DSI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.41Å | 1.43Å | Aromatic |
| C20 | C25 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.42Å | 1.45Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | N17 | sing | 1.37Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | C24 | doub | 1.36Å | 1.41Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | doub | 1.36Å | 1.40Å | Aromatic |
| C18 | N17 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C16 | sing | 1.47Å | 1.48Å | |
| C19 | H19 | sing | 1.08Å | 1.07Å | |
| N17 | H17 | sing | 0.97Å | 1.01Å | |
| C16 | O16 | doub | 1.22Å | 1.23Å | |
| C16 | N12 | sing | 1.35Å | 1.40Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | O6 | sing | 1.36Å | 1.36Å | |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| O6 | H6 | sing | 0.97Å | 0.96Å | |
| C8 | N12 | sing | 1.40Å | 1.39Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| N12 | C11 | sing | 1.46Å | 1.49Å | |
| C11 | C10 | sing | 1.54Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.09Å | |
| C11 | H112 | sing | 1.09Å | 1.09Å | |
| C10 | C13 | sing | 1.53Å | 1.54Å | |
| C10 | C9 | sing | 1.51Å | 1.48Å | |
| C10 | H10 | sing | 1.09Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.08Å | |
| C13 | H132 | sing | 1.09Å | 1.09Å | |
| C13 | H133 | sing | 1.09Å | 1.12Å | |
| C9 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.42Å | Aromatic |
| C5 | N1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.42Å | 1.46Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | N1 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C14 | sing | 1.47Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.01Å | |
| C14 | O15 | sing | 1.35Å | 1.39Å | |
| C14 | O14 | doub | 1.22Å | 1.23Å | |
| O15 | C15 | sing | 1.45Å | 1.42Å | |
| C15 | H151 | sing | 1.09Å | 1.09Å | |
| C15 | H152 | sing | 1.09Å | 1.09Å | |
| C15 | H153 | sing | 1.09Å | 1.09Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C25 | 117.2° | 119.7° |
| C21 | C20 | C19 | 108.3° | 106.9° |
| C20 | C21 | C22 | 122.1° | 119.4° |
| C20 | C21 | N17 | 105.5° | 107.4° |
| C25 | C20 | C19 | 134.4° | 133.4° |
| C20 | C25 | C24 | 121.1° | 119.9° |
| C20 | C25 | H25 | 119.4° | 120.0° |
| C20 | C19 | C18 | 106.4° | 107.8° |
| C20 | C19 | H19 | 127.6° | 126.2° |
| C22 | C21 | N17 | 132.4° | 133.2° |
| C21 | C22 | C23 | 119.3° | 119.9° |
| C21 | C22 | H22 | 120.3° | 120.1° |
| C21 | N17 | C18 | 111.8° | 108.8° |
| C21 | N17 | H17 | 126.8° | 125.6° |
