731
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | N6 | doub | 1.29Å | 1.30Å | Aromatic |
| C12 | S10 | sing | 1.71Å | 1.72Å | Aromatic |
| N6 | C7 | sing | 1.31Å | 1.38Å | Aromatic |
| S10 | C2 | sing | 1.76Å | 1.71Å | Aromatic |
| C7 | C20 | sing | 1.51Å | 1.49Å | |
| C7 | C2 | doub | 1.35Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.45Å | |
| C3 | C4 | doub | 1.37Å | 1.41Å | Aromatic |
| C3 | N5 | sing | 1.36Å | 1.34Å | Aromatic |
| C4 | C1 | sing | 1.41Å | 1.38Å | Aromatic |
| N5 | N9 | sing | 1.28Å | 1.36Å | Aromatic |
| C1 | N9 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | C8 | sing | 1.48Å | 1.49Å | |
| C16 | N11 | sing | 1.47Å | 1.46Å | |
| C16 | C18 | sing | 1.53Å | 1.51Å | |
| C8 | N11 | sing | 1.35Å | 1.33Å | |
| C8 | O14 | doub | 1.22Å | 1.22Å | |
| N11 | C15 | sing | 1.47Å | 1.46Å | |
| C18 | N13 | sing | 1.47Å | 1.46Å | |
| C15 | C17 | sing | 1.53Å | 1.51Å | |
| N13 | C19 | sing | 1.40Å | 1.37Å | |
| N13 | C17 | sing | 1.47Å | 1.46Å | |
| C23 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C4 | H20 | sing | 1.08Å | 1.08Å | |
| N5 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C12 | N6 | 123.7° | 124.8° |
| C21 | C12 | S10 | 122.0° | 124.8° |
| C12 | C21 | H12 | 109.5° | 109.5° |
| C12 | C21 | H13 | 109.5° | 109.4° |
| C12 | C21 | H14 | 109.5° | 109.4° |
| N6 | C12 | S10 | 114.3° | 110.4° |
| C12 | N6 | C7 | 111.2° | 117.3° |
| C12 | S10 | C2 | 90.2° | 90.3° |
| N6 | C7 | C20 | 117.9° | 122.9° |
| N6 | C7 | C2 | 115.0° | 114.2° |
| S10 | C2 | C7 | 109.1° | 107.8° |
| S10 | C2 | C3 | 120.3° | 126.1° |
| C20 | C7 | C2 | 127.0° | 122.9° |
| C7 | C20 | H9 | 109.5° | 109.5° |
| C7 | C20 | H10 | 109.5° | 109.5° |
| C7 | C20 | H11 | 109.5° | 109.5° |
| C7 | C2 | C3 | 130.6° | 126.1° |
| C2 | C3 | C4 | 126.7° | 126.6° |
| C2 | C3 | N5 | 122.3° | 126.6° |
| C4 | C3 | N5 | 111.0° | 106.8° |
| C3 | C4 | C1 | 105.0° | 105.4° |
| C3 | C4 | H20 | 127.5° | 127.3° |
| C3 | N5 | N9 | 104.8° | 109.9° |
| C3 | N5 | H21 | 127.6° | 125.1° |
| C4 | C1 | N9 | 107.0° | 107.3° |
| C4 | C1 | C8 | 127.3° | 126.3° |
| C1 | C4 | H20 | 127.5° | 127.3° |
| N5 | N9 | C1 | 112.2° | 110.5° |
| N9 | N5 | H21 | 127.6° | 125.0° |
| N9 | C1 | C8 | 125.6° | 126.3° |
