IEB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.32Å | 1.42Å | Aromatic |
| C1 | N4 | sing | 1.32Å | 1.38Å | Aromatic |
| C3 | N4 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | O5 | sing | 1.35Å | 1.40Å | |
| C3 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C7 | sing | 1.33Å | 1.36Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.35Å | Aromatic |
| C7 | N8 | sing | 1.37Å | 1.40Å | Aromatic |
| N8 | C9 | sing | 1.36Å | 1.37Å | Aromatic |
| C6 | N10 | sing | 1.35Å | 1.39Å | Aromatic |
| C9 | N10 | doub | 1.30Å | 1.41Å | Aromatic |
| N8 | C11 | sing | 1.46Å | 1.48Å | |
| O5 | C12 | sing | 1.43Å | 1.47Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | N14 | sing | 1.35Å | 1.39Å | Aromatic |
| N14 | C15 | sing | 1.37Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.40Å | Aromatic |
| C13 | N17 | doub | 1.30Å | 1.40Å | Aromatic |
| C16 | N17 | sing | 1.35Å | 1.36Å | Aromatic |
| N14 | C18 | sing | 1.46Å | 1.48Å | |
| C16 | C19 | sing | 1.48Å | 1.53Å | |
| C19 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.37Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.47Å | Aromatic |
| C1 | C25 | sing | 1.51Å | 1.47Å | |
| C11 | H27 | sing | 1.09Å | 1.10Å | |
| C11 | H28 | sing | 1.09Å | 1.10Å | |
| C11 | H29 | sing | 1.09Å | 1.10Å | |
| C15 | H32 | sing | 1.08Å | 1.08Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C18 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.08Å | 1.08Å | |
| C21 | H37 | sing | 1.08Å | 1.08Å | |
| C22 | H38 | sing | 1.08Å | 1.08Å | |
| C23 | H39 | sing | 1.08Å | 1.08Å | |
| C24 | H40 | sing | 1.08Å | 1.08Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C9 | H26 | sing | 1.08Å | 1.08Å | |
| C12 | H30 | sing | 1.09Å | 1.10Å | |
| C12 | H31 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N4 | 123.1° | 122.4° |
| C1 | N2 | C7 | 115.6° | 120.6° |
| N2 | C1 | C25 | 119.9° | 118.8° |
| C1 | N4 | C3 | 118.8° | 121.3° |
| N4 | C1 | C25 | 117.0° | 118.8° |
| N4 | C3 | O5 | 124.4° | 120.7° |
| N4 | C3 | C6 | 119.0° | 118.4° |
| O5 | C3 | C6 | 116.5° | 120.8° |
| C3 | O5 | C12 | 117.0° | 117.0° |
| C3 | C6 | C7 | 120.9° | 118.2° |
| C3 | C6 | N10 | 129.7° | 134.7° |
| N2 | C7 | C6 | 122.5° | 119.1° |
| N2 | C7 | N8 | 130.5° | 134.9° |
| C6 | C7 | N8 | 106.9° | 106.0° |
| C7 | C6 | N10 | 109.4° | 107.1° |
| C7 | N8 | C9 | 109.9° | 107.4° |
| C7 | N8 | C11 | 120.2° | 126.3° |
| N8 | C9 | N10 | 105.6° | 110.0° |
| C9 | N8 | C11 | 130.0° | 126.3° |
| N8 | C9 | H26 | 127.2° | 125.0° |
| C6 | N10 | C9 | 108.1° | 109.5° |
| N10 | C9 | H26 | 127.2° | 125.0° |
