IKE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N5 | doub | 1.33Å | 1.32Å | Aromatic |
| C1 | N4 | sing | 1.34Å | 1.32Å | Aromatic |
| C1 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C6 | sing | 1.47Å | 1.49Å | |
| C2 | N10 | sing | 1.36Å | 1.37Å | Aromatic |
| C3 | C16 | sing | 1.48Å | 1.50Å | |
| C3 | C13 | sing | 1.41Å | 1.42Å | Aromatic |
| N4 | C9 | doub | 1.32Å | 1.32Å | Aromatic |
| N5 | C8 | sing | 1.34Å | 1.33Å | Aromatic |
| C6 | O18 | doub | 1.22Å | 1.24Å | |
| C6 | N14 | sing | 1.35Å | 1.36Å | |
| N7 | C17 | sing | 1.37Å | 1.36Å | Aromatic |
| N7 | C12 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | C12 | doub | 1.36Å | 1.36Å | Aromatic |
| C8 | C19 | sing | 1.48Å | 1.48Å | |
| C9 | N14 | sing | 1.39Å | 1.40Å | |
| C9 | C15 | sing | 1.41Å | 1.43Å | Aromatic |
| N10 | N11 | sing | 1.40Å | 1.39Å | Aromatic |
| N10 | C22 | sing | 1.46Å | 1.47Å | |
| N11 | C13 | doub | 1.31Å | 1.32Å | Aromatic |
| C15 | C17 | doub | 1.35Å | 1.37Å | Aromatic |
| C16 | O20 | doub | 1.22Å | 1.25Å | |
| C16 | N21 | sing | 1.35Å | 1.36Å | |
| C19 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| N21 | C25 | sing | 1.47Å | 1.47Å | |
| C23 | C26 | sing | 1.38Å | 1.37Å | Aromatic |
| C24 | C27 | doub | 1.38Å | 1.37Å | Aromatic |
| C26 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C28 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| N14 | H11 | sing | 0.97Å | 1.00Å | |
| N21 | H12 | sing | 0.97Å | 1.00Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C1 | N4 | 128.3° | 131.6° |
| N5 | C1 | N7 | 109.3° | 108.1° |
| C1 | N5 | C8 | 109.1° | 109.2° |
| N4 | C1 | N7 | 122.3° | 120.3° |
| C1 | N4 | C9 | 121.7° | 120.9° |
| C1 | N7 | C17 | 118.8° | 120.2° |
| C1 | N7 | C12 | 105.5° | 107.4° |
| C3 | C2 | C6 | 128.0° | 126.5° |
| C3 | C2 | N10 | 107.2° | 107.0° |
| C2 | C3 | C16 | 127.6° | 126.4° |
| C2 | C3 | C13 | 106.1° | 107.2° |
| C6 | C2 | N10 | 124.8° | 126.5° |
| C2 | C6 | O18 | 118.2° | 120.0° |
| C2 | C6 | N14 | 122.4° | 120.0° |
| C2 | N10 | N11 | 109.3° | 108.2° |
| C2 | N10 | C22 | 124.7° | 125.9° |
| C16 | C3 | C13 | 126.2° | 126.4° |
| C3 | C16 | O20 | 122.1° | 120.0° |
| C3 | C16 | N21 | 114.5° | 120.0° |
| C3 | C13 | N11 | 109.8° | 108.5° |
| C3 | C13 | H1 | 125.1° | 125.8° |
| N4 | C9 | N14 | 115.9° | 120.0° |
| N4 | C9 | C15 | 118.2° | 120.2° |
| N5 | C8 | C12 | 108.7° | 108.3° |
| N5 | C8 | C19 | 119.6° | 125.8° |
| O18 | C6 | N14 | 119.4° | 120.0° |
| C6 | N14 | C9 | 119.5° | 120.0° |
| C6 | N14 | H11 | 120.2° | 120.0° |
