BT0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.49Å | Aromatic |
| C18 | O23 | sing | 1.36Å | 1.37Å | |
| C17 | S16 | sing | 1.76Å | 1.60Å | |
| O23 | C24 | sing | 1.43Å | 1.43Å | |
| O26 | S16 | doub | 1.42Å | 1.43Å | |
| O25 | S16 | doub | 1.42Å | 1.44Å | |
| S16 | N15 | sing | 1.66Å | 1.60Å | |
| C9 | C10 | doub | 1.37Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| N15 | C4 | sing | 1.39Å | 1.35Å | |
| C3 | C4 | doub | 1.41Å | 1.49Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.36Å | Aromatic |
| C7 | C2 | sing | 1.40Å | 1.44Å | Aromatic |
| C7 | C12 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.47Å | Aromatic |
| C12 | O13 | doub | 1.22Å | 1.34Å | |
| C12 | N11 | sing | 1.36Å | 1.36Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | N11 | sing | 1.39Å | 1.36Å | |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N11 | C14 | sing | 1.47Å | 1.47Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| N15 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 120.9° | 120.1° |
| C20 | C21 | C22 | 121.1° | 120.0° |
| C21 | C20 | H6 | 119.6° | 119.9° |
| C20 | C21 | H7 | 119.4° | 120.0° |
| C20 | C19 | C18 | 120.2° | 119.9° |
| C20 | C19 | H5 | 119.9° | 120.1° |
| C19 | C20 | H6 | 119.6° | 119.9° |
| C21 | C22 | C17 | 120.3° | 120.1° |
| C22 | C21 | H7 | 119.4° | 120.0° |
| C21 | C22 | H8 | 119.9° | 119.9° |
| C19 | C18 | C17 | 119.2° | 119.9° |
| C19 | C18 | O23 | 119.4° | 120.1° |
| C18 | C19 | H5 | 119.9° | 120.0° |
| C22 | C17 | C18 | 118.4° | 119.9° |
| C22 | C17 | S16 | 120.1° | 120.0° |
| C17 | C22 | H8 | 119.8° | 120.0° |
| C17 | C18 | O23 | 121.5° | 120.0° |
| C18 | C17 | S16 | 121.6° | 120.1° |
| C18 | O23 | C24 | 118.5° | 117.0° |
| C17 | S16 | O26 | 109.5° | 106.4° |
| C17 | S16 | O25 | 108.9° | 106.4° |
| C17 | S16 | N15 | 110.3° | 107.2° |
| O23 | C24 | H9 | 109.5° | 109.5° |
| O23 | C24 | H10 | 109.5° | 109.5° |
| O23 | C24 | H11 | 109.5° | 109.4° |
| O26 | S16 | O25 | 109.9° | 123.2° |
| O26 | S16 | N15 | 108.4° | 106.4° |
| O25 | S16 | N15 | 109.8° | 106.4° |
| S16 | N15 | C4 | 119.3° | 120.0° |
| S16 | N15 | H16 | 107.0° | 120.0° |
| C10 | C9 | C8 | 122.1° | 123.1° |
| C9 | C10 | C3 | 121.1° | 119.0° |
| C9 | C10 | H1 | 119.4° | 120.5° |
| C10 | C9 | H15 | 118.9° | 118.4° |
| C9 | C8 | C7 | 116.2° | 119.7° |
| C9 | C8 | H14 | 121.9° | 120.1° |
| C8 | C9 | H15 | 118.9° | 118.5° |
