APJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C9 | doub | 1.32Å | 1.39Å | Aromatic |
| N1 | C10 | sing | 1.33Å | 1.39Å | Aromatic |
| C9 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| N2 | C12 | doub | 1.32Å | 1.38Å | Aromatic |
| C13 | N3 | sing | 1.39Å | 1.41Å | |
| N3 | C10 | sing | 1.39Å | 1.42Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N5 | N4 | sing | 1.40Å | 1.26Å | Aromatic |
| N4 | C13 | sing | 1.36Å | 1.35Å | Aromatic |
| C14 | N5 | doub | 1.31Å | 1.35Å | Aromatic |
| C19 | N6 | sing | 1.40Å | 1.41Å | |
| N6 | C9 | sing | 1.39Å | 1.41Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C25 | N7 | sing | 1.36Å | 1.35Å | Aromatic |
| N7 | C22 | sing | 1.38Å | 1.33Å | Aromatic |
| C25 | N8 | doub | 1.30Å | 1.36Å | Aromatic |
| N8 | C21 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C16 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | sing | 1.40Å | 1.37Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | C16 | sing | 1.53Å | 1.50Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | C17 | sing | 1.53Å | 1.50Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | C21 | doub | 1.40Å | 1.37Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N1 | C10 | 118.9° | 120.6° |
| N1 | C9 | N2 | 119.8° | 121.6° |
| N1 | C9 | N6 | 124.3° | 119.2° |
| N1 | C10 | N3 | 122.3° | 120.5° |
| N1 | C10 | C11 | 120.6° | 119.1° |
| C9 | N2 | C12 | 121.1° | 120.9° |
| N2 | C9 | N6 | 115.8° | 119.1° |
| N2 | C12 | C11 | 119.5° | 119.3° |
| N2 | C12 | H12 | 120.2° | 120.3° |
| C13 | N3 | C10 | 126.3° | 120.0° |
| C13 | N3 | HN3 | 116.9° | 120.0° |
| N3 | C13 | N4 | 125.4° | 126.3° |
| N3 | C13 | C15 | 127.7° | 126.3° |
| C10 | N3 | HN3 | 116.8° | 120.0° |
| N3 | C10 | C11 | 117.1° | 120.5° |
| N5 | N4 | C13 | 111.1° | 107.9° |
| N4 | N5 | C14 | 107.8° | 108.4° |
| N5 | N4 | HN4 | 124.4° | 126.1° |
| N4 | C13 | C15 | 106.9° | 107.4° |
| C13 | N4 | HN4 | 124.4° | 126.1° |
| N5 | C14 | C16 | 126.0° | 125.8° |
| N5 | C14 | C15 | 108.3° | 108.5° |
| C19 | N6 | C9 | 129.3° | 120.0° |
| C19 | N6 | HN6 | 115.4° | 120.0° |
| N6 | C19 | C20 | 123.5° | 119.8° |
| N6 | C19 | C24 | 115.7° | 119.7° |
| C9 | N6 | HN6 | 115.3° | 120.0° |
| C25 | N7 | C22 | 106.7° | 107.3° |
| N7 | C25 | N8 | 110.3° | 110.1° |
| N7 | C25 | H25 | 124.9° | 124.9° |
| C25 | N7 | HN7 | 126.6° | 126.4° |
| N7 | C22 | C21 | 108.3° | 106.0° |
