IKG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C20 | doub | 1.22Å | 1.24Å | |
| C21 | C22 | sing | 1.54Å | 1.54Å | |
| C21 | N4 | sing | 1.47Å | 1.47Å | |
| C22 | C23 | sing | 1.54Å | 1.54Å | |
| N4 | C20 | sing | 1.35Å | 1.39Å | |
| N4 | C23 | sing | 1.47Å | 1.47Å | |
| C20 | C17 | sing | 1.48Å | 1.51Å | |
| C17 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | C24 | sing | 1.47Å | 1.44Å | |
| C12 | N3 | sing | 1.46Å | 1.43Å | |
| C24 | N5 | trip | 1.14Å | 1.15Å | |
| N3 | C11 | sing | 1.35Å | 1.33Å | |
| O4 | C11 | doub | 1.21Å | 1.23Å | |
| C11 | C10 | sing | 1.48Å | 1.45Å | |
| C10 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | O3 | sing | 1.34Å | 1.35Å | Aromatic |
| N2 | C9 | sing | 1.35Å | 1.39Å | Aromatic |
| O3 | N1 | sing | 1.21Å | 1.42Å | Aromatic |
| C9 | N1 | doub | 1.31Å | 1.30Å | Aromatic |
| C9 | C5 | sing | 1.48Å | 1.47Å | |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C7 | O2 | sing | 1.36Å | 1.38Å | |
| C8 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C20 | N4 | 118.2° | 120.0° |
| O5 | C20 | C17 | 119.1° | 120.0° |
| C22 | C21 | N4 | 85.4° | 88.0° |
| C21 | C22 | C23 | 91.0° | 83.3° |
| C22 | C21 | H11 | 115.1° | 113.5° |
| C22 | C21 | H12 | 115.1° | 113.4° |
| C21 | C22 | H22 | 113.9° | 114.2° |
| C21 | C22 | H23 | 113.9° | 114.2° |
| C21 | N4 | C20 | 128.9° | 136.1° |
| C21 | N4 | C23 | 97.3° | 87.9° |
| N4 | C21 | H11 | 115.1° | 113.4° |
| N4 | C21 | H12 | 115.1° | 113.5° |
| C22 | C23 | N4 | 85.4° | 88.0° |
| C22 | C23 | H9 | 115.1° | 113.5° |
| C22 | C23 | H10 | 115.1° | 113.5° |
| C23 | C22 | H22 | 113.8° | 114.2° |
| C23 | C22 | H23 | 113.9° | 114.3° |
| C20 | N4 | C23 | 133.8° | 136.0° |
| N4 | C20 | C17 | 122.7° | 120.0° |
| N4 | C23 | H9 | 115.1° | 113.5° |
| N4 | C23 | H10 | 115.1° | 113.4° |
| C20 | C17 | C16 | 124.3° | 120.2° |
| C20 | C17 | C18 | 118.0° | 120.1° |
| C16 | C17 | C18 | 117.8° | 119.7° |
| C17 | C16 | C15 | 121.2° | 119.9° |
| C17 | C16 | H19 | 119.4° | 120.1° |
| C17 | C18 | C19 | 120.7° | 119.8° |
| C17 | C18 | H20 | 119.6° | 120.1° |
| C16 | C15 | C14 | 120.7° | 120.1° |
| C16 | C15 | H8 | 119.6° | 119.9° |
| C15 | C16 | H19 | 119.4° | 120.0° |
| C18 | C19 | C14 | 121.5° | 120.2° |
| C19 | C18 | H20 | 119.6° | 120.1° |
| C18 | C19 | H21 | 119.3° | 119.9° |
| C15 | C14 | C19 | 118.1° | 120.3° |
| C15 | C14 | C13 | 121.4° | 119.8° |
| C14 | C15 | H8 | 119.6° | 120.0° |
| C19 | C14 | C13 | 120.5° | 119.9° |
| C14 | C19 | H21 | 119.3° | 120.0° |