| C17 | N7 | C12 | 135.6° | 132.5° |
| N7 | C17 | C15 | 119.3° | 119.2° |
| N7 | C17 | H3 | 120.4° | 120.3° |
| N7 | C12 | C8 | 107.4° | 107.0° |
| N7 | C12 | H10 | 126.3° | 126.5° |
| C12 | C8 | C19 | 131.4° | 125.8° |
| C8 | C12 | H10 | 126.3° | 126.5° |
| C8 | C19 | C23 | 118.6° | 120.1° |
| C8 | C19 | C24 | 121.9° | 120.1° |
| N14 | C9 | C15 | 125.9° | 119.9° |
| C9 | N14 | H11 | 120.2° | 120.0° |
| C9 | C15 | C17 | 119.7° | 119.3° |
| C9 | C15 | H2 | 120.1° | 120.4° |
| N11 | N10 | C22 | 126.0° | 125.9° |
| N10 | N11 | C13 | 107.6° | 109.2° |
| N10 | C22 | H4 | 109.5° | 109.5° |
| N10 | C22 | H5 | 109.5° | 109.5° |
| N10 | C22 | H6 | 109.5° | 109.5° |
| N11 | C13 | H1 | 125.1° | 125.7° |
| C17 | C15 | H2 | 120.2° | 120.3° |
| C15 | C17 | H3 | 120.3° | 120.5° |
| O20 | C16 | N21 | 123.4° | 120.0° |
| C16 | N21 | C25 | 122.8° | 120.0° |
| C16 | N21 | H12 | 118.6° | 120.0° |
| C23 | C19 | C24 | 119.0° | 119.8° |
| C19 | C23 | C26 | 120.2° | 119.8° |
| C19 | C23 | H13 | 119.9° | 120.1° |
| C19 | C24 | C27 | 120.9° | 119.9° |
| C19 | C24 | H7 | 119.6° | 120.1° |
| C25 | N21 | H12 | 118.6° | 120.0° |
| N21 | C25 | H14 | 109.5° | 109.5° |
| N21 | C25 | H15 | 109.5° | 109.5° |
| N21 | C25 | H16 | 109.4° | 109.5° |
| C23 | C26 | C28 | 119.7° | 120.1° |
| C23 | C26 | H8 | 120.2° | 119.9° |
| C26 | C23 | H13 | 119.9° | 120.1° |
| C24 | C27 | C28 | 119.6° | 120.1° |
| C27 | C24 | H7 | 119.6° | 120.0° |
| C24 | C27 | H17 | 120.2° | 120.0° |
| C26 | C28 | C27 | 120.4° | 120.3° |
| C28 | C26 | H8 | 120.1° | 119.9° |
| C26 | C28 | H9 | 119.8° | 119.9° |
| C27 | C28 | H9 | 119.8° | 119.9° |
| C28 | C27 | H17 | 120.2° | 119.9° |
| H4 | C22 | H5 | 109.5° | 109.5° |
| H4 | C22 | H6 | 109.5° | 109.4° |
| H5 | C22 | H6 | 109.4° | 109.5° |
| H14 | C25 | H15 | 109.5° | 109.5° |
| H14 | C25 | H16 | 109.5° | 109.4° |
| H15 | C25 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C1 | N4 | N7 | 179.6° | 179.7° |
| N5 | C1 | N4 | C9 | 179.1° | 180.0° |
| N5 | C1 | N7 | C17 | 178.8° | 179.9° |
| N5 | C1 | N7 | C12 | 1.7° | 0.4° |
| C1 | N5 | C8 | C12 | 0.0° | 0.1° |
| C1 | N5 | C8 | C19 | 174.9° | 179.7° |
| N4 | C1 | N5 | C8 | 178.5° | 180.0° |
| N4 | C1 | N7 | C17 | 1.5° | 0.3° |
| N4 | C1 | N7 | C12 | 177.9° | 179.8° |
| C1 | N4 | C9 | N14 | 179.1° | 180.0° |
| C1 | N4 | C9 | C15 | 0.7° | 0.0° |
| N7 | C1 | N4 | C9 | 1.3° | 0.3° |
| N7 | C1 | N5 | C8 | 1.1° | 0.2° |
| C1 | N7 | C17 | C12 | 179.2° | 179.4° |
| C1 | N7 | C12 | C8 | 1.7° | 0.4° |
| C1 | N7 | C17 | C15 | 1.2° | 0.1° |
