33K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| O14 | C13 | doub | 1.21Å | 1.20Å | |
| C09 | N08 | sing | 1.35Å | 1.32Å | Aromatic |
| C09 | N10 | doub | 1.31Å | 1.33Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.54Å | |
| C21 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | N16 | sing | 1.47Å | 1.41Å | |
| N08 | C07 | sing | 1.37Å | 1.35Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| O02 | C03 | doub | 1.21Å | 1.27Å | |
| C13 | C15 | sing | 1.51Å | 1.53Å | |
| C13 | N12 | sing | 1.35Å | 1.44Å | |
| N10 | C11 | sing | 1.34Å | 1.35Å | Aromatic |
| C15 | N16 | sing | 1.47Å | 1.48Å | |
| N16 | C17 | sing | 1.47Å | 1.45Å | |
| C05 | C03 | sing | 1.51Å | 1.51Å | |
| C05 | N12 | sing | 1.46Å | 1.44Å | |
| C05 | C06 | sing | 1.53Å | 1.52Å | |
| C07 | C11 | doub | 1.35Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.57Å | |
| C03 | O04 | sing | 1.34Å | 1.22Å | |
| C17 | C18 | sing | 1.51Å | 1.49Å | |
| C18 | O | doub | 1.21Å | 1.27Å | |
| C18 | O19 | sing | 1.34Å | 1.32Å | |
| N12 | H1 | sing | 0.97Å | 1.00Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| O04 | H11 | sing | 0.97Å | 0.95Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| N08 | H15 | sing | 0.97Å | 1.00Å | |
| C09 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| O19 | H20 | sing | 0.97Å | 0.95Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C23 | C24 | 120.2° | 120.0° |
| C23 | C22 | C21 | 120.0° | 120.0° |
| C23 | C22 | H8 | 120.0° | 120.0° |
| C22 | C23 | H21 | 119.9° | 120.0° |
| C23 | C24 | C25 | 120.1° | 120.0° |
| C23 | C24 | H9 | 120.0° | 120.0° |
| C24 | C23 | H21 | 119.9° | 120.0° |
| C22 | C21 | C20 | 119.8° | 120.0° |
| C22 | C21 | C26 | 119.9° | 120.0° |
| C21 | C22 | H8 | 120.0° | 120.0° |
| O14 | C13 | C15 | 119.5° | 120.0° |
| O14 | C13 | N12 | 119.7° | 120.0° |
| N08 | C09 | N10 | 109.5° | 108.7° |
| C09 | N08 | C07 | 108.7° | 107.2° |
| C09 | N08 | H15 | 125.6° | 126.4° |
| N08 | C09 | H16 | 125.3° | 125.7° |
| C09 | N10 | C11 | 109.0° | 109.3° |
| N10 | C09 | H16 | 125.3° | 125.7° |
| C24 | C25 | C26 | 120.0° | 120.0° |
| C25 | C24 | H9 | 120.0° | 120.0° |
| C24 | C25 | H22 | 120.0° | 120.0° |
| C20 | C21 | C26 | 120.3° | 120.0° |
| C21 | C20 | N16 | 112.1° | 109.5° |
| C21 | C20 | H6 | 108.8° | 109.4° |
| C21 | C20 | H7 | 108.8° | 109.5° |
| C21 | C26 | C25 | 119.9° | 120.0° |
| C21 | C26 | H10 | 120.1° | 120.0° |
| C20 | N16 | C15 | 108.8° | 111.0° |
| C20 | N16 | C17 | 110.7° | 111.0° |
| N16 | C20 | H6 | 108.8° | 109.5° |
| N16 | C20 | H7 | 108.8° | 109.5° |
| N08 | C07 | C11 | 106.7° | 106.8° |
| N08 | C07 | C06 | 126.5° | 126.6° |
