KII
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | doub | 1.32Å | 1.37Å | Aromatic |
| N1 | N5 | sing | 1.40Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.48Å | Aromatic |
| C2 | C4 | doub | 1.36Å | 1.40Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.44Å | |
| C4 | N5 | sing | 1.36Å | 1.50Å | Aromatic |
| C4 | N8 | sing | 1.39Å | 1.42Å | |
| N5 | C9 | sing | 1.46Å | 1.46Å | |
| C6 | N7 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.46Å | Aromatic |
| N7 | C10 | sing | 1.32Å | 1.38Å | Aromatic |
| N8 | C21 | sing | 1.35Å | 1.36Å | |
| C10 | C12 | doub | 1.38Å | 1.44Å | Aromatic |
| C11 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.45Å | Aromatic |
| C14 | N18 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | C21 | sing | 1.48Å | 1.44Å | |
| C15 | C16 | doub | 1.37Å | 1.41Å | Aromatic |
| C15 | C20 | sing | 1.48Å | 1.40Å | |
| C16 | N17 | sing | 1.35Å | 1.47Å | Aromatic |
| N17 | N18 | sing | 1.28Å | 1.36Å | Aromatic |
| N17 | C19 | sing | 1.47Å | 1.47Å | |
| C20 | C23 | doub | 1.40Å | 1.38Å | Aromatic |
| C20 | C27 | sing | 1.40Å | 1.43Å | Aromatic |
| C21 | O22 | doub | 1.22Å | 1.18Å | |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | N25 | doub | 1.32Å | 1.34Å | Aromatic |
| N25 | C26 | sing | 1.32Å | 1.37Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| N8 | H2 | sing | 0.97Å | 1.00Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | N5 | 105.1° | 108.3° |
| N1 | C3 | C2 | 113.8° | 108.2° |
| N1 | C3 | C6 | 118.3° | 125.9° |
| N1 | N5 | C4 | 111.8° | 108.0° |
| N1 | N5 | C9 | 122.8° | 126.0° |
| C3 | C2 | C4 | 102.9° | 107.7° |
| C2 | C3 | C6 | 127.4° | 125.9° |
| C3 | C2 | H1 | 128.6° | 126.1° |
| C2 | C4 | N5 | 106.3° | 107.8° |
| C2 | C4 | N8 | 128.9° | 126.1° |
| C4 | C2 | H1 | 128.6° | 126.1° |
| C3 | C6 | N7 | 116.8° | 119.8° |
| C3 | C6 | C11 | 119.1° | 119.7° |
| N5 | C4 | N8 | 124.8° | 126.1° |
| C4 | N5 | C9 | 125.4° | 126.0° |
| C4 | N8 | C21 | 123.6° | 120.0° |
| C4 | N8 | H2 | 118.2° | 120.0° |
| N5 | C9 | H3 | 109.5° | 109.5° |
| N5 | C9 | H4 | 109.5° | 109.5° |
| N5 | C9 | H5 | 109.5° | 109.5° |
| N7 | C6 | C11 | 123.7° | 120.6° |
| C6 | N7 | C10 | 120.5° | 121.6° |
| C6 | C11 | C13 | 114.3° | 119.0° |
| C6 | C11 | H7 | 122.8° | 120.5° |
| N7 | C10 | C12 | 120.1° | 120.9° |
| N7 | C10 | H6 | 120.0° | 119.5° |
| N8 | C21 | C14 | 118.7° | 120.0° |
| N8 | C21 | O22 | 120.2° | 120.0° |