| N7 | C22 | C23 | 129.8° | 133.9° |
| C22 | N7 | HN7 | 126.6° | 126.4° |
| C25 | N8 | C21 | 105.8° | 109.7° |
| N8 | C25 | H25 | 124.9° | 125.0° |
| N8 | C21 | C20 | 130.2° | 133.5° |
| N8 | C21 | C22 | 108.4° | 106.9° |
| C10 | C11 | C12 | 120.0° | 118.5° |
| C10 | C11 | H11 | 120.0° | 120.8° |
| C12 | C11 | H11 | 120.0° | 120.7° |
| C11 | C12 | H12 | 120.2° | 120.4° |
| C13 | C15 | C14 | 104.7° | 107.9° |
| C13 | C15 | H15 | 127.7° | 126.0° |
| C16 | C14 | C15 | 125.7° | 125.8° |
| C14 | C16 | C18 | 121.1° | 117.5° |
| C14 | C16 | C17 | 113.7° | 117.5° |
| C14 | C16 | H16 | 93.1° | 115.5° |
| C14 | C15 | H15 | 127.7° | 126.1° |
| C18 | C16 | C17 | 59.1° | 60.1° |
| C18 | C16 | H16 | 132.3° | 117.5° |
| C16 | C18 | C17 | 61.8° | 60.0° |
| C16 | C18 | H18 | 129.9° | 117.5° |
| C16 | C18 | H18A | 135.1° | 117.5° |
| C17 | C16 | H16 | 138.7° | 117.5° |
| C16 | C17 | C18 | 59.1° | 60.0° |
| C16 | C17 | H17 | 131.4° | 117.5° |
| C16 | C17 | H17A | 136.5° | 117.5° |
| C18 | C17 | H17 | 131.4° | 117.5° |
| C18 | C17 | H17A | 136.5° | 117.5° |
| C17 | C18 | H18 | 129.9° | 117.5° |
| C17 | C18 | H18A | 135.0° | 117.5° |
| H17 | C17 | H17A | 74.1° | 115.6° |
| H18 | C18 | H18A | 76.1° | 115.6° |
| C20 | C19 | C24 | 120.8° | 120.4° |
| C19 | C20 | C21 | 117.4° | 119.7° |
| C19 | C20 | H20 | 121.3° | 120.2° |
| C19 | C24 | C23 | 121.2° | 120.4° |
| C19 | C24 | H24 | 119.4° | 119.8° |
| C21 | C20 | H20 | 121.3° | 120.1° |
| C20 | C21 | C22 | 121.3° | 119.5° |
| C21 | C22 | C23 | 121.9° | 120.1° |
| C22 | C23 | C24 | 117.4° | 119.9° |
| C22 | C23 | H23 | 121.3° | 120.0° |
| C24 | C23 | H23 | 121.3° | 120.1° |
| C23 | C24 | H24 | 119.4° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C9 | N2 | N6 | 179.7° | 180.0° |
| N1 | C9 | N2 | C12 | 0.1° | 0.1° |
| C9 | N1 | C10 | N3 | 180.0° | 180.0° |
| N1 | C9 | N6 | C19 | 4.8° | 174.8° |
| N1 | C9 | N6 | HN6 | 175.2° | 5.2° |
| C9 | N1 | C10 | C11 | 0.0° | 0.0° |
| C10 | N1 | C9 | N2 | 0.1° | 0.0° |
| N1 | C10 | N3 | C13 | 0.5° | 5.2° |
| N1 | C10 | N3 | C11 | 180.0° | 180.0° |
| N1 | C10 | N3 | HN3 | 179.5° | 174.7° |
| C10 | N1 | C9 | N6 | 179.8° | 180.0° |
| N1 | C10 | C11 | C12 | 0.0° | 0.0° |
| N1 | C10 | C11 | H11 | 180.0° | 180.0° |
| N2 | C9 | N6 | C19 | 175.5° | 5.2° |
| N2 | C9 | N6 | HN6 | 4.6° | 174.8° |
| C9 | N2 | C12 | C11 | 0.0° | 0.1° |