| C23 | C22 | H22 | 120.4° | 120.0° |
| C22 | C23 | C24 | 119.9° | 120.6° |
| C22 | C23 | H23 | 120.0° | 119.7° |
| C24 | C23 | H23 | 120.1° | 119.8° |
| C23 | C24 | C25 | 120.4° | 120.6° |
| C23 | C24 | H24 | 119.9° | 119.7° |
| C24 | C25 | H25 | 119.5° | 120.1° |
| C25 | C24 | H24 | 119.7° | 119.7° |
| C19 | C18 | N17 | 107.9° | 109.1° |
| C19 | C18 | C16 | 130.9° | 125.5° |
| C18 | C19 | H19 | 126.0° | 126.1° |
| N17 | C18 | C16 | 121.2° | 125.5° |
| C18 | N17 | H17 | 121.4° | 125.6° |
| C18 | C16 | O16 | 118.6° | 120.0° |
| C18 | C16 | N12 | 123.7° | 120.0° |
| O16 | C16 | N12 | 117.7° | 120.0° |
| C16 | N12 | C8 | 130.0° | 125.0° |
| C16 | N12 | C11 | 122.2° | 125.0° |
| C7 | C6 | O6 | 121.7° | 119.9° |
| C7 | C6 | C5 | 119.2° | 120.1° |
| C6 | C7 | C8 | 119.1° | 121.0° |
| C6 | C7 | H7 | 119.8° | 119.5° |
| O6 | C6 | C5 | 119.1° | 120.0° |
| C6 | O6 | H6 | 113.6° | 106.8° |
| C6 | C5 | C4 | 120.0° | 119.3° |
| C6 | C5 | N1 | 133.0° | 133.3° |
| C8 | C7 | H7 | 121.1° | 119.5° |
| C7 | C8 | N12 | 131.3° | 129.0° |
| C7 | C8 | C9 | 121.7° | 119.4° |
| N12 | C8 | C9 | 106.9° | 111.6° |
| C8 | N12 | C11 | 107.7° | 110.1° |
| C8 | C9 | C10 | 116.6° | 108.7° |
| C8 | C9 | C4 | 119.9° | 120.3° |
| N12 | C11 | C10 | 108.2° | 105.1° |
| N12 | C11 | H111 | 112.3° | 110.3° |
| N12 | C11 | H112 | 108.7° | 110.4° |
| C10 | C11 | H111 | 109.6° | 110.3° |
| C10 | C11 | H112 | 106.5° | 110.3° |
| C11 | C10 | C13 | 113.0° | 110.4° |
| C11 | C10 | C9 | 96.9° | 104.5° |
| C11 | C10 | H10 | 113.0° | 110.4° |
| H111 | C11 | H112 | 111.3° | 110.3° |
| C13 | C10 | C9 | 104.8° | 110.5° |
| C13 | C10 | H10 | 114.1° | 110.4° |
| C10 | C13 | H131 | 106.2° | 109.5° |
| C10 | C13 | H132 | 109.0° | 109.5° |
| C10 | C13 | H133 | 110.9° | 109.5° |
| C9 | C10 | H10 | 113.5° | 110.4° |
| C10 | C9 | C4 | 123.5° | 130.9° |
| H131 | C13 | H132 | 107.5° | 109.5° |
| H131 | C13 | H133 | 18.8° | 109.5° |
| H132 | C13 | H133 | 89.0° | 109.5° |
| C9 | C4 | C5 | 120.1° | 119.9° |
| C9 | C4 | C3 | 132.6° | 133.1° |
| C4 | C5 | N1 | 107.0° | 107.5° |
| C5 | C4 | C3 | 107.3° | 107.0° |
| C5 | N1 | C2 | 110.3° | 108.8° |
| C5 | N1 | H1 | 128.5° | 125.6° |
| C4 | C3 | C2 | 106.3° | 107.7° |
| C4 | C3 | H3 | 130.2° | 126.1° |
| C2 | C3 | H3 | 123.5° | 126.2° |
| C3 | C2 | N1 | 109.1° | 109.1° |
| C3 | C2 | C14 | 126.8° | 125.4° |
| N1 | C2 | C14 | 124.1° | 125.5° |
| C2 | N1 | H1 | 121.2° | 125.6° |
| C2 | C14 | O15 | 113.9° | 120.0° |
| C2 | C14 | O14 | 125.4° | 120.0° |
