IKD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | N7 | sing | 1.40Å | 1.36Å | Aromatic |
| N6 | C7 | sing | 1.36Å | 1.34Å | Aromatic |
| N7 | C5 | doub | 1.31Å | 1.34Å | Aromatic |
| N1 | C7 | sing | 1.39Å | 1.41Å | |
| N1 | C8 | sing | 1.39Å | 1.40Å | |
| C7 | C6 | doub | 1.36Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| N5 | C11 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C10 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | N3 | sing | 1.38Å | 1.37Å | |
| N3 | C12 | sing | 1.40Å | 1.42Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.47Å | 1.46Å | |
| C17 | N4 | trip | 1.14Å | 1.14Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| N6 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | N6 | C7 | 111.7° | 107.8° |
| N6 | N7 | C5 | 107.0° | 108.4° |
| N7 | N6 | H21 | 124.2° | 126.1° |
| N6 | C7 | N1 | 122.6° | 126.3° |
| N6 | C7 | C6 | 106.0° | 107.5° |
| C7 | N6 | H21 | 124.1° | 126.1° |
| N7 | C5 | C6 | 108.6° | 108.5° |
| N7 | C5 | C2 | 120.6° | 125.8° |
| C7 | N1 | C8 | 125.8° | 120.0° |
| N1 | C7 | C6 | 131.3° | 126.3° |
| C7 | N1 | H1 | 117.1° | 120.0° |
| N1 | C8 | C9 | 124.1° | 120.5° |
| N1 | C8 | N5 | 114.9° | 120.5° |
| C8 | N1 | H1 | 117.1° | 120.0° |
| C7 | C6 | C5 | 106.7° | 107.9° |
| C7 | C6 | H6 | 126.7° | 126.1° |
| C9 | C8 | N5 | 121.0° | 119.0° |
| C8 | C9 | C10 | 117.2° | 118.5° |
| C8 | C9 | H15 | 121.4° | 120.7° |
| C8 | N5 | C11 | 118.2° | 120.6° |
| C6 | C5 | C2 | 130.8° | 125.8° |
| C5 | C6 | H6 | 126.6° | 126.1° |
| C5 | C2 | C1 | 109.3° | 109.5° |
| C5 | C2 | C4 | 110.5° | 109.5° |
| C5 | C2 | C3 | 110.8° | 109.5° |
| C1 | C2 | C4 | 108.5° | 109.5° |
| C1 | C2 | C3 | 109.1° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C9 | C10 | N2 | 123.0° | 119.3° |
| C9 | C10 | H7 | 118.5° | 120.3° |
| C10 | C9 | H15 | 121.4° | 120.8° |
| C4 | C2 | C3 | 108.7° | 109.4° |
| C2 | C4 | H3 | 109.5° | 109.5° |
| C2 | C4 | H4 | 109.5° | 109.5° |
| C2 | C4 | H5 | 109.5° | 109.4° |
| N5 | C11 | N2 | 123.9° | 121.6° |
| N5 | C11 | N3 | 117.0° | 119.2° |
| C2 | C3 | H12 | 109.5° | 109.5° |
| C2 | C3 | H13 | 109.5° | 109.4° |
| C2 | C3 | H14 | 109.5° | 109.5° |
| C10 | N2 | C11 | 116.6° | 120.9° |
| N2 | C10 | H7 | 118.5° | 120.4° |
| N2 | C11 | N3 | 119.1° | 119.2° |
| C11 | N3 | C12 | 127.0° | 120.0° |
| C11 | N3 | H2 | 116.5° | 120.0° |
| N3 | C12 | C19 | 118.1° | 120.1° |
| N3 | C12 | C13 | 123.4° | 120.1° |