| C9 | N2 | C12 | H12 | 180.0° | 180.0° |
| C12 | N2 | C9 | N6 | 179.8° | 179.9° |
| N2 | C12 | C11 | C10 | 0.0° | 0.1° |
| N2 | C12 | C11 | H12 | 180.0° | 179.9° |
| N2 | C12 | C11 | H11 | 180.0° | 179.9° |
| C13 | N3 | C10 | HN3 | 180.0° | 180.0° |
| N3 | C13 | N4 | N5 | 179.3° | 179.7° |
| N3 | C13 | N4 | C15 | 178.7° | 179.9° |
| C13 | N3 | C10 | C11 | 179.5° | 174.8° |
| N3 | C13 | C15 | C14 | 173.6° | 179.5° |
| N3 | C13 | C15 | H15 | 6.3° | 0.0° |
| N3 | C13 | N4 | HN4 | 0.8° | 0.0° |
| C10 | N3 | C13 | N4 | 176.8° | 173.8° |
| N3 | C10 | C11 | C12 | 180.0° | 180.0° |
| N3 | C10 | C11 | H11 | 0.1° | 0.0° |
| C10 | N3 | C13 | C15 | 1.6° | 6.1° |
| HN3 | N3 | C13 | N4 | 3.2° | 6.2° |
| HN3 | N3 | C10 | C11 | 0.5° | 5.2° |
| HN3 | N3 | C13 | C15 | 178.4° | 173.8° |
| N5 | N4 | C13 | HN4 | 180.0° | 179.7° |
| N5 | N4 | C13 | C15 | 2.1° | 0.2° |
| N4 | N5 | C14 | C16 | 167.9° | 180.0° |
| N4 | N5 | C14 | C15 | 11.6° | 0.3° |
| C13 | N4 | N5 | C14 | 8.5° | 0.0° |
| N4 | C13 | C15 | C14 | 5.0° | 0.4° |
| N4 | C13 | C15 | H15 | 175.0° | 179.9° |
| N5 | C14 | C15 | C13 | 10.0° | 0.4° |
| N5 | C14 | C16 | C15 | 179.4° | 179.7° |
| N5 | C14 | C15 | H15 | 170.0° | 179.9° |
| N5 | C14 | C16 | C18 | 65.8° | 163.7° |
| N5 | C14 | C16 | C17 | 132.8° | 95.0° |
| N5 | C14 | C16 | H16 | 79.4° | 50.6° |
| C14 | N5 | N4 | HN4 | 171.5° | 179.7° |
| C19 | N6 | C9 | HN6 | 180.0° | 179.9° |
| N6 | C19 | C20 | C24 | 178.0° | 180.0° |
| N6 | C19 | C20 | C21 | 178.5° | 180.0° |
| N6 | C19 | C20 | H20 | 1.6° | 0.0° |
| N6 | C19 | C24 | C23 | 178.6° | 179.9° |
| N6 | C19 | C24 | H24 | 1.3° | 0.0° |
| C9 | N6 | C19 | C20 | 30.9° | 33.2° |
| C9 | N6 | C19 | C24 | 151.0° | 146.8° |
| HN6 | N6 | C19 | C20 | 149.1° | 146.7° |
| HN6 | N6 | C19 | C24 | 29.0° | 33.3° |
| C25 | N7 | C22 | HN7 | 180.0° | 179.8° |
| N7 | C25 | N8 | H25 | 180.0° | 179.9° |
| N7 | C25 | N8 | C21 | 6.6° | 0.3° |
| C25 | N7 | C22 | C21 | 4.2° | 0.2° |
| C25 | N7 | C22 | C23 | 175.4° | 179.8° |
| C22 | N7 | C25 | N8 | 6.8° | 0.0° |
| N7 | C22 | C21 | N8 | 0.1° | 0.4° |
| N7 | C22 | C21 | C20 | 179.8° | 180.0° |
| N7 | C22 | C21 | C23 | 179.7° | 180.0° |
| N7 | C22 | C23 | C24 | 179.7° | 180.0° |
| N7 | C22 | C23 | H23 | 0.3° | 0.0° |
| C22 | N7 | C25 | H25 | 173.2° | 180.0° |
| C25 | N8 | C21 | C20 | 175.7° | 180.0° |
| C25 | N8 | C21 | C22 | 3.9° | 0.4° |
| N8 | C25 | N7 | HN7 | 173.2° | 179.7° |
