874
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.54Å | |
| C18 | C17 | sing | 1.51Å | 1.53Å | |
| C24 | N16 | sing | 1.47Å | 1.46Å | |
| C17 | N16 | sing | 1.47Å | 1.44Å | |
| N16 | C14 | sing | 1.35Å | 1.44Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C14 | C06 | sing | 1.47Å | 1.52Å | |
| C14 | O15 | doub | 1.22Å | 1.17Å | |
| C05 | C06 | doub | 1.40Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C04 | sing | 1.51Å | 1.54Å | |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C06 | C07 | sing | 1.40Å | 1.37Å | Aromatic |
| C04 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C07 | O08 | sing | 1.36Å | 1.40Å | |
| C07 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | O11 | sing | 1.36Å | 1.39Å | |
| C09 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | O13 | sing | 1.43Å | 1.40Å | |
| C24 | H1 | sing | 1.09Å | 1.10Å | |
| C24 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C02 | H12 | sing | 1.09Å | 1.10Å | |
| C03 | H13 | sing | 1.09Å | 1.10Å | |
| C03 | H14 | sing | 1.09Å | 1.10Å | |
| C03 | H15 | sing | 1.09Å | 1.10Å | |
| C05 | H16 | sing | 1.08Å | 1.08Å | |
| O08 | H17 | sing | 0.97Å | 0.95Å | |
| O11 | H18 | sing | 0.97Å | 0.95Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| O13 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 120.3° | 120.0° |
| C21 | C20 | C19 | 121.1° | 120.0° |
| C21 | C20 | H6 | 119.5° | 120.0° |
| C20 | C21 | H7 | 119.9° | 120.0° |
| C21 | C22 | C23 | 119.3° | 120.1° |
| C21 | C22 | H3 | 120.3° | 119.9° |
| C22 | C21 | H7 | 119.9° | 120.0° |
| C20 | C19 | C18 | 118.4° | 120.1° |
| C19 | C20 | H6 | 119.5° | 120.0° |
| C20 | C19 | H8 | 120.8° | 119.9° |
| C22 | C23 | C18 | 120.2° | 120.0° |
| C22 | C23 | C24 | 131.2° | 131.2° |
| C23 | C22 | H3 | 120.4° | 120.0° |
| C19 | C18 | C23 | 120.7° | 119.9° |
| C19 | C18 | C17 | 129.7° | 131.2° |
| C18 | C19 | H8 | 120.8° | 119.9° |
| C18 | C23 | C24 | 108.5° | 108.8° |
| C23 | C18 | C17 | 109.6° | 108.9° |
| C23 | C24 | N16 | 105.2° | 107.7° |
| C23 | C24 | H1 | 110.5° | 109.9° |
| C23 | C24 | H2 | 110.6° | 109.9° |
| C18 | C17 | N16 | 105.4° | 107.7° |
| C18 | C17 | H4 | 110.5° | 109.8° |
| C18 | C17 | H5 | 110.5° | 109.9° |
| C24 | N16 | C17 | 109.8° | 106.9° |
| C24 | N16 | C14 | 124.7° | 126.5° |
| N16 | C24 | H1 | 110.5° | 109.8° |
| N16 | C24 | H2 | 110.5° | 109.8° |
| C17 | N16 | C14 | 125.5° | 126.6° |
| N16 | C17 | H4 | 110.5° | 109.7° |
| N16 | C17 | H5 | 110.5° | 109.8° |
| N16 | C14 | C06 | 117.0° | 120.0° |
| N16 | C14 | O15 | 121.6° | 120.0° |
| C03 | C02 | C04 | 113.2° | 109.5° |
| C03 | C02 | C01 | 107.8° | 109.5° |
| C03 | C02 | H12 | 108.9° | 109.5° |
| C02 | C03 | H13 | 109.5° | 109.5° |
| C02 | C03 | H14 | 109.4° | 109.5° |