| C1 | C8 | N11 | 119.9° | 120.0° |
| C1 | C8 | O14 | 119.0° | 120.0° |
| N11 | C16 | C18 | 110.1° | 108.6° |
| C16 | N11 | C8 | 126.0° | 120.9° |
| C16 | N11 | C15 | 113.3° | 118.2° |
| N11 | C16 | H3 | 109.3° | 109.6° |
| N11 | C16 | H4 | 109.3° | 109.7° |
| C16 | C18 | N13 | 109.7° | 109.3° |
| C18 | C16 | H3 | 109.3° | 109.6° |
| C18 | C16 | H4 | 109.3° | 109.6° |
| C16 | C18 | H7 | 109.4° | 109.4° |
| C16 | C18 | H8 | 109.4° | 109.5° |
| N11 | C8 | O14 | 121.0° | 120.0° |
| C8 | N11 | C15 | 120.7° | 120.9° |
| N11 | C15 | C17 | 110.2° | 108.5° |
| N11 | C15 | H1 | 109.3° | 109.6° |
| N11 | C15 | H2 | 109.3° | 109.8° |
| C18 | N13 | C19 | 118.5° | 111.0° |
| C18 | N13 | C17 | 112.4° | 111.3° |
| N13 | C18 | H7 | 109.4° | 109.5° |
| N13 | C18 | H8 | 109.4° | 109.5° |
| C15 | C17 | N13 | 109.9° | 109.3° |
| C17 | C15 | H1 | 109.3° | 109.6° |
| C17 | C15 | H2 | 109.3° | 109.7° |
| C15 | C17 | H5 | 109.4° | 109.5° |
| C15 | C17 | H6 | 109.4° | 109.5° |
| C19 | N13 | C17 | 120.3° | 111.0° |
| N13 | C19 | C23 | 120.2° | 120.0° |
| N13 | C19 | C22 | 120.3° | 120.1° |
| N13 | C17 | H5 | 109.4° | 109.5° |
| N13 | C17 | H6 | 109.3° | 109.5° |
| C19 | C23 | C24 | 120.0° | 119.9° |
| C23 | C19 | C22 | 119.4° | 119.9° |
| C19 | C23 | H16 | 120.0° | 120.1° |
| C23 | C24 | C26 | 120.4° | 120.1° |
| C24 | C23 | H16 | 120.0° | 120.0° |
| C23 | C24 | H17 | 119.8° | 120.0° |
| C19 | C22 | C25 | 119.9° | 120.0° |
| C19 | C22 | H15 | 120.0° | 120.0° |
| C24 | C26 | C25 | 119.9° | 120.1° |
| C26 | C24 | H17 | 119.8° | 120.0° |
| C24 | C26 | H19 | 120.1° | 119.9° |
| C22 | C25 | C26 | 120.4° | 120.1° |
| C25 | C22 | H15 | 120.1° | 120.1° |
| C22 | C25 | H18 | 119.8° | 120.0° |
| C26 | C25 | H18 | 119.8° | 119.9° |
| C25 | C26 | H19 | 120.0° | 119.9° |
| H1 | C15 | H2 | 109.5° | 109.6° |
| H3 | C16 | H4 | 109.5° | 109.7° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H7 | C18 | H8 | 109.5° | 109.6° |
| H9 | C20 | H10 | 109.4° | 109.5° |
| H9 | C20 | H11 | 109.4° | 109.4° |
| H10 | C20 | H11 | 109.5° | 109.4° |
| H12 | C21 | H13 | 109.5° | 109.5° |
| H12 | C21 | H14 | 109.4° | 109.6° |
| H13 | C21 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C12 | N6 | S10 | 178.9° | 179.7° |
