KSM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL24 | C12 | sing | 1.74Å | 1.80Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.52Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C20 | sing | 1.51Å | 1.52Å | |
| C16 | C11 | doub | 1.39Å | 1.49Å | Aromatic |
| C11 | N10 | sing | 1.40Å | 1.40Å | |
| N10 | C9 | sing | 1.38Å | 1.39Å | |
| C9 | C4 | sing | 1.46Å | 1.53Å | Aromatic |
| C9 | N8 | doub | 1.31Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.37Å | 1.44Å | Aromatic |
| C4 | N3 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | N1 | sing | 1.34Å | 1.37Å | Aromatic |
| N1 | C2 | doub | 1.31Å | 1.36Å | Aromatic |
| N8 | C7 | sing | 1.36Å | 1.37Å | Aromatic |
| C7 | C27 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.52Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C29 | doub | 1.39Å | 1.42Å | Aromatic |
| C29 | C26 | sing | 1.39Å | 1.43Å | Aromatic |
| C29 | N30 | sing | 1.40Å | 1.42Å | |
| C26 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | N3 | sing | 1.39Å | 1.41Å | Aromatic |
| N3 | C2 | sing | 1.34Å | 1.35Å | Aromatic |
| N30 | C35 | sing | 1.47Å | 1.48Å | |
| N30 | C31 | sing | 1.47Å | 1.47Å | |
| C35 | C34 | sing | 1.53Å | 1.52Å | |
| C34 | N33 | sing | 1.47Å | 1.45Å | |
| N33 | C32 | sing | 1.47Å | 1.48Å | |
| C32 | C43 | sing | 1.53Å | 1.54Å | |
| C32 | C31 | sing | 1.53Å | 1.53Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| N33 | HN33 | sing | 1.01Å | 1.00Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| C43 | H43B | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL24 | C12 | C13 | 115.1° | 120.1° |
| CL24 | C12 | C11 | 124.1° | 120.0° |
| C13 | C12 | C11 | 120.8° | 119.9° |
| C12 | C13 | C14 | 121.3° | 120.0° |
| C12 | C13 | H13 | 119.3° | 119.9° |
| C12 | C11 | C16 | 114.8° | 119.9° |
| C12 | C11 | N10 | 127.1° | 120.1° |
| C13 | C14 | C15 | 121.2° | 120.2° |
| C14 | C13 | H13 | 119.3° | 120.0° |
| C13 | C14 | H14 | 119.4° | 119.9° |
| C14 | C15 | C16 | 122.4° | 120.1° |
| C15 | C14 | H14 | 119.4° | 119.9° |
| C14 | C15 | H15 | 118.8° | 120.0° |
| C15 | C16 | C20 | 121.5° | 120.0° |
| C15 | C16 | C11 | 119.4° | 119.9° |
| C16 | C15 | H15 | 118.8° | 120.0° |
| C20 | C16 | C11 | 119.1° | 120.0° |
| C16 | C20 | H20 | 109.5° | 109.4° |
| C16 | C20 | H20A | 109.5° | 109.5° |
| C16 | C20 | H20B | 109.4° | 109.5° |
| C16 | C11 | N10 | 118.1° | 120.1° |
| C11 | N10 | C9 | 124.5° | 120.0° |
| C11 | N10 | HN10 | 117.7° | 119.9° |
| N10 | C9 | C4 | 123.3° | 120.0° |
| N10 | C9 | N8 | 118.7° | 120.1° |
| C9 | N10 | HN10 | 117.8° | 120.0° |
| C4 | C9 | N8 | 118.0° | 119.9° |
| C9 | C4 | C5 | 135.7° | 134.4° |
