K97
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.24Å | |
| O19 | C2 | sing | 1.35Å | 1.32Å | |
| C2 | C3 | sing | 1.47Å | 1.51Å | |
| C3 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | N18 | sing | 1.38Å | 1.36Å | Aromatic |
| C6 | C9 | sing | 1.46Å | 1.42Å | Aromatic |
| N18 | C17 | sing | 1.37Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | C17 | doub | 1.34Å | 1.40Å | Aromatic |
| C10 | N11 | sing | 1.47Å | 1.49Å | |
| C16 | N11 | sing | 1.47Å | 1.50Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| N11 | C12 | sing | 1.47Å | 1.49Å | |
| C15 | O14 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| O14 | C13 | sing | 1.43Å | 1.42Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| N18 | H13 | sing | 0.97Å | 1.00Å | |
| O19 | H14 | sing | 0.97Å | 0.95Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | O19 | 116.8° | 120.0° |
| O1 | C2 | C3 | 125.3° | 120.0° |
| O19 | C2 | C3 | 117.6° | 120.0° |
| C2 | O19 | H14 | 109.5° | 117.0° |
| C2 | C3 | C8 | 117.5° | 119.8° |
| C2 | C3 | C4 | 122.8° | 119.8° |
| C8 | C3 | C4 | 119.6° | 120.3° |
| C3 | C8 | C7 | 121.9° | 120.3° |
| C3 | C8 | H3 | 119.0° | 119.8° |
| C3 | C4 | C5 | 118.2° | 119.7° |
| C3 | C4 | H1 | 120.9° | 120.2° |
| C8 | C7 | C6 | 118.9° | 120.0° |
| C8 | C7 | H2 | 120.6° | 119.9° |
| C7 | C8 | H3 | 119.0° | 119.8° |
| C4 | C5 | C6 | 123.0° | 119.5° |
| C4 | C5 | N18 | 130.5° | 133.3° |
| C5 | C4 | H1 | 120.9° | 120.2° |
| C7 | C6 | C5 | 118.4° | 120.1° |
| C7 | C6 | C9 | 132.3° | 133.8° |
| C6 | C7 | H2 | 120.6° | 120.1° |
| C6 | C5 | N18 | 106.5° | 107.1° |
| C5 | C6 | C9 | 109.2° | 106.0° |
| C5 | N18 | C17 | 109.8° | 109.8° |
| C5 | N18 | H13 | 125.1° | 125.1° |
| C6 | C9 | C10 | 129.4° | 126.5° |
| C6 | C9 | C17 | 104.0° | 107.0° |
| N18 | C17 | C9 | 110.4° | 110.0° |
| N18 | C17 | H12 | 124.8° | 125.0° |
| C17 | N18 | H13 | 125.1° | 125.1° |
| C10 | C9 | C17 | 126.5° | 126.5° |
| C9 | C10 | N11 | 120.2° | 109.4° |
| C9 | C10 | H4 | 106.7° | 109.5° |
| C9 | C10 | H5 | 106.7° | 109.5° |
| C9 | C17 | H12 | 124.8° | 125.0° |
| C10 | N11 | C16 | 115.0° | 111.0° |
| C10 | N11 | C12 | 112.6° | 111.0° |
| N11 | C10 | H4 | 106.8° | 109.4° |
| N11 | C10 | H5 | 106.7° | 109.5° |
| N11 | C16 | C15 | 112.7° | 109.3° |
| C16 | N11 | C12 | 118.0° | 110.7° |
| N11 | C16 | H10 | 108.7° | 109.5° |
| N11 | C16 | H11 | 108.7° | 109.5° |
| C16 | C15 | O14 | 111.8° | 109.2° |
| C16 | C15 | H8 | 108.9° | 109.5° |
| C16 | C15 | H9 | 108.8° | 109.6° |
| C15 | C16 | H10 | 108.6° | 109.5° |
| C15 | C16 | H11 | 108.6° | 109.4° |
| N11 | C12 | C13 | 115.8° | 109.2° |
| N11 | C12 | H6 | 107.9° | 109.5° |
| N11 | C12 | H15 | 107.9° | 109.5° |
| C15 | O14 | C13 | 115.0° | 113.7° |
| O14 | C15 | H8 | 108.9° | 109.5° |
| O14 | C15 | H9 | 108.9° | 109.5° |