| C07 | N08 | H15 | 125.6° | 126.4° |
| C25 | C26 | H10 | 120.0° | 120.0° |
| C26 | C25 | H22 | 120.0° | 120.0° |
| O02 | C03 | C05 | 120.0° | 120.0° |
| O02 | C03 | O04 | 119.9° | 120.0° |
| C15 | C13 | N12 | 120.7° | 120.0° |
| C13 | C15 | N16 | 110.4° | 109.5° |
| C13 | C15 | H2 | 109.2° | 109.5° |
| C13 | C15 | H3 | 109.2° | 109.5° |
| C13 | N12 | C05 | 119.0° | 120.0° |
| C13 | N12 | H1 | 120.5° | 120.0° |
| N10 | C11 | C07 | 106.2° | 108.1° |
| N10 | C11 | H18 | 126.9° | 126.0° |
| C15 | N16 | C17 | 109.6° | 111.0° |
| N16 | C15 | H2 | 109.3° | 109.5° |
| N16 | C15 | H3 | 109.2° | 109.4° |
| N16 | C17 | C18 | 110.5° | 109.5° |
| N16 | C17 | H4 | 109.2° | 109.4° |
| N16 | C17 | H5 | 109.2° | 109.5° |
| C03 | C05 | N12 | 110.3° | 109.5° |
| C03 | C05 | C06 | 109.4° | 109.5° |
| C05 | C03 | O04 | 120.1° | 120.0° |
| C03 | C05 | H12 | 108.9° | 109.5° |
| N12 | C05 | C06 | 109.6° | 109.5° |
| C05 | N12 | H1 | 120.5° | 120.0° |
| N12 | C05 | H12 | 109.8° | 109.5° |
| C05 | C06 | C07 | 112.6° | 109.4° |
| C06 | C05 | H12 | 108.8° | 109.4° |
| C05 | C06 | H13 | 108.7° | 109.5° |
| C05 | C06 | H14 | 108.7° | 109.5° |
| C11 | C07 | C06 | 126.8° | 126.6° |
| C07 | C11 | H18 | 126.9° | 126.0° |
| C07 | C06 | H13 | 108.7° | 109.5° |
| C07 | C06 | H14 | 108.7° | 109.5° |
| C03 | O04 | H11 | 109.5° | 117.0° |
| C17 | C18 | O | 120.0° | 120.0° |
| C17 | C18 | O19 | 119.9° | 120.0° |
| C18 | C17 | H4 | 109.2° | 109.5° |
| C18 | C17 | H5 | 109.2° | 109.5° |
| O | C18 | O19 | 120.1° | 120.0° |
| C18 | O19 | H20 | 109.5° | 117.0° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.4° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H13 | C06 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C23 | C24 | H21 | 180.0° | 180.0° |
| C23 | C22 | C21 | H8 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.3° |
| C23 | C22 | C21 | C20 | 179.8° | 180.0° |
| C23 | C22 | C21 | C26 | 0.2° | 0.2° |
| C22 | C23 | C24 | H9 | 179.9° | 180.0° |
| C24 | C23 | C22 | C21 | 0.0° | 0.0° |
| C23 | C24 | C25 | H9 | 180.0° | 179.6° |
| C23 | C24 | C25 | C26 | 0.0° | 0.4° |
| C24 | C23 | C22 | H8 | 179.9° | 180.0° |
| C23 | C24 | C25 | H22 | 180.0° | 180.0° |
| C22 | C21 | C20 | C26 | 179.6° | 179.8° |
| C22 | C21 | C20 | N16 | 127.6° | 84.2° |
| C22 | C21 | C26 | C25 | 0.3° | 0.2° |
| C22 | C21 | C20 | H6 | 7.2° | 35.8° |
| C22 | C21 | C20 | H7 | 112.0° | 155.8° |
| C22 | C21 | C26 | H10 | 179.7° | 179.7° |
| C21 | C22 | C23 | H21 | 179.9° | 180.0° |
| O14 | C13 | C15 | N12 | 179.7° | 179.9° |
| O14 | C13 | C15 | N16 | 63.0° | 0.1° |
| O14 | C13 | N12 | C05 | 0.3° | 0.3° |
| O14 | C13 | N12 | H1 | 179.8° | 180.0° |