| C14 | C13 | C12 | 110.8° | 109.5° |
| C14 | C13 | H6 | 109.1° | 109.5° |
| C14 | C13 | H7 | 109.1° | 109.5° |
| C13 | C12 | C24 | 106.9° | 109.5° |
| C13 | C12 | N3 | 110.3° | 109.4° |
| C12 | C13 | H6 | 109.1° | 109.5° |
| C12 | C13 | H7 | 109.2° | 109.4° |
| C13 | C12 | H14 | 108.6° | 109.5° |
| C24 | C12 | N3 | 111.7° | 109.5° |
| C12 | C24 | N5 | 179.2° | 179.9° |
| C24 | C12 | H14 | 109.5° | 109.5° |
| C12 | N3 | C11 | 122.8° | 120.0° |
| N3 | C12 | H14 | 109.7° | 109.5° |
| C12 | N3 | H18 | 118.6° | 120.0° |
| N3 | C11 | O4 | 122.8° | 120.0° |
| N3 | C11 | C10 | 118.1° | 120.0° |
| C11 | N3 | H18 | 118.6° | 120.0° |
| O4 | C11 | C10 | 119.0° | 120.0° |
| C11 | C10 | N2 | 132.0° | 126.6° |
| C11 | C10 | O3 | 116.0° | 126.5° |
| N2 | C10 | O3 | 112.0° | 106.9° |
| C10 | N2 | C9 | 102.8° | 105.6° |
| C10 | O3 | N1 | 106.7° | 110.0° |
| N2 | C9 | N1 | 114.6° | 107.3° |
| N2 | C9 | C5 | 126.9° | 126.3° |
| O3 | N1 | C9 | 104.0° | 110.2° |
| N1 | C9 | C5 | 118.5° | 126.3° |
| C9 | C5 | C4 | 118.0° | 120.0° |
| C9 | C5 | C6 | 122.9° | 120.1° |
| C4 | C5 | C6 | 118.8° | 119.9° |
| C5 | C4 | C3 | 121.7° | 120.1° |
| C5 | C4 | H1 | 119.1° | 120.0° |
| C5 | C6 | C7 | 120.2° | 119.9° |
| C5 | C6 | H13 | 119.9° | 120.0° |
| C4 | C3 | C2 | 120.6° | 120.1° |
| C3 | C4 | H1 | 119.2° | 120.0° |
| C4 | C3 | H2 | 119.7° | 120.0° |
| C6 | C7 | C2 | 120.0° | 120.0° |
| C6 | C7 | O2 | 125.0° | 120.0° |
| C7 | C6 | H13 | 119.9° | 120.0° |
| C3 | C2 | C7 | 118.7° | 120.1° |
| C3 | C2 | O1 | 123.1° | 119.9° |
| C2 | C3 | H2 | 119.7° | 119.9° |
| C2 | C7 | O2 | 115.0° | 120.0° |
| C7 | C2 | O1 | 118.2° | 119.9° |
| C7 | O2 | C8 | 118.4° | 117.0° |
| O2 | C8 | H3 | 109.5° | 109.5° |
| O2 | C8 | H4 | 109.5° | 109.5° |
| O2 | C8 | H5 | 109.4° | 109.5° |
| C2 | O1 | C1 | 116.4° | 117.0° |
| O1 | C1 | H15 | 109.5° | 109.5° |
| O1 | C1 | H16 | 109.4° | 109.4° |
| O1 | C1 | H17 | 109.5° | 109.4° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H3 | C8 | H5 | 109.5° | 109.4° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H9 | C23 | H10 | 109.5° | 112.8° |
| H11 | C21 | H12 | 109.5° | 112.8° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H17 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.5° | 109.5° |
| H22 | C22 | H23 | 109.5° | 113.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C20 | N4 | C21 | 16.3° | 2.9° |
| O5 | C20 | N4 | C17 | 178.9° | 179.9° |
| O5 | C20 | N4 | C23 | 161.6° | 177.1° |
| O5 | C20 | C17 | C16 | 147.7° | 8.0° |
