KKO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C32 | O31 | sing | 1.43Å | 1.42Å | |
| C29 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | N27 | sing | 1.32Å | 1.34Å | Aromatic |
| O31 | C30 | sing | 1.36Å | 1.36Å | |
| C30 | C25 | doub | 1.41Å | 1.39Å | Aromatic |
| N27 | C26 | doub | 1.32Å | 1.34Å | Aromatic |
| C25 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.48Å | 1.50Å | |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C4 | N3 | sing | 1.46Å | 1.45Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C11 | N12 | sing | 1.47Å | 1.46Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C2 | N3 | sing | 1.35Å | 1.34Å | |
| C2 | C10 | sing | 1.51Å | 1.53Å | |
| S9 | C5 | sing | 1.76Å | 1.70Å | Aromatic |
| S9 | C8 | sing | 1.76Å | 1.71Å | Aromatic |
| C24 | N12 | sing | 1.35Å | 1.35Å | |
| C24 | O33 | doub | 1.22Å | 1.22Å | |
| N12 | C13 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | doub | 1.33Å | 1.39Å | Aromatic |
| C10 | N15 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.43Å | Aromatic |
| N15 | C14 | sing | 1.47Å | 1.47Å | |
| N15 | C16 | sing | 1.40Å | 1.40Å | |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | CL19 | sing | 1.74Å | 1.74Å | |
| C18 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | CL23 | sing | 1.74Å | 1.73Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C32 | H32C | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C32 | H32B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C32 | O31 | C30 | 117.7° | 117.0° |
| O31 | C32 | H32C | 109.5° | 109.4° |
| O31 | C32 | H32A | 109.5° | 109.5° |
| O31 | C32 | H32B | 109.5° | 109.5° |
| C28 | C29 | C30 | 117.8° | 119.2° |
| C29 | C28 | N27 | 124.0° | 121.2° |
| C29 | C28 | H28 | 118.0° | 119.4° |
| C28 | C29 | H29 | 121.1° | 120.4° |
| C29 | C30 | O31 | 124.0° | 120.9° |
| C29 | C30 | C25 | 120.1° | 118.2° |
| C30 | C29 | H29 | 121.1° | 120.4° |
| C28 | N27 | C26 | 117.2° | 122.0° |
| N27 | C28 | H28 | 118.0° | 119.4° |
| O31 | C30 | C25 | 115.9° | 120.9° |
| C30 | C25 | C26 | 116.9° | 118.7° |
| C30 | C25 | C24 | 123.1° | 120.6° |
| N27 | C26 | C25 | 124.1° | 120.6° |
| N27 | C26 | H26 | 118.0° | 119.7° |
| C26 | C25 | C24 | 119.7° | 120.6° |
| C25 | C26 | H26 | 118.0° | 119.7° |
| C25 | C24 | N12 | 119.0° | 120.0° |
| C25 | C24 | O33 | 119.1° | 120.0° |
| O1 | C2 | N3 | 123.5° | 120.0° |
| O1 | C2 | C10 | 121.0° | 120.0° |
| N3 | C4 | C5 | 109.0° | 109.5° |
| C4 | N3 | C2 | 122.3° | 120.0° |
| C4 | N3 | H3 | 118.8° | 120.0° |
| N3 | C4 | H4B | 109.6° | 109.5° |
| N3 | C4 | H4A | 109.6° | 109.5° |
| C4 | C5 | S9 | 120.3° | 125.2° |