| N8 | C11 | H27 | 109.5° | 109.5° |
| N8 | C11 | H28 | 109.4° | 109.4° |
| N8 | C11 | H29 | 109.5° | 109.5° |
| O5 | C12 | C13 | 117.5° | 109.4° |
| O5 | C12 | H30 | 107.4° | 109.5° |
| O5 | C12 | H31 | 107.4° | 109.4° |
| C12 | C13 | N14 | 130.8° | 125.5° |
| C12 | C13 | N17 | 121.2° | 125.5° |
| C13 | C12 | H30 | 107.4° | 109.5° |
| C13 | C12 | H31 | 107.4° | 109.5° |
| C13 | N14 | C15 | 106.4° | 107.4° |
| N14 | C13 | N17 | 108.0° | 109.0° |
| C13 | N14 | C18 | 127.8° | 126.3° |
| N14 | C15 | C16 | 109.3° | 106.7° |
| C15 | N14 | C18 | 125.7° | 126.3° |
| N14 | C15 | H32 | 125.3° | 126.6° |
| C15 | C16 | N17 | 107.0° | 107.7° |
| C15 | C16 | C19 | 130.7° | 126.1° |
| C16 | C15 | H32 | 125.3° | 126.7° |
| C13 | N17 | C16 | 109.2° | 109.2° |
| N17 | C16 | C19 | 122.3° | 126.2° |
| N14 | C18 | H33 | 109.5° | 109.5° |
| N14 | C18 | H34 | 109.5° | 109.4° |
| N14 | C18 | H35 | 109.5° | 109.5° |
| C16 | C19 | C20 | 118.8° | 120.2° |
| C16 | C19 | C24 | 121.5° | 120.1° |
| C19 | C20 | C21 | 122.8° | 119.9° |
| C20 | C19 | C24 | 119.6° | 119.7° |
| C19 | C20 | H36 | 118.6° | 120.0° |
| C20 | C21 | C22 | 118.0° | 120.1° |
| C21 | C20 | H36 | 118.6° | 120.0° |
| C20 | C21 | H37 | 121.0° | 120.0° |
| C21 | C22 | C23 | 119.4° | 120.2° |
| C22 | C21 | H37 | 121.0° | 119.9° |
| C21 | C22 | H38 | 120.3° | 119.9° |
| C22 | C23 | C24 | 122.7° | 120.1° |
| C23 | C22 | H38 | 120.3° | 119.9° |
| C22 | C23 | H39 | 118.6° | 119.9° |
| C19 | C24 | C23 | 117.3° | 119.9° |
| C19 | C24 | H40 | 121.4° | 120.1° |
| C24 | C23 | H39 | 118.6° | 119.9° |
| C23 | C24 | H40 | 121.4° | 120.1° |
| C1 | C25 | H42 | 109.5° | 109.5° |
| C1 | C25 | H43 | 109.5° | 109.5° |
| C1 | C25 | H41 | 109.5° | 109.4° |
| H27 | C11 | H28 | 109.5° | 109.5° |
| H27 | C11 | H29 | 109.5° | 109.5° |
| H28 | C11 | H29 | 109.5° | 109.4° |
| H33 | C18 | H34 | 109.5° | 109.5° |
| H33 | C18 | H35 | 109.5° | 109.5° |
| H34 | C18 | H35 | 109.5° | 109.5° |
| H42 | C25 | H43 | 109.5° | 109.5° |
| H42 | C25 | H41 | 109.5° | 109.4° |
| H43 | C25 | H41 | 109.5° | 109.4° |
| H30 | C12 | H31 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N4 | C25 | 179.3° | 179.8° |
| N2 | C1 | N4 | C3 | 0.5° | 0.1° |
| C1 | N2 | C7 | C6 | 3.2° | 0.1° |
| C1 | N2 | C7 | N8 | 177.7° | 180.0° |
| N2 | C1 | C25 | H42 | 0.0° | 89.9° |
| N2 | C1 | C25 | H43 | 120.0° | 150.0° |
| N2 | C1 | C25 | H41 | 120.0° | 30.1° |
| C1 | N4 | C3 | O5 | 176.2° | 180.0° |
| C1 | N4 | C3 | C6 | 0.3° | 0.1° |
| N4 | C1 | N2 | C7 | 1.2° | 0.1° |
| N4 | C1 | C25 | H42 | 179.3° | 90.2° |