| C21 | N8 | H2 | 118.2° | 120.0° |
| C10 | C12 | C13 | 117.9° | 119.4° |
| C12 | C10 | H6 | 120.0° | 119.6° |
| C10 | C12 | H8 | 121.1° | 120.3° |
| C11 | C13 | C12 | 123.4° | 118.5° |
| C13 | C11 | H7 | 122.8° | 120.5° |
| C11 | C13 | H9 | 118.3° | 120.7° |
| C13 | C12 | H8 | 121.1° | 120.3° |
| C12 | C13 | H9 | 118.3° | 120.7° |
| C15 | C14 | N18 | 111.5° | 106.0° |
| C15 | C14 | C21 | 128.3° | 127.0° |
| C14 | C15 | C16 | 107.1° | 104.5° |
| C14 | C15 | C20 | 130.3° | 127.8° |
| N18 | C14 | C21 | 120.2° | 127.0° |
| C14 | N18 | N17 | 106.2° | 110.6° |
| C14 | C21 | O22 | 121.1° | 120.0° |
| C16 | C15 | C20 | 122.4° | 127.7° |
| C15 | C16 | N17 | 102.5° | 107.3° |
| C15 | C16 | H10 | 128.7° | 126.4° |
| C15 | C20 | C23 | 118.4° | 120.9° |
| C15 | C20 | C27 | 120.5° | 121.0° |
| C16 | N17 | N18 | 112.5° | 111.6° |
| C16 | N17 | C19 | 127.8° | 124.2° |
| N17 | C16 | H10 | 128.7° | 126.4° |
| N18 | N17 | C19 | 119.5° | 124.2° |
| N17 | C19 | H11 | 109.5° | 109.4° |
| N17 | C19 | H12 | 109.5° | 109.5° |
| N17 | C19 | H13 | 109.4° | 109.5° |
| C23 | C20 | C27 | 120.2° | 118.1° |
| C20 | C23 | C24 | 116.3° | 119.0° |
| C20 | C23 | H14 | 121.9° | 120.5° |
| C20 | C27 | C26 | 118.4° | 119.1° |
| C20 | C27 | H17 | 120.8° | 120.5° |
| C23 | C24 | N25 | 126.4° | 120.9° |
| C24 | C23 | H14 | 121.8° | 120.5° |
| C23 | C24 | H15 | 116.8° | 119.5° |
| C24 | N25 | C26 | 117.2° | 122.0° |
| N25 | C24 | H15 | 116.8° | 119.6° |
| N25 | C26 | C27 | 121.4° | 120.9° |
| N25 | C26 | H16 | 119.3° | 119.5° |
| C27 | C26 | H16 | 119.3° | 119.6° |
| C26 | C27 | H17 | 120.8° | 120.5° |
| H3 | C9 | H4 | 109.5° | 109.4° |
| H3 | C9 | H5 | 109.4° | 109.4° |
| H4 | C9 | H5 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H11 | C19 | H13 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C3 | C2 | C6 | 171.6° | 180.0° |
| N1 | C3 | C2 | C4 | 2.5° | 0.0° |
| C3 | N1 | N5 | C4 | 2.4° | 0.0° |
| C3 | N1 | N5 | C9 | 179.0° | 180.0° |
| N1 | C3 | C6 | N7 | 170.8° | 180.0° |
| N1 | C3 | C6 | C11 | 2.8° | 0.3° |
| N1 | C3 | C2 | H1 | 177.4° | 180.0° |
| N5 | N1 | C3 | C2 | 3.1° | 0.0° |
| N1 | N5 | C4 | C2 | 0.9° | 0.0° |
| N5 | N1 | C3 | C6 | 175.5° | 180.0° |
| N1 | N5 | C4 | C9 | 178.6° | 179.9° |
| N1 | N5 | C4 | N8 | 176.7° | 180.0° |
| N1 | N5 | C9 | H3 | 0.0° | 90.1° |
| N1 | N5 | C9 | H4 | 120.0° | 150.0° |
| N1 | N5 | C9 | H5 | 120.0° | 29.9° |
| C3 | C2 | C4 | H1 | 180.0° | 180.0° |