| C9 | C4 | N3 | 120.3° | 119.2° |
| C9 | N8 | C7 | 122.4° | 121.4° |
| C5 | C4 | N3 | 104.0° | 106.4° |
| C4 | C5 | N1 | 107.2° | 107.5° |
| C4 | C5 | H5 | 126.4° | 126.2° |
| C4 | N3 | C6 | 121.5° | 118.8° |
| C4 | N3 | C2 | 112.4° | 107.0° |
| C5 | N1 | C2 | 109.4° | 109.8° |
| N1 | C5 | H5 | 126.4° | 126.3° |
| N1 | C2 | N3 | 107.0° | 109.3° |
| N1 | C2 | H2 | 126.5° | 125.4° |
| N8 | C7 | C27 | 120.9° | 119.7° |
| N8 | C7 | C6 | 119.7° | 120.8° |
| C27 | C7 | C6 | 119.5° | 119.4° |
| C7 | C27 | C28 | 119.5° | 120.1° |
| C7 | C27 | H27 | 120.3° | 119.9° |
| C7 | C6 | C26 | 118.7° | 119.9° |
| C7 | C6 | N3 | 118.1° | 119.7° |
| C27 | C28 | C29 | 121.9° | 120.4° |
| C28 | C27 | H27 | 120.2° | 120.0° |
| C27 | C28 | H28 | 119.1° | 119.8° |
| C28 | C29 | C26 | 120.6° | 120.2° |
| C28 | C29 | N30 | 120.7° | 120.0° |
| C29 | C28 | H28 | 119.0° | 119.8° |
| C26 | C29 | N30 | 118.6° | 119.9° |
| C29 | C26 | C6 | 119.7° | 120.0° |
| C29 | C26 | H26 | 120.1° | 120.0° |
| C29 | N30 | C35 | 121.8° | 111.0° |
| C29 | N30 | C31 | 114.5° | 111.0° |
| C26 | C6 | N3 | 123.1° | 120.3° |
| C6 | C26 | H26 | 120.2° | 120.0° |
| C6 | N3 | C2 | 126.1° | 134.1° |
| N3 | C2 | H2 | 126.5° | 125.3° |
| C35 | N30 | C31 | 123.7° | 110.9° |
| N30 | C35 | C34 | 105.4° | 109.3° |
| N30 | C35 | H35 | 110.9° | 109.5° |
| N30 | C35 | H35A | 111.7° | 109.5° |
| N30 | C31 | C32 | 114.1° | 109.4° |
| N30 | C31 | H31 | 107.9° | 109.5° |
| N30 | C31 | H31A | 106.9° | 109.5° |
| C35 | C34 | N33 | 110.2° | 109.4° |
| C34 | C35 | H35 | 110.9° | 109.5° |
| C34 | C35 | H35A | 111.7° | 109.5° |
| C35 | C34 | H34 | 109.2° | 109.5° |
| C35 | C34 | H34A | 109.0° | 109.5° |
| C34 | N33 | C32 | 123.0° | 110.9° |
| N33 | C34 | H34 | 109.2° | 109.5° |
| N33 | C34 | H34A | 109.1° | 109.5° |
| C34 | N33 | HN33 | 105.2° | 111.0° |
| N33 | C32 | C43 | 115.7° | 109.4° |
| N33 | C32 | C31 | 113.0° | 109.4° |
| C32 | N33 | HN33 | 105.2° | 111.0° |
| N33 | C32 | H32 | 102.3° | 109.5° |
| C43 | C32 | C31 | 109.5° | 109.5° |
| C43 | C32 | H32 | 106.4° | 109.5° |
| C32 | C43 | H43 | 109.5° | 109.5° |
| C32 | C43 | H43A | 109.5° | 109.4° |
| C32 | C43 | H43B | 109.5° | 109.4° |
| C31 | C32 | H32 | 109.4° | 109.6° |
| C32 | C31 | H31 | 107.9° | 109.5° |
| C32 | C31 | H31A | 106.9° | 109.5° |
| H20 | C20 | H20A | 109.4° | 109.5° |
| H20 | C20 | H20B | 109.5° | 109.5° |
| H20A | C20 | H20B | 109.5° | 109.5° |
| H35 | C35 | H35A | 106.4° | 109.5° |
| H34 | C34 | H34A | 110.1° | 109.6° |
| H43 | C43 | H43A | 109.5° | 109.5° |
| H43 | C43 | H43B | 109.4° | 109.5° |
| H43A | C43 | H43B | 109.5° | 109.5° |