| C12 | C13 | O14 | 115.4° | 109.3° |
| C13 | C12 | H6 | 107.9° | 109.5° |
| C12 | C13 | H7 | 108.0° | 109.5° |
| C13 | C12 | H15 | 107.9° | 109.5° |
| C12 | C13 | H16 | 108.0° | 109.5° |
| O14 | C13 | H7 | 108.0° | 109.5° |
| O14 | C13 | H16 | 107.9° | 109.5° |
| H4 | C10 | H5 | 109.4° | 109.5° |
| H6 | C12 | H15 | 109.5° | 109.6° |
| H7 | C13 | H16 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | O19 | C3 | 174.4° | 179.7° |
| O1 | C2 | C3 | C8 | 0.8° | 179.9° |
| O1 | C2 | C3 | C4 | 176.5° | 0.3° |
| O1 | C2 | O19 | H14 | 0.0° | 0.0° |
| O19 | C2 | C3 | C8 | 174.7° | 0.3° |
| O19 | C2 | C3 | C4 | 2.6° | 179.5° |
| C2 | C3 | C8 | C4 | 177.4° | 179.8° |
| C2 | C3 | C8 | C7 | 178.8° | 179.7° |
| C2 | C3 | C4 | C5 | 177.9° | 180.0° |
| C2 | C3 | C4 | H1 | 2.1° | 0.0° |
| C2 | C3 | C8 | H3 | 1.2° | 0.1° |
| C3 | C2 | O19 | H14 | 174.4° | 179.7° |
| C3 | C8 | C7 | H3 | 180.0° | 179.8° |
| C8 | C3 | C4 | C5 | 0.6° | 0.2° |
| C3 | C8 | C7 | C6 | 1.7° | 0.5° |
| C8 | C3 | C4 | H1 | 179.4° | 179.8° |
| C3 | C8 | C7 | H2 | 178.3° | 179.8° |
| C4 | C3 | C8 | C7 | 1.3° | 0.5° |
| C3 | C4 | C5 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | N18 | 178.8° | 180.0° |
| C4 | C3 | C8 | H3 | 178.6° | 179.7° |
| C8 | C7 | C6 | H2 | 180.0° | 179.7° |
| C8 | C7 | C6 | C5 | 1.3° | 0.3° |
| C8 | C7 | C6 | C9 | 179.9° | 179.8° |
| C4 | C5 | C6 | C7 | 0.6° | 0.1° |
| C4 | C5 | C6 | N18 | 179.3° | 180.0° |
| C4 | C5 | C6 | C9 | 179.5° | 180.0° |
| C4 | C5 | N18 | C17 | 179.1° | 180.0° |
| C4 | C5 | N18 | H13 | 0.9° | 0.0° |
| C7 | C6 | C5 | C9 | 178.9° | 179.9° |
| C7 | C6 | C5 | N18 | 178.7° | 179.9° |
| C7 | C6 | C9 | C10 | 2.6° | 0.1° |
| C7 | C6 | C9 | C17 | 178.3° | 179.9° |
| C6 | C7 | C8 | H3 | 178.3° | 179.6° |
| C6 | C5 | N18 | C17 | 0.1° | 0.0° |
| C5 | C6 | C9 | C10 | 178.7° | 180.0° |
| C5 | C6 | C9 | C17 | 0.4° | 0.1° |
| C6 | C5 | C4 | H1 | 179.7° | 180.0° |
| C5 | C6 | C7 | H2 | 178.7° | 180.0° |
| C6 | C5 | N18 | H13 | 179.9° | 180.0° |
| N18 | C5 | C6 | C9 | 0.2° | 0.0° |
| C5 | N18 | C17 | H13 | 180.0° | 180.0° |
| C5 | N18 | C17 | C9 | 0.4° | 0.1° |
| N18 | C5 | C4 | H1 | 1.2° | 0.0° |
| C5 | N18 | C17 | H12 | 179.6° | 180.0° |
| C6 | C9 | C17 | N18 | 0.5° | 0.1° |
| C6 | C9 | C10 | C17 | 179.0° | 179.9° |
| C6 | C9 | C10 | N11 | 157.9° | 80.1° |
| C9 | C6 | C7 | H2 | 0.2° | 0.1° |
| C6 | C9 | C10 | H4 | 36.4° | 160.0° |
| C6 | C9 | C10 | H5 | 80.6° | 39.9° |
| C6 | C9 | C17 | H12 | 179.5° | 180.0° |
| N18 | C17 | C9 | C10 | 178.7° | 180.0° |
| N18 | C17 | C9 | H12 | 180.0° | 180.0° |
| C9 | C10 | N11 | H4 | 121.5° | 120.0° |
| C9 | C10 | N11 | H5 | 121.5° | 120.0° |
| C9 | C10 | N11 | C16 | 73.7° | 66.4° |
| C9 | C10 | N11 | C12 | 147.2° | 170.0° |
| C9 | C10 | H4 | H5 | 115.2° | 120.1° |