| C3 | C2 | C4 | N5 | 0.9° | 0.0° |
| C3 | C2 | C4 | N8 | 178.3° | 180.0° |
| C2 | C3 | C6 | N7 | 0.5° | 0.0° |
| C2 | C3 | C6 | C11 | 174.1° | 179.7° |
| C4 | C2 | C3 | C6 | 174.1° | 180.0° |
| C2 | C4 | N5 | N8 | 177.5° | 180.0° |
| C2 | C4 | N5 | C9 | 179.4° | 179.9° |
| C2 | C4 | N8 | C21 | 10.3° | 0.0° |
| C2 | C4 | N8 | H2 | 169.7° | 180.0° |
| C3 | C6 | N7 | C11 | 173.3° | 179.7° |
| C3 | C6 | N7 | C10 | 176.3° | 180.0° |
| C3 | C6 | C11 | C13 | 178.2° | 180.0° |
| C6 | C3 | C2 | H1 | 5.8° | 0.0° |
| C3 | C6 | C11 | H7 | 1.8° | 0.0° |
| N5 | C4 | N8 | C21 | 172.7° | 180.0° |
| N5 | C4 | C2 | H1 | 179.0° | 180.0° |
| N5 | C4 | N8 | H2 | 7.3° | 0.0° |
| C4 | N5 | C9 | H3 | 178.5° | 90.0° |
| C4 | N5 | C9 | H4 | 58.5° | 29.9° |
| C4 | N5 | C9 | H5 | 61.5° | 150.0° |
| N8 | C4 | N5 | C9 | 1.9° | 0.1° |
| C4 | N8 | C21 | H2 | 180.0° | 180.0° |
| C4 | N8 | C21 | C14 | 168.5° | 180.0° |
| C4 | N8 | C21 | O22 | 12.1° | 0.0° |
| N8 | C4 | C2 | H1 | 1.6° | 0.0° |
| N5 | C9 | H3 | H4 | 120.0° | 120.0° |
| N5 | C9 | H3 | H5 | 120.0° | 120.0° |
| N5 | C9 | H4 | H5 | 120.0° | 120.1° |
| C6 | N7 | C10 | C12 | 0.5° | 0.1° |
| N7 | C6 | C11 | C13 | 5.0° | 0.3° |
| C6 | N7 | C10 | H6 | 179.5° | 180.0° |
| N7 | C6 | C11 | H7 | 175.0° | 179.7° |
| C11 | C6 | N7 | C10 | 3.0° | 0.2° |
| C6 | C11 | C13 | H7 | 180.0° | 180.0° |
| C6 | C11 | C13 | C12 | 3.8° | 0.1° |
| C6 | C11 | C13 | H9 | 176.2° | 180.0° |
| N7 | C10 | C12 | H6 | 180.0° | 179.9° |
| N7 | C10 | C12 | C13 | 1.6° | 0.3° |
| N7 | C10 | C12 | H8 | 178.4° | 179.9° |
| N8 | C21 | C14 | C15 | 162.6° | 180.0° |
| N8 | C21 | C14 | N18 | 15.7° | 0.2° |
| N8 | C21 | C14 | O22 | 179.4° | 179.9° |
| C10 | C12 | C13 | C11 | 0.7° | 0.2° |
| C10 | C12 | C13 | H8 | 180.0° | 179.8° |
| C10 | C12 | C13 | H9 | 179.3° | 179.7° |
| C11 | C13 | C12 | H9 | 180.0° | 179.9° |
| C11 | C13 | C12 | H8 | 179.3° | 180.0° |
| C13 | C12 | C10 | H6 | 178.4° | 179.8° |
| C12 | C13 | C11 | H7 | 176.2° | 180.0° |
| C15 | C14 | N18 | C21 | 178.5° | 179.8° |
| C14 | C15 | C16 | C20 | 175.5° | 180.0° |
| C14 | C15 | C16 | N17 | 0.2° | 0.0° |
| C15 | C14 | N18 | N17 | 3.0° | 0.1° |
| C14 | C15 | C20 | C23 | 149.2° | 129.9° |
| C14 | C15 | C20 | C27 | 41.4° | 50.3° |
| C15 | C14 | C21 | O22 | 16.8° | 0.1° |
| C14 | C15 | C16 | H10 | 179.8° | 180.0° |
| N18 | C14 | C15 | C16 | 2.1° | 0.0° |
| N18 | C14 | C15 | C20 | 177.1° | 179.9° |