| C10 | C3 | C4 | 127.2° | 125.7° |
| C10 | C3 | C2 | 117.4° | 117.3° |
| C3 | C10 | H1 | 119.4° | 120.6° |
| C8 | C7 | C2 | 121.7° | 116.7° |
| C8 | C7 | C12 | 140.9° | 139.0° |
| C7 | C8 | H14 | 121.9° | 120.2° |
| N15 | C4 | C3 | 120.6° | 120.9° |
| N15 | C4 | C5 | 120.2° | 120.9° |
| C4 | N15 | H16 | 106.9° | 120.0° |
| C4 | C3 | C2 | 115.4° | 117.0° |
| C3 | C4 | C5 | 119.2° | 118.2° |
| C3 | C2 | C7 | 121.5° | 124.2° |
| C3 | C2 | C1 | 125.2° | 125.2° |
| C2 | C7 | C12 | 97.4° | 104.3° |
| C7 | C2 | C1 | 113.3° | 110.5° |
| C7 | C12 | O13 | 121.4° | 126.0° |
| C7 | C12 | N11 | 114.8° | 108.0° |
| C4 | C5 | C6 | 123.2° | 122.9° |
| C4 | C5 | H12 | 118.4° | 118.6° |
| C2 | C1 | N11 | 105.2° | 106.9° |
| C2 | C1 | C6 | 117.9° | 116.4° |
| O13 | C12 | N11 | 123.8° | 126.0° |
| C12 | N11 | C1 | 109.2° | 110.3° |
| C12 | N11 | C14 | 126.9° | 124.9° |
| C5 | C6 | C1 | 119.1° | 120.2° |
| C6 | C5 | H12 | 118.4° | 118.5° |
| C5 | C6 | H13 | 120.5° | 119.9° |
| N11 | C1 | C6 | 136.9° | 136.8° |
| C1 | N11 | C14 | 123.9° | 124.8° |
| C1 | C6 | H13 | 120.4° | 119.9° |
| N11 | C14 | H2 | 109.5° | 109.5° |
| N11 | C14 | H3 | 109.5° | 109.5° |
| N11 | C14 | H4 | 109.5° | 109.5° |
| H2 | C14 | H3 | 109.5° | 109.4° |
| H2 | C14 | H4 | 109.5° | 109.5° |
| H3 | C14 | H4 | 109.4° | 109.4° |
| H9 | C24 | H10 | 109.5° | 109.5° |
| H9 | C24 | H11 | 109.4° | 109.5° |
| H10 | C24 | H11 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H6 | 180.0° | 179.7° |
| C20 | C21 | C22 | H7 | 180.0° | 179.8° |
| C21 | C20 | C19 | C18 | 0.1° | 0.0° |
| C20 | C21 | C22 | C17 | 0.1° | 0.5° |
| C21 | C20 | C19 | H5 | 180.0° | 180.0° |
| C20 | C21 | C22 | H8 | 179.9° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.3° |
| C20 | C19 | C18 | H5 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C20 | C19 | C18 | O23 | 179.8° | 180.0° |
| C19 | C20 | C21 | H7 | 179.9° | 180.0° |
| C21 | C22 | C17 | H8 | 180.0° | 179.5° |
| C21 | C22 | C17 | C18 | 0.1° | 0.5° |
| C21 | C22 | C17 | S16 | 179.9° | 179.7° |
| C22 | C21 | C20 | H6 | 179.9° | 180.0° |
| C19 | C18 | C17 | C22 | 0.1° | 0.2° |
| C19 | C18 | C17 | O23 | 179.7° | 180.0° |
| C19 | C18 | C17 | S16 | 179.9° | 180.0° |
| C19 | C18 | O23 | C24 | 20.8° | 0.0° |
| C18 | C19 | C20 | H6 | 179.9° | 179.7° |
| C22 | C17 | C18 | S16 | 180.0° | 179.8° |
| C22 | C17 | C18 | O23 | 179.8° | 179.8° |