| N8 | C21 | C20 | C19 | 179.8° | 179.5° |
| N8 | C21 | C20 | C22 | 179.6° | 179.5° |
| N8 | C21 | C20 | H20 | 0.3° | 0.5° |
| N8 | C21 | C22 | C23 | 179.5° | 179.6° |
| C21 | N8 | C25 | H25 | 173.4° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
| C13 | C15 | C14 | C16 | 169.5° | 179.9° |
| C13 | C15 | C14 | H15 | 180.0° | 179.5° |
| C15 | C13 | N4 | HN4 | 177.9° | 179.9° |
| C16 | C14 | C15 | H15 | 10.5° | 0.3° |
| C14 | C16 | C18 | C17 | 100.7° | 107.5° |
| C14 | C16 | C18 | H16 | 129.5° | 145.0° |
| C14 | C16 | C17 | H16 | 126.2° | 145.0° |
| C14 | C16 | C17 | H17 | 6.8° | 0.0° |
| C14 | C16 | C17 | H17A | 120.1° | 145.0° |
| C14 | C16 | C18 | H18 | 139.3° | 145.0° |
| C14 | C16 | C18 | H18A | 26.1° | 0.0° |
| C15 | C14 | C16 | C18 | 114.8° | 15.9° |
| C15 | C14 | C16 | C17 | 47.7° | 84.7° |
| C15 | C14 | C16 | H16 | 100.0° | 129.7° |
| C18 | C16 | C17 | H16 | 120.5° | 107.5° |
| C16 | C18 | C17 | H18 | 120.0° | 107.5° |
| C16 | C18 | C17 | H18A | 126.8° | 107.4° |
| C16 | C18 | C17 | H17 | 120.0° | 107.5° |
| C16 | C18 | C17 | H17A | 126.7° | 107.5° |
| C16 | C18 | H18 | H18A | 138.0° | 145.7° |
| C16 | C17 | H17 | H17A | 138.9° | 145.7° |
| H16 | C16 | C17 | H17 | 119.4° | 145.0° |
| H16 | C16 | C17 | H17A | 6.1° | 0.1° |
| H16 | C16 | C18 | H18 | 9.8° | 0.0° |
| H16 | C16 | C18 | H18A | 103.4° | 145.0° |
| C18 | C17 | H17 | H17A | 138.9° | 145.7° |
| C17 | C18 | H18 | H18A | 138.0° | 145.7° |
| H17 | C17 | C18 | H18 | 120.0° | 145.0° |
| H17 | C17 | C18 | H18A | 6.8° | 0.0° |
| H17A | C17 | C18 | H18 | 6.7° | 0.0° |
| H17A | C17 | C18 | H18A | 106.5° | 145.1° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C19 | C24 | C23 | 0.5° | 0.1° |
| C20 | C19 | C24 | H24 | 179.5° | 180.0° |
| C24 | C19 | C20 | C21 | 0.5° | 0.0° |
| C24 | C19 | C20 | H20 | 179.5° | 180.0° |
| C19 | C24 | C23 | C22 | 0.2° | 0.1° |
| C19 | C24 | C23 | H24 | 180.0° | 179.9° |
| C19 | C24 | C23 | H23 | 179.8° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| H20 | C20 | C21 | C22 | 179.9° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C21 | C22 | C23 | H23 | 179.8° | 180.0° |
| C21 | C22 | N7 | HN7 | 175.8° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | H24 | 179.8° | 180.0° |
| C23 | C22 | N7 | HN7 | 4.6° | 0.0° |
| H23 | C23 | C24 | H24 | 0.2° | 0.1° |
| H25 | C25 | N7 | HN7 | 6.8° | 0.2° |