| H31 | C31 | H31A | 113.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL24 | C12 | C13 | C11 | 179.3° | 179.7° |
| CL24 | C12 | C13 | C14 | 179.2° | 180.0° |
| CL24 | C12 | C11 | C16 | 179.7° | 179.7° |
| CL24 | C12 | C11 | N10 | 0.9° | 0.0° |
| CL24 | C12 | C13 | H13 | 0.8° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.1° | 0.0° |
| C13 | C12 | C11 | C16 | 1.0° | 0.5° |
| C13 | C12 | C11 | N10 | 179.9° | 179.7° |
| C12 | C13 | C14 | H14 | 178.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C12 | C11 | C16 | C15 | 1.3° | 0.6° |
| C12 | C11 | C16 | C20 | 179.0° | 179.7° |
| C12 | C11 | C16 | N10 | 179.0° | 179.8° |
| C12 | C11 | N10 | C9 | 101.0° | 90.0° |
| C11 | C12 | C13 | H13 | 179.9° | 179.7° |
| C12 | C11 | N10 | HN10 | 79.0° | 90.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.8° | 0.1° |
| C13 | C14 | C15 | H15 | 179.2° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C20 | 179.8° | 179.9° |
| C14 | C15 | C16 | C11 | 0.4° | 0.3° |
| C15 | C14 | C13 | H13 | 178.9° | 180.0° |
| C15 | C16 | C20 | C11 | 179.7° | 179.8° |
| C15 | C16 | C11 | N10 | 179.8° | 179.7° |
| C16 | C15 | C14 | H14 | 179.2° | 179.9° |
| C15 | C16 | C20 | H20 | 5.4° | 90.0° |
| C15 | C16 | C20 | H20A | 125.3° | 150.0° |
| C15 | C16 | C20 | H20B | 114.7° | 30.0° |
| C20 | C16 | C11 | N10 | 0.0° | 0.1° |
| C20 | C16 | C15 | H15 | 0.2° | 0.0° |
| C16 | C20 | H20 | H20A | 120.0° | 120.0° |
| C16 | C20 | H20 | H20B | 120.0° | 120.0° |
| C16 | C20 | H20A | H20B | 120.0° | 120.0° |
| C16 | C11 | N10 | C9 | 80.1° | 90.2° |
| C11 | C16 | C15 | H15 | 179.5° | 179.8° |
| C11 | C16 | C20 | H20 | 174.9° | 89.8° |
| C11 | C16 | C20 | H20A | 55.0° | 30.2° |
| C11 | C16 | C20 | H20B | 65.0° | 150.3° |
| C16 | C11 | N10 | HN10 | 99.8° | 89.7° |
| C11 | N10 | C9 | HN10 | 180.0° | 180.0° |
| C11 | N10 | C9 | C4 | 173.6° | 178.3° |
| C11 | N10 | C9 | N8 | 5.7° | 1.4° |
| N10 | C9 | C4 | N8 | 179.2° | 179.7° |
| N10 | C9 | C4 | C5 | 0.2° | 0.0° |
| N10 | C9 | C4 | N3 | 179.2° | 180.0° |
| N10 | C9 | N8 | C7 | 178.4° | 180.0° |
| C9 | C4 | C5 | N3 | 179.5° | 180.0° |
| C9 | C4 | C5 | N1 | 179.9° | 180.0° |
| C4 | C9 | N8 | C7 | 0.9° | 0.3° |
| C9 | C4 | N3 | C6 | 0.5° | 0.1° |
| C9 | C4 | N3 | C2 | 179.8° | 180.0° |
| C4 | C9 | N10 | HN10 | 6.4° | 1.7° |
| C9 | C4 | C5 | H5 | 0.1° | 0.1° |
| N8 | C9 | C4 | C5 | 179.4° | 179.7° |
| N8 | C9 | C4 | N3 | 0.0° | 0.3° |
| C9 | N8 | C7 | C27 | 179.6° | 180.0° |
| C9 | N8 | C7 | C6 | 1.2° | 0.0° |
| N8 | C9 | N10 | HN10 | 174.3° | 178.6° |
| C4 | C5 | N1 | H5 | 180.0° | 179.9° |
| C4 | C5 | N1 | C2 | 0.5° | 0.0° |
| C5 | C4 | N3 | C6 | 179.0° | 179.9° |
| C5 | C4 | N3 | C2 | 0.6° | 0.0° |
| N3 | C4 | C5 | N1 | 0.7° | 0.0° |