| N4 | C1 | C25 | H43 | 59.3° | 29.8° |
| N4 | C1 | C25 | H41 | 60.7° | 149.8° |
| N4 | C3 | O5 | C6 | 176.6° | 180.0° |
| N4 | C3 | C6 | C7 | 1.7° | 0.0° |
| N4 | C3 | C6 | N10 | 179.8° | 180.0° |
| N4 | C3 | O5 | C12 | 4.7° | 0.0° |
| C3 | N4 | C1 | C25 | 179.8° | 179.7° |
| O5 | C3 | C6 | C7 | 178.4° | 180.0° |
| O5 | C3 | C6 | N10 | 3.1° | 0.0° |
| C3 | O5 | C12 | C13 | 179.6° | 180.0° |
| C3 | O5 | C12 | H30 | 59.2° | 60.0° |
| C3 | O5 | C12 | H31 | 58.5° | 60.0° |
| C3 | C6 | C7 | N2 | 3.5° | 0.0° |
| C3 | C6 | C7 | N10 | 178.8° | 180.0° |
| C3 | C6 | C7 | N8 | 177.2° | 180.0° |
| C3 | C6 | N10 | C9 | 177.8° | 180.0° |
| C6 | C3 | O5 | C12 | 171.9° | 180.0° |
| N2 | C7 | C6 | N8 | 179.3° | 179.9° |
| N2 | C7 | N8 | C9 | 177.3° | 179.9° |
| N2 | C7 | C6 | N10 | 177.7° | 180.0° |
| N2 | C7 | N8 | C11 | 3.0° | 0.1° |
| C7 | N2 | C1 | C25 | 178.1° | 179.7° |
| C6 | C7 | N8 | C9 | 1.9° | 0.0° |
| C7 | C6 | N10 | C9 | 0.8° | 0.1° |
| C6 | C7 | N8 | C11 | 177.8° | 180.0° |
| C7 | N8 | C9 | C11 | 179.7° | 180.0° |
| N8 | C7 | C6 | N10 | 1.6° | 0.0° |
| C7 | N8 | C9 | N10 | 1.4° | 0.0° |
| C7 | N8 | C11 | H27 | 180.0° | 89.9° |
| C7 | N8 | C11 | H28 | 60.0° | 150.0° |
| C7 | N8 | C11 | H29 | 60.0° | 30.1° |
| C7 | N8 | C9 | H26 | 178.7° | 180.0° |
| N8 | C9 | N10 | C6 | 0.4° | 0.1° |
| N8 | C9 | N10 | H26 | 180.0° | 180.0° |
| C9 | N8 | C11 | H27 | 0.4° | 90.0° |
| C9 | N8 | C11 | H28 | 119.6° | 30.0° |
| C9 | N8 | C11 | H29 | 120.4° | 149.9° |
| C6 | N10 | C9 | H26 | 179.6° | 180.0° |
| N10 | C9 | N8 | C11 | 178.3° | 179.9° |
| N8 | C11 | H27 | H28 | 120.0° | 120.0° |
| N8 | C11 | H27 | H29 | 120.0° | 120.0° |
| N8 | C11 | H28 | H29 | 120.0° | 120.0° |
| C11 | N8 | C9 | H26 | 1.7° | 0.0° |
| O5 | C12 | C13 | H30 | 121.2° | 120.0° |
| O5 | C12 | C13 | H31 | 121.2° | 119.9° |
| O5 | C12 | C13 | N14 | 56.0° | 90.0° |
| O5 | C12 | C13 | N17 | 126.8° | 90.4° |
| O5 | C12 | H30 | H31 | 116.3° | 120.0° |
| C12 | C13 | N14 | N17 | 177.5° | 179.7° |
| C12 | C13 | N14 | C15 | 179.3° | 179.7° |
| C12 | C13 | N17 | C16 | 179.8° | 179.7° |
| C12 | C13 | N14 | C18 | 3.0° | 0.3° |
| C13 | C12 | H30 | H31 | 116.3° | 120.0° |
| C13 | N14 | C15 | C18 | 177.7° | 180.0° |
| C13 | N14 | C15 | C16 | 0.6° | 0.0° |
| N14 | C13 | N17 | C16 | 2.4° | 0.0° |
| C13 | N14 | C15 | H32 | 179.4° | 179.9° |
| C13 | N14 | C18 | H33 | 180.0° | 90.0° |
| C13 | N14 | C18 | H34 | 60.0° | 150.0° |
| C13 | N14 | C18 | H35 | 60.0° | 30.0° |
| N14 | C13 | C12 | H30 | 65.1° | 150.0° |
| N14 | C13 | C12 | H31 | 177.2° | 29.9° |
| N14 | C15 | C16 | H32 | 180.0° | 179.9° |
