IIU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | N4 | doub | 1.32Å | 1.38Å | Aromatic |
| N4 | C5 | sing | 1.32Å | 1.36Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | CL7 | sing | 1.74Å | 1.73Å | |
| C5 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| N10 | C11 | sing | 1.39Å | 1.39Å | |
| C11 | C12 | sing | 1.41Å | 1.46Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.38Å | Aromatic |
| C11 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | N16 | sing | 1.36Å | 1.38Å | Aromatic |
| C15 | N16 | sing | 1.37Å | 1.47Å | Aromatic |
| N16 | N17 | sing | 1.40Å | 1.33Å | Aromatic |
| N17 | C18 | doub | 1.32Å | 1.37Å | Aromatic |
| C15 | N19 | doub | 1.33Å | 1.38Å | Aromatic |
| C18 | N19 | sing | 1.33Å | 1.40Å | Aromatic |
| C18 | C20 | sing | 1.48Å | 1.44Å | |
| C20 | C21 | doub | 1.39Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C26 | sing | 1.48Å | 1.52Å | |
| N10 | C26 | sing | 1.35Å | 1.36Å | |
| C26 | O27 | doub | 1.22Å | 1.23Å | |
| C13 | H37 | sing | 1.08Å | 1.08Å | |
| C21 | H39 | sing | 1.08Å | 1.08Å | |
| C22 | H40 | sing | 1.08Å | 1.08Å | |
| C23 | H41 | sing | 1.08Å | 1.08Å | |
| C24 | H42 | sing | 1.08Å | 1.08Å | |
| C25 | H43 | sing | 1.08Å | 1.08Å | |
| C2 | H28 | sing | 1.08Å | 1.08Å | |
| C6 | H29 | sing | 1.08Å | 1.08Å | |
| C8 | H31 | sing | 1.09Å | 1.10Å | |
| C8 | H30 | sing | 1.09Å | 1.10Å | |
| C9 | H34 | sing | 1.09Å | 1.10Å | |
| C9 | H32 | sing | 1.09Å | 1.10Å | |
| C9 | H33 | sing | 1.09Å | 1.10Å | |
| N10 | H35 | sing | 0.97Å | 1.00Å | |
| C12 | H36 | sing | 1.08Å | 1.08Å | |
| C14 | H38 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 117.3° | 118.9° |
| C2 | C1 | C6 | 118.7° | 118.2° |
| C2 | C1 | C26 | 119.8° | 120.9° |
| C1 | C2 | H28 | 121.4° | 120.5° |
| C2 | C3 | N4 | 125.5° | 120.9° |
| C2 | C3 | CL7 | 114.3° | 119.5° |
| C3 | C2 | H28 | 121.4° | 120.5° |
| C3 | N4 | C5 | 116.6° | 122.1° |
| N4 | C3 | CL7 | 120.2° | 119.6° |
| N4 | C5 | C6 | 121.9° | 120.9° |
| N4 | C5 | C8 | 117.7° | 119.6° |
| C1 | C6 | C5 | 119.9° | 119.0° |
| C6 | C1 | C26 | 121.4° | 120.9° |
| C1 | C6 | H29 | 120.0° | 120.4° |
| C6 | C5 | C8 | 120.4° | 119.5° |
| C5 | C6 | H29 | 120.1° | 120.5° |
| C5 | C8 | C9 | 123.0° | 109.5° |
| C5 | C8 | H31 | 106.0° | 109.4° |
| C5 | C8 | H30 | 106.0° | 109.5° |
| C9 | C8 | H31 | 106.0° | 109.5° |
| C9 | C8 | H30 | 106.0° | 109.5° |
| C8 | C9 | H34 | 109.5° | 109.5° |
| C8 | C9 | H32 | 109.5° | 109.5° |
| C8 | C9 | H33 | 109.4° | 109.5° |
| N10 | C11 | C12 | 121.0° | 120.4° |
