D3B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| O23 | C22 | doub | 1.22Å | 1.23Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | N20 | sing | 1.40Å | 1.42Å | |
| C22 | N20 | sing | 1.35Å | 1.38Å | |
| C22 | N24 | sing | 1.35Å | 1.37Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| N24 | C1 | sing | 1.40Å | 1.42Å | |
| O1 | C2 | sing | 1.36Å | 1.36Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | S2 | sing | 1.76Å | 1.77Å | |
| N5 | S2 | sing | 1.66Å | 1.61Å | |
| S2 | O4 | doub | 1.42Å | 1.43Å | |
| S2 | O3 | doub | 1.42Å | 1.43Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| N20 | H5 | sing | 0.97Å | 1.00Å | |
| N24 | H6 | sing | 0.97Å | 1.00Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C9 | C10 | 121.1° | 119.9° |
| C14 | C9 | C8 | 120.9° | 120.0° |
| C9 | C14 | H15 | 109.5° | 109.4° |
| C9 | C14 | H16 | 109.5° | 109.4° |
| C9 | C14 | H17 | 109.5° | 109.4° |
| C10 | C9 | C8 | 118.0° | 120.1° |
| C9 | C10 | C11 | 121.3° | 120.1° |
| C9 | C10 | H7 | 119.4° | 120.0° |
| C9 | C8 | C7 | 121.4° | 119.9° |
| C9 | C8 | H4 | 119.3° | 120.0° |
| C10 | C11 | C12 | 121.6° | 120.1° |
| C11 | C10 | H7 | 119.4° | 119.9° |
| C10 | C11 | H8 | 119.2° | 120.0° |
| C8 | C7 | C12 | 120.3° | 119.9° |
| C8 | C7 | N20 | 120.3° | 120.0° |
| C7 | C8 | H4 | 119.3° | 120.1° |
| O23 | C22 | N20 | 123.8° | 120.0° |
| O23 | C22 | N24 | 122.9° | 120.0° |
| C11 | C12 | C7 | 117.4° | 120.0° |
| C11 | C12 | C13 | 120.5° | 120.0° |
| C12 | C11 | H8 | 119.2° | 120.0° |
| C12 | C7 | N20 | 119.4° | 120.1° |
| C7 | C12 | C13 | 122.1° | 120.0° |
| C7 | N20 | C22 | 127.2° | 120.0° |
| C7 | N20 | H5 | 116.4° | 120.0° |
| N20 | C22 | N24 | 113.4° | 120.0° |
| C22 | N20 | H5 | 116.4° | 120.0° |
| C22 | N24 | C1 | 127.4° | 120.0° |
| C22 | N24 | H6 | 116.3° | 120.0° |
| C12 | C13 | H12 | 109.5° | 109.5° |
| C12 | C13 | H13 | 109.4° | 109.5° |
| C12 | C13 | H14 | 109.5° | 109.5° |
| N24 | C1 | C2 | 118.2° | 120.1° |
| N24 | C1 | C6 | 121.9° | 120.1° |
| C1 | N24 | H6 | 116.3° | 119.9° |
| O1 | C2 | C1 | 117.7° | 120.1° |
| O1 | C2 | C3 | 120.4° | 120.1° |
| C2 | O1 | H9 | 109.5° | 114.0° |
| C2 | C1 | C6 | 119.9° | 119.9° |
| C1 | C2 | C3 | 119.7° | 119.8° |
| C1 | C6 | C5 | 119.3° | 120.0° |
| C1 | C6 | H3 | 120.3° | 120.0° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C2 | C3 | H1 | 119.8° | 120.0° |
| C6 | C5 | C4 | 121.0° | 120.2° |
| C6 | C5 | S2 | 119.5° | 119.9° |
| C5 | C6 | H3 | 120.3° | 120.0° |
| C3 | C4 | C5 | 119.6° | 120.2° |
| C4 | C3 | H1 | 119.7° | 120.0° |
| C3 | C4 | H2 | 120.2° | 120.0° |
| C4 | C5 | S2 | 119.5° | 119.9° |
| C5 | C4 | H2 | 120.2° | 119.9° |
| C5 | S2 | N5 | 108.7° | 107.2° |