| O14 | C13 | C15 | H2 | 57.2° | 120.0° |
| O14 | C13 | C15 | H3 | 176.9° | 120.0° |
| N08 | C09 | N10 | H16 | 180.0° | 180.0° |
| C09 | N08 | C07 | H15 | 180.0° | 179.9° |
| N08 | C09 | N10 | C11 | 0.1° | 0.0° |
| C09 | N08 | C07 | C11 | 0.0° | 0.1° |
| C09 | N08 | C07 | C06 | 179.9° | 179.8° |
| N10 | C09 | N08 | C07 | 0.1° | 0.0° |
| C09 | N10 | C11 | C07 | 0.0° | 0.1° |
| N10 | C09 | N08 | H15 | 179.9° | 180.0° |
| C09 | N10 | C11 | H18 | 180.0° | 179.8° |
| C24 | C25 | C26 | C21 | 0.2° | 0.1° |
| C24 | C25 | C26 | H22 | 180.0° | 179.6° |
| C24 | C25 | C26 | H10 | 179.8° | 180.0° |
| C25 | C24 | C23 | H21 | 179.9° | 179.6° |
| C21 | C20 | N16 | H6 | 120.4° | 120.0° |
| C21 | C20 | N16 | H7 | 120.4° | 120.0° |
| C20 | C21 | C26 | C25 | 179.8° | 179.9° |
| C21 | C20 | N16 | C15 | 177.7° | 75.7° |
| C21 | C20 | N16 | C17 | 61.9° | 160.2° |
| C21 | C20 | H6 | H7 | 118.8° | 120.0° |
| C20 | C21 | C22 | H8 | 0.2° | 0.0° |
| C20 | C21 | C26 | H10 | 0.2° | 0.0° |
| C26 | C21 | C20 | N16 | 52.9° | 95.6° |
| C21 | C26 | C25 | H10 | 180.0° | 179.9° |
| C26 | C21 | C20 | H6 | 173.2° | 144.4° |
| C26 | C21 | C20 | H7 | 67.5° | 24.4° |
| C26 | C21 | C22 | H8 | 179.8° | 179.7° |
| C21 | C26 | C25 | H22 | 179.8° | 179.7° |
| C20 | N16 | C15 | C13 | 88.1° | 170.0° |
| C20 | N16 | C15 | C17 | 121.1° | 124.0° |
| C20 | N16 | C17 | C18 | 136.4° | 72.0° |
| C20 | N16 | C15 | H2 | 32.0° | 50.0° |
| C20 | N16 | C15 | H3 | 151.7° | 70.1° |
| C20 | N16 | C17 | H4 | 16.3° | 48.0° |
| C20 | N16 | C17 | H5 | 103.4° | 168.0° |
| N16 | C20 | H6 | H7 | 118.8° | 120.0° |
| N08 | C07 | C11 | N10 | 0.0° | 0.1° |
| N08 | C07 | C06 | C05 | 11.5° | 94.8° |
| N08 | C07 | C11 | C06 | 179.9° | 179.8° |
| N08 | C07 | C06 | H13 | 109.0° | 145.2° |
| N08 | C07 | C06 | H14 | 132.0° | 25.2° |
| C07 | N08 | C09 | H16 | 179.9° | 179.9° |
| N08 | C07 | C11 | H18 | 180.0° | 179.8° |
| C26 | C25 | C24 | H9 | 180.0° | 180.0° |
| O02 | C03 | C05 | O04 | 179.8° | 180.0° |
| O02 | C03 | C05 | N12 | 86.0° | 0.0° |
| O02 | C03 | C05 | C06 | 153.4° | 120.0° |
| O02 | C03 | O04 | H11 | 0.0° | 0.0° |
| O02 | C03 | C05 | H12 | 34.6° | 120.0° |
| C13 | C15 | N16 | H2 | 120.1° | 120.0° |
| C13 | C15 | N16 | H3 | 120.1° | 120.0° |
| C13 | C15 | N16 | C17 | 150.8° | 66.0° |
| C15 | C13 | N12 | C05 | 180.0° | 179.7° |
| C15 | C13 | N12 | H1 | 0.0° | 0.1° |
| C13 | C15 | H2 | H3 | 119.6° | 120.0° |
| N12 | C13 | C15 | N16 | 117.3° | 180.0° |
| C13 | N12 | C05 | C03 | 132.2° | 85.3° |
| C13 | N12 | C05 | H1 | 180.0° | 179.7° |
| C13 | N12 | C05 | C06 | 107.3° | 154.7° |
| N12 | C13 | C15 | H2 | 122.5° | 59.9° |
| N12 | C13 | C15 | H3 | 2.8° | 60.0° |