| O15 | C14 | O14 | 120.6° | 120.0° |
| C14 | O15 | C15 | 117.5° | 120.0° |
| O15 | C15 | H151 | 108.7° | 109.5° |
| O15 | C15 | H152 | 111.0° | 109.5° |
| O15 | C15 | H153 | 110.2° | 109.5° |
| H151 | C15 | H152 | 108.6° | 109.5° |
| H151 | C15 | H153 | 108.8° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C25 | C19 | 179.4° | 179.7° |
| C20 | C21 | C22 | N17 | 178.9° | 180.0° |
| C20 | C21 | C22 | C23 | 0.7° | 0.0° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| C21 | C20 | C25 | C24 | 2.0° | 0.0° |
| C21 | C20 | C25 | H25 | 178.9° | 179.9° |
| C21 | C20 | C19 | C18 | 1.4° | 0.4° |
| C20 | C21 | N17 | C18 | 1.0° | 0.0° |
| C21 | C20 | C19 | H19 | 177.4° | 179.7° |
| C20 | C21 | N17 | H17 | 179.6° | 179.9° |
| C25 | C20 | C21 | C22 | 0.7° | 0.0° |
| C25 | C20 | C21 | N17 | 179.8° | 180.0° |
| C20 | C25 | C24 | C23 | 2.0° | 0.0° |
| C20 | C25 | C24 | H25 | 179.1° | 180.0° |
| C20 | C25 | C24 | H24 | 178.6° | 180.0° |
| C25 | C20 | C19 | C18 | 179.2° | 179.9° |
| C25 | C20 | C19 | H19 | 2.1° | 0.0° |
| C19 | C20 | C21 | C22 | 178.9° | 179.8° |
| C19 | C20 | C21 | N17 | 0.3° | 0.2° |
| C19 | C20 | C25 | C24 | 177.4° | 179.7° |
| C19 | C20 | C25 | H25 | 1.7° | 0.3° |
| C20 | C19 | C18 | H19 | 178.8° | 179.9° |
| C20 | C19 | C18 | N17 | 1.9° | 0.4° |
| C20 | C19 | C18 | C16 | 179.1° | 179.8° |
| C21 | C22 | C23 | H22 | 179.2° | 180.0° |
| C21 | C22 | C23 | C24 | 0.8° | 0.0° |
| C21 | C22 | C23 | H23 | 179.3° | 180.0° |
| C22 | C21 | N17 | C18 | 180.0° | 180.0° |
| C22 | C21 | N17 | H17 | 0.6° | 0.1° |
| N17 | C21 | C22 | C23 | 178.2° | 180.0° |
| N17 | C21 | C22 | H22 | 1.0° | 0.0° |
| C21 | N17 | C18 | C19 | 1.9° | 0.2° |
| C21 | N17 | C18 | H17 | 179.4° | 179.9° |
| C21 | N17 | C18 | C16 | 179.4° | 180.0° |
| C22 | C23 | C24 | H23 | 179.9° | 180.0° |
| C22 | C23 | C24 | C25 | 0.6° | 0.0° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| H22 | C22 | C23 | C24 | 180.0° | 180.0° |
| H22 | C22 | C23 | H23 | 0.1° | 0.0° |
| C23 | C24 | C25 | H24 | 179.4° | 180.0° |
| C23 | C24 | C25 | H25 | 178.9° | 180.0° |
| H23 | C23 | C24 | C25 | 179.4° | 180.0° |
| H23 | C23 | C24 | H24 | 0.0° | 0.1° |
| H25 | C25 | C24 | H24 | 0.5° | 0.0° |
| C19 | C18 | N17 | C16 | 177.5° | 179.8° |
| C19 | C18 | N17 | H17 | 178.7° | 179.7° |
| C19 | C18 | C16 | O16 | 167.7° | 5.5° |
| C19 | C18 | C16 | N12 | 13.5° | 174.6° |
| N17 | C18 | C19 | H19 | 176.8° | 179.7° |
| N17 | C18 | C16 | O16 | 9.2° | 174.3° |