| C02 | C03 | H15 | 109.4° | 109.5° |
| C06 | C14 | O15 | 121.3° | 120.0° |
| C14 | C06 | C05 | 118.5° | 120.1° |
| C14 | C06 | C07 | 119.4° | 120.1° |
| C06 | C05 | C04 | 119.6° | 120.0° |
| C05 | C06 | C07 | 122.1° | 119.7° |
| C06 | C05 | H16 | 120.2° | 120.0° |
| C05 | C04 | C02 | 121.6° | 119.9° |
| C05 | C04 | C10 | 118.7° | 120.2° |
| C04 | C05 | H16 | 120.2° | 120.0° |
| C04 | C02 | C01 | 109.2° | 109.4° |
| C02 | C04 | C10 | 119.6° | 119.9° |
| C04 | C02 | H12 | 108.8° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.4° | 109.4° |
| C02 | C01 | H11 | 109.5° | 109.5° |
| C01 | C02 | H12 | 108.9° | 109.5° |
| C06 | C07 | O08 | 117.5° | 120.1° |
| C06 | C07 | C09 | 118.7° | 119.8° |
| C04 | C10 | C09 | 121.3° | 120.3° |
| C04 | C10 | O11 | 116.7° | 119.9° |
| O08 | C07 | C09 | 123.8° | 120.1° |
| C07 | O08 | H17 | 109.5° | 113.9° |
| C07 | C09 | C10 | 119.6° | 120.0° |
| C07 | C09 | C12 | 119.1° | 120.0° |
| C09 | C10 | O11 | 122.0° | 119.8° |
| C10 | C09 | C12 | 121.3° | 120.0° |
| C10 | O11 | H18 | 109.5° | 114.0° |
| C09 | C12 | O13 | 110.5° | 109.5° |
| C09 | C12 | H19 | 109.2° | 109.4° |
| C09 | C12 | H20 | 109.2° | 109.5° |
| O13 | C12 | H19 | 109.2° | 109.5° |
| O13 | C12 | H20 | 109.2° | 109.5° |
| C12 | O13 | H21 | 109.5° | 114.0° |
| H1 | C24 | H2 | 109.5° | 109.8° |
| H4 | C17 | H5 | 109.5° | 109.8° |
| H9 | C01 | H10 | 109.4° | 109.5° |
| H9 | C01 | H11 | 109.5° | 109.5° |
| H10 | C01 | H11 | 109.5° | 109.5° |
| H13 | C03 | H14 | 109.5° | 109.4° |
| H13 | C03 | H15 | 109.5° | 109.4° |
| H14 | C03 | H15 | 109.5° | 109.5° |
| H19 | C12 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H7 | 180.0° | 180.0° |
| C21 | C20 | C19 | H6 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.5° | 0.0° |
| C21 | C20 | C19 | C18 | 0.4° | 0.1° |
| C20 | C21 | C22 | H3 | 179.5° | 180.0° |
| C21 | C20 | C19 | H8 | 179.6° | 179.9° |
| C22 | C21 | C20 | C19 | 0.8° | 0.0° |
| C21 | C22 | C23 | H3 | 180.0° | 180.0° |
| C21 | C22 | C23 | C18 | 0.1° | 0.1° |
| C21 | C22 | C23 | C24 | 179.3° | 180.0° |
| C22 | C21 | C20 | H6 | 179.2° | 179.9° |
| C20 | C19 | C18 | H8 | 180.0° | 179.9° |
| C20 | C19 | C18 | C23 | 0.3° | 0.0° |
| C20 | C19 | C18 | C17 | 179.2° | 179.9° |
| C19 | C20 | C21 | H7 | 179.2° | 180.0° |
| C22 | C23 | C18 | C19 | 0.5° | 0.0° |
| C22 | C23 | C18 | C24 | 179.3° | 180.0° |
| C22 | C23 | C18 | C17 | 179.7° | 180.0° |
| C22 | C23 | C24 | N16 | 172.7° | 180.0° |
| C22 | C23 | C24 | H1 | 68.0° | 60.5° |
| C22 | C23 | C24 | H2 | 53.4° | 60.4° |
| C23 | C22 | C21 | H7 | 179.5° | 180.0° |
| C19 | C18 | C23 | C17 | 179.2° | 179.9° |
| C19 | C18 | C23 | C24 | 179.9° | 180.0° |
| C19 | C18 | C17 | N16 | 172.5° | 180.0° |
| C19 | C18 | C17 | H4 | 53.1° | 60.5° |