| C21 | C12 | N6 | C7 | 179.9° | 180.0° |
| C21 | C12 | S10 | C2 | 178.9° | 180.0° |
| C12 | C21 | H12 | H13 | 120.0° | 119.9° |
| C12 | C21 | H12 | H14 | 120.0° | 120.0° |
| C12 | C21 | H13 | H14 | 120.0° | 119.9° |
| N6 | C12 | S10 | C2 | 2.1° | 0.3° |
| C12 | N6 | C7 | C20 | 179.8° | 179.9° |
| C12 | N6 | C7 | C2 | 0.8° | 0.1° |
| N6 | C12 | C21 | H12 | 0.0° | 90.1° |
| N6 | C12 | C21 | H13 | 120.0° | 150.0° |
| N6 | C12 | C21 | H14 | 120.0° | 30.0° |
| S10 | C12 | N6 | C7 | 1.2° | 0.2° |
| C12 | S10 | C2 | C7 | 2.4° | 0.2° |
| C12 | S10 | C2 | C3 | 179.9° | 179.9° |
| S10 | C12 | C21 | H12 | 178.9° | 90.2° |
| S10 | C12 | C21 | H13 | 58.9° | 29.7° |
| S10 | C12 | C21 | H14 | 61.2° | 149.7° |
| N6 | C7 | C2 | S10 | 2.3° | 0.1° |
| N6 | C7 | C20 | C2 | 178.9° | 179.9° |
| N6 | C7 | C2 | C3 | 179.4° | 180.0° |
| N6 | C7 | C20 | H9 | 0.0° | 90.0° |
| N6 | C7 | C20 | H10 | 120.0° | 30.0° |
| N6 | C7 | C20 | H11 | 120.0° | 150.0° |
| S10 | C2 | C7 | C20 | 178.8° | 179.9° |
| S10 | C2 | C7 | C3 | 177.1° | 179.8° |
| S10 | C2 | C3 | C4 | 51.6° | 34.9° |
| S10 | C2 | C3 | N5 | 128.0° | 145.4° |
| C20 | C7 | C2 | C3 | 1.6° | 0.1° |
| C7 | C20 | H9 | H10 | 120.0° | 120.1° |
| C7 | C20 | H9 | H11 | 120.0° | 120.0° |
| C7 | C20 | H10 | H11 | 120.0° | 120.0° |
| C7 | C2 | C3 | C4 | 125.3° | 144.9° |
| C7 | C2 | C3 | N5 | 55.1° | 34.8° |
| C2 | C7 | C20 | H9 | 178.9° | 89.9° |
| C2 | C7 | C20 | H10 | 58.9° | 150.0° |
| C2 | C7 | C20 | H11 | 61.1° | 30.0° |
| C2 | C3 | C4 | N5 | 179.6° | 179.8° |
| C2 | C3 | C4 | C1 | 179.6° | 180.0° |
| C2 | C3 | N5 | N9 | 178.8° | 179.8° |
| C2 | C3 | C4 | H20 | 0.4° | 0.1° |
| C2 | C3 | N5 | H21 | 1.1° | 0.0° |
| C3 | C4 | C1 | H20 | 180.0° | 179.9° |
| C4 | C3 | N5 | N9 | 1.5° | 0.4° |
| C3 | C4 | C1 | N9 | 0.3° | 0.0° |
| C3 | C4 | C1 | C8 | 177.0° | 179.7° |
| C4 | C3 | N5 | H21 | 178.5° | 179.8° |
| N5 | C3 | C4 | C1 | 0.8° | 0.2° |
| C3 | N5 | N9 | H21 | 180.0° | 179.8° |
| C3 | N5 | N9 | C1 | 1.7° | 0.4° |
| N5 | C3 | C4 | H20 | 179.2° | 179.8° |
| C4 | C1 | N9 | N5 | 1.3° | 0.3° |
| C4 | C1 | N9 | C8 | 176.8° | 179.7° |
| C4 | C1 | C8 | N11 | 63.6° | 173.0° |
| C4 | C1 | C8 | O14 | 113.3° | 7.0° |
| N5 | N9 | C1 | C8 | 178.1° | 180.0° |
