KDC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.45Å | Aromatic |
| C1 | N4 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C5 | sing | 1.40Å | 1.44Å | Aromatic |
| C2 | S6 | sing | 1.76Å | 1.70Å | Aromatic |
| C3 | N7 | sing | 1.36Å | 1.41Å | Aromatic |
| C3 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| N4 | C9 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C10 | doub | 1.41Å | 1.44Å | Aromatic |
| C5 | N11 | sing | 1.35Å | 1.41Å | Aromatic |
| S6 | C12 | sing | 1.71Å | 1.73Å | Aromatic |
| N7 | C9 | doub | 1.31Å | 1.43Å | Aromatic |
| C8 | C10 | sing | 1.36Å | 1.39Å | Aromatic |
| C9 | S13 | sing | 1.76Å | 1.72Å | |
| N11 | C12 | doub | 1.28Å | 1.33Å | Aromatic |
| S13 | C14 | sing | 1.81Å | 1.81Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | N17 | sing | 1.32Å | 1.39Å | Aromatic |
| C16 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| N17 | C19 | doub | 1.32Å | 1.37Å | Aromatic |
| C18 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | O21 | sing | 1.36Å | 1.37Å | |
| C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C22 | sing | 1.51Å | 1.48Å | |
| O21 | C23 | sing | 1.43Å | 1.46Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| N4 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 119.9° | 120.0° |
| C2 | C1 | N4 | 130.4° | 133.7° |
| C1 | C2 | C5 | 117.7° | 120.2° |
| C1 | C2 | S6 | 131.8° | 131.8° |
| C3 | C1 | N4 | 109.7° | 106.3° |
| C1 | C3 | N7 | 105.4° | 107.2° |
| C1 | C3 | C8 | 122.1° | 119.5° |
| C1 | N4 | C9 | 106.8° | 107.2° |
| C1 | N4 | H1 | 126.6° | 126.4° |
| C5 | C2 | S6 | 110.5° | 108.0° |
| C2 | C5 | C10 | 121.6° | 118.8° |
| C2 | C5 | N11 | 112.3° | 111.8° |
| C2 | S6 | C12 | 90.8° | 90.8° |
| N7 | C3 | C8 | 132.5° | 133.4° |
| C3 | N7 | C9 | 107.8° | 109.6° |
| C3 | C8 | C10 | 118.1° | 120.5° |
| C3 | C8 | H3 | 121.0° | 119.7° |
| N4 | C9 | N7 | 110.4° | 109.7° |
| N4 | C9 | S13 | 126.6° | 125.1° |
| C9 | N4 | H1 | 126.6° | 126.4° |
| C10 | C5 | N11 | 126.1° | 129.4° |
| C5 | C10 | C8 | 120.7° | 121.0° |
| C5 | C10 | H4 | 119.6° | 119.5° |
| C5 | N11 | C12 | 111.5° | 117.9° |
| S6 | C12 | N11 | 114.8° | 111.5° |
| S6 | C12 | H5 | 122.6° | 124.2° |
| N7 | C9 | S13 | 123.0° | 125.2° |
| C10 | C8 | H3 | 121.0° | 119.8° |
| C8 | C10 | H4 | 119.6° | 119.4° |
| C9 | S13 | C14 | 107.8° | 100.0° |
| N11 | C12 | H5 | 122.6° | 124.3° |
| S13 | C14 | C15 | 107.1° | 109.4° |
| S13 | C14 | H6 | 110.0° | 109.5° |
| S13 | C14 | H7 | 110.0° | 109.5° |
| C14 | C15 | C16 | 116.7° | 119.6° |
| C14 | C15 | N17 | 121.9° | 119.6° |
| C15 | C14 | H6 | 110.1° | 109.4° |
| C15 | C14 | H7 | 110.0° | 109.4° |
| C16 | C15 | N17 | 121.3° | 120.9° |
| C15 | C16 | C18 | 117.8° | 119.1° |
| C15 | C16 | H8 | 121.1° | 120.5° |
| C15 | N17 | C19 | 119.3° | 121.8° |
| C16 | C18 | C20 | 122.4° | 118.3° |
| C16 | C18 | O21 | 121.9° | 120.8° |
| C18 | C16 | H8 | 121.1° | 120.4° |
| N17 | C19 | C20 | 123.6° | 120.8° |
| N17 | C19 | H9 | 118.2° | 119.6° |
| C20 | C18 | O21 | 115.7° | 120.8° |