| C19 | C18 | C17 | H5 | 68.1° | 60.3° |
| C18 | C19 | C20 | H6 | 179.6° | 180.0° |
| C18 | C23 | C24 | N16 | 8.1° | 0.0° |
| C23 | C18 | C17 | N16 | 6.6° | 0.1° |
| C18 | C23 | C24 | H1 | 111.2° | 119.5° |
| C18 | C23 | C24 | H2 | 127.4° | 119.6° |
| C18 | C23 | C22 | H3 | 179.9° | 179.9° |
| C23 | C18 | C17 | H4 | 125.9° | 119.6° |
| C23 | C18 | C17 | H5 | 112.8° | 119.6° |
| C23 | C18 | C19 | H8 | 179.7° | 179.9° |
| C24 | C23 | C18 | C17 | 1.0° | 0.1° |
| C23 | C24 | N16 | H1 | 119.3° | 119.6° |
| C23 | C24 | N16 | H2 | 119.3° | 119.6° |
| C23 | C24 | N16 | C17 | 12.4° | 0.0° |
| C23 | C24 | N16 | C14 | 167.3° | 180.0° |
| C23 | C24 | H1 | H2 | 122.0° | 121.0° |
| C24 | C23 | C22 | H3 | 0.7° | 0.0° |
| C18 | C17 | N16 | C24 | 11.8° | 0.1° |
| C18 | C17 | N16 | H4 | 119.3° | 119.5° |
| C18 | C17 | N16 | H5 | 119.3° | 119.7° |
| C18 | C17 | N16 | C14 | 167.9° | 180.0° |
| C18 | C17 | H4 | H5 | 121.9° | 121.0° |
| C17 | C18 | C19 | H8 | 0.8° | 0.2° |
| C24 | N16 | C17 | C14 | 179.7° | 180.0° |
| C24 | N16 | C14 | C06 | 2.8° | 174.7° |
| C24 | N16 | C14 | O15 | 179.7° | 5.3° |
| N16 | C24 | H1 | H2 | 122.0° | 120.8° |
| C24 | N16 | C17 | H4 | 131.1° | 119.6° |
| C24 | N16 | C17 | H5 | 107.5° | 119.6° |
| C17 | N16 | C14 | C06 | 177.5° | 5.3° |
| C17 | N16 | C14 | O15 | 0.6° | 174.7° |
| C17 | N16 | C24 | H1 | 106.9° | 119.6° |
| C17 | N16 | C24 | H2 | 131.7° | 119.6° |
| N16 | C17 | H4 | H5 | 121.9° | 120.8° |
| N16 | C14 | C06 | O15 | 176.9° | 180.0° |
| N16 | C14 | C06 | C05 | 76.3° | 43.9° |
| N16 | C14 | C06 | C07 | 103.8° | 136.1° |
| C14 | N16 | C24 | H1 | 73.4° | 60.4° |
| C14 | N16 | C24 | H2 | 48.0° | 60.4° |
| C14 | N16 | C17 | H4 | 48.6° | 60.4° |
| C14 | N16 | C17 | H5 | 72.8° | 60.3° |
| C03 | C02 | C04 | C05 | 37.0° | 59.9° |
| C03 | C02 | C04 | C01 | 120.1° | 120.0° |
| C03 | C02 | C04 | H12 | 121.2° | 120.0° |
| C03 | C02 | C01 | H12 | 118.0° | 120.1° |
| C03 | C02 | C04 | C10 | 145.8° | 120.0° |
| C03 | C02 | C01 | H9 | 180.0° | 59.9° |
| C03 | C02 | C01 | H10 | 60.0° | 60.1° |
| C03 | C02 | C01 | H11 | 60.0° | 180.0° |
| C02 | C03 | H13 | H14 | 120.0° | 120.0° |
| C02 | C03 | H13 | H15 | 120.0° | 120.1° |
| C02 | C03 | H14 | H15 | 120.0° | 120.1° |
| C14 | C06 | C05 | C07 | 179.9° | 180.0° |
| C14 | C06 | C05 | C04 | 179.4° | 180.0° |
| C14 | C06 | C07 | O08 | 0.6° | 0.0° |
| C14 | C06 | C07 | C09 | 180.0° | 180.0° |
| C14 | C06 | C05 | H16 | 0.6° | 0.0° |
| O15 | C14 | C06 | C05 | 100.6° | 136.1° |
| O15 | C14 | C06 | C07 | 79.3° | 43.9° |
| C06 | C05 | C04 | H16 | 180.0° | 180.0° |
| C06 | C05 | C04 | C02 | 178.3° | 180.0° |
| C06 | C05 | C04 | C10 | 1.1° | 0.0° |
| C05 | C06 | C07 | O08 | 179.4° | 180.0° |
| C05 | C06 | C07 | C09 | 0.0° | 0.1° |
