118.0° | 119.9° |
| C8 | C7 | H12 | 121.0° | 120.1° |
| C8 | C9 | C10 | 120.0° | 119.9° |
| C8 | C9 | H14 | 120.0° | 120.0° |
| C7 | C6 | C5 | 123.2° | 120.1° |
| C6 | C7 | H12 | 121.0° | 120.0° |
| C7 | C6 | H13 | 118.4° | 119.9° |
| C13 | C14 | O16 | 120.9° | 120.0° |
| C14 | C13 | H4 | 111.5° | 109.4° |
| C14 | C13 | H5 | 111.5° | 109.5° |
| C14 | O16 | C17 | 123.3° | 117.0° |
| C9 | C10 | C5 | 122.6° | 120.1° |
| C10 | C9 | H14 | 120.0° | 120.0° |
| C9 | C10 | H15 | 118.7° | 120.0° |
| C6 | C5 | C10 | 115.6° | 120.1° |
| C6 | C5 | S2 | 120.5° | 119.9° |
| C5 | C6 | H13 | 118.4° | 120.0° |
| O16 | C17 | H1 | 109.5° | 109.5° |
| O16 | C17 | H2 | 109.5° | 109.5° |
| O16 | C17 | H3 | 109.5° | 109.5° |
| C10 | C5 | S2 | 123.5° | 119.9° |
| C5 | C10 | H15 | 118.7° | 120.0° |
| C5 | S2 | N1 | 109.2° | 107.2° |
| C5 | S2 | O3 | 102.8° | 106.4° |
| C5 | S2 | O4 | 105.6° | 106.4° |
| N1 | S2 | O3 | 111.1° | 106.4° |
| N1 | S2 | O4 | 110.5° | 106.4° |
| S2 | N1 | H16 | 109.5° | 120.0° |
| S2 | N1 | H17 | 109.5° | 120.0° |
| O3 | S2 | O4 | 117.0° | 123.2° |
| H1 | C17 | H2 | 109.5° | 109.5° |
| H1 | C17 | H3 | 109.4° | 109.5° |
| H2 | C17 | H3 | 109.5° | 109.4° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.4° | 109.5° |
| H9 | C23 | H10 | 109.5° | 109.4° |
| H9 | C23 | H11 | 109.4° | 109.4° |
| H10 | C23 | H11 | 109.5° | 109.5° |
| H16 | N1 | H17 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C20 | C22 | N19 | 173.0° | 179.8° |
| C23 | C20 | C22 | S21 | 174.4° | 180.0° |
| C23 | C20 | N19 | C18 | 174.8° | 179.7° |
| C23 | C20 | C22 | H8 | 5.6° | 0.1° |
| C20 | C23 | H9 | H10 | 120.0° | 120.0° |
| C20 | C23 | H9 | H11 | 120.0° | 120.1° |
| C20 | C23 | H10 | H11 | 120.0° | 120.1° |
| C20 | C22 | S21 | H8 | 180.0° | 179.9° |
| C22 | C20 | N19 | C18 | 1.0° | 0.5° |
| C20 | C22 | S21 | C18 | 1.0° | 0.0° |
| C22 | C20 | C23 | H9 | 172.8° | 90.1° |
| C22 | C20 | C23 | H10 | 67.2° | 150.0° |
| C22 | C20 | C23 | H11 | 52.8° | 29.9° |
| N19 | C20 | C22 | S21 | 1.4° | 0.2° |
| C20 | N19 | C18 | S21 | 0.2° | 0.5° |
| C20 | N19 | C18 | N11 | 176.8° | 179.8° |
| N19 | C20 | C22 | H8 | 178.6° | 179.7° |
| N19 | C20 | C23 | H9 | 0.0° | 89.7° |
| N19 | C20 | C23 | H10 | 120.0° | 30.2° |
| N19 | C20 | C23 | H11 | 120.0° | 150.3° |
| C22 | S21 | C18 | N19 | 0.5° | 0.3° |
| C22 | S21 | C18 | N11 | 175.7° | 180.0° |
| N19 | C18 | S21 | N11 | 176.2° | 179.7° |
| N19 | C18 | N11 | C12 | 18.4° | 174.4° |
| N19 | C18 | N11 | C8 | 178.2° | 5.6° |
| S21 | C18 | N11 | C12 | 157.6° | 5.9° |
| S21 | C18 | N11 | C8 | 2.1° | 174.1° |
| C18 | S21 | C22 | H8 | 179.0° | 180.0° |
| C18 | N11 | C12 | C8 | 159.0° | 179.9° |
| C18 | N11 | C12 | C13 | 87.7° | 90.0° |
| C18 | N11 | C8 | C7 | 145.3° | 67.6° |
| C18 | N11 | C8 | C9 | 52.9° | 112.6° |
| C18 | N11 | C12 | H6 | 151.4° | 150.1° |
| C18 | N11 | C12 | H7 | 33.2° | 30.0° |
| N11 | C12 | C13 | H6 | 120.9° | 120.0° |
| N11 | C12 | C13 | H7 | 120.9° | 120.0° |
| C12 | N11 | C8 | C7 | 54.0° | 112.3° |
| C12 | N11 | C8 | C9 | 107.8° | 67.4° |
| N11 | C12 | C13 | C14 | 156.8° | 180.0° |
| N11 | C12 | C13 | H4 | 38.1° | 60.0° |
| N11 | C12 | C13 | H5 | 84.6° | 60.0° |
| N11 | C12 | H6 | H7 | 117.3° | 120.0° |