| N10 | C11 | C14 | 117.4° | 120.3° |
| C11 | N10 | C26 | 133.7° | 120.0° |
| C11 | N10 | H35 | 113.2° | 120.0° |
| C11 | C12 | C13 | 121.5° | 120.1° |
| C12 | C11 | C14 | 121.2° | 119.3° |
| C11 | C12 | H36 | 119.2° | 119.9° |
| C12 | C13 | N16 | 118.3° | 120.9° |
| C12 | C13 | H37 | 120.9° | 119.6° |
| C13 | C12 | H36 | 119.2° | 120.0° |
| C11 | C14 | C15 | 117.5° | 119.1° |
| C11 | C14 | H38 | 121.2° | 120.4° |
| C14 | C15 | N16 | 119.8° | 119.8° |
| C14 | C15 | N19 | 131.8° | 132.6° |
| C15 | C14 | H38 | 121.3° | 120.5° |
| C13 | N16 | C15 | 121.6° | 120.8° |
| C13 | N16 | N17 | 129.1° | 132.9° |
| N16 | C13 | H37 | 120.9° | 119.6° |
| C15 | N16 | N17 | 109.3° | 106.3° |
| N16 | C15 | N19 | 108.4° | 107.6° |
| N16 | N17 | C18 | 104.8° | 107.1° |
| N17 | C18 | N19 | 115.2° | 109.4° |
| N17 | C18 | C20 | 121.1° | 125.3° |
| C15 | N19 | C18 | 102.4° | 109.6° |
| N19 | C18 | C20 | 123.6° | 125.3° |
| C18 | C20 | C21 | 118.6° | 120.2° |
| C18 | C20 | C25 | 118.8° | 120.1° |
| C20 | C21 | C22 | 117.3° | 119.9° |
| C21 | C20 | C25 | 122.2° | 119.7° |
| C20 | C21 | H39 | 121.3° | 120.0° |
| C21 | C22 | C23 | 120.3° | 120.1° |
| C22 | C21 | H39 | 121.3° | 120.1° |
| C21 | C22 | H40 | 119.9° | 119.9° |
| C22 | C23 | C24 | 121.5° | 120.3° |
| C23 | C22 | H40 | 119.9° | 119.9° |
| C22 | C23 | H41 | 119.3° | 119.9° |
| C23 | C24 | C25 | 119.5° | 120.1° |
| C24 | C23 | H41 | 119.2° | 119.8° |
| C23 | C24 | H42 | 120.2° | 120.0° |
| C20 | C25 | C24 | 119.0° | 119.9° |
| C20 | C25 | H43 | 120.5° | 120.1° |
| C25 | C24 | H42 | 120.2° | 120.0° |
| C24 | C25 | H43 | 120.5° | 120.0° |
| C1 | C26 | N10 | 114.1° | 120.0° |
| C1 | C26 | O27 | 124.8° | 120.0° |
| N10 | C26 | O27 | 120.9° | 120.0° |
| C26 | N10 | H35 | 113.2° | 120.0° |
| H31 | C8 | H30 | 109.5° | 109.5° |
| H34 | C9 | H32 | 109.5° | 109.5° |
| H34 | C9 | H33 | 109.5° | 109.4° |
| H32 | C9 | H33 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H28 | 180.0° | 179.9° |
| C1 | C2 | C3 | N4 | 1.5° | 0.0° |
| C2 | C1 | C6 | C26 | 179.8° | 179.7° |
| C2 | C1 | C6 | C5 | 1.4° | 0.0° |
| C1 | C2 | C3 | CL7 | 179.7° | 180.0° |
| C2 | C1 | C26 | N10 | 144.2° | 0.0° |
| C2 | C1 | C26 | O27 | 30.4° | 180.0° |
| C2 | C1 | C6 | H29 | 178.6° | 180.0° |
| C2 | C3 | N4 | CL7 | 178.7° | 180.0° |
| C2 | C3 | N4 | C5 | 1.4° | 0.0° |
| C3 | C2 | C1 | C6 | 2.8° | 0.0° |
| C3 | C2 | C1 | C26 | 177.4° | 179.7° |
| C3 | N4 | C5 | C6 | 2.9° | 0.1° |
| C3 | N4 | C5 | C8 | 178.5° | 180.0° |
| N4 | C3 | C2 | H28 | 178.5° | 179.9° |