| C5 | S2 | O4 | 107.6° | 106.4° |
| C5 | S2 | O3 | 107.2° | 106.5° |
| N5 | S2 | O4 | 107.1° | 106.3° |
| N5 | S2 | O3 | 107.2° | 106.4° |
| S2 | N5 | H10 | 109.5° | 120.0° |
| S2 | N5 | H11 | 109.5° | 120.0° |
| O4 | S2 | O3 | 118.8° | 123.2° |
| H10 | N5 | H11 | 109.5° | 120.0° |
| H12 | C13 | H13 | 109.5° | 109.4° |
| H12 | C13 | H14 | 109.5° | 109.4° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H17 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C9 | C10 | C8 | 178.5° | 180.0° |
| C14 | C9 | C10 | C11 | 177.4° | 179.9° |
| C14 | C9 | C8 | C7 | 177.5° | 179.9° |
| C14 | C9 | C8 | H4 | 2.5° | 0.0° |
| C14 | C9 | C10 | H7 | 2.5° | 0.0° |
| C9 | C14 | H15 | H16 | 120.0° | 120.0° |
| C9 | C14 | H15 | H17 | 120.0° | 120.0° |
| C9 | C14 | H16 | H17 | 120.0° | 119.9° |
| C9 | C10 | C11 | H7 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 1.1° | 0.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.1° |
| C10 | C9 | C8 | H4 | 178.9° | 180.0° |
| C9 | C10 | C11 | H8 | 179.9° | 180.0° |
| C10 | C9 | C14 | H15 | 90.7° | 90.0° |
| C10 | C9 | C14 | H16 | 149.2° | 150.0° |
| C10 | C9 | C14 | H17 | 29.3° | 30.0° |
| C8 | C9 | C10 | C11 | 1.1° | 0.0° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | C12 | 0.2° | 0.0° |
| C9 | C8 | C7 | N20 | 179.0° | 179.7° |
| C8 | C9 | C10 | H7 | 178.9° | 180.0° |
| C8 | C9 | C14 | H15 | 90.8° | 90.0° |
| C8 | C9 | C14 | H16 | 29.3° | 30.1° |
| C8 | C9 | C14 | H17 | 149.2° | 150.0° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C10 | C11 | C12 | C7 | 1.4° | 0.1° |
| C10 | C11 | C12 | C13 | 176.5° | 179.8° |
| C8 | C7 | C12 | C11 | 1.4° | 0.1° |
| C8 | C7 | C12 | N20 | 179.2° | 179.8° |
| C8 | C7 | N20 | C22 | 48.6° | 34.8° |
| C8 | C7 | C12 | C13 | 176.5° | 179.8° |
| C8 | C7 | N20 | H5 | 131.3° | 145.2° |
| O23 | C22 | N20 | C7 | 15.1° | 4.7° |
| O23 | C22 | N20 | N24 | 179.8° | 180.0° |
| O23 | C22 | N24 | C1 | 171.3° | 5.7° |
| O23 | C22 | N20 | H5 | 164.9° | 175.3° |
| O23 | C22 | N24 | H6 | 8.7° | 174.4° |
| C11 | C12 | C7 | C13 | 177.9° | 179.7° |
| C11 | C12 | C7 | N20 | 177.8° | 179.7° |
| C12 | C11 | C10 | H7 | 179.9° | 180.0° |
| C11 | C12 | C13 | H12 | 88.9° | 89.7° |
| C11 | C12 | C13 | H13 | 151.0° | 30.3° |
| C11 | C12 | C13 | H14 | 31.1° | 150.3° |
| C12 | C7 | N20 | C22 | 132.2° | 145.4° |
| C12 | C7 | C8 | H4 | 179.8° | 180.0° |
| C12 | C7 | N20 | H5 | 47.9° | 34.6° |
| C7 | C12 | C11 | H8 | 178.6° | 180.0° |
| C7 | C12 | C13 | H12 | 88.9° | 90.0° |
| C7 | C12 | C13 | H13 | 31.1° | 150.0° |
| C7 | C12 | C13 | H14 | 151.1° | 30.0° |
| C7 | N20 | C22 | H5 | 180.0° | 180.0° |
| C7 | N20 | C22 | N24 | 165.1° | 175.3° |