| C1 | N7 | C17 | H3 | 178.8° | 179.8° |
| C1 | N7 | C12 | H10 | 178.2° | 179.5° |
| C3 | C2 | C6 | N10 | 178.3° | 179.8° |
| C2 | C3 | C16 | C13 | 179.0° | 179.9° |
| C3 | C2 | C6 | O18 | 176.6° | 80.1° |
| C3 | C2 | C6 | N14 | 1.4° | 100.2° |
| C3 | C2 | N10 | N11 | 0.3° | 0.0° |
| C3 | C2 | N10 | C22 | 178.9° | 180.0° |
| C2 | C3 | C13 | N11 | 0.5° | 0.3° |
| C2 | C3 | C16 | O20 | 19.3° | 0.0° |
| C2 | C3 | C16 | N21 | 159.9° | 180.0° |
| C2 | C3 | C13 | H1 | 179.5° | 180.0° |
| C6 | C2 | C3 | C16 | 0.2° | 0.1° |
| C6 | C2 | C3 | C13 | 179.0° | 179.9° |
| C2 | C6 | O18 | N14 | 178.1° | 179.7° |
| C2 | C6 | N14 | C9 | 177.8° | 174.6° |
| C6 | C2 | N10 | N11 | 178.9° | 179.9° |
| C6 | C2 | N10 | C22 | 2.5° | 0.2° |
| C2 | C6 | N14 | H11 | 2.2° | 5.4° |
| N10 | C2 | C3 | C16 | 178.7° | 179.9° |
| N10 | C2 | C3 | C13 | 0.5° | 0.2° |
| N10 | C2 | C6 | O18 | 1.6° | 100.0° |
| N10 | C2 | C6 | N14 | 179.6° | 79.7° |
| C2 | N10 | N11 | C22 | 178.6° | 179.9° |
| C2 | N10 | N11 | C13 | 0.0° | 0.2° |
| C2 | N10 | C22 | H4 | 178.4° | 95.0° |
| C2 | N10 | C22 | H5 | 61.6° | 145.0° |
| C2 | N10 | C22 | H6 | 58.4° | 25.0° |
| C16 | C3 | C13 | N11 | 178.7° | 179.8° |
| C3 | C16 | O20 | N21 | 179.1° | 180.0° |
| C3 | C16 | N21 | C25 | 180.0° | 180.0° |
| C16 | C3 | C13 | H1 | 1.3° | 0.1° |
| C3 | C16 | N21 | H12 | 0.0° | 0.0° |
| C3 | C13 | N11 | N10 | 0.3° | 0.3° |
| C3 | C13 | N11 | H1 | 180.0° | 179.7° |
| C13 | C3 | C16 | O20 | 161.7° | 179.9° |
| C13 | C3 | C16 | N21 | 19.1° | 0.1° |
| N4 | C9 | N14 | C6 | 141.5° | 0.0° |
| N4 | C9 | N14 | C15 | 178.2° | 180.0° |
| N4 | C9 | C15 | C17 | 0.5° | 0.3° |
| N4 | C9 | C15 | H2 | 179.5° | 180.0° |
| N4 | C9 | N14 | H11 | 38.4° | 180.0° |
| N5 | C8 | C12 | N7 | 1.1° | 0.3° |
| N5 | C8 | C12 | C19 | 174.1° | 179.7° |
| N5 | C8 | C19 | C23 | 3.5° | 0.4° |
| N5 | C8 | C19 | C24 | 175.3° | 179.6° |
| N5 | C8 | C12 | H10 | 178.8° | 179.7° |
| O18 | C6 | N14 | C9 | 4.2° | 5.1° |
| O18 | C6 | N14 | H11 | 175.8° | 174.9° |
| C6 | N14 | C9 | H11 | 180.0° | 180.0° |
| C6 | N14 | C9 | C15 | 36.7° | 180.0° |
| C17 | N7 | C12 | C8 | 179.0° | 179.9° |
| N7 | C17 | C15 | C9 | 0.7° | 0.4° |
| N7 | C17 | C15 | H3 | 180.0° | 179.9° |
| N7 | C17 | C15 | H2 | 179.3° | 180.0° |
| C17 | N7 | C12 | H10 | 1.0° | 0.1° |
| N7 | C12 | C8 | H10 | 180.0° | 180.0° |
| N7 | C12 | C8 | C19 | 175.2° | 180.0° |
| C12 | N7 | C17 | C15 | 178.0° | 179.3° |
| C12 | N7 | C17 | H3 | 2.0° | 0.8° |
| C12 | C8 | C19 | C23 | 170.1° | 180.0° |