| C10 | C9 | C17 | H12 | 1.3° | 0.0° |
| C17 | C9 | C10 | N11 | 23.1° | 100.0° |
| C17 | C9 | C10 | H4 | 144.6° | 19.9° |
| C17 | C9 | C10 | H5 | 98.4° | 140.0° |
| C9 | C17 | N18 | H13 | 179.6° | 180.0° |
| C10 | N11 | C16 | C12 | 136.8° | 123.8° |
| C10 | N11 | C16 | C15 | 145.0° | 177.6° |
| C10 | N11 | C12 | C13 | 172.1° | 177.6° |
| N11 | C10 | H4 | H5 | 115.2° | 120.0° |
| C10 | N11 | C12 | H6 | 67.0° | 57.7° |
| C10 | N11 | C16 | H10 | 24.5° | 62.5° |
| C10 | N11 | C16 | H11 | 94.6° | 57.7° |
| C10 | N11 | C12 | H15 | 51.2° | 62.5° |
| N11 | C16 | C15 | H10 | 120.5° | 120.0° |
| N11 | C16 | C15 | H11 | 120.5° | 119.9° |
| N11 | C16 | C15 | O14 | 38.5° | 56.9° |
| C16 | N11 | C12 | C13 | 34.3° | 58.6° |
| C16 | N11 | C10 | H4 | 164.7° | 173.6° |
| C16 | N11 | C10 | H5 | 47.8° | 53.6° |
| C16 | N11 | C12 | H6 | 155.3° | 178.5° |
| N11 | C16 | C15 | H8 | 81.9° | 63.1° |
| N11 | C16 | C15 | H9 | 158.9° | 176.8° |
| N11 | C16 | H10 | H11 | 118.6° | 120.2° |
| C16 | N11 | C12 | H15 | 86.6° | 61.3° |
| C15 | C16 | N11 | C12 | 8.2° | 58.6° |
| C16 | C15 | O14 | H8 | 120.4° | 119.9° |
| C16 | C15 | O14 | H9 | 120.3° | 120.0° |
| C16 | C15 | O14 | C13 | 62.5° | 58.7° |
| C16 | C15 | H8 | H9 | 118.9° | 120.2° |
| C15 | C16 | H10 | H11 | 118.5° | 120.0° |
| N11 | C12 | C13 | H6 | 120.9° | 119.9° |
| N11 | C12 | C13 | H15 | 120.9° | 119.9° |
| N11 | C12 | C13 | O14 | 13.1° | 56.9° |
| C12 | N11 | C10 | H4 | 25.7° | 50.0° |
| C12 | N11 | C10 | H5 | 91.3° | 70.0° |
| N11 | C12 | H6 | H15 | 117.2° | 120.1° |
| N11 | C12 | C13 | H7 | 107.8° | 63.1° |
| C12 | N11 | C16 | H10 | 112.3° | 61.3° |
| C12 | N11 | C16 | H11 | 128.7° | 178.5° |
| N11 | C12 | C13 | H16 | 133.9° | 176.8° |
| C15 | O14 | C13 | C12 | 35.2° | 58.7° |
| C15 | O14 | C13 | H7 | 156.0° | 61.3° |
| O14 | C15 | H8 | H9 | 118.9° | 120.1° |
| O14 | C15 | C16 | H10 | 159.0° | 63.1° |
| O14 | C15 | C16 | H11 | 82.0° | 176.8° |
| C15 | O14 | C13 | H16 | 85.7° | 178.6° |
| C12 | C13 | O14 | H7 | 120.9° | 120.0° |
| C12 | C13 | O14 | H16 | 120.9° | 119.9° |
| C13 | C12 | H6 | H15 | 117.1° | 120.1° |
| C12 | C13 | H7 | H16 | 117.3° | 120.1° |
| O14 | C13 | C12 | H6 | 134.0° | 176.8° |
| O14 | C13 | H7 | H16 | 117.3° | 120.1° |
| C13 | O14 | C15 | H8 | 57.9° | 61.3° |
| C13 | O14 | C15 | H9 | 177.2° | 178.6° |
| O14 | C13 | C12 | H15 | 107.8° | 63.1° |
| H2 | C7 | C8 | H3 | 1.7° | 0.0° |
| H6 | C12 | C13 | H7 | 13.1° | 56.8° |
| H6 | C12 | C13 | H16 | 105.2° | 63.3° |
| H7 | C13 | C12 | H15 | 131.3° | 176.9° |
| H8 | C15 | C16 | H10 | 38.6° | 177.0° |
| H8 | C15 | C16 | H11 | 157.7° | 56.9° |
| H9 | C15 | C16 | H10 | 80.7° | 56.8° |
| H9 | C15 | C16 | H11 | 38.4° | 63.3° |
| H12 | C17 | N18 | H13 | 0.4° | 0.0° |
| H15 | C12 | C13 | H16 | 13.0° | 56.8° |