| C4 | N3 | C2 | N1 | 0.3° | 0.0° |
| C4 | N3 | C6 | C7 | 0.3° | 0.2° |
| C4 | N3 | C6 | C26 | 179.7° | 179.9° |
| C4 | N3 | C6 | C2 | 179.6° | 179.9° |
| N3 | C4 | C5 | H5 | 179.3° | 179.9° |
| C4 | N3 | C2 | H2 | 179.6° | 180.0° |
| C5 | N1 | C2 | N3 | 0.1° | 0.1° |
| C5 | N1 | C2 | H2 | 179.9° | 180.0° |
| N1 | C2 | N3 | C6 | 179.3° | 179.9° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| C2 | N1 | C5 | H5 | 179.5° | 179.9° |
| N8 | C7 | C27 | C6 | 179.2° | 180.0° |
| N8 | C7 | C27 | C28 | 179.4° | 180.0° |
| N8 | C7 | C6 | C26 | 179.5° | 179.9° |
| N8 | C7 | C6 | N3 | 0.6° | 0.2° |
| N8 | C7 | C27 | H27 | 0.7° | 0.0° |
| C7 | C27 | C28 | H27 | 180.0° | 179.9° |
| C7 | C27 | C28 | C29 | 0.2° | 0.1° |
| C27 | C7 | C6 | C26 | 0.2° | 0.1° |
| C27 | C7 | C6 | N3 | 179.9° | 179.8° |
| C7 | C27 | C28 | H28 | 179.8° | 180.0° |
| C6 | C7 | C27 | C28 | 0.1° | 0.0° |
| C7 | C6 | C26 | C29 | 0.5° | 0.1° |
| C7 | C6 | C26 | N3 | 179.9° | 179.7° |
| C7 | C6 | N3 | C2 | 179.9° | 179.7° |
| C6 | C7 | C27 | H27 | 179.9° | 180.0° |
| C7 | C6 | C26 | H26 | 179.5° | 180.0° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | C26 | 0.5° | 0.1° |
| C27 | C28 | C29 | N30 | 179.2° | 180.0° |
| C28 | C29 | C26 | N30 | 178.7° | 179.9° |
| C28 | C29 | C26 | C6 | 0.6° | 0.1° |
| C28 | C29 | N30 | C35 | 34.1° | 123.9° |
| C28 | C29 | N30 | C31 | 145.0° | 0.1° |
| C29 | C28 | C27 | H27 | 179.8° | 180.0° |
| C28 | C29 | C26 | H26 | 179.4° | 180.0° |
| C29 | C26 | C6 | H26 | 180.0° | 179.9° |
| C29 | C26 | C6 | N3 | 179.6° | 179.8° |
| C26 | C29 | N30 | C35 | 147.2° | 56.0° |
| C26 | C29 | N30 | C31 | 33.7° | 179.8° |
| C26 | C29 | C28 | H28 | 179.5° | 179.9° |
| N30 | C29 | C26 | C6 | 179.3° | 180.0° |
| C29 | N30 | C35 | C31 | 179.0° | 123.8° |
| C29 | N30 | C35 | C34 | 136.5° | 176.8° |
| C29 | N30 | C31 | C32 | 179.5° | 176.8° |
| N30 | C29 | C28 | H28 | 0.8° | 0.0° |
| N30 | C29 | C26 | H26 | 0.7° | 0.1° |
| C29 | N30 | C35 | H35 | 16.5° | 56.9° |
| C29 | N30 | C35 | H35A | 102.0° | 63.2° |
| C29 | N30 | C31 | H31 | 60.5° | 63.2° |
| C29 | N30 | C31 | H31A | 61.6° | 56.8° |
| C26 | C6 | N3 | C2 | 0.1° | 0.0° |
| N3 | C6 | C26 | H26 | 0.4° | 0.3° |
| C6 | N3 | C2 | H2 | 0.7° | 0.1° |
| N30 | C35 | C34 | H35 | 120.0° | 120.0° |
| N30 | C35 | C34 | H35A | 121.5° | 120.0° |
| N30 | C35 | C34 | N33 | 59.4° | 58.4° |
| C35 | N30 | C31 | C32 | 0.4° | 59.4° |
| N30 | C35 | H35 | H35A | 121.7° | 120.1° |
| N30 | C35 | C34 | H34 | 60.6° | 61.5° |
| N30 | C35 | C34 | H34A | 179.1° | 178.4° |
| C35 | N30 | C31 | H31 | 120.4° | 60.6° |
| C35 | N30 | C31 | H31A | 117.5° | 179.3° |
| C31 | N30 | C35 | C34 | 42.5° | 59.3° |