| C22 | C17 | S16 | O26 | 112.8° | 2.2° |
| C22 | C17 | S16 | O25 | 7.5° | 130.7° |
| C22 | C17 | S16 | N15 | 128.0° | 115.8° |
| C17 | C22 | C21 | H7 | 179.9° | 179.7° |
| C17 | C18 | O23 | C24 | 158.9° | 180.0° |
| C18 | C17 | S16 | O26 | 67.2° | 177.6° |
| C18 | C17 | S16 | O25 | 172.5° | 49.5° |
| C18 | C17 | S16 | N15 | 52.0° | 64.0° |
| C17 | C18 | C19 | H5 | 179.9° | 180.0° |
| C18 | C17 | C22 | H8 | 180.0° | 180.0° |
| O23 | C18 | C17 | S16 | 0.2° | 0.0° |
| O23 | C18 | C19 | H5 | 0.2° | 0.0° |
| C18 | O23 | C24 | H9 | 180.0° | 60.0° |
| C18 | O23 | C24 | H10 | 60.0° | 60.1° |
| C18 | O23 | C24 | H11 | 60.0° | 180.0° |
| C17 | S16 | O26 | O25 | 119.6° | 123.0° |
| C17 | S16 | O26 | N15 | 120.4° | 114.1° |
| C17 | S16 | O25 | N15 | 120.8° | 114.0° |
| C17 | S16 | N15 | C4 | 84.5° | 60.5° |
| S16 | C17 | C22 | H8 | 0.0° | 0.2° |
| C17 | S16 | N15 | H16 | 154.1° | 119.6° |
| O23 | C24 | H9 | H10 | 120.0° | 120.1° |
| O23 | C24 | H9 | H11 | 120.0° | 120.0° |
| O23 | C24 | H10 | H11 | 120.0° | 119.9° |
| O26 | S16 | O25 | N15 | 119.2° | 123.0° |
| O26 | S16 | N15 | C4 | 155.6° | 53.1° |
| O26 | S16 | N15 | H16 | 34.2° | 126.9° |
| O25 | S16 | N15 | C4 | 35.5° | 174.0° |
| O25 | S16 | N15 | H16 | 85.9° | 6.1° |
| S16 | N15 | C4 | H16 | 121.4° | 179.9° |
| S16 | N15 | C4 | C3 | 84.1° | 144.5° |
| S16 | N15 | C4 | C5 | 95.1° | 35.6° |
| C10 | C9 | C8 | H15 | 180.0° | 180.0° |
| C9 | C10 | C3 | H1 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.9° | 0.0° |
| C9 | C10 | C3 | C4 | 179.9° | 179.9° |
| C9 | C10 | C3 | C2 | 0.9° | 0.0° |
| C10 | C9 | C8 | H14 | 179.1° | 179.9° |
| C8 | C9 | C10 | C3 | 1.1° | 0.0° |
| C9 | C8 | C7 | H14 | 180.0° | 179.9° |
| C9 | C8 | C7 | C2 | 0.5° | 0.0° |
| C9 | C8 | C7 | C12 | 179.1° | 180.0° |
| C8 | C9 | C10 | H1 | 178.9° | 179.9° |
| C10 | C3 | C4 | N15 | 0.6° | 0.0° |
| C10 | C3 | C4 | C2 | 179.2° | 179.9° |
| C10 | C3 | C2 | C7 | 0.5° | 0.0° |
| C10 | C3 | C4 | C5 | 179.9° | 179.9° |
| C10 | C3 | C2 | C1 | 179.8° | 180.0° |
| C3 | C10 | C9 | H15 | 178.9° | 180.0° |
| C8 | C7 | C2 | C3 | 0.4° | 0.0° |
| C8 | C7 | C2 | C12 | 179.8° | 180.0° |
| C8 | C7 | C2 | C1 | 179.9° | 180.0° |
| C8 | C7 | C12 | O13 | 0.5° | 0.1° |
| C8 | C7 | C12 | N11 | 179.6° | 180.0° |
| C7 | C8 | C9 | H15 | 179.1° | 180.0° |
| N15 | C4 | C3 | C5 | 179.3° | 179.9° |
| N15 | C4 | C3 | C2 | 179.8° | 180.0° |
