947
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C10 | sing | 1.48Å | 1.49Å | |
| C19 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| N7 | C2 | doub | 1.30Å | 1.30Å | Aromatic |
| N7 | C12 | sing | 1.32Å | 1.37Å | Aromatic |
| N6 | C2 | sing | 1.39Å | 1.37Å | |
| N6 | C5 | sing | 1.35Å | 1.38Å | |
| C10 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| N3 | C5 | sing | 1.35Å | 1.37Å | |
| N3 | S1 | sing | 1.66Å | 1.63Å | |
| C25 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| O15 | S1 | doub | 1.42Å | 1.43Å | |
| C2 | S4 | sing | 1.71Å | 1.73Å | Aromatic |
| C12 | C8 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | S1 | sing | 1.76Å | 1.75Å | |
| C9 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | O17 | doub | 1.22Å | 1.22Å | |
| S1 | O14 | doub | 1.42Å | 1.43Å | |
| C11 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C21 | sing | 1.51Å | 1.64Å | |
| C8 | S4 | sing | 1.76Å | 1.73Å | Aromatic |
| C8 | BR2 | sing | 1.89Å | 1.88Å | |
| C21 | C24 | sing | 1.53Å | 1.52Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | 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 | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| N6 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C26 | C27 | 120.5° | 120.1° |
| C26 | C23 | C19 | 120.7° | 119.9° |
| C26 | C23 | H8 | 119.7° | 120.1° |
| C23 | C26 | H13 | 119.8° | 120.0° |
| C26 | C27 | C25 | 119.7° | 120.2° |
| C27 | C26 | H13 | 119.8° | 119.9° |
| C26 | C27 | H14 | 120.1° | 119.9° |
| C23 | C19 | C10 | 121.2° | 120.1° |
| C23 | C19 | C22 | 118.0° | 119.8° |
| C19 | C23 | H8 | 119.7° | 120.0° |
| C18 | C16 | C10 | 120.9° | 119.9° |
| C16 | C18 | C9 | 119.4° | 120.1° |
| C18 | C16 | H3 | 119.6° | 120.1° |
| C16 | C18 | H4 | 120.3° | 119.9° |
| C16 | C10 | C19 | 119.5° | 120.2° |
| C16 | C10 | C11 | 118.9° | 119.7° |
| C10 | C16 | H3 | 119.6° | 120.0° |
| C27 | C25 | C22 | 120.2° | 120.2° |
| C27 | C25 | H12 | 119.9° | 120.0° |
| C25 | C27 | H14 | 120.2° | 119.9° |
| C18 | C9 | S1 | 120.5° | 119.9° |
| C18 | C9 | C13 | 121.0° | 120.3° |
| C9 | C18 | H4 | 120.3° | 120.0° |
| C10 | C19 | C22 | 120.7° | 120.1° |
| C19 | C10 | C11 | 121.6° | 120.1° |
| C19 | C22 | C25 | 121.0° | 119.8° |
| C19 | C22 | H7 | 119.5° | 120.1° |
| C2 | N7 | C12 | 110.3° | 116.9° |
| N7 | C2 | N6 | 119.4° | 124.9° |
| N7 | C2 | S4 | 115.6° | 110.2° |