| N20 | C7 | C12 | C13 | 4.3° | 0.0° |
| N20 | C7 | C8 | H4 | 1.0° | 0.2° |
| N20 | C22 | N24 | C1 | 8.9° | 174.3° |
| N20 | C22 | N24 | H6 | 171.1° | 5.6° |
| C22 | N24 | C1 | H6 | 180.0° | 179.9° |
| C22 | N24 | C1 | C2 | 74.0° | 154.7° |
| C22 | N24 | C1 | C6 | 107.4° | 24.7° |
| N24 | C22 | N20 | H5 | 14.9° | 4.7° |
| C13 | C12 | C11 | H8 | 3.4° | 0.3° |
| C12 | C13 | H12 | H13 | 120.0° | 120.0° |
| C12 | C13 | H12 | H14 | 120.0° | 120.0° |
| C12 | C13 | H13 | H14 | 119.9° | 120.1° |
| N24 | C1 | C2 | O1 | 18.1° | 0.0° |
| N24 | C1 | C2 | C6 | 178.6° | 179.4° |
| N24 | C1 | C2 | C3 | 178.5° | 179.9° |
| N24 | C1 | C6 | C5 | 177.4° | 179.7° |
| N24 | C1 | C6 | H3 | 2.6° | 0.4° |
| O1 | C2 | C1 | C3 | 163.4° | 179.9° |
| O1 | C2 | C1 | C6 | 163.3° | 179.4° |
| O1 | C2 | C3 | C4 | 163.6° | 179.4° |
| O1 | C2 | C3 | H1 | 16.4° | 0.4° |
| C2 | C1 | C6 | C5 | 1.2° | 0.3° |
| C1 | C2 | C3 | C4 | 0.7° | 0.5° |
| C1 | C2 | C3 | H1 | 179.3° | 179.7° |
| C2 | C1 | C6 | H3 | 178.8° | 179.8° |
| C2 | C1 | N24 | H6 | 106.0° | 25.4° |
| C1 | C2 | O1 | H9 | 180.0° | 90.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.5° |
| C1 | C6 | C5 | H3 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 1.6° | 0.0° |
| C1 | C6 | C5 | S2 | 175.2° | 179.9° |
| C6 | C1 | N24 | H6 | 72.6° | 155.3° |
| C2 | C3 | C4 | H1 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.3° | 0.2° |
| C2 | C3 | C4 | H2 | 179.7° | 179.8° |
| C3 | C2 | O1 | H9 | 16.7° | 90.0° |
| C6 | C5 | C4 | C3 | 0.9° | 0.0° |
| C6 | C5 | C4 | S2 | 176.9° | 179.9° |
| C6 | C5 | S2 | N5 | 32.8° | 90.1° |
| C6 | C5 | S2 | O4 | 82.8° | 156.5° |
| C6 | C5 | S2 | O3 | 148.4° | 23.5° |
| C6 | C5 | C4 | H2 | 179.1° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | S2 | 176.0° | 180.0° |
| C4 | C5 | S2 | N5 | 144.1° | 90.0° |
| C4 | C5 | S2 | O4 | 100.3° | 23.5° |
| C4 | C5 | S2 | O3 | 28.5° | 156.4° |
| C5 | C4 | C3 | H1 | 179.7° | 180.0° |
| C4 | C5 | C6 | H3 | 178.4° | 179.9° |
| C5 | S2 | N5 | O4 | 116.0° | 113.5° |
| C5 | S2 | N5 | O3 | 115.6° | 113.6° |
| C5 | S2 | O4 | O3 | 121.8° | 123.1° |
| S2 | C5 | C4 | H2 | 4.0° | 0.0° |
| S2 | C5 | C6 | H3 | 4.7° | 0.0° |
| C5 | S2 | N5 | H10 | 180.0° | 150.0° |
| C5 | S2 | N5 | H11 | 60.0° | 29.9° |
| N5 | S2 | O4 | O3 | 121.4° | 122.9° |
| S2 | N5 | H10 | H11 | 120.0° | 179.9° |
| O4 | S2 | N5 | H10 | 64.0° | 96.5° |
| O4 | S2 | N5 | H11 | 176.0° | 83.6° |
| O3 | S2 | N5 | H10 | 64.4° | 36.4° |
| O3 | S2 | N5 | H11 | 55.6° | 143.6° |
| H1 | C3 | C4 | H2 | 0.3° | 0.0° |
| H7 | C10 | C11 | H8 | 0.1° | 0.1° |
| H12 | C13 | H13 | H14 | 120.0° | 119.9° |
| H15 | C14 | H16 | H17 | 120.0° | 120.1° |