| C4 | C5 | C6 | 128.6° | 125.2° |
| C5 | C4 | H4B | 109.6° | 109.5° |
| C5 | C4 | H4A | 109.6° | 109.4° |
| N12 | C11 | C10 | 108.9° | 108.6° |
| C11 | N12 | C24 | 129.4° | 120.9° |
| C11 | N12 | C13 | 108.8° | 118.2° |
| N12 | C11 | H11B | 109.6° | 109.6° |
| N12 | C11 | H11A | 109.6° | 109.6° |
| C11 | C10 | C2 | 112.5° | 109.5° |
| C11 | C10 | N15 | 109.8° | 109.4° |
| C11 | C10 | H10 | 107.5° | 109.4° |
| C10 | C11 | H11B | 109.6° | 109.6° |
| C10 | C11 | H11A | 109.6° | 109.7° |
| N3 | C2 | C10 | 115.5° | 120.0° |
| C2 | N3 | H3 | 118.9° | 120.0° |
| C2 | C10 | N15 | 111.2° | 109.5° |
| C2 | C10 | H10 | 107.5° | 109.5° |
| C5 | S9 | C8 | 92.1° | 90.9° |
| S9 | C5 | C6 | 111.1° | 109.6° |
| S9 | C8 | C7 | 112.6° | 109.6° |
| S9 | C8 | H8 | 123.7° | 125.2° |
| N12 | C24 | O33 | 121.9° | 120.0° |
| C24 | N12 | C13 | 121.7° | 120.9° |
| N12 | C13 | C14 | 109.7° | 108.6° |
| N12 | C13 | H13A | 109.4° | 109.6° |
| N12 | C13 | H13B | 109.4° | 109.7° |
| C5 | C6 | C7 | 111.9° | 114.9° |
| C5 | C6 | H6 | 124.0° | 122.6° |
| C10 | N15 | C14 | 116.5° | 111.2° |
| C10 | N15 | C16 | 116.3° | 111.0° |
| N15 | C10 | H10 | 108.2° | 109.5° |
| C13 | C14 | N15 | 111.6° | 109.3° |
| C14 | C13 | H13A | 109.4° | 109.6° |
| C14 | C13 | H13B | 109.4° | 109.6° |
| C13 | C14 | H14B | 108.9° | 109.5° |
| C13 | C14 | H14A | 108.9° | 109.5° |
| C8 | C7 | C6 | 112.3° | 114.9° |
| C8 | C7 | H7 | 123.9° | 122.5° |
| C7 | C8 | H8 | 123.7° | 125.2° |
| C7 | C6 | H6 | 124.0° | 122.5° |
| C6 | C7 | H7 | 123.9° | 122.5° |
| C14 | N15 | C16 | 115.8° | 111.0° |
| N15 | C14 | H14B | 108.9° | 109.4° |
| N15 | C14 | H14A | 108.9° | 109.6° |
| N15 | C16 | C17 | 121.1° | 120.1° |
| N15 | C16 | C22 | 119.7° | 120.0° |
| C17 | C16 | C22 | 119.1° | 119.9° |
| C16 | C17 | C18 | 119.9° | 119.9° |
| C16 | C17 | H17 | 120.1° | 120.1° |
| C16 | C22 | C21 | 120.6° | 119.9° |
| C16 | C22 | H22 | 119.7° | 120.0° |
| C17 | C18 | CL19 | 118.8° | 120.0° |
| C17 | C18 | C20 | 120.5° | 120.0° |
| C18 | C17 | H17 | 120.1° | 120.0° |
| C22 | C21 | C20 | 120.2° | 120.1° |
| C22 | C21 | H21 | 119.9° | 120.0° |
| C21 | C22 | H22 | 119.7° | 120.0° |
| CL19 | C18 | C20 | 120.7° | 120.0° |
| C18 | C20 | C21 | 119.7° | 120.1° |
| C18 | C20 | CL23 | 121.0° | 119.9° |
| C21 | C20 | CL23 | 119.1° | 119.9° |
| C20 | C21 | H21 | 119.9° | 119.9° |
| H4B | C4 | H4A | 109.5° | 109.4° |
| H13A | C13 | H13B | 109.5° | 109.8° |
| H11B | C11 | H11A | 109.5° | 109.7° |
| H14B | C14 | H14A | 109.5° | 109.5° |
| H32C | C32 | H32A | 109.5° | 109.5° |
| H32C | C32 | H32B | 109.5° | 109.4° |