| N9 | C1 | C8 | N11 | 120.2° | 7.4° |
| N9 | C1 | C8 | O14 | 62.9° | 172.6° |
| N9 | C1 | C4 | H20 | 179.7° | 179.9° |
| C1 | N9 | N5 | H21 | 178.3° | 179.8° |
| C1 | C8 | N11 | C16 | 2.2° | 173.5° |
| C1 | C8 | N11 | O14 | 176.8° | 180.0° |
| C1 | C8 | N11 | C15 | 178.0° | 6.5° |
| C8 | C1 | C4 | H20 | 3.0° | 0.2° |
| N11 | C16 | C18 | H3 | 120.1° | 119.7° |
| N11 | C16 | C18 | H4 | 120.1° | 119.8° |
| C16 | N11 | C8 | C15 | 179.8° | 180.0° |
| C16 | N11 | C8 | O14 | 179.0° | 6.5° |
| N11 | C16 | C18 | N13 | 55.5° | 53.8° |
| C16 | N11 | C15 | C17 | 55.3° | 51.2° |
| C16 | N11 | C15 | H1 | 64.8° | 170.9° |
| C16 | N11 | C15 | H2 | 175.4° | 68.7° |
| N11 | C16 | H3 | H4 | 119.7° | 120.5° |
| N11 | C16 | C18 | H7 | 64.5° | 66.1° |
| N11 | C16 | C18 | H8 | 175.6° | 173.8° |
| C18 | C16 | N11 | C8 | 124.0° | 128.8° |
| C18 | C16 | N11 | C15 | 55.7° | 51.2° |
| C16 | C18 | N13 | H7 | 120.0° | 119.9° |
| C16 | C18 | N13 | H8 | 120.0° | 120.0° |
| C16 | C18 | N13 | C19 | 154.2° | 172.8° |
| C16 | C18 | N13 | C17 | 58.2° | 63.1° |
| C18 | C16 | H3 | H4 | 119.8° | 120.4° |
| C16 | C18 | H7 | H8 | 119.9° | 120.1° |
| C8 | N11 | C15 | C17 | 124.5° | 128.8° |
| C8 | N11 | C15 | H1 | 115.4° | 9.1° |
| C8 | N11 | C15 | H2 | 4.4° | 111.3° |
| C8 | N11 | C16 | H3 | 4.0° | 111.5° |
| C8 | N11 | C16 | H4 | 115.8° | 9.1° |
| O14 | C8 | N11 | C15 | 1.2° | 173.5° |
| N11 | C15 | C17 | H1 | 120.1° | 119.7° |
| N11 | C15 | C17 | H2 | 120.1° | 119.9° |
| N11 | C15 | C17 | N13 | 54.7° | 53.8° |
| N11 | C15 | H1 | H2 | 119.7° | 120.5° |
| C15 | N11 | C16 | H3 | 175.8° | 68.5° |
| C15 | N11 | C16 | H4 | 64.4° | 170.9° |
| N11 | C15 | C17 | H5 | 174.8° | 173.8° |
| N11 | C15 | C17 | H6 | 65.4° | 66.1° |
| C18 | N13 | C17 | C15 | 57.9° | 63.1° |
| C18 | N13 | C19 | C17 | 145.0° | 124.4° |
| C18 | N13 | C19 | C23 | 27.8° | 0.3° |
| C18 | N13 | C19 | C22 | 152.4° | 180.0° |
| N13 | C18 | C16 | H3 | 175.6° | 65.9° |
| N13 | C18 | C16 | H4 | 64.6° | 173.6° |
| C18 | N13 | C17 | H5 | 178.0° | 176.9° |
| C18 | N13 | C17 | H6 | 62.2° | 56.9° |
| N13 | C18 | H7 | H8 | 119.9° | 120.1° |
| C15 | C17 | N13 | C19 | 155.2° | 172.7° |
| C15 | C17 | N13 | H5 | 120.1° | 120.0° |
| C15 | C17 | N13 | H6 | 120.1° | 120.0° |