| N17 | C18 | C16 | N12 | 169.7° | 5.7° |
| C16 | C18 | C19 | H19 | 0.4° | 0.0° |
| C16 | C18 | N17 | H17 | 1.2° | 0.1° |
| C18 | C16 | O16 | N12 | 178.9° | 180.0° |
| C18 | C16 | N12 | C8 | 167.7° | 175.0° |
| C18 | C16 | N12 | C11 | 15.7° | 4.9° |
| O16 | C16 | N12 | C8 | 13.4° | 5.0° |
| O16 | C16 | N12 | C11 | 163.2° | 175.0° |
| C16 | N12 | C8 | C7 | 13.4° | 0.1° |
| C16 | N12 | C8 | C11 | 177.0° | 180.0° |
| C16 | N12 | C8 | C9 | 167.8° | 180.0° |
| C16 | N12 | C11 | C10 | 159.0° | 180.0° |
| C16 | N12 | C11 | H111 | 37.9° | 61.1° |
| C16 | N12 | C11 | H112 | 85.7° | 61.1° |
| C7 | C6 | O6 | C5 | 177.6° | 180.0° |
| C6 | C7 | C8 | H7 | 178.2° | 180.0° |
| C7 | C6 | O6 | H6 | 172.2° | 90.0° |
| C6 | C7 | C8 | N12 | 176.7° | 180.0° |
| C6 | C7 | C8 | C9 | 1.9° | 0.1° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C7 | C6 | C5 | N1 | 179.9° | 180.0° |
| O6 | C6 | C7 | C8 | 178.1° | 179.9° |
| O6 | C6 | C7 | H7 | 3.7° | 0.1° |
| O6 | C6 | C5 | C4 | 177.4° | 179.9° |
| O6 | C6 | C5 | N1 | 2.2° | 0.1° |
| C5 | C6 | C7 | C8 | 0.6° | 0.1° |
| C5 | C6 | C7 | H7 | 178.8° | 180.0° |
| C5 | C6 | O6 | H6 | 5.4° | 89.9° |
| C6 | C5 | C4 | C9 | 0.2° | 0.0° |
| C6 | C5 | C4 | N1 | 179.7° | 180.0° |
| C6 | C5 | C4 | C3 | 179.6° | 179.8° |
| C6 | C5 | N1 | C2 | 179.5° | 180.0° |
| C6 | C5 | N1 | H1 | 0.0° | 0.1° |
| C7 | C8 | N12 | C9 | 178.8° | 179.9° |
| C7 | C8 | N12 | C11 | 169.6° | 179.9° |
| C7 | C8 | C9 | C10 | 177.5° | 179.9° |
| C7 | C8 | C9 | C4 | 2.3° | 0.1° |
| H7 | C7 | C8 | N12 | 1.4° | 0.1° |
| H7 | C7 | C8 | C9 | 180.0° | 179.9° |
| C8 | N12 | C11 | C10 | 18.3° | 0.1° |
| C8 | N12 | C11 | H111 | 139.4° | 118.9° |
| C8 | N12 | C11 | H112 | 97.0° | 118.9° |
| N12 | C8 | C9 | C10 | 3.6° | 0.0° |
| N12 | C8 | C9 | C4 | 176.6° | 180.0° |
| C9 | C8 | N12 | C11 | 9.2° | 0.1° |
| C8 | C9 | C10 | C11 | 13.8° | 0.0° |
| C8 | C9 | C10 | C13 | 102.2° | 118.8° |
| C8 | C9 | C10 | C4 | 179.8° | 179.9° |
| C8 | C9 | C10 | H10 | 132.7° | 118.8° |
| C8 | C9 | C4 | C5 | 1.4° | 0.1° |
| C8 | C9 | C4 | C3 | 179.3° | 179.7° |
| N12 | C11 | C10 | H111 | 122.8° | 118.9° |
| N12 | C11 | C10 | H112 | 116.7° | 119.0° |
| N12 | C11 | H111 | H112 | 122.1° | 122.2° |
| N12 | C11 | C10 | C13 | 91.2° | 118.9° |
| N12 | C11 | C10 | C9 | 18.1° | 0.0° |
| N12 | C11 | C10 | H10 | 137.3° | 118.7° |
| C10 | C11 | H111 | H112 | 117.6° | 122.1° |
| C11 | C10 | C13 | C9 | 104.3° | 115.1° |
| C11 | C10 | C13 | H10 | 130.9° | 122.4° |
| C11 | C10 | C9 | H10 | 118.8° | 118.8° |