| N4 | C5 | C6 | C1 | 1.6° | 0.0° |
| N4 | C5 | C6 | C8 | 178.5° | 179.9° |
| C5 | N4 | C3 | CL7 | 177.3° | 180.0° |
| N4 | C5 | C8 | C9 | 83.7° | 54.9° |
| N4 | C5 | C6 | H29 | 178.4° | 180.0° |
| N4 | C5 | C8 | H31 | 38.1° | 65.0° |
| N4 | C5 | C8 | H30 | 154.4° | 175.0° |
| C1 | C6 | C5 | H29 | 180.0° | 180.0° |
| C1 | C6 | C5 | C8 | 179.9° | 180.0° |
| C6 | C1 | C26 | N10 | 35.6° | 179.7° |
| C6 | C1 | C26 | O27 | 149.9° | 0.3° |
| C6 | C1 | C2 | H28 | 177.2° | 179.9° |
| C6 | C5 | C8 | C9 | 94.8° | 125.0° |
| C5 | C6 | C1 | C26 | 178.8° | 179.7° |
| C6 | C5 | C8 | H31 | 143.3° | 115.0° |
| C6 | C5 | C8 | H30 | 27.1° | 4.9° |
| CL7 | C3 | C2 | H28 | 0.3° | 0.1° |
| C5 | C8 | C9 | H31 | 121.8° | 119.9° |
| C5 | C8 | C9 | H30 | 121.9° | 120.0° |
| C8 | C5 | C6 | H29 | 0.1° | 0.1° |
| C5 | C8 | H31 | H30 | 113.9° | 120.0° |
| C5 | C8 | C9 | H34 | 180.0° | 180.0° |
| C5 | C8 | C9 | H32 | 60.0° | 60.0° |
| C5 | C8 | C9 | H33 | 60.0° | 60.0° |
| C9 | C8 | H31 | H30 | 113.9° | 120.1° |
| C8 | C9 | H34 | H32 | 120.0° | 120.0° |
| C8 | C9 | H34 | H33 | 120.0° | 120.0° |
| C8 | C9 | H32 | H33 | 120.0° | 120.0° |
| N10 | C11 | C12 | C14 | 172.7° | 179.8° |
| N10 | C11 | C12 | C13 | 174.7° | 179.8° |
| N10 | C11 | C14 | C15 | 176.0° | 179.7° |
| C11 | N10 | C26 | C1 | 174.2° | 174.9° |
| C11 | N10 | C26 | H35 | 180.0° | 180.0° |
| C11 | N10 | C26 | O27 | 11.1° | 5.1° |
| N10 | C11 | C12 | H36 | 5.3° | 0.3° |
| N10 | C11 | C14 | H38 | 4.0° | 0.2° |
| C11 | C12 | C13 | H36 | 180.0° | 180.0° |
| C12 | C11 | C14 | C15 | 3.0° | 0.0° |
| C11 | C12 | C13 | N16 | 0.4° | 0.1° |
| C12 | C11 | N10 | C26 | 158.9° | 57.1° |
| C11 | C12 | C13 | H37 | 179.6° | 180.0° |
| C12 | C11 | N10 | H35 | 21.1° | 122.9° |
| C12 | C11 | C14 | H38 | 177.0° | 180.0° |
| C13 | C12 | C11 | C14 | 1.9° | 0.0° |
| C12 | C13 | N16 | H37 | 180.0° | 179.9° |
| C12 | C13 | N16 | C15 | 0.1° | 0.1° |
| C12 | C13 | N16 | N17 | 178.6° | 179.9° |
| C11 | C14 | C15 | H38 | 180.0° | 180.0° |
| C11 | C14 | C15 | N16 | 2.7° | 0.0° |
| C11 | C14 | C15 | N19 | 178.0° | 179.9° |
| C14 | C11 | N10 | C26 | 28.1° | 123.2° |
| C14 | C11 | N10 | H35 | 151.9° | 56.9° |
| C14 | C11 | C12 | H36 | 178.0° | 180.0° |
| C14 | C15 | N16 | C13 | 1.2° | 0.1° |
| C14 | C15 | N16 | N19 | 179.5° | 179.9° |
| C14 | C15 | N16 | N17 | 177.7° | 179.9° |
| C14 | C15 | N19 | C18 | 178.8° | 179.9° |
| C13 | N16 | C15 | N17 | 178.9° | 180.0° |
| C13 | N16 | N17 | C18 | 179.1° | 180.0° |
| C13 | N16 | C15 | N19 | 179.3° | 180.0° |
| N16 | C13 | C12 | H36 | 179.6° | 180.0° |