| C05 | C04 | C02 | C10 | 177.2° | 179.9° |
| C05 | C04 | C02 | C01 | 83.1° | 60.0° |
| C04 | C05 | C06 | C07 | 0.6° | 0.0° |
| C05 | C04 | C10 | C09 | 0.9° | 0.1° |
| C05 | C04 | C10 | O11 | 179.1° | 179.8° |
| C05 | C04 | C02 | H12 | 158.2° | 180.0° |
| C04 | C02 | C01 | H12 | 118.6° | 120.0° |
| C02 | C04 | C10 | C09 | 178.2° | 180.0° |
| C02 | C04 | C10 | O11 | 1.8° | 0.3° |
| C04 | C02 | C01 | H9 | 56.6° | 60.0° |
| C04 | C02 | C01 | H10 | 63.3° | 180.0° |
| C04 | C02 | C01 | H11 | 176.6° | 60.0° |
| C04 | C02 | C03 | H13 | 180.0° | 60.0° |
| C04 | C02 | C03 | H14 | 60.0° | 180.0° |
| C04 | C02 | C03 | H15 | 60.0° | 60.0° |
| C02 | C04 | C05 | H16 | 1.7° | 0.0° |
| C01 | C02 | C04 | C10 | 94.1° | 120.0° |
| C02 | C01 | H9 | H10 | 120.0° | 119.9° |
| C02 | C01 | H9 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C01 | C02 | C03 | H13 | 59.1° | 180.0° |
| C01 | C02 | C03 | H14 | 60.9° | 60.1° |
| C01 | C02 | C03 | H15 | 179.1° | 60.0° |
| C06 | C07 | O08 | C09 | 179.4° | 179.9° |
| C06 | C07 | C09 | C10 | 0.2° | 0.1° |
| C06 | C07 | C09 | C12 | 179.1° | 179.8° |
| C07 | C06 | C05 | H16 | 179.4° | 180.0° |
| C06 | C07 | O08 | H17 | 180.0° | 90.1° |
| C04 | C10 | C09 | C07 | 0.3° | 0.0° |
| C04 | C10 | C09 | O11 | 180.0° | 179.7° |
| C04 | C10 | C09 | C12 | 178.6° | 179.7° |
| C10 | C04 | C02 | H12 | 24.6° | 0.1° |
| C10 | C04 | C05 | H16 | 179.0° | 180.0° |
| C04 | C10 | O11 | H18 | 180.0° | 89.7° |
| O08 | C07 | C09 | C10 | 179.2° | 180.0° |
| O08 | C07 | C09 | C12 | 0.3° | 0.3° |
| C07 | C09 | C10 | C12 | 178.9° | 179.7° |
| C07 | C09 | C10 | O11 | 179.7° | 179.7° |
| C07 | C09 | C12 | O13 | 158.5° | 90.3° |
| C09 | C07 | O08 | H17 | 0.6° | 90.0° |
| C07 | C09 | C12 | H19 | 81.3° | 29.7° |
| C07 | C09 | C12 | H20 | 38.4° | 149.7° |
| C10 | C09 | C12 | O13 | 22.6° | 90.0° |
| C09 | C10 | O11 | H18 | 0.0° | 90.0° |
| C10 | C09 | C12 | H19 | 97.6° | 150.0° |
| C10 | C09 | C12 | H20 | 142.7° | 30.0° |
| O11 | C10 | C09 | C12 | 1.4° | 0.0° |
| C09 | C12 | O13 | H19 | 120.2° | 120.0° |
| C09 | C12 | O13 | H20 | 120.2° | 120.0° |
| C09 | C12 | H19 | H20 | 119.5° | 120.0° |
| C09 | C12 | O13 | H21 | 180.0° | 180.0° |
| O13 | C12 | H19 | H20 | 119.5° | 120.0° |
| H3 | C22 | C21 | H7 | 0.5° | 0.1° |
| H6 | C20 | C21 | H7 | 0.8° | 0.1° |
| H6 | C20 | C19 | H8 | 0.4° | 0.0° |
| H9 | C01 | H10 | H11 | 120.0° | 120.1° |
| H9 | C01 | C02 | H12 | 62.0° | 180.0° |
| H10 | C01 | C02 | H12 | 178.0° | 60.0° |
| H11 | C01 | C02 | H12 | 58.0° | 59.9° |
| H12 | C02 | C03 | H13 | 58.9° | 60.0° |
| H12 | C02 | C03 | H14 | 178.9° | 60.0° |
| H12 | C02 | C03 | H15 | 61.1° | 180.0° |
| H13 | C03 | H14 | H15 | 120.0° | 120.0° |
| H19 | C12 | O13 | H21 | 59.8° | 60.0° |
| H20 | C12 | O13 | H21 | 59.8° | 60.1° |