| O5 | C20 | C17 | C18 | 31.2° | 172.1° |
| C22 | C21 | N4 | H11 | 115.6° | 114.8° |
| C22 | C21 | N4 | H12 | 115.6° | 114.8° |
| C21 | C22 | C23 | H22 | 116.8° | 113.6° |
| C21 | C22 | C23 | H23 | 116.8° | 113.6° |
| C22 | C21 | N4 | C20 | 174.4° | 153.0° |
| C22 | C21 | N4 | C23 | 7.2° | 27.1° |
| C21 | C22 | C23 | H9 | 108.8° | 140.8° |
| C21 | C22 | C23 | H10 | 122.4° | 88.7° |
| C22 | C21 | H11 | H12 | 131.5° | 130.7° |
| C21 | C22 | H22 | H23 | 128.8° | 133.2° |
| C21 | N4 | C20 | C23 | 177.9° | 179.9° |
| C21 | N4 | C20 | C17 | 164.8° | 177.2° |
| C21 | N4 | C23 | H9 | 108.4° | 141.9° |
| C21 | N4 | C23 | H10 | 122.8° | 87.7° |
| N4 | C21 | H11 | H12 | 131.5° | 130.9° |
| N4 | C21 | C22 | H22 | 123.5° | 87.5° |
| N4 | C21 | C22 | H23 | 110.0° | 139.7° |
| C22 | C23 | N4 | C20 | 174.5° | 152.9° |
| C22 | C23 | N4 | H9 | 115.6° | 114.8° |
| C22 | C23 | N4 | H10 | 115.6° | 114.8° |
| C22 | C23 | H9 | H10 | 131.5° | 130.8° |
| C23 | C22 | C21 | H11 | 122.4° | 88.7° |
| C23 | C22 | C21 | H12 | 108.8° | 140.9° |
| C23 | C22 | H22 | H23 | 128.7° | 133.3° |
| N4 | C20 | C17 | C16 | 31.2° | 172.1° |
| N4 | C20 | C17 | C18 | 149.9° | 7.9° |
| C20 | N4 | C23 | H9 | 69.9° | 38.1° |
| C20 | N4 | C23 | H10 | 58.8° | 92.3° |
| C20 | N4 | C21 | H11 | 58.7° | 92.3° |
| C20 | N4 | C21 | H12 | 70.0° | 38.2° |
| C23 | N4 | C20 | C17 | 17.3° | 2.9° |
| N4 | C23 | H9 | H10 | 131.5° | 130.7° |
| C23 | N4 | C21 | H11 | 122.8° | 87.7° |
| C23 | N4 | C21 | H12 | 108.4° | 141.8° |
| N4 | C23 | C22 | H22 | 123.6° | 87.5° |
| N4 | C23 | C22 | H23 | 110.0° | 139.6° |
| C20 | C17 | C16 | C18 | 178.9° | 179.9° |
| C20 | C17 | C16 | C15 | 176.8° | 180.0° |
| C20 | C17 | C18 | C19 | 178.0° | 179.8° |
| C20 | C17 | C16 | H19 | 3.2° | 0.1° |
| C20 | C17 | C18 | H20 | 2.1° | 0.0° |
| C17 | C16 | C15 | H19 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 1.0° | 0.2° |
| C17 | C16 | C15 | C14 | 1.7° | 0.0° |
| C17 | C16 | C15 | H8 | 178.3° | 179.7° |
| C16 | C17 | C18 | H20 | 179.0° | 180.0° |
| C18 | C17 | C16 | C15 | 2.1° | 0.1° |
| C17 | C18 | C19 | H20 | 180.0° | 179.8° |
| C17 | C18 | C19 | C14 | 0.5° | 0.5° |
| C18 | C17 | C16 | H19 | 177.9° | 180.0° |
| C17 | C18 | C19 | H21 | 179.5° | 180.0° |
| C16 | C15 | C14 | H8 | 180.0° | 179.7° |
| C16 | C15 | C14 | C19 | 0.1° | 0.3° |
| C16 | C15 | C14 | C13 | 179.0° | 179.8° |
| C18 | C19 | C14 | C15 | 1.0° | 0.5° |
| C18 | C19 | C14 | H21 | 180.0° | 179.5° |
| C18 | C19 | C14 | C13 | 179.9° | 179.5° |