| C15 | N14 | C13 | N17 | 1.8° | 0.0° |
| N14 | C15 | C16 | N17 | 0.9° | 0.0° |
| N14 | C15 | C16 | C19 | 177.2° | 180.0° |
| C15 | N14 | C18 | H33 | 2.7° | 90.0° |
| C15 | N14 | C18 | H34 | 117.3° | 29.9° |
| C15 | N14 | C18 | H35 | 122.7° | 149.9° |
| C15 | C16 | N17 | C13 | 2.0° | 0.0° |
| C15 | C16 | N17 | C19 | 178.3° | 180.0° |
| C16 | C15 | N14 | C18 | 178.3° | 180.0° |
| C15 | C16 | C19 | C20 | 174.3° | 180.0° |
| C15 | C16 | C19 | C24 | 6.9° | 0.3° |
| N17 | C13 | N14 | C18 | 179.5° | 180.0° |
| C13 | N17 | C16 | C19 | 176.3° | 180.0° |
| N17 | C13 | C12 | H30 | 112.0° | 29.7° |
| N17 | C13 | C12 | H31 | 5.6° | 149.7° |
| N17 | C16 | C19 | C20 | 3.6° | 0.0° |
| N17 | C16 | C19 | C24 | 175.2° | 179.7° |
| N17 | C16 | C15 | H32 | 179.1° | 179.9° |
| C18 | N14 | C15 | H32 | 1.7° | 0.1° |
| N14 | C18 | H33 | H34 | 120.0° | 120.0° |
| N14 | C18 | H33 | H35 | 120.0° | 120.0° |
| N14 | C18 | H34 | H35 | 120.0° | 120.0° |
| C16 | C19 | C20 | C24 | 178.8° | 179.7° |
| C16 | C19 | C20 | C21 | 179.5° | 180.0° |
| C16 | C19 | C24 | C23 | 178.1° | 179.7° |
| C19 | C16 | C15 | H32 | 2.8° | 0.1° |
| C16 | C19 | C20 | H36 | 0.5° | 0.0° |
| C16 | C19 | C24 | H40 | 2.0° | 0.0° |
| C19 | C20 | C21 | H36 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 1.7° | 0.0° |
| C20 | C19 | C24 | C23 | 0.7° | 0.6° |
| C19 | C20 | C21 | H37 | 178.3° | 179.9° |
| C20 | C19 | C24 | H40 | 179.3° | 179.7° |
| C20 | C21 | C22 | H37 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.7° | 0.0° |
| C21 | C20 | C19 | C24 | 1.7° | 0.3° |
| C20 | C21 | C22 | H38 | 179.3° | 180.0° |
| C21 | C22 | C23 | H38 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 3.2° | 0.3° |
| C22 | C21 | C20 | H36 | 178.3° | 180.0° |
| C21 | C22 | C23 | H39 | 176.8° | 180.0° |
| C22 | C23 | C24 | C19 | 3.2° | 0.6° |
| C22 | C23 | C24 | H39 | 180.0° | 179.7° |
| C23 | C22 | C21 | H37 | 179.3° | 179.9° |
| C22 | C23 | C24 | H40 | 176.8° | 179.7° |
| C19 | C24 | C23 | H40 | 180.0° | 179.7° |
| C24 | C19 | C20 | H36 | 178.3° | 179.8° |
| C19 | C24 | C23 | H39 | 176.8° | 179.7° |
| C24 | C23 | C22 | H38 | 176.8° | 179.7° |
| C1 | C25 | H42 | H43 | 120.0° | 120.1° |
| C1 | C25 | H42 | H41 | 120.0° | 120.0° |
| C1 | C25 | H43 | H41 | 120.0° | 120.0° |
| H27 | C11 | H28 | H29 | 120.0° | 120.0° |
| H33 | C18 | H34 | H35 | 120.0° | 120.0° |
| H36 | C20 | C21 | H37 | 1.7° | 0.0° |
| H37 | C21 | C22 | H38 | 0.7° | 0.1° |
| H38 | C22 | C23 | H39 | 3.2° | 0.0° |
| H39 | C23 | C24 | H40 | 3.2° | 0.0° |
| H42 | C25 | H43 | H41 | 120.0° | 120.0° |