| H32A | C32 | H32B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C32 | O31 | C30 | C29 | 7.0° | 0.0° |
| C32 | O31 | C30 | C25 | 175.0° | 179.9° |
| O31 | C32 | H32C | H32A | 120.0° | 120.0° |
| O31 | C32 | H32C | H32B | 120.0° | 119.9° |
| O31 | C32 | H32A | H32B | 120.0° | 120.0° |
| C28 | C29 | C30 | H29 | 180.0° | 179.8° |
| C29 | C28 | N27 | H28 | 180.0° | 180.0° |
| C28 | C29 | C30 | O31 | 177.5° | 179.8° |
| C28 | C29 | C30 | C25 | 0.5° | 0.3° |
| C29 | C28 | N27 | C26 | 0.0° | 0.1° |
| C30 | C29 | C28 | N27 | 0.1° | 0.2° |
| C29 | C30 | O31 | C25 | 178.0° | 180.0° |
| C29 | C30 | C25 | C26 | 0.7° | 0.0° |
| C29 | C30 | C25 | C24 | 172.3° | 180.0° |
| C30 | C29 | C28 | H28 | 179.9° | 179.7° |
| C28 | N27 | C26 | C25 | 0.2° | 0.4° |
| C28 | N27 | C26 | H26 | 179.8° | 180.0° |
| N27 | C28 | C29 | H29 | 179.9° | 180.0° |
| O31 | C30 | C25 | C26 | 177.4° | 180.0° |
| O31 | C30 | C25 | C24 | 9.6° | 0.0° |
| O31 | C30 | C29 | H29 | 2.5° | 0.0° |
| C30 | O31 | C32 | H32C | 180.0° | 60.1° |
| C30 | O31 | C32 | H32A | 60.0° | 60.0° |
| C30 | O31 | C32 | H32B | 60.0° | 180.0° |
| C30 | C25 | C26 | N27 | 0.6° | 0.3° |
| C30 | C25 | C26 | C24 | 173.2° | 180.0° |
| C30 | C25 | C24 | N12 | 74.2° | 126.8° |
| C30 | C25 | C24 | O33 | 106.5° | 53.3° |
| C30 | C25 | C26 | H26 | 179.4° | 179.9° |
| C25 | C30 | C29 | H29 | 179.5° | 180.0° |
| N27 | C26 | C25 | H26 | 180.0° | 179.6° |
| N27 | C26 | C25 | C24 | 172.6° | 179.7° |
| C26 | N27 | C28 | H28 | 180.0° | 179.9° |
| C26 | C25 | C24 | N12 | 113.1° | 53.2° |
| C26 | C25 | C24 | O33 | 66.3° | 126.7° |
| C25 | C24 | N12 | C11 | 13.1° | 6.0° |
| C25 | C24 | N12 | O33 | 179.3° | 179.9° |
| C25 | C24 | N12 | C13 | 170.9° | 174.1° |
| C24 | C25 | C26 | H26 | 7.4° | 0.1° |
| O1 | C2 | N3 | C4 | 1.6° | 0.4° |
| O1 | C2 | C10 | C11 | 96.8° | 119.9° |
| O1 | C2 | N3 | C10 | 180.0° | 179.9° |
| O1 | C2 | C10 | N15 | 139.6° | 0.0° |
| O1 | C2 | N3 | H3 | 178.4° | 180.0° |
| O1 | C2 | C10 | H10 | 21.3° | 120.0° |
| N3 | C4 | C5 | H4B | 119.9° | 120.1° |
| N3 | C4 | C5 | H4A | 119.9° | 120.0° |
| C4 | N3 | C2 | H3 | 180.0° | 179.7° |
| C4 | N3 | C2 | C10 | 178.5° | 179.7° |
| N3 | C4 | C5 | S9 | 109.0° | 90.2° |
| N3 | C4 | C5 | C6 | 69.6° | 89.9° |
| N3 | C4 | H4B | H4A | 120.2° | 120.0° |
| C5 | C4 | N3 | C2 | 74.2° | 179.7° |
| C4 | C5 | S9 | C6 | 178.8° | 179.8° |
| C4 | C5 | S9 | C8 | 178.7° | 179.9° |
| C4 | C5 | C6 | C7 | 178.6° | 180.0° |
| C5 | C4 | N3 | H3 | 105.8° | 0.0° |
| C5 | C4 | H4B | H4A | 120.2° | 119.9° |
| C4 | C5 | C6 | H6 | 1.4° | 0.1° |
| N12 | C11 | C10 | H11B | 119.9° | 119.7° |
| N12 | C11 | C10 | H11A | 119.9° | 119.8° |