| C15 | C14 | C19 | C13 | 179.1° | 179.9° |
| C15 | C14 | C13 | C12 | 88.1° | 90.0° |
| C15 | C14 | C13 | H6 | 151.7° | 150.0° |
| C15 | C14 | C13 | H7 | 32.1° | 29.9° |
| C14 | C15 | C16 | H19 | 178.3° | 180.0° |
| C15 | C14 | C19 | H21 | 179.0° | 179.9° |
| C19 | C14 | C13 | C12 | 90.9° | 90.0° |
| C19 | C14 | C13 | H6 | 29.2° | 30.0° |
| C19 | C14 | C13 | H7 | 148.9° | 150.0° |
| C19 | C14 | C15 | H8 | 179.9° | 180.0° |
| C14 | C19 | C18 | H20 | 179.5° | 179.7° |
| C14 | C13 | C12 | H6 | 120.2° | 120.0° |
| C14 | C13 | C12 | H7 | 120.2° | 120.0° |
| C14 | C13 | C12 | C24 | 59.5° | 175.0° |
| C14 | C13 | C12 | N3 | 178.8° | 65.0° |
| C14 | C13 | H6 | H7 | 119.4° | 120.0° |
| C13 | C14 | C15 | H8 | 1.0° | 0.1° |
| C14 | C13 | C12 | H14 | 58.6° | 55.0° |
| C13 | C14 | C19 | H21 | 0.1° | 0.0° |
| C13 | C12 | C24 | N3 | 120.8° | 120.0° |
| C13 | C12 | C24 | H14 | 117.5° | 120.0° |
| C13 | C12 | N3 | H14 | 119.6° | 120.0° |
| C13 | C12 | C24 | N5 | 145.9° | 165.1° |
| C13 | C12 | N3 | C11 | 79.0° | 155.0° |
| C12 | C13 | H6 | H7 | 119.4° | 120.0° |
| C13 | C12 | N3 | H18 | 101.0° | 25.0° |
| C24 | C12 | N3 | H14 | 121.6° | 120.0° |
| C24 | C12 | N3 | C11 | 162.3° | 85.0° |
| C24 | C12 | C13 | H6 | 179.7° | 65.0° |
| C24 | C12 | C13 | H7 | 60.7° | 55.0° |
| C24 | C12 | N3 | H18 | 17.7° | 94.9° |
| N3 | C12 | C24 | N5 | 93.3° | 74.9° |
| C12 | N3 | C11 | H18 | 180.0° | 180.0° |
| C12 | N3 | C11 | O4 | 10.0° | 0.0° |
| C12 | N3 | C11 | C10 | 172.9° | 180.0° |
| N3 | C12 | C13 | H6 | 58.6° | 55.0° |
| N3 | C12 | C13 | H7 | 61.0° | 175.0° |
| N5 | C24 | C12 | H14 | 28.4° | 45.1° |
| N3 | C11 | O4 | C10 | 177.1° | 179.9° |
| N3 | C11 | C10 | N2 | 22.2° | 180.0° |
| N3 | C11 | C10 | O3 | 160.5° | 0.5° |
| C11 | N3 | C12 | H14 | 40.7° | 35.0° |
| O4 | C11 | C10 | N2 | 155.0° | 0.0° |
| O4 | C11 | C10 | O3 | 22.3° | 179.6° |
| O4 | C11 | N3 | H18 | 170.0° | 179.9° |
| C11 | C10 | N2 | O3 | 177.4° | 179.6° |
| C11 | C10 | N2 | C9 | 177.4° | 180.0° |
| C11 | C10 | O3 | N1 | 179.0° | 179.9° |
| C10 | C11 | N3 | H18 | 7.1° | 0.0° |
| N2 | C10 | O3 | N1 | 1.2° | 0.2° |
| C10 | N2 | C9 | N1 | 1.2° | 0.4° |
| C10 | N2 | C9 | C5 | 178.6° | 179.9° |
| O3 | C10 | N2 | C9 | 0.1° | 0.4° |
| C10 | O3 | N1 | C9 | 1.8° | 0.0° |
| N2 | C9 | N1 | O3 | 1.9° | 0.3° |
| N2 | C9 | N1 | C5 | 177.7° | 179.7° |
| N2 | C9 | C5 | C4 | 147.8° | 0.3° |
| N2 | C9 | C5 | C6 | 38.4° | 180.0° |
| O3 | N1 | C9 | C5 | 179.5° | 180.0° |