| C17 | C15 | H1 | H2 | 119.7° | 120.4° |
| C15 | C17 | H5 | H6 | 119.8° | 120.1° |
| N13 | C19 | C23 | C22 | 179.9° | 179.6° |
| N13 | C19 | C23 | C24 | 179.8° | 179.7° |
| N13 | C19 | C22 | C25 | 179.5° | 179.7° |
| C19 | N13 | C17 | H5 | 35.1° | 52.7° |
| C19 | N13 | C17 | H6 | 84.7° | 67.3° |
| C19 | N13 | C18 | H7 | 85.8° | 67.4° |
| C19 | N13 | C18 | H8 | 34.1° | 52.8° |
| N13 | C19 | C22 | H15 | 0.6° | 0.3° |
| N13 | C19 | C23 | H16 | 0.2° | 0.3° |
| C17 | N13 | C19 | C23 | 172.8° | 124.0° |
| C17 | N13 | C19 | C22 | 7.4° | 55.6° |
| N13 | C17 | C15 | H1 | 65.4° | 173.5° |
| N13 | C17 | C15 | H2 | 174.8° | 66.1° |
| N13 | C17 | H5 | H6 | 119.8° | 120.1° |
| C17 | N13 | C18 | H7 | 61.8° | 56.8° |
| C17 | N13 | C18 | H8 | 178.3° | 176.9° |
| C19 | C23 | C24 | H16 | 180.0° | 180.0° |
| C19 | C23 | C24 | C26 | 0.2° | 0.0° |
| C23 | C19 | C22 | C25 | 0.7° | 0.1° |
| C23 | C19 | C22 | H15 | 179.3° | 180.0° |
| C19 | C23 | C24 | H17 | 179.8° | 180.0° |
| C24 | C23 | C19 | C22 | 0.4° | 0.0° |
| C23 | C24 | C26 | H17 | 180.0° | 180.0° |
| C23 | C24 | C26 | C25 | 0.4° | 0.0° |
| C23 | C24 | C26 | H19 | 179.6° | 180.0° |
| C19 | C22 | C25 | H15 | 180.0° | 180.0° |
| C19 | C22 | C25 | C26 | 0.9° | 0.1° |
| C22 | C19 | C23 | H16 | 179.7° | 180.0° |
| C19 | C22 | C25 | H18 | 179.2° | 180.0° |
| C24 | C26 | C25 | C22 | 0.7° | 0.0° |
| C24 | C26 | C25 | H19 | 180.0° | 180.0° |
| C26 | C24 | C23 | H16 | 179.8° | 180.0° |
| C24 | C26 | C25 | H18 | 179.3° | 180.0° |
| C22 | C25 | C26 | H18 | 180.0° | 180.0° |
| C22 | C25 | C26 | H19 | 179.3° | 180.0° |
| C26 | C25 | C22 | H15 | 179.1° | 180.0° |
| C25 | C26 | C24 | H17 | 179.6° | 180.0° |
| H1 | C15 | C17 | H5 | 54.7° | 66.5° |
| H1 | C15 | C17 | H6 | 174.5° | 53.6° |
| H2 | C15 | C17 | H5 | 65.1° | 53.9° |
| H2 | C15 | C17 | H6 | 54.8° | 173.9° |
| H3 | C16 | C18 | H7 | 55.6° | 174.2° |
| H3 | C16 | C18 | H8 | 64.4° | 54.1° |
| H4 | C16 | C18 | H7 | 175.4° | 53.7° |
| H4 | C16 | C18 | H8 | 55.5° | 66.4° |
| H9 | C20 | H10 | H11 | 120.0° | 119.9° |
| H12 | C21 | H13 | H14 | 120.0° | 120.1° |
| H15 | C22 | C25 | H18 | 0.9° | 0.0° |
| H16 | C23 | C24 | H17 | 0.2° | 0.0° |
| H17 | C24 | C26 | H19 | 0.4° | 0.0° |
| H18 | C25 | C26 | H19 | 0.7° | 0.0° |