| C14 | N18 | N17 | C16 | 2.9° | 0.1° |
| C14 | N18 | N17 | C19 | 172.1° | 180.0° |
| N18 | C14 | C21 | O22 | 164.9° | 179.7° |
| C21 | C14 | C15 | C16 | 179.5° | 179.8° |
| C21 | C14 | C15 | C20 | 4.5° | 0.2° |
| C21 | C14 | N18 | N17 | 178.4° | 179.8° |
| C14 | C21 | N8 | H2 | 11.5° | 0.1° |
| C15 | C16 | N17 | H10 | 180.0° | 180.0° |
| C15 | C16 | N17 | N18 | 1.6° | 0.0° |
| C15 | C16 | N17 | C19 | 172.9° | 180.0° |
| C16 | C15 | C20 | C23 | 36.4° | 50.1° |
| C16 | C15 | C20 | C27 | 132.9° | 129.7° |
| C20 | C15 | C16 | N17 | 175.7° | 180.0° |
| C15 | C20 | C23 | C27 | 169.4° | 179.8° |
| C15 | C20 | C23 | C24 | 173.5° | 180.0° |
| C15 | C20 | C27 | C26 | 173.7° | 179.7° |
| C20 | C15 | C16 | H10 | 4.3° | 0.0° |
| C15 | C20 | C23 | H14 | 6.5° | 0.1° |
| C15 | C20 | C27 | H17 | 6.3° | 0.0° |
| C16 | N17 | N18 | C19 | 175.0° | 179.9° |
| C16 | N17 | C19 | H11 | 174.2° | 90.0° |
| C16 | N17 | C19 | H12 | 54.2° | 150.0° |
| C16 | N17 | C19 | H13 | 65.8° | 30.0° |
| N18 | N17 | C16 | H10 | 178.4° | 180.0° |
| N18 | N17 | C19 | H11 | 0.0° | 90.0° |
| N18 | N17 | C19 | H12 | 120.0° | 29.9° |
| N18 | N17 | C19 | H13 | 120.0° | 149.9° |
| C19 | N17 | C16 | H10 | 7.1° | 0.1° |
| N17 | C19 | H11 | H12 | 120.0° | 120.0° |
| N17 | C19 | H11 | H13 | 120.0° | 120.0° |
| N17 | C19 | H12 | H13 | 120.0° | 120.0° |
| C20 | C23 | C24 | H14 | 180.0° | 180.0° |
| C20 | C23 | C24 | N25 | 1.1° | 0.0° |
| C23 | C20 | C27 | C26 | 4.6° | 0.5° |
| C20 | C23 | C24 | H15 | 178.9° | 180.0° |
| C23 | C20 | C27 | H17 | 175.5° | 179.8° |
| C27 | C20 | C23 | C24 | 4.1° | 0.2° |
| C20 | C27 | C26 | N25 | 1.9° | 0.6° |
| C20 | C27 | C26 | H17 | 180.0° | 179.7° |
| C27 | C20 | C23 | H14 | 175.9° | 179.7° |
| C20 | C27 | C26 | H16 | 178.1° | 179.7° |
| O22 | C21 | N8 | H2 | 167.9° | 180.0° |
| C23 | C24 | N25 | H15 | 180.0° | 180.0° |
| C23 | C24 | N25 | C26 | 1.5° | 0.1° |
| C24 | N25 | C26 | C27 | 1.0° | 0.4° |
| N25 | C24 | C23 | H14 | 178.9° | 180.0° |
| C24 | N25 | C26 | H16 | 179.0° | 180.0° |
| N25 | C26 | C27 | H16 | 180.0° | 179.7° |
| C26 | N25 | C24 | H15 | 178.5° | 180.0° |
| N25 | C26 | C27 | H17 | 178.1° | 179.7° |
| H3 | C9 | H4 | H5 | 120.0° | 119.9° |
| H6 | C10 | C12 | H8 | 1.6° | 0.0° |
| H7 | C11 | C13 | H9 | 3.8° | 0.0° |
| H8 | C12 | C13 | H9 | 0.8° | 0.1° |
| H11 | C19 | H12 | H13 | 120.0° | 120.1° |
| H14 | C23 | C24 | H15 | 1.1° | 0.0° |
| H16 | C26 | C27 | H17 | 1.9° | 0.0° |