| N7 | C12 | C8 | 115.1° | 114.5° |
| N7 | C12 | H2 | 122.4° | 122.7° |
| C2 | N6 | C5 | 125.5° | 120.0° |
| N6 | C2 | S4 | 124.7° | 125.0° |
| C2 | N6 | H16 | 117.2° | 120.0° |
| N6 | C5 | N3 | 116.4° | 120.0° |
| N6 | C5 | O17 | 122.9° | 120.0° |
| C5 | N6 | H16 | 117.2° | 120.0° |
| C10 | C11 | C13 | 119.5° | 119.9° |
| C10 | C11 | C21 | 122.1° | 120.0° |
| C5 | N3 | S1 | 123.8° | 120.0° |
| N3 | C5 | O17 | 120.7° | 120.0° |
| C5 | N3 | H15 | 118.1° | 120.0° |
| N3 | S1 | O15 | 108.1° | 106.4° |
| N3 | S1 | C9 | 107.7° | 107.2° |
| N3 | S1 | O14 | 105.6° | 106.4° |
| S1 | N3 | H15 | 118.1° | 120.0° |
| C25 | C22 | H7 | 119.5° | 120.1° |
| C22 | C25 | H12 | 119.9° | 119.9° |
| O15 | S1 | C9 | 108.4° | 106.4° |
| O15 | S1 | O14 | 119.0° | 123.2° |
| C2 | S4 | C8 | 87.3° | 90.3° |
| C12 | C8 | S4 | 111.6° | 108.1° |
| C12 | C8 | BR2 | 127.4° | 126.0° |
| C8 | C12 | H2 | 122.4° | 122.7° |
| S1 | C9 | C13 | 118.4° | 119.8° |
| C9 | S1 | O14 | 107.4° | 106.4° |
| C9 | C13 | C11 | 120.3° | 120.1° |
| C9 | C13 | H1 | 119.8° | 120.0° |
| C13 | C11 | C21 | 118.4° | 120.1° |
| C11 | C13 | H1 | 119.8° | 120.0° |
| C11 | C21 | C24 | 115.2° | 109.5° |
| C11 | C21 | H5 | 108.0° | 109.5° |
| C11 | C21 | H6 | 108.0° | 109.5° |
| S4 | C8 | BR2 | 121.0° | 125.9° |
| C24 | C21 | H5 | 108.0° | 109.4° |
| C24 | C21 | H6 | 108.0° | 109.5° |
| C21 | C24 | H9 | 109.5° | 109.5° |
| C21 | C24 | H10 | 109.5° | 109.5° |
| C21 | C24 | H11 | 109.5° | 109.5° |
| H5 | C21 | H6 | 109.5° | 109.5° |
| H9 | C24 | H10 | 109.5° | 109.4° |
| H9 | C24 | H11 | 109.5° | 109.5° |
| H10 | C24 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C26 | C27 | H13 | 180.0° | 179.9° |
| C26 | C23 | C19 | H8 | 180.0° | 179.9° |
| C23 | C26 | C27 | C25 | 0.6° | 0.4° |
| C26 | C23 | C19 | C10 | 177.1° | 179.9° |
| C26 | C23 | C19 | C22 | 1.1° | 0.3° |
| C23 | C26 | C27 | H14 | 179.4° | 179.9° |
| C27 | C26 | C23 | C19 | 1.0° | 0.1° |
| C26 | C27 | C25 | H14 | 180.0° | 179.7° |
| C26 | C27 | C25 | C22 | 0.3° | 0.3° |
| C27 | C26 | C23 | H8 | 178.9° | 180.0° |
| C26 | C27 | C25 | H12 | 179.7° | 179.7° |
| C23 | C19 | C10 | C16 | 76.2° | 56.6° |
| C23 | C19 | C10 | C22 | 175.8° | 179.7° |
| C23 | C19 | C10 | C11 | 104.3° | 123.7° |
| C23 | C19 | C22 | C25 | 0.8° | 0.3° |
| C23 | C19 | C22 | H7 | 179.2° | 179.8° |
| C19 | C23 | C26 | H13 | 179.0° | 179.9° |
| C18 | C16 | C10 | H3 | 180.0° | 179.9° |