| C18 | C20 | C19 | 115.6° | 119.1° |
| C18 | C20 | C22 | 121.8° | 120.4° |
| C18 | O21 | C23 | 117.4° | 117.0° |
| C19 | C20 | C22 | 122.5° | 120.5° |
| C20 | C19 | H9 | 118.2° | 119.6° |
| C20 | C22 | H10 | 109.5° | 109.5° |
| C20 | C22 | H11 | 109.5° | 109.5° |
| C20 | C22 | H12 | 109.5° | 109.5° |
| O21 | C23 | C24 | 104.0° | 109.5° |
| O21 | C23 | H13 | 110.8° | 109.4° |
| O21 | C23 | H14 | 110.8° | 109.5° |
| C24 | C23 | H13 | 110.8° | 109.5° |
| C24 | C23 | H14 | 110.8° | 109.5° |
| C23 | C24 | H15 | 109.5° | 109.5° |
| C23 | C24 | H16 | 109.5° | 109.5° |
| C23 | C24 | H17 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.5° | 109.4° |
| H10 | C22 | H12 | 109.5° | 109.5° |
| H11 | C22 | H12 | 109.5° | 109.5° |
| H13 | C23 | H14 | 109.4° | 109.5° |
| H15 | C24 | H16 | 109.5° | 109.5° |
| H15 | C24 | H17 | 109.5° | 109.4° |
| H16 | C24 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N4 | 179.1° | 179.8° |
| C1 | C2 | C5 | S6 | 178.3° | 180.0° |
| C2 | C1 | C3 | N7 | 179.1° | 180.0° |
| C2 | C1 | C3 | C8 | 1.1° | 0.0° |
| C2 | C1 | N4 | C9 | 178.7° | 180.0° |
| C1 | C2 | C5 | C10 | 0.8° | 0.0° |
| C1 | C2 | C5 | N11 | 178.2° | 180.0° |
| C1 | C2 | S6 | C12 | 178.9° | 180.0° |
| C2 | C1 | N4 | H1 | 1.3° | 0.0° |
| C3 | C1 | C2 | C5 | 1.4° | 0.0° |
| C3 | C1 | C2 | S6 | 179.2° | 180.0° |
| C1 | C3 | N7 | C8 | 179.8° | 180.0° |
| C3 | C1 | N4 | C9 | 0.3° | 0.3° |
| C1 | C3 | N7 | C9 | 0.2° | 0.1° |
| C1 | C3 | C8 | C10 | 0.2° | 0.0° |
| C3 | C1 | N4 | H1 | 179.7° | 179.7° |
| C1 | C3 | C8 | H3 | 179.9° | 180.0° |
| N4 | C1 | C2 | C5 | 179.7° | 179.7° |
| N4 | C1 | C2 | S6 | 1.9° | 0.3° |
| N4 | C1 | C3 | N7 | 0.0° | 0.2° |
| N4 | C1 | C3 | C8 | 179.8° | 179.8° |
| C1 | N4 | C9 | H1 | 180.0° | 180.0° |
| C1 | N4 | C9 | N7 | 0.4° | 0.2° |
| C1 | N4 | C9 | S13 | 179.7° | 180.0° |
| C2 | C5 | C10 | N11 | 178.8° | 180.0° |
| C5 | C2 | S6 | C12 | 1.0° | 0.0° |
| C2 | C5 | C10 | C8 | 0.1° | 0.0° |
| C2 | C5 | N11 | C12 | 1.6° | 0.0° |
| C2 | C5 | C10 | H4 | 179.9° | 180.0° |
| S6 | C2 | C5 | C10 | 179.1° | 180.0° |
| S6 | C2 | C5 | N11 | 0.1° | 0.0° |
| C2 | S6 | C12 | N11 | 2.0° | 0.0° |
| C2 | S6 | C12 | H5 | 178.0° | 180.0° |
| C3 | N7 | C9 | N4 | 0.4° | 0.0° |
| N7 | C3 | C8 | C10 | 179.9° | 180.0° |
| C3 | N7 | C9 | S13 | 179.7° | 179.9° |
| N7 | C3 | C8 | H3 | 0.1° | 0.0° |
| C3 | C8 | C10 | C5 | 0.4° | 0.0° |
| C8 | C3 | N7 | C9 | 180.0° | 179.9° |
| C3 | C8 | C10 | H3 | 180.0° | 179.9° |
| C3 | C8 | C10 | H4 | 179.6° | 180.0° |
| N4 | C9 | N7 | S13 | 179.9° | 179.8° |
| N4 | C9 | S13 | C14 | 27.1° | 180.0° |
| C5 | C10 | C8 | H4 | 180.0° | 180.0° |
| C10 | C5 | N11 | C12 | 179.5° | 180.0° |
| C5 | C10 | C8 | H3 | 179.6° | 180.0° |
| C5 | N11 | C12 | S6 | 2.4° | 0.0° |
| N11 | C5 | C10 | C8 | 178.9° | 180.0° |
| N11 | C5 | C10 | H4 | 1.1° | 0.0° |
| C5 | N11 | C12 | H5 | 177.6° | 180.0° |
| S6 | C12 | N11 | H5 | 180.0° | 180.0° |
| N7 | C9 | S13 | C14 | 153.0° | 0.2° |
| N7 | C9 | N4 | H1 | 179.6° | 179.8° |
| C9 | S13 | C14 | C15 | 172.5° | 180.0° |