| N15 | C4 | C5 | C6 | 179.5° | 179.8° |
| N15 | C4 | C5 | H12 | 0.6° | 0.0° |
| C4 | C3 | C2 | C7 | 179.8° | 179.9° |
| C4 | C3 | C2 | C1 | 0.5° | 0.1° |
| C3 | C4 | C5 | C6 | 1.3° | 0.3° |
| C4 | C3 | C10 | H1 | 0.1° | 0.0° |
| C3 | C4 | C5 | H12 | 178.7° | 179.9° |
| C3 | C4 | N15 | H16 | 154.5° | 35.5° |
| C3 | C2 | C7 | C1 | 179.7° | 180.0° |
| C3 | C2 | C7 | C12 | 179.4° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.1° |
| C3 | C2 | C1 | N11 | 179.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.4° | 0.2° |
| C2 | C3 | C10 | H1 | 179.1° | 180.0° |
| C2 | C7 | C12 | O13 | 179.8° | 179.9° |
| C2 | C7 | C12 | N11 | 0.1° | 0.0° |
| C7 | C2 | C1 | N11 | 0.7° | 0.0° |
| C7 | C2 | C1 | C6 | 179.9° | 179.8° |
| C2 | C7 | C8 | H14 | 179.4° | 179.9° |
| C12 | C7 | C2 | C1 | 0.4° | 0.0° |
| C7 | C12 | O13 | N11 | 179.9° | 179.9° |
| C7 | C12 | N11 | C1 | 0.6° | 0.0° |
| C7 | C12 | N11 | C14 | 178.8° | 179.8° |
| C12 | C7 | C8 | H14 | 0.9° | 0.1° |
| C4 | C5 | C6 | H12 | 180.0° | 179.7° |
| C4 | C5 | C6 | C1 | 1.1° | 0.5° |
| C4 | C5 | C6 | H13 | 178.9° | 179.6° |
| C5 | C4 | N15 | H16 | 26.3° | 144.4° |
| C2 | C1 | N11 | C12 | 0.7° | 0.0° |
| C2 | C1 | C6 | C5 | 0.6° | 0.4° |
| C2 | C1 | N11 | C6 | 179.2° | 179.8° |
| C2 | C1 | N11 | C14 | 179.1° | 179.8° |
| C2 | C1 | C6 | H13 | 179.4° | 179.7° |
| O13 | C12 | N11 | C1 | 179.3° | 179.9° |
| O13 | C12 | N11 | C14 | 1.1° | 0.2° |
| C12 | N11 | C1 | C14 | 178.3° | 179.7° |
| C12 | N11 | C1 | C6 | 179.9° | 179.7° |
| C12 | N11 | C14 | H2 | 180.0° | 89.7° |
| C12 | N11 | C14 | H3 | 60.0° | 30.3° |
| C12 | N11 | C14 | H4 | 60.0° | 150.3° |
| C5 | C6 | C1 | N11 | 178.5° | 179.9° |
| C5 | C6 | C1 | H13 | 180.0° | 179.9° |
| C1 | N11 | C14 | H2 | 2.0° | 90.0° |
| C1 | N11 | C14 | H3 | 118.0° | 150.0° |
| C1 | N11 | C14 | H4 | 122.0° | 30.0° |
| N11 | C1 | C6 | H13 | 1.5° | 0.0° |
| C6 | C1 | N11 | C14 | 1.8° | 0.0° |
| C1 | C6 | C5 | H12 | 178.8° | 179.8° |
| N11 | C14 | H2 | H3 | 120.0° | 120.0° |
| N11 | C14 | H2 | H4 | 120.0° | 120.0° |
| N11 | C14 | H3 | H4 | 120.0° | 120.0° |
| H1 | C10 | C9 | H15 | 1.1° | 0.1° |
| H2 | C14 | H3 | H4 | 120.0° | 120.0° |
| H5 | C19 | C20 | H6 | 0.1° | 0.3° |
| H6 | C20 | C21 | H7 | 0.1° | 0.3° |
| H7 | C21 | C22 | H8 | 0.1° | 0.3° |
| H9 | C24 | H10 | H11 | 120.0° | 120.0° |
| H12 | C5 | C6 | H13 | 1.1° | 0.1° |
| H14 | C8 | C9 | H15 | 0.9° | 0.0° |