| C16 | C18 | C9 | H4 | 180.0° | 179.9° |
| C18 | C16 | C10 | C19 | 179.0° | 179.9° |
| C18 | C16 | C10 | C11 | 0.5° | 0.4° |
| C16 | C18 | C9 | S1 | 178.9° | 179.9° |
| C16 | C18 | C9 | C13 | 1.9° | 0.3° |
| C10 | C16 | C18 | C9 | 1.4° | 0.1° |
| C16 | C10 | C19 | C11 | 179.5° | 179.7° |
| C16 | C10 | C19 | C22 | 108.0° | 123.1° |
| C16 | C10 | C11 | C13 | 0.1° | 0.3° |
| C16 | C10 | C11 | C21 | 180.0° | 180.0° |
| C10 | C16 | C18 | H4 | 178.6° | 180.0° |
| C27 | C25 | C22 | C19 | 0.4° | 0.0° |
| C27 | C25 | C22 | H12 | 180.0° | 179.9° |
| C27 | C25 | C22 | H7 | 179.6° | 179.9° |
| C25 | C27 | C26 | H13 | 179.5° | 179.8° |
| C18 | C9 | S1 | N3 | 83.9° | 90.3° |
| C18 | C9 | S1 | O15 | 32.9° | 156.1° |
| C18 | C9 | S1 | C13 | 177.1° | 179.6° |
| C18 | C9 | S1 | O14 | 162.7° | 23.2° |
| C18 | C9 | C13 | C11 | 1.5° | 0.3° |
| C18 | C9 | C13 | H1 | 178.5° | 179.8° |
| C9 | C18 | C16 | H3 | 178.6° | 179.9° |
| C10 | C19 | C22 | C25 | 176.8° | 180.0° |
| C19 | C10 | C11 | C13 | 179.4° | 179.9° |
| C19 | C10 | C11 | C21 | 0.4° | 0.3° |
| C19 | C10 | C16 | H3 | 1.0° | 0.1° |
| C10 | C19 | C22 | H7 | 3.2° | 0.1° |
| C10 | C19 | C23 | H8 | 2.9° | 0.1° |
| C22 | C19 | C10 | C11 | 71.5° | 56.7° |
| C19 | C22 | C25 | H7 | 180.0° | 179.9° |
| C22 | C19 | C23 | H8 | 178.8° | 179.6° |
| C19 | C22 | C25 | H12 | 179.6° | 179.9° |
| N7 | C2 | N6 | S4 | 173.8° | 180.0° |
| N7 | C2 | N6 | C5 | 157.7° | 0.0° |
| C2 | N7 | C12 | C8 | 2.0° | 0.0° |
| N7 | C2 | S4 | C8 | 1.8° | 0.0° |
| C2 | N7 | C12 | H2 | 178.0° | 180.0° |
| N7 | C2 | N6 | H16 | 22.2° | 180.0° |
| C12 | N7 | C2 | N6 | 176.8° | 180.0° |
| C12 | N7 | C2 | S4 | 2.4° | 0.0° |
| N7 | C12 | C8 | H2 | 180.0° | 180.0° |
| N7 | C12 | C8 | S4 | 0.7° | 0.0° |
| N7 | C12 | C8 | BR2 | 179.9° | 179.7° |
| C2 | N6 | C5 | H16 | 180.0° | 180.0° |
| C2 | N6 | C5 | N3 | 176.3° | 179.7° |
| C2 | N6 | C5 | O17 | 4.7° | 0.0° |
| N6 | C2 | S4 | C8 | 175.8° | 180.0° |
| N6 | C5 | N3 | O17 | 179.0° | 179.7° |
| N6 | C5 | N3 | S1 | 179.0° | 179.8° |
| C5 | N6 | C2 | S4 | 16.1° | 180.0° |
| N6 | C5 | N3 | H15 | 1.0° | 0.4° |
| C10 | C11 | C13 | C9 | 0.6° | 0.0° |
| C10 | C11 | C13 | C21 | 179.9° | 179.6° |
| C10 | C11 | C21 | C24 | 109.3° | 79.4° |
| C10 | C11 | C13 | H1 | 179.4° | 179.9° |
| C11 | C10 | C16 | H3 | 179.5° | 179.8° |
| C10 | C11 | C21 | H5 | 11.5° | 160.7° |