| C12 | N3 | H2 | 116.5° | 120.0° |
| C18 | C19 | C12 | 120.6° | 119.9° |
| C19 | C18 | C15 | 121.5° | 120.1° |
| C19 | C18 | H19 | 119.2° | 120.0° |
| C18 | C19 | H20 | 119.7° | 120.0° |
| C19 | C12 | C13 | 118.4° | 119.9° |
| C12 | C19 | H20 | 119.7° | 120.0° |
| C18 | C15 | C16 | 119.7° | 119.9° |
| C18 | C15 | C14 | 117.8° | 120.2° |
| C15 | C18 | H19 | 119.2° | 119.9° |
| C12 | C13 | C14 | 120.1° | 119.9° |
| C12 | C13 | H8 | 120.0° | 120.0° |
| C16 | C15 | C14 | 122.5° | 119.9° |
| C15 | C16 | C17 | 114.2° | 109.5° |
| C15 | C16 | H17 | 108.3° | 109.4° |
| C15 | C16 | H18 | 108.3° | 109.4° |
| C15 | C14 | C13 | 121.6° | 120.1° |
| C15 | C14 | H16 | 119.2° | 120.0° |
| C14 | C13 | H8 | 120.0° | 120.0° |
| C13 | C14 | H16 | 119.2° | 120.0° |
| C16 | C17 | N4 | 174.7° | 179.9° |
| C17 | C16 | H17 | 108.3° | 109.5° |
| C17 | C16 | H18 | 108.3° | 109.5° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H3 | C4 | H5 | 109.4° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H9 | C1 | H11 | 109.4° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.4° |
| H12 | C3 | H14 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.4° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | N6 | C7 | H21 | 180.0° | 179.6° |
| N7 | N6 | C7 | N1 | 179.3° | 179.8° |
| N7 | N6 | C7 | C6 | 0.3° | 0.2° |
| N6 | N7 | C5 | C6 | 1.7° | 0.4° |
| N6 | N7 | C5 | C2 | 179.5° | 179.9° |
| C7 | N6 | N7 | C5 | 1.3° | 0.4° |
| N6 | C7 | N1 | C6 | 179.4° | 179.9° |
| N6 | C7 | N1 | C8 | 168.6° | 172.7° |
| N6 | C7 | C6 | C5 | 0.8° | 0.0° |
| N6 | C7 | N1 | H1 | 11.4° | 7.5° |
| N6 | C7 | C6 | H6 | 179.2° | 180.0° |
| N7 | C5 | C6 | C7 | 1.6° | 0.2° |
| N7 | C5 | C6 | C2 | 177.4° | 179.8° |
| N7 | C5 | C2 | C1 | 98.9° | 135.3° |
| N7 | C5 | C2 | C4 | 20.4° | 104.7° |
| N7 | C5 | C2 | C3 | 140.9° | 15.3° |
| N7 | C5 | C6 | H6 | 178.4° | 179.8° |
| C5 | N7 | N6 | H21 | 178.7° | 180.0° |
| C7 | N1 | C8 | H1 | 180.0° | 179.8° |
| C7 | N1 | C8 | C9 | 167.3° | 175.1° |
| C7 | N1 | C8 | N5 | 10.7° | 4.7° |
| N1 | C7 | C6 | C5 | 179.7° | 180.0° |
| N1 | C7 | C6 | H6 | 0.3° | 0.1° |
| N1 | C7 | N6 | H21 | 0.7° | 0.2° |
| C8 | N1 | C7 | C6 | 10.8° | 7.4° |
| N1 | C8 | C9 | N5 | 177.9° | 179.8° |
| N1 | C8 | C9 | C10 | 179.6° | 180.0° |
| N1 | C8 | N5 | C11 | 179.1° | 179.9° |
| N1 | C8 | C9 | H15 | 0.4° | 0.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C2 | 179.0° | 180.0° |