| S13 | C9 | N4 | H1 | 0.3° | 0.0° |
| C9 | S13 | C14 | H6 | 67.9° | 60.0° |
| C9 | S13 | C14 | H7 | 52.9° | 60.0° |
| S13 | C14 | C15 | H6 | 119.6° | 120.0° |
| S13 | C14 | C15 | H7 | 119.6° | 120.0° |
| S13 | C14 | C15 | C16 | 80.2° | 90.0° |
| S13 | C14 | C15 | N17 | 100.1° | 90.3° |
| S13 | C14 | H6 | H7 | 121.1° | 120.1° |
| C14 | C15 | C16 | N17 | 179.7° | 179.7° |
| C14 | C15 | C16 | C18 | 179.8° | 180.0° |
| C14 | C15 | N17 | C19 | 179.0° | 180.0° |
| C15 | C14 | H6 | H7 | 121.1° | 119.9° |
| C14 | C15 | C16 | H8 | 0.2° | 0.1° |
| C15 | C16 | C18 | H8 | 180.0° | 179.9° |
| C16 | C15 | N17 | C19 | 1.3° | 0.3° |
| C15 | C16 | C18 | C20 | 1.2° | 0.0° |
| C15 | C16 | C18 | O21 | 179.5° | 180.0° |
| C16 | C15 | C14 | H6 | 39.4° | 30.0° |
| C16 | C15 | C14 | H7 | 160.2° | 150.0° |
| N17 | C15 | C16 | C18 | 0.4° | 0.3° |
| C15 | N17 | C19 | C20 | 0.6° | 0.0° |
| N17 | C15 | C14 | H6 | 140.3° | 149.7° |
| N17 | C15 | C14 | H7 | 19.5° | 29.7° |
| N17 | C15 | C16 | H8 | 179.6° | 179.8° |
| C15 | N17 | C19 | H9 | 179.4° | 180.0° |
| C16 | C18 | C20 | O21 | 178.4° | 180.0° |
| C16 | C18 | C20 | C19 | 1.8° | 0.2° |
| C16 | C18 | C20 | C22 | 179.4° | 180.0° |
| C16 | C18 | O21 | C23 | 5.2° | 0.0° |
| N17 | C19 | C20 | C18 | 0.9° | 0.2° |
| N17 | C19 | C20 | H9 | 180.0° | 179.9° |
| N17 | C19 | C20 | C22 | 179.7° | 180.0° |
| C18 | C20 | C19 | C22 | 178.8° | 179.8° |
| C20 | C18 | O21 | C23 | 173.2° | 180.0° |
| C20 | C18 | C16 | H8 | 178.8° | 180.0° |
| C18 | C20 | C19 | H9 | 179.1° | 179.7° |
| C18 | C20 | C22 | H10 | 89.4° | 90.0° |
| C18 | C20 | C22 | H11 | 150.7° | 150.0° |
| C18 | C20 | C22 | H12 | 30.7° | 30.0° |
| O21 | C18 | C20 | C19 | 179.8° | 179.8° |
| O21 | C18 | C20 | C22 | 1.0° | 0.0° |
| C18 | O21 | C23 | C24 | 171.7° | 180.0° |
| O21 | C18 | C16 | H8 | 0.5° | 0.1° |
| C18 | O21 | C23 | H13 | 52.6° | 60.0° |
| C18 | O21 | C23 | H14 | 69.1° | 60.0° |
| C19 | C20 | C22 | H10 | 89.3° | 89.7° |
| C19 | C20 | C22 | H11 | 30.7° | 30.2° |
| C19 | C20 | C22 | H12 | 150.7° | 150.3° |
| C22 | C20 | C19 | H9 | 0.3° | 0.0° |
| C20 | C22 | H10 | H11 | 120.0° | 120.0° |
| C20 | C22 | H10 | H12 | 120.0° | 120.0° |
| C20 | C22 | H11 | H12 | 120.0° | 120.0° |
| O21 | C23 | C24 | H13 | 119.2° | 119.9° |
| O21 | C23 | C24 | H14 | 119.2° | 120.0° |
| O21 | C23 | H13 | H14 | 122.5° | 119.9° |
| O21 | C23 | C24 | H15 | 180.0° | 180.0° |
| O21 | C23 | C24 | H16 | 60.0° | 60.0° |
| O21 | C23 | C24 | H17 | 60.0° | 60.0° |
| C24 | C23 | H13 | H14 | 122.5° | 120.1° |
| C23 | C24 | H15 | H16 | 120.0° | 120.0° |
| C23 | C24 | H15 | H17 | 120.0° | 120.0° |
| C23 | C24 | H16 | H17 | 120.0° | 120.0° |
| H3 | C8 | C10 | H4 | 0.5° | 0.1° |
| H10 | C22 | H11 | H12 | 120.0° | 120.0° |
| H13 | C23 | C24 | H15 | 60.8° | 60.0° |
| H13 | C23 | C24 | H16 | 179.1° | 180.0° |
| H13 | C23 | C24 | H17 | 59.2° | 59.9° |
| H14 | C23 | C24 | H15 | 60.9° | 60.0° |
| H14 | C23 | C24 | H16 | 59.2° | 60.0° |
| H14 | C23 | C24 | H17 | 179.1° | 180.0° |
| H15 | C24 | H16 | H17 | 120.0° | 119.9° |