| N30 | C31 | C32 | N33 | 26.0° | 58.4° |
| N30 | C31 | C32 | C43 | 104.4° | 178.4° |
| N30 | C31 | C32 | H31 | 120.0° | 120.0° |
| N30 | C31 | C32 | H31A | 117.9° | 119.9° |
| C31 | N30 | C35 | H35 | 162.5° | 179.3° |
| C31 | N30 | C35 | H35A | 79.0° | 60.6° |
| N30 | C31 | C32 | H32 | 139.3° | 61.6° |
| N30 | C31 | H31 | H31A | 118.1° | 120.0° |
| C35 | C34 | N33 | H34 | 120.0° | 119.9° |
| C35 | C34 | N33 | H34A | 119.7° | 119.9° |
| C35 | C34 | N33 | C32 | 38.8° | 59.3° |
| C34 | C35 | H35 | H35A | 121.6° | 120.0° |
| C35 | C34 | H34 | H34A | 119.7° | 120.0° |
| C35 | C34 | N33 | HN33 | 158.8° | 176.8° |
| C34 | N33 | C32 | HN33 | 120.0° | 123.9° |
| C34 | N33 | C32 | C43 | 121.2° | 179.3° |
| C34 | N33 | C32 | C31 | 6.2° | 59.3° |
| N33 | C34 | C35 | H35 | 179.4° | 178.4° |
| N33 | C34 | C35 | H35A | 62.1° | 61.6° |
| N33 | C34 | H34 | H34A | 119.7° | 120.1° |
| C34 | N33 | C32 | H32 | 123.7° | 60.7° |
| N33 | C32 | C43 | C31 | 129.1° | 119.9° |
| N33 | C32 | C43 | H32 | 112.8° | 120.0° |
| N33 | C32 | C31 | H32 | 113.2° | 120.0° |
| C32 | N33 | C34 | H34 | 81.2° | 60.6° |
| C32 | N33 | C34 | H34A | 158.4° | 179.3° |
| N33 | C32 | C43 | H43 | 140.9° | 60.0° |
| N33 | C32 | C43 | H43A | 20.9° | 180.0° |
| N33 | C32 | C43 | H43B | 99.1° | 60.0° |
| N33 | C32 | C31 | H31 | 146.0° | 61.6° |
| N33 | C32 | C31 | H31A | 91.9° | 178.4° |
| C43 | C32 | C31 | H32 | 116.3° | 120.1° |
| C43 | C32 | N33 | HN33 | 118.8° | 56.8° |
| C32 | C43 | H43 | H43A | 120.0° | 120.0° |
| C32 | C43 | H43 | H43B | 120.0° | 120.0° |
| C32 | C43 | H43A | H43B | 120.0° | 119.9° |
| C43 | C32 | C31 | H31 | 15.5° | 58.4° |
| C43 | C32 | C31 | H31A | 137.6° | 61.7° |
| C31 | C32 | N33 | HN33 | 113.9° | 176.8° |
| C31 | C32 | C43 | H43 | 90.1° | 59.9° |
| C31 | C32 | C43 | H43A | 149.9° | 60.1° |
| C31 | C32 | C43 | H43B | 29.9° | 179.9° |
| C32 | C31 | H31 | H31A | 118.1° | 120.1° |
| H13 | C13 | C14 | H14 | 1.1° | 0.0° |
| H14 | C14 | C15 | H15 | 0.8° | 0.0° |
| H20 | C20 | H20A | H20B | 120.0° | 120.0° |
| H27 | C27 | C28 | H28 | 0.2° | 0.0° |
| H35 | C35 | C34 | H34 | 59.4° | 58.4° |
| H35 | C35 | C34 | H34A | 60.9° | 61.7° |
| H35A | C35 | C34 | H34 | 177.9° | 178.5° |
| H35A | C35 | C34 | H34A | 57.6° | 58.4° |
| H34 | C34 | N33 | HN33 | 38.8° | 63.3° |
| H34A | C34 | N33 | HN33 | 81.5° | 56.9° |
| HN33 | N33 | C32 | H32 | 3.7° | 63.1° |
| H32 | C32 | C43 | H43 | 28.1° | 180.0° |
| H32 | C32 | C43 | H43A | 91.9° | 60.0° |
| H32 | C32 | C43 | H43B | 148.1° | 60.0° |
| H32 | C32 | C31 | H31 | 100.7° | 178.4° |
| H32 | C32 | C31 | H31A | 21.4° | 58.4° |
| H43 | C43 | H43A | H43B | 120.0° | 120.0° |