| C6 | C7 | N1 | H1 | 169.2° | 172.4° |
| C6 | C7 | N6 | H21 | 179.7° | 179.8° |
| C8 | C9 | C10 | H15 | 180.0° | 180.0° |
| C9 | C8 | N5 | C11 | 1.1° | 0.2° |
| C8 | C9 | C10 | N2 | 2.2° | 0.0° |
| C9 | C8 | N1 | H1 | 12.7° | 5.1° |
| C8 | C9 | C10 | H7 | 177.8° | 179.7° |
| N5 | C8 | C9 | C10 | 1.7° | 0.2° |
| C8 | N5 | C11 | N2 | 0.8° | 0.1° |
| C8 | N5 | C11 | N3 | 178.3° | 179.7° |
| N5 | C8 | N1 | H1 | 169.3° | 175.1° |
| N5 | C8 | C9 | H15 | 178.3° | 179.8° |
| C6 | C5 | C2 | C1 | 78.3° | 45.0° |
| C6 | C5 | C2 | C4 | 162.5° | 75.0° |
| C6 | C5 | C2 | C3 | 41.9° | 165.0° |
| C5 | C2 | C1 | C4 | 120.5° | 120.0° |
| C5 | C2 | C1 | C3 | 121.3° | 120.0° |
| C5 | C2 | C4 | C3 | 121.8° | 120.0° |
| C5 | C2 | C4 | H3 | 180.0° | 59.9° |
| C5 | C2 | C4 | H4 | 60.0° | 180.0° |
| C5 | C2 | C4 | H5 | 60.0° | 60.0° |
| C2 | C5 | C6 | H6 | 1.0° | 0.0° |
| C5 | C2 | C1 | H9 | 180.0° | 180.0° |
| C5 | C2 | C1 | H10 | 60.0° | 60.0° |
| C5 | C2 | C1 | H11 | 60.0° | 60.0° |
| C5 | C2 | C3 | H12 | 180.0° | 59.9° |
| C5 | C2 | C3 | H13 | 60.0° | 60.0° |
| C5 | C2 | C3 | H14 | 60.0° | 180.0° |
| C1 | C2 | C4 | C3 | 118.5° | 120.0° |
| C1 | C2 | C4 | H3 | 60.3° | 180.0° |
| C1 | C2 | C4 | H4 | 59.7° | 59.9° |
| C1 | C2 | C4 | H5 | 179.7° | 60.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.1° |
| C1 | C2 | C3 | H12 | 59.7° | 180.0° |
| C1 | C2 | C3 | H13 | 179.7° | 60.0° |
| C1 | C2 | C3 | H14 | 60.3° | 60.0° |
| C9 | C10 | N2 | H7 | 180.0° | 179.7° |
| C9 | C10 | N2 | C11 | 1.9° | 0.3° |
| C2 | C4 | H3 | H4 | 120.0° | 120.0° |
| C2 | C4 | H3 | H5 | 120.0° | 119.9° |
| C2 | C4 | H4 | H5 | 120.0° | 119.9° |
| C4 | C2 | C1 | H9 | 59.5° | 60.0° |
| C4 | C2 | C1 | H10 | 179.5° | 179.9° |
| C4 | C2 | C1 | H11 | 60.5° | 60.0° |
| C4 | C2 | C3 | H12 | 58.4° | 60.0° |
| C4 | C2 | C3 | H13 | 61.6° | 180.0° |
| C4 | C2 | C3 | H14 | 178.4° | 60.0° |
| N5 | C11 | N2 | C10 | 1.2° | 0.3° |
| N5 | C11 | N2 | N3 | 177.5° | 179.6° |
| N5 | C11 | N3 | C12 | 39.6° | 174.6° |
| N5 | C11 | N3 | H2 | 140.4° | 5.3° |
| C3 | C2 | C4 | H3 | 58.2° | 60.0° |
| C3 | C2 | C4 | H4 | 178.2° | 60.0° |
| C3 | C2 | C4 | H5 | 61.8° | 180.0° |
| C3 | C2 | C1 | H9 | 58.8° | 60.0° |
| C3 | C2 | C1 | H10 | 61.3° | 60.0° |
| C3 | C2 | C1 | H11 | 178.7° | 180.0° |
| C2 | C3 | H12 | H13 | 120.0° | 120.0° |
| C2 | C3 | H12 | H14 | 120.0° | 120.0° |
| C2 | C3 | H13 | H14 | 120.0° | 120.0° |