| N12 | C11 | C10 | C2 | 179.8° | 173.8° |
| C11 | N12 | C24 | C13 | 176.0° | 179.9° |
| C11 | N12 | C24 | O33 | 166.2° | 174.1° |
| N12 | C11 | C10 | N15 | 55.9° | 53.8° |
| C11 | N12 | C13 | C14 | 64.8° | 51.1° |
| N12 | C11 | C10 | H10 | 61.6° | 66.2° |
| C11 | N12 | C13 | H13A | 55.2° | 68.6° |
| C11 | N12 | C13 | H13B | 175.2° | 170.9° |
| N12 | C11 | H11B | H11A | 120.3° | 120.5° |
| C11 | C10 | C2 | N3 | 83.1° | 60.1° |
| C11 | C10 | C2 | N15 | 123.5° | 119.9° |
| C11 | C10 | C2 | H10 | 118.2° | 120.0° |
| C10 | C11 | N12 | C24 | 109.8° | 128.8° |
| C10 | C11 | N12 | C13 | 66.6° | 51.1° |
| C11 | C10 | N15 | H10 | 117.1° | 119.9° |
| C11 | C10 | N15 | C14 | 46.4° | 63.1° |
| C11 | C10 | N15 | C16 | 171.5° | 172.8° |
| C10 | C11 | H11B | H11A | 120.2° | 120.5° |
| N3 | C2 | C10 | N15 | 40.4° | 180.0° |
| C2 | N3 | C4 | H4B | 45.7° | 59.7° |
| C2 | N3 | C4 | H4A | 165.9° | 60.3° |
| N3 | C2 | C10 | H10 | 158.7° | 59.9° |
| C2 | C10 | N15 | H10 | 117.9° | 120.1° |
| C2 | C10 | N15 | C14 | 171.5° | 176.9° |
| C2 | C10 | N15 | C16 | 46.4° | 52.8° |
| C10 | C2 | N3 | H3 | 1.5° | 0.0° |
| C2 | C10 | C11 | H11B | 59.8° | 54.1° |
| C2 | C10 | C11 | H11A | 60.3° | 66.5° |
| C5 | S9 | C8 | C7 | 0.1° | 0.2° |
| S9 | C5 | C6 | C7 | 0.1° | 0.2° |
| S9 | C5 | C4 | H4B | 10.9° | 149.7° |
| S9 | C5 | C4 | H4A | 131.1° | 29.8° |
| S9 | C5 | C6 | H6 | 180.0° | 179.8° |
| C5 | S9 | C8 | H8 | 179.9° | 179.8° |
| C8 | S9 | C5 | C6 | 0.1° | 0.2° |
| S9 | C8 | C7 | H8 | 180.0° | 179.9° |
| S9 | C8 | C7 | C6 | 0.0° | 0.2° |
| S9 | C8 | C7 | H7 | 180.0° | 179.7° |
| C24 | N12 | C13 | C14 | 112.0° | 128.8° |
| C24 | N12 | C13 | H13A | 128.0° | 111.6° |
| C24 | N12 | C13 | H13B | 8.0° | 9.0° |
| C24 | N12 | C11 | H11B | 10.1° | 111.5° |
| C24 | N12 | C11 | H11A | 130.3° | 9.0° |
| O33 | C24 | N12 | C13 | 9.8° | 5.8° |
| N12 | C13 | C14 | H13A | 120.0° | 119.7° |
| N12 | C13 | C14 | H13B | 120.0° | 119.8° |
| N12 | C13 | C14 | N15 | 52.6° | 53.8° |
| N12 | C13 | H13A | H13B | 119.9° | 120.5° |
| C13 | N12 | C11 | H11B | 173.5° | 68.6° |
| C13 | N12 | C11 | H11A | 53.3° | 170.9° |
| N12 | C13 | C14 | H14B | 172.9° | 173.7° |
| N12 | C13 | C14 | H14A | 67.7° | 66.2° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4B | 170.5° | 30.1° |
| C6 | C5 | C4 | H4A | 50.4° | 150.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C10 | N15 | C14 | C13 | 45.2° | 63.1° |
| C10 | N15 | C14 | C16 | 142.3° | 124.1° |
| C10 | N15 | C16 | C17 | 33.3° | 125.3° |
| C10 | N15 | C16 | C22 | 144.6° | 54.7° |
| N15 | C10 | C11 | H11B | 175.8° | 65.9° |