| N1 | C9 | C5 | C4 | 34.8° | 180.0° |
| N1 | C9 | C5 | C6 | 138.9° | 0.3° |
| C9 | C5 | C4 | C6 | 174.0° | 179.7° |
| C9 | C5 | C4 | C3 | 176.8° | 180.0° |
| C9 | C5 | C6 | C7 | 175.4° | 180.0° |
| C9 | C5 | C4 | H1 | 3.1° | 0.1° |
| C9 | C5 | C6 | H13 | 4.6° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 1.7° | 0.3° |
| C5 | C4 | C3 | C2 | 3.1° | 0.0° |
| C5 | C4 | C3 | H2 | 176.9° | 180.0° |
| C4 | C5 | C6 | H13 | 178.3° | 179.7° |
| C6 | C5 | C4 | C3 | 2.8° | 0.3° |
| C5 | C6 | C7 | H13 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 1.0° | 0.1° |
| C5 | C6 | C7 | O2 | 179.0° | 180.0° |
| C6 | C5 | C4 | H1 | 177.2° | 179.8° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 2.3° | 0.3° |
| C4 | C3 | C2 | O1 | 178.7° | 180.0° |
| C6 | C7 | C2 | C3 | 1.3° | 0.2° |
| C6 | C7 | C2 | O2 | 178.2° | 179.9° |
| C6 | C7 | O2 | C8 | 14.1° | 0.1° |
| C6 | C7 | C2 | O1 | 179.7° | 179.9° |
| C3 | C2 | C7 | O1 | 179.0° | 179.7° |
| C3 | C2 | C7 | O2 | 179.4° | 179.7° |
| C3 | C2 | O1 | C1 | 33.6° | 0.1° |
| C2 | C3 | C4 | H1 | 176.8° | 179.9° |
| C2 | C7 | O2 | C8 | 167.9° | 180.0° |
| C7 | C2 | O1 | C1 | 147.4° | 179.8° |
| C7 | C2 | C3 | H2 | 177.7° | 179.8° |
| C2 | C7 | C6 | H13 | 179.0° | 180.0° |
| O2 | C7 | C2 | O1 | 1.5° | 0.0° |
| C7 | O2 | C8 | H3 | 180.0° | 60.0° |
| C7 | O2 | C8 | H4 | 60.0° | 180.0° |
| C7 | O2 | C8 | H5 | 60.0° | 59.9° |
| O2 | C7 | C6 | H13 | 1.0° | 0.1° |
| O2 | C8 | H3 | H4 | 120.0° | 120.0° |
| O2 | C8 | H3 | H5 | 120.0° | 120.0° |
| O2 | C8 | H4 | H5 | 120.0° | 120.0° |
| O1 | C2 | C3 | H2 | 1.3° | 0.1° |
| C2 | O1 | C1 | H15 | 180.0° | 59.9° |
| C2 | O1 | C1 | H16 | 60.0° | 180.0° |
| C2 | O1 | C1 | H17 | 60.0° | 60.1° |
| O1 | C1 | H15 | H16 | 120.0° | 120.0° |
| O1 | C1 | H15 | H17 | 120.0° | 120.0° |
| O1 | C1 | H16 | H17 | 120.0° | 119.9° |
| H1 | C4 | C3 | H2 | 3.2° | 0.0° |
| H3 | C8 | H4 | H5 | 120.0° | 120.0° |
| H6 | C13 | C12 | H14 | 61.6° | 175.0° |
| H7 | C13 | C12 | H14 | 178.8° | 65.0° |
| H8 | C15 | C16 | H19 | 1.7° | 0.3° |
| H9 | C23 | C22 | H22 | 7.9° | 27.3° |
| H9 | C23 | C22 | H23 | 134.4° | 105.6° |
| H10 | C23 | C22 | H22 | 120.8° | 157.7° |
| H10 | C23 | C22 | H23 | 5.6° | 24.9° |
| H11 | C21 | C22 | H22 | 120.9° | 157.7° |
| H11 | C21 | C22 | H23 | 5.6° | 25.0° |
| H12 | C21 | C22 | H22 | 7.9° | 27.3° |
| H12 | C21 | C22 | H23 | 134.4° | 105.5° |
| H14 | C12 | N3 | H18 | 139.3° | 145.0° |
| H15 | C1 | H16 | H17 | 120.0° | 120.0° |
| H20 | C18 | C19 | H21 | 0.5° | 0.2° |