| C10 | N2 | C11 | N3 | 178.6° | 179.9° |
| N2 | C10 | C9 | H15 | 177.8° | 180.0° |
| N2 | C11 | N3 | C12 | 138.0° | 5.8° |
| N2 | C11 | N3 | H2 | 42.0° | 174.3° |
| C11 | N2 | C10 | H7 | 178.1° | 180.0° |
| C11 | N3 | C12 | H2 | 180.0° | 179.9° |
| C11 | N3 | C12 | C19 | 77.7° | 37.2° |
| C11 | N3 | C12 | C13 | 97.4° | 142.8° |
| N3 | C12 | C19 | C18 | 176.5° | 180.0° |
| N3 | C12 | C19 | C13 | 175.4° | 180.0° |
| N3 | C12 | C13 | C14 | 176.6° | 179.9° |
| N3 | C12 | C13 | H8 | 3.4° | 0.3° |
| N3 | C12 | C19 | H20 | 3.5° | 0.2° |
| C18 | C19 | C12 | H20 | 180.0° | 179.8° |
| C19 | C18 | C15 | H19 | 180.0° | 179.9° |
| C18 | C19 | C12 | C13 | 1.1° | 0.0° |
| C19 | C18 | C15 | C16 | 179.6° | 180.0° |
| C19 | C18 | C15 | C14 | 0.1° | 0.4° |
| C12 | C19 | C18 | C15 | 0.3° | 0.2° |
| C19 | C12 | C13 | C14 | 1.5° | 0.1° |
| C19 | C12 | N3 | H2 | 102.3° | 142.7° |
| C19 | C12 | C13 | H8 | 178.5° | 179.7° |
| C12 | C19 | C18 | H19 | 179.7° | 179.7° |
| C18 | C15 | C16 | C14 | 179.5° | 179.6° |
| C18 | C15 | C14 | C13 | 0.4° | 0.4° |
| C18 | C15 | C16 | C17 | 155.0° | 90.5° |
| C18 | C15 | C14 | H16 | 179.7° | 179.5° |
| C18 | C15 | C16 | H17 | 34.3° | 29.6° |
| C18 | C15 | C16 | H18 | 84.3° | 149.6° |
| C15 | C18 | C19 | H20 | 179.7° | 180.0° |
| C12 | C13 | C14 | C15 | 1.2° | 0.1° |
| C12 | C13 | C14 | H8 | 180.0° | 179.7° |
| C13 | C12 | N3 | H2 | 82.6° | 37.3° |
| C12 | C13 | C14 | H16 | 178.9° | 179.7° |
| C13 | C12 | C19 | H20 | 178.9° | 179.8° |
| C16 | C15 | C14 | C13 | 179.1° | 180.0° |
| C15 | C16 | C17 | H17 | 120.7° | 120.0° |
| C15 | C16 | C17 | H18 | 120.7° | 119.9° |
| C15 | C16 | C17 | N4 | 91.7° | 115.3° |
| C16 | C15 | C14 | H16 | 0.8° | 0.1° |
| C15 | C16 | H17 | H18 | 117.8° | 120.0° |
| C16 | C15 | C18 | H19 | 0.5° | 0.1° |
| C15 | C14 | C13 | H16 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 25.5° | 89.9° |
| C15 | C14 | C13 | H8 | 178.8° | 179.9° |
| C14 | C15 | C16 | H17 | 146.2° | 150.1° |
| C14 | C15 | C16 | H18 | 95.1° | 30.0° |
| C14 | C15 | C18 | H19 | 180.0° | 179.5° |
| C17 | C16 | H17 | H18 | 117.9° | 120.0° |
| N4 | C17 | C16 | H17 | 29.0° | 4.7° |
| N4 | C17 | C16 | H18 | 147.6° | 124.8° |
| H3 | C4 | H4 | H5 | 120.0° | 120.0° |
| H7 | C10 | C9 | H15 | 2.1° | 0.3° |
| H8 | C13 | C14 | H16 | 1.1° | 0.0° |
| H9 | C1 | H10 | H11 | 120.0° | 119.9° |
| H12 | C3 | H13 | H14 | 120.0° | 120.0° |
| H19 | C18 | C19 | H20 | 0.4° | 0.1° |