| C11 | C10 | C13 | H131 | 35.5° | 61.5° |
| C11 | C10 | C13 | H132 | 151.1° | 58.5° |
| C11 | C10 | C13 | H133 | 54.7° | 178.5° |
| C11 | C10 | C9 | C4 | 166.4° | 179.9° |
| H111 | C11 | C10 | C13 | 31.6° | 122.2° |
| H111 | C11 | C10 | C9 | 140.9° | 118.9° |
| H111 | C11 | C10 | H10 | 99.9° | 0.2° |
| H112 | C11 | C10 | C13 | 152.1° | 0.1° |
| H112 | C11 | C10 | C9 | 98.6° | 119.0° |
| H112 | C11 | C10 | H10 | 20.6° | 122.3° |
| C13 | C10 | C9 | H10 | 125.1° | 122.5° |
| C10 | C13 | H131 | H132 | 116.5° | 120.0° |
| C10 | C13 | H131 | H133 | 107.5° | 120.0° |
| C10 | C13 | H132 | H133 | 111.8° | 120.0° |
| C13 | C10 | C9 | C4 | 77.6° | 61.1° |
| C9 | C10 | C13 | H131 | 68.8° | 176.6° |
| C9 | C10 | C13 | H132 | 46.7° | 56.6° |
| C9 | C10 | C13 | H133 | 49.6° | 63.4° |
| C10 | C9 | C4 | C5 | 178.4° | 180.0° |
| C10 | C9 | C4 | C3 | 0.9° | 0.3° |
| H10 | C10 | C13 | H131 | 166.4° | 60.9° |
| H10 | C10 | C13 | H132 | 78.0° | 179.1° |
| H10 | C10 | C13 | H133 | 174.4° | 59.1° |
| H10 | C10 | C9 | C4 | 47.6° | 61.3° |
| H131 | C13 | H132 | H133 | 2.9° | 120.0° |
| C9 | C4 | C5 | C3 | 179.4° | 179.8° |
| C9 | C4 | C5 | N1 | 179.5° | 180.0° |
| C9 | C4 | C3 | C2 | 179.4° | 179.9° |
| C9 | C4 | C3 | H3 | 1.1° | 0.1° |
| C5 | C4 | C3 | C2 | 0.0° | 0.3° |
| C5 | C4 | C3 | H3 | 179.6° | 179.7° |
| C4 | C5 | N1 | C2 | 0.1° | 0.0° |
| C4 | C5 | N1 | H1 | 179.7° | 179.9° |
| N1 | C5 | C4 | C3 | 0.1° | 0.2° |
| C5 | N1 | C2 | C3 | 0.1° | 0.2° |
| C5 | N1 | C2 | H1 | 179.6° | 179.9° |
| C5 | N1 | C2 | C14 | 179.8° | 179.9° |
| C4 | C3 | C2 | H3 | 179.6° | 179.9° |
| C4 | C3 | C2 | N1 | 0.0° | 0.3° |
| C4 | C3 | C2 | C14 | 179.7° | 179.9° |
| C3 | C2 | N1 | C14 | 179.7° | 179.7° |
| C3 | C2 | N1 | H1 | 179.7° | 179.7° |
| C3 | C2 | C14 | O15 | 174.7° | 179.8° |
| C3 | C2 | C14 | O14 | 5.5° | 0.3° |
| H3 | C3 | C2 | N1 | 179.5° | 179.7° |
| H3 | C3 | C2 | C14 | 0.2° | 0.0° |
| N1 | C2 | C14 | O15 | 5.0° | 0.1° |
| N1 | C2 | C14 | O14 | 174.8° | 180.0° |
| C14 | C2 | N1 | H1 | 0.6° | 0.1° |
| C2 | C14 | O15 | O14 | 179.8° | 179.9° |
| C2 | C14 | O15 | C15 | 167.2° | 180.0° |
| C14 | O15 | C15 | H151 | 179.3° | 179.9° |
| C14 | O15 | C15 | H152 | 61.3° | 60.1° |
| C14 | O15 | C15 | H153 | 60.2° | 59.9° |
| O14 | C14 | O15 | C15 | 13.0° | 0.1° |
| O15 | C15 | H151 | H152 | 120.9° | 120.0° |
| O15 | C15 | H151 | H153 | 120.0° | 120.0° |
| O15 | C15 | H152 | H153 | 121.9° | 120.0° |
| H151 | C15 | H152 | H153 | 118.7° | 120.0° |