| C15 | N16 | N17 | C18 | 2.0° | 0.1° |
| N16 | C15 | N19 | C18 | 0.7° | 0.0° |
| C15 | N16 | C13 | H37 | 180.0° | 180.0° |
| N16 | C15 | C14 | H38 | 177.3° | 180.0° |
| N17 | N16 | C15 | N19 | 1.8° | 0.0° |
| N16 | N17 | C18 | N19 | 1.8° | 0.1° |
| N16 | N17 | C18 | C20 | 176.9° | 179.9° |
| N17 | N16 | C13 | H37 | 1.3° | 0.0° |
| N17 | C18 | N19 | C15 | 0.6° | 0.1° |
| N17 | C18 | N19 | C20 | 175.0° | 179.9° |
| N17 | C18 | C20 | C21 | 4.2° | 0.1° |
| N17 | C18 | C20 | C25 | 168.8° | 179.8° |
| C15 | N19 | C18 | C20 | 175.7° | 179.9° |
| N19 | C15 | C14 | H38 | 2.0° | 0.0° |
| N19 | C18 | C20 | C21 | 178.9° | 179.9° |
| N19 | C18 | C20 | C25 | 5.9° | 0.4° |
| C18 | C20 | C21 | C25 | 172.8° | 179.7° |
| C18 | C20 | C21 | C22 | 177.2° | 179.9° |
| C18 | C20 | C25 | C24 | 176.2° | 179.8° |
| C18 | C20 | C21 | H39 | 2.8° | 0.0° |
| C18 | C20 | C25 | H43 | 3.8° | 0.0° |
| C20 | C21 | C22 | H39 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 2.4° | 0.1° |
| C21 | C20 | C25 | C24 | 3.4° | 0.5° |
| C20 | C21 | C22 | H40 | 177.6° | 180.0° |
| C21 | C20 | C25 | H43 | 176.6° | 179.7° |
| C21 | C22 | C23 | H40 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.6° | 0.1° |
| C22 | C21 | C20 | C25 | 4.5° | 0.2° |
| C21 | C22 | C23 | H41 | 179.4° | 180.0° |
| C22 | C23 | C24 | H41 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 1.8° | 0.2° |
| C23 | C22 | C21 | H39 | 177.6° | 180.0° |
| C22 | C23 | C24 | H42 | 178.2° | 180.0° |
| C23 | C24 | C25 | C20 | 0.2° | 0.5° |
| C23 | C24 | C25 | H42 | 180.0° | 179.8° |
| C24 | C23 | C22 | H40 | 179.4° | 180.0° |
| C23 | C24 | C25 | H43 | 179.8° | 179.7° |
| C20 | C25 | C24 | H43 | 180.0° | 179.7° |
| C25 | C20 | C21 | H39 | 175.5° | 179.8° |
| C20 | C25 | C24 | H42 | 179.8° | 179.7° |
| C25 | C24 | C23 | H41 | 178.2° | 179.7° |
| C1 | C26 | N10 | O27 | 174.7° | 179.9° |
| C26 | C1 | C2 | H28 | 2.6° | 0.4° |
| C26 | C1 | C6 | H29 | 1.2° | 0.3° |
| C1 | C26 | N10 | H35 | 5.8° | 5.0° |
| O27 | C26 | N10 | H35 | 168.9° | 174.9° |
| H37 | C13 | C12 | H36 | 0.4° | 0.0° |
| H39 | C21 | C22 | H40 | 2.4° | 0.0° |
| H40 | C22 | C23 | H41 | 0.6° | 0.1° |
| H41 | C23 | C24 | H42 | 1.8° | 0.0° |
| H42 | C24 | C25 | H43 | 0.2° | 0.0° |
| H31 | C8 | C9 | H34 | 58.2° | 60.0° |
| H31 | C8 | C9 | H32 | 178.2° | 179.9° |
| H31 | C8 | C9 | H33 | 61.8° | 60.0° |
| H30 | C8 | C9 | H34 | 58.1° | 60.0° |
| H30 | C8 | C9 | H32 | 61.9° | 60.0° |
| H30 | C8 | C9 | H33 | 178.1° | 180.0° |
| H34 | C9 | H32 | H33 | 120.0° | 119.9° |