| C12 | C8 | C19 | C24 | 1.7° | 0.0° |
| C8 | C19 | C23 | C24 | 172.0° | 180.0° |
| C8 | C19 | C23 | C26 | 176.9° | 180.0° |
| C8 | C19 | C24 | C27 | 177.9° | 180.0° |
| C8 | C19 | C24 | H7 | 2.1° | 0.3° |
| C19 | C8 | C12 | H10 | 4.8° | 0.0° |
| C8 | C19 | C23 | H13 | 3.2° | 0.0° |
| N14 | C9 | C15 | C17 | 178.7° | 179.7° |
| N14 | C9 | C15 | H2 | 1.3° | 0.0° |
| C9 | C15 | C17 | H2 | 180.0° | 179.6° |
| C9 | C15 | C17 | H3 | 179.3° | 179.5° |
| C15 | C9 | N14 | H11 | 143.3° | 0.0° |
| N10 | N11 | C13 | H1 | 179.7° | 180.0° |
| N11 | N10 | C22 | H4 | 0.0° | 85.1° |
| N11 | N10 | C22 | H5 | 120.0° | 34.9° |
| N11 | N10 | C22 | H6 | 120.0° | 154.9° |
| C22 | N10 | N11 | C13 | 178.6° | 179.8° |
| N10 | C22 | H4 | H5 | 120.0° | 120.0° |
| N10 | C22 | H4 | H6 | 120.0° | 120.0° |
| N10 | C22 | H5 | H6 | 120.0° | 120.0° |
| O20 | C16 | N21 | C25 | 0.9° | 0.0° |
| O20 | C16 | N21 | H12 | 179.1° | 180.0° |
| C16 | N21 | C25 | H12 | 180.0° | 180.0° |
| C16 | N21 | C25 | H14 | 180.0° | 60.1° |
| C16 | N21 | C25 | H15 | 60.0° | 60.0° |
| C16 | N21 | C25 | H16 | 60.0° | 180.0° |
| C19 | C23 | C26 | H13 | 180.0° | 180.0° |
| C23 | C19 | C24 | C27 | 6.2° | 0.0° |
| C19 | C23 | C26 | C28 | 1.8° | 0.2° |
| C23 | C19 | C24 | H7 | 173.8° | 179.7° |
| C19 | C23 | C26 | H8 | 178.2° | 179.7° |
| C24 | C19 | C23 | C26 | 4.8° | 0.0° |
| C19 | C24 | C27 | H7 | 180.0° | 179.7° |
| C19 | C24 | C27 | C28 | 4.4° | 0.3° |
| C24 | C19 | C23 | H13 | 175.2° | 180.0° |
| C19 | C24 | C27 | H17 | 175.6° | 179.7° |
| N21 | C25 | H14 | H15 | 120.0° | 120.0° |
| N21 | C25 | H14 | H16 | 120.0° | 120.0° |
| N21 | C25 | H15 | H16 | 120.0° | 120.0° |
| C23 | C26 | C28 | H8 | 180.0° | 179.5° |
| C23 | C26 | C28 | C27 | 0.0° | 0.4° |
| C23 | C26 | C28 | H9 | 180.0° | 179.4° |
| C24 | C27 | C28 | C26 | 1.3° | 0.5° |
| C24 | C27 | C28 | H17 | 180.0° | 179.9° |
| C24 | C27 | C28 | H9 | 178.7° | 179.4° |
| C26 | C28 | C27 | H9 | 180.0° | 179.9° |
| C28 | C26 | C23 | H13 | 178.2° | 179.8° |
| C26 | C28 | C27 | H17 | 178.7° | 179.5° |
| C28 | C27 | C24 | H7 | 175.6° | 179.9° |
| C27 | C28 | C26 | H8 | 180.0° | 180.0° |
| H2 | C15 | C17 | H3 | 0.7° | 0.1° |
| H4 | C22 | H5 | H6 | 120.0° | 120.0° |
| H7 | C24 | C27 | H17 | 4.5° | 0.0° |
| H8 | C26 | C28 | H9 | 0.0° | 0.1° |
| H8 | C26 | C23 | H13 | 1.8° | 0.3° |
| H9 | C28 | C27 | H17 | 1.3° | 0.7° |
| H12 | N21 | C25 | H14 | 0.0° | 119.9° |
| H12 | N21 | C25 | H15 | 120.0° | 120.0° |
| H12 | N21 | C25 | H16 | 120.0° | 0.0° |
| H14 | C25 | H15 | H16 | 120.0° | 119.9° |