| C13 | N12 | C05 | H12 | 12.2° | 34.7° |
| N10 | C11 | C07 | H18 | 180.0° | 179.7° |
| N10 | C11 | C07 | C06 | 179.9° | 179.8° |
| C11 | N10 | C09 | H16 | 179.9° | 180.0° |
| C15 | N16 | C17 | C18 | 103.6° | 164.0° |
| N16 | C15 | H2 | H3 | 119.6° | 120.0° |
| C15 | N16 | C17 | H4 | 136.2° | 76.0° |
| C15 | N16 | C17 | H5 | 16.5° | 43.9° |
| C15 | N16 | C20 | H6 | 62.0° | 164.3° |
| C15 | N16 | C20 | H7 | 57.2° | 44.3° |
| N16 | C17 | C18 | H4 | 120.2° | 120.0° |
| N16 | C17 | C18 | H5 | 120.1° | 120.1° |
| N16 | C17 | C18 | O | 73.4° | 6.3° |
| N16 | C17 | C18 | O19 | 106.5° | 173.7° |
| C17 | N16 | C15 | H2 | 89.1° | 174.0° |
| C17 | N16 | C15 | H3 | 30.7° | 54.0° |
| N16 | C17 | H4 | H5 | 119.6° | 120.0° |
| C17 | N16 | C20 | H6 | 58.4° | 40.2° |
| C17 | N16 | C20 | H7 | 177.7° | 79.7° |
| C03 | C05 | N12 | C06 | 120.5° | 120.0° |
| C03 | C05 | N12 | H12 | 120.0° | 120.0° |
| C03 | C05 | C06 | H12 | 118.9° | 120.0° |
| C03 | C05 | C06 | C07 | 83.8° | 175.0° |
| C03 | C05 | N12 | H1 | 47.8° | 95.0° |
| C05 | C03 | O04 | H11 | 179.8° | 180.0° |
| C03 | C05 | C06 | H13 | 155.7° | 65.0° |
| C03 | C05 | C06 | H14 | 36.6° | 55.0° |
| N12 | C05 | C06 | H12 | 120.1° | 120.0° |
| N12 | C05 | C06 | C07 | 155.1° | 65.0° |
| N12 | C05 | C03 | O04 | 94.2° | 180.0° |
| N12 | C05 | C06 | H13 | 34.6° | 55.0° |
| N12 | C05 | C06 | H14 | 84.4° | 175.0° |
| C05 | C06 | C07 | C11 | 168.6° | 85.0° |
| C05 | C06 | C07 | H13 | 120.5° | 120.0° |
| C05 | C06 | C07 | H14 | 120.5° | 120.0° |
| C06 | C05 | C03 | O04 | 26.5° | 60.0° |
| C06 | C05 | N12 | H1 | 72.7° | 25.0° |
| C05 | C06 | H13 | H14 | 118.6° | 120.0° |
| C11 | C07 | C06 | H13 | 70.9° | 35.0° |
| C11 | C07 | C06 | H14 | 48.1° | 155.0° |
| C11 | C07 | N08 | H15 | 179.9° | 180.0° |
| C07 | C06 | C05 | H12 | 35.0° | 55.0° |
| C07 | C06 | H13 | H14 | 118.6° | 120.0° |
| C06 | C07 | N08 | H15 | 0.1° | 0.2° |
| C06 | C07 | C11 | H18 | 0.1° | 0.1° |
| O04 | C03 | C05 | H12 | 145.3° | 60.0° |
| C17 | C18 | O | O19 | 179.9° | 180.0° |
| C18 | C17 | H4 | H5 | 119.5° | 120.0° |
| C17 | C18 | O19 | H20 | 179.9° | 180.0° |
| O | C18 | C17 | H4 | 46.8° | 126.3° |
| O | C18 | C17 | H5 | 166.5° | 113.7° |
| O | C18 | O19 | H20 | 0.0° | 0.0° |
| O19 | C18 | C17 | H4 | 133.3° | 53.7° |
| O19 | C18 | C17 | H5 | 13.6° | 66.3° |
| H1 | N12 | C05 | H12 | 167.8° | 145.0° |
| H8 | C22 | C23 | H21 | 0.1° | 0.0° |
| H9 | C24 | C23 | H21 | 0.1° | 0.0° |
| H9 | C24 | C25 | H22 | 0.0° | 0.4° |
| H10 | C26 | C25 | H22 | 0.2° | 0.4° |
| H12 | C05 | C06 | H13 | 85.4° | 175.0° |
| H12 | C05 | C06 | H14 | 155.5° | 65.0° |
| H15 | N08 | C09 | H16 | 0.1° | 0.0° |