| C8 | N11 | C12 | C13 | 71.3° | 89.9° |
| N11 | C8 | C7 | C9 | 161.8° | 179.8° |
| N11 | C8 | C7 | C6 | 173.9° | 180.0° |
| N11 | C8 | C9 | C10 | 178.9° | 180.0° |
| C8 | N11 | C12 | H6 | 49.6° | 30.0° |
| C8 | N11 | C12 | H7 | 167.8° | 150.0° |
| N11 | C8 | C7 | H12 | 6.1° | 0.0° |
| N11 | C8 | C9 | H14 | 1.1° | 0.0° |
| C12 | C13 | C14 | O15 | 15.6° | 0.1° |
| C12 | C13 | C14 | H4 | 118.6° | 119.9° |
| C12 | C13 | C14 | H5 | 118.6° | 120.0° |
| C12 | C13 | C14 | O16 | 156.6° | 179.7° |
| C12 | C13 | H4 | H5 | 123.9° | 120.1° |
| C13 | C12 | H6 | H7 | 117.2° | 120.0° |
| O15 | C14 | C13 | O16 | 172.2° | 179.6° |
| O15 | C14 | O16 | C17 | 12.1° | 0.1° |
| O15 | C14 | C13 | H4 | 134.3° | 120.0° |
| O15 | C14 | C13 | H5 | 103.0° | 119.9° |
| C8 | C7 | C6 | H12 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 16.8° | 0.3° |
| C8 | C7 | C6 | C5 | 0.7° | 0.0° |
| C8 | C7 | C6 | H13 | 179.4° | 180.0° |
| C7 | C8 | C9 | H14 | 163.2° | 179.8° |
| C9 | C8 | C7 | C6 | 12.2° | 0.2° |
| C8 | C9 | C10 | H14 | 180.0° | 179.9° |
| C8 | C9 | C10 | C5 | 8.9° | 0.1° |
| C9 | C8 | C7 | H12 | 167.8° | 179.7° |
| C8 | C9 | C10 | H15 | 171.0° | 180.0° |
| C7 | C6 | C5 | H13 | 180.0° | 180.0° |
| C7 | C6 | C5 | C10 | 8.4° | 0.3° |
| C7 | C6 | C5 | S2 | 179.0° | 180.0° |
| C13 | C14 | O16 | C17 | 175.5° | 179.7° |
| C14 | C13 | H4 | H5 | 123.9° | 120.0° |
| C14 | C13 | C12 | H6 | 82.3° | 60.1° |
| C14 | C13 | C12 | H7 | 35.9° | 60.0° |
| C14 | O16 | C17 | H1 | 180.0° | 180.0° |
| C14 | O16 | C17 | H2 | 60.0° | 59.9° |
| C14 | O16 | C17 | H3 | 60.0° | 60.0° |
| O16 | C14 | C13 | H4 | 38.0° | 60.3° |
| O16 | C14 | C13 | H5 | 84.7° | 59.7° |
| C9 | C10 | C5 | C6 | 3.8° | 0.2° |
| C9 | C10 | C5 | H15 | 180.0° | 179.9° |
| C9 | C10 | C5 | S2 | 176.2° | 180.0° |
| C6 | C5 | C10 | S2 | 172.4° | 179.8° |
| C6 | C5 | S2 | N1 | 29.3° | 90.0° |
| C6 | C5 | S2 | O3 | 147.3° | 156.4° |
| C6 | C5 | S2 | O4 | 89.5° | 23.6° |
| C5 | C6 | C7 | H12 | 179.3° | 180.0° |
| C6 | C5 | C10 | H15 | 176.2° | 179.7° |
| O16 | C17 | H1 | H2 | 120.0° | 120.1° |
| O16 | C17 | H1 | H3 | 120.0° | 120.0° |
| O16 | C17 | H2 | H3 | 120.0° | 120.0° |
| C10 | C5 | S2 | N1 | 158.6° | 89.8° |
| C10 | C5 | S2 | O3 | 40.6° | 23.8° |
| C10 | C5 | S2 | O4 | 82.5° | 156.7° |
| C10 | C5 | C6 | H13 | 171.7° | 179.8° |
| C5 | C10 | C9 | H14 | 171.0° | 180.0° |
| C5 | S2 | N1 | O3 | 112.6° | 113.5° |
| C5 | S2 | N1 | O4 | 115.8° | 113.5° |
| C5 | S2 | O3 | O4 | 115.2° | 122.9° |
| S2 | C5 | C6 | H13 | 1.0° | 0.0° |
| S2 | C5 | C10 | H15 | 3.8° | 0.1° |
| C5 | S2 | N1 | H16 | 180.0° | 150.0° |
| C5 | S2 | N1 | H17 | 60.0° | 30.0° |
| N1 | S2 | O3 | O4 | 128.2° | 123.0° |
| S2 | N1 | H16 | H17 | 120.0° | 180.0° |
| O3 | S2 | N1 | H16 | 67.4° | 36.5° |
| O3 | S2 | N1 | H17 | 52.6° | 143.5° |
| O4 | S2 | N1 | H16 | 64.2° | 96.5° |
| O4 | S2 | N1 | H17 | 175.8° | 83.6° |
| H1 | C17 | H2 | H3 | 119.9° | 120.0° |
| H4 | C13 | C12 | H6 | 159.0° | 180.0° |
| H4 | C13 | C12 | H7 | 82.8° | 59.9° |
| H5 | C13 | C12 | H6 | 36.3° | 60.0° |
| H5 | C13 | C12 | H7 | 154.5° | 180.0° |
| H9 | C23 | H10 | H11 | 120.0° | 119.9° |
| H12 | C7 | C6 | H13 | 0.6° | 0.1° |
| H14 | C9 | C10 | H15 | 9.0° | 0.1° |