| N15 | C10 | C11 | H11A | 64.0° | 173.6° |
| C10 | N15 | C14 | H14B | 165.5° | 177.0° |
| C10 | N15 | C14 | H14A | 75.1° | 56.9° |
| C13 | C14 | N15 | H14B | 120.3° | 119.9° |
| C13 | C14 | N15 | H14A | 120.3° | 120.0° |
| C13 | C14 | N15 | C16 | 172.5° | 172.8° |
| C14 | C13 | H13A | H13B | 119.9° | 120.5° |
| C13 | C14 | H14B | H14A | 119.0° | 120.1° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C14 | N15 | C16 | C17 | 109.0° | 110.4° |
| C14 | N15 | C16 | C22 | 73.0° | 69.5° |
| C14 | N15 | C10 | H10 | 70.6° | 56.8° |
| N15 | C14 | C13 | H13A | 67.4° | 65.8° |
| N15 | C14 | C13 | H13B | 172.6° | 173.6° |
| N15 | C14 | H14B | H14A | 119.0° | 120.1° |
| N15 | C16 | C17 | C22 | 177.9° | 179.9° |
| N15 | C16 | C17 | C18 | 177.5° | 180.0° |
| N15 | C16 | C22 | C21 | 177.7° | 179.4° |
| C16 | N15 | C10 | H10 | 71.5° | 67.3° |
| N15 | C16 | C17 | H17 | 2.5° | 0.3° |
| N15 | C16 | C22 | H22 | 2.3° | 0.2° |
| C16 | N15 | C14 | H14B | 52.2° | 52.8° |
| C16 | N15 | C14 | H14A | 67.2° | 67.2° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C17 | C16 | C22 | C21 | 0.2° | 0.5° |
| C16 | C17 | C18 | CL19 | 178.3° | 179.7° |
| C16 | C17 | C18 | C20 | 0.3° | 0.3° |
| C17 | C16 | C22 | H22 | 179.8° | 179.7° |
| C22 | C16 | C17 | C18 | 0.4° | 0.0° |
| C16 | C22 | C21 | H22 | 180.0° | 179.2° |
| C16 | C22 | C21 | C20 | 0.1° | 0.8° |
| C22 | C16 | C17 | H17 | 179.6° | 179.8° |
| C16 | C22 | C21 | H21 | 179.9° | 179.7° |
| C17 | C18 | CL19 | C20 | 178.6° | 180.0° |
| C17 | C18 | C20 | C21 | 0.0° | 0.0° |
| C17 | C18 | C20 | CL23 | 176.7° | 180.0° |
| C22 | C21 | C20 | C18 | 0.2° | 0.5° |
| C22 | C21 | C20 | H21 | 180.0° | 179.5° |
| C22 | C21 | C20 | CL23 | 176.6° | 179.5° |
| CL19 | C18 | C20 | C21 | 178.6° | 180.0° |
| CL19 | C18 | C20 | CL23 | 1.9° | 0.0° |
| CL19 | C18 | C17 | H17 | 1.6° | 0.0° |
| C18 | C20 | C21 | CL23 | 176.8° | 180.0° |
| C20 | C18 | C17 | H17 | 179.7° | 179.9° |
| C18 | C20 | C21 | H21 | 179.8° | 180.0° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| CL23 | C20 | C21 | H21 | 3.4° | 0.0° |
| H3 | N3 | C4 | H4B | 134.3° | 120.0° |
| H3 | N3 | C4 | H4A | 14.1° | 120.0° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| H7 | C7 | C8 | H8 | 0.0° | 0.2° |
| H10 | C10 | C11 | H11B | 58.3° | 174.1° |
| H10 | C10 | C11 | H11A | 178.5° | 53.6° |
| H13A | C13 | C14 | H14B | 52.9° | 54.1° |
| H13A | C13 | C14 | H14A | 172.3° | 174.1° |
| H13B | C13 | C14 | H14B | 67.1° | 66.5° |
| H13B | C13 | C14 | H14A | 52.3° | 53.6° |
| H21 | C21 | C22 | H22 | 0.1° | 0.5° |
| H28 | C28 | C29 | H29 | 0.1° | 0.0° |
| H32C | C32 | H32A | H32B | 120.0° | 120.0° |