| C10 | C11 | C21 | H6 | 129.9° | 40.6° |
| C5 | N3 | S1 | H15 | 180.0° | 179.9° |
| C5 | N3 | S1 | O15 | 156.8° | 178.6° |
| C5 | N3 | S1 | C9 | 86.2° | 65.0° |
| C5 | N3 | S1 | O14 | 28.4° | 48.5° |
| N3 | C5 | N6 | H16 | 3.7° | 0.3° |
| N3 | S1 | O15 | C9 | 116.5° | 114.1° |
| N3 | S1 | O15 | O14 | 120.4° | 123.0° |
| N3 | S1 | C9 | O14 | 113.4° | 113.5° |
| N3 | S1 | C9 | C13 | 98.9° | 90.1° |
| S1 | N3 | C5 | O17 | 2.0° | 0.1° |
| C22 | C25 | C27 | H14 | 179.7° | 179.9° |
| O15 | S1 | C9 | O14 | 129.8° | 133.0° |
| O15 | S1 | C9 | C13 | 144.3° | 23.5° |
| O15 | S1 | N3 | H15 | 23.2° | 1.6° |
| C2 | S4 | C8 | C12 | 0.5° | 0.0° |
| C2 | S4 | C8 | BR2 | 178.7° | 179.7° |
| S4 | C2 | N6 | H16 | 164.0° | 0.0° |
| C12 | C8 | S4 | BR2 | 179.2° | 179.7° |
| S1 | C9 | C13 | C11 | 178.6° | 179.9° |
| S1 | C9 | C13 | H1 | 1.4° | 0.1° |
| S1 | C9 | C18 | H4 | 1.1° | 0.1° |
| C9 | S1 | N3 | H15 | 93.8° | 115.1° |
| C13 | C9 | S1 | O14 | 14.4° | 156.4° |
| C9 | C13 | C11 | H1 | 180.0° | 179.9° |
| C9 | C13 | C11 | C21 | 179.6° | 179.6° |
| C13 | C9 | C18 | H4 | 178.1° | 179.7° |
| O17 | C5 | N3 | H15 | 178.0° | 179.9° |
| O17 | C5 | N6 | H16 | 175.3° | 180.0° |
| O14 | S1 | N3 | H15 | 151.6° | 131.4° |
| C13 | C11 | C21 | C24 | 70.6° | 100.3° |
| C13 | C11 | C21 | H5 | 168.6° | 19.7° |
| C13 | C11 | C21 | H6 | 50.3° | 139.7° |
| C11 | C21 | C24 | H5 | 120.8° | 120.0° |
| C11 | C21 | C24 | H6 | 120.8° | 120.0° |
| C21 | C11 | C13 | H1 | 0.5° | 0.3° |
| C11 | C21 | H5 | H6 | 117.4° | 120.0° |
| C11 | C21 | C24 | H9 | 180.0° | 63.8° |
| C11 | C21 | C24 | H10 | 60.0° | 56.2° |
| C11 | C21 | C24 | H11 | 60.0° | 176.1° |
| S4 | C8 | C12 | H2 | 179.3° | 180.0° |
| BR2 | C8 | C12 | H2 | 0.1° | 0.3° |
| C24 | C21 | H5 | H6 | 117.4° | 120.0° |
| C21 | C24 | H9 | H10 | 120.0° | 120.0° |
| C21 | C24 | H9 | H11 | 120.0° | 120.0° |
| C21 | C24 | H10 | H11 | 120.0° | 120.0° |
| H3 | C16 | C18 | H4 | 1.4° | 0.1° |
| H5 | C21 | C24 | H9 | 59.2° | 176.2° |
| H5 | C21 | C24 | H10 | 179.2° | 63.8° |
| H5 | C21 | C24 | H11 | 60.8° | 56.1° |
| H6 | C21 | C24 | H9 | 59.2° | 56.2° |
| H6 | C21 | C24 | H10 | 60.8° | 176.2° |
| H6 | C21 | C24 | H11 | 179.2° | 63.9° |
| H7 | C22 | C25 | H12 | 0.4° | 0.0° |
| H8 | C23 | C26 | H13 | 1.0° | 0.2° |
| H9 | C24 | H10 | H11 | 120.0° | 120.0° |
| H12 | C25 | C27 | H14 | 0.3° | 0.0° |
| H13 | C26 | C27 | H14 | 0.6° | 0.0° |
