KH6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C9 | sing | 1.48Å | 1.48Å | |
| C1 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C5 | sing | 1.47Å | 1.49Å | |
| C2 | N12 | sing | 1.36Å | 1.36Å | Aromatic |
| C3 | N6 | doub | 1.33Å | 1.33Å | Aromatic |
| C3 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| C3 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| N4 | C16 | sing | 1.37Å | 1.37Å | Aromatic |
| N4 | C14 | sing | 1.36Å | 1.34Å | Aromatic |
| C5 | N17 | sing | 1.35Å | 1.32Å | |
| C5 | O21 | doub | 1.22Å | 1.22Å | |
| N6 | C11 | sing | 1.34Å | 1.34Å | Aromatic |
| C7 | C14 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | C19 | sing | 1.43Å | 1.42Å | |
| C7 | C10 | sing | 1.47Å | 1.46Å | Aromatic |
| C8 | C10 | doub | 1.37Å | 1.36Å | Aromatic |
| C9 | O22 | doub | 1.22Å | 1.21Å | |
| C9 | N18 | sing | 1.35Å | 1.32Å | |
| C10 | N17 | sing | 1.39Å | 1.38Å | |
| C11 | C16 | doub | 1.36Å | 1.35Å | Aromatic |
| C11 | C23 | sing | 1.48Å | 1.45Å | |
| N12 | N13 | sing | 1.40Å | 1.38Å | Aromatic |
| N12 | C25 | sing | 1.47Å | 1.47Å | |
| N13 | C15 | doub | 1.31Å | 1.30Å | Aromatic |
| N18 | C26 | sing | 1.47Å | 1.49Å | |
| N18 | C27 | sing | 1.47Å | 1.46Å | |
| C19 | N20 | trip | 1.14Å | 1.15Å | |
| C23 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C31 | sing | 1.39Å | 1.38Å | Aromatic |
| O24 | C29 | sing | 1.43Å | 1.43Å | |
| O24 | C28 | sing | 1.43Å | 1.45Å | |
| C26 | C29 | sing | 1.53Å | 1.51Å | |
| C27 | C28 | sing | 1.53Å | 1.54Å | |
| C30 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | C34 | doub | 1.38Å | 1.38Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.09Å | 1.10Å | |
| C26 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.09Å | 1.10Å | |
| C28 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| N17 | H9 | sing | 0.97Å | 1.00Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.08Å | 1.08Å | |
| C31 | H18 | sing | 1.08Å | 1.08Å | |
| C32 | H19 | sing | 1.08Å | 1.08Å | |
| C33 | H20 | sing | 1.08Å | 1.08Å | |
| C34 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C9 | 130.3° | 126.4° |
| C2 | C1 | C15 | 106.2° | 107.2° |
| C1 | C2 | C5 | 128.6° | 126.5° |
| C1 | C2 | N12 | 106.2° | 106.9° |
| C9 | C1 | C15 | 123.4° | 126.4° |
| C1 | C9 | O22 | 123.9° | 120.0° |
| C1 | C9 | N18 | 122.3° | 120.0° |
| C1 | C15 | N13 | 110.3° | 108.5° |
| C1 | C15 | H2 | 124.8° | 125.8° |
| C5 | C2 | N12 | 125.2° | 126.5° |
| C2 | C5 | N17 | 118.4° | 120.0° |
| C2 | C5 | O21 | 122.1° | 120.0° |
| C2 | N12 | N13 | 109.8° | 108.2° |
| C2 | N12 | C25 | 125.8° | 125.9° |
| N6 | C3 | C8 | 129.5° | 131.3° |
| N6 | C3 | N4 | 107.3° | 108.2° |
| C3 | N6 | C11 | 108.5° | 109.2° |
| C8 | C3 | N4 | 123.2° | 120.5° |
| C3 | C8 | C10 | 116.8° | 119.5° |
| C3 | C8 | H1 | 121.6° | 120.2° |
| C3 | N4 | C16 | 107.9° | 107.2° |
| C3 | N4 | C14 | 120.8° | 121.3° |
| C16 | N4 | C14 | 131.1° | 131.6° |
| N4 | C16 | C11 | 105.4° | 107.0° |
| N4 | C16 | H8 | 127.3° | 126.5° |
| N4 | C14 | C7 | 118.4° | 120.6° |
| N4 | C14 | H7 | 120.8° | 119.7° |
| N17 | C5 | O21 | 119.4° | 120.0° |
| C5 | N17 | C10 | 122.6° | 120.0° |
| C5 | N17 | H9 | 118.7° | 120.0° |
| N6 | C11 | C16 | 110.7° | 108.3° |
| N6 | C11 | C23 | 122.9° | 125.9° |
| C14 | C7 | C19 | 120.9° | 120.4° |
| C14 | C7 | C10 | 121.9° | 119.3° |
| C7 | C14 | H7 | 120.8° | 119.6° |
| C19 | C7 | C10 | 117.3° | 120.4° |
| C7 | C19 | N20 | 177.9° | 180.0° |
| C7 | C10 | C8 | 118.9° | 118.8° |
| C7 | C10 | N17 | 117.2° | 120.6° |
| C8 | C10 | N17 | 123.9° | 120.6° |
| C10 | C8 | H1 | 121.6° | 120.2° |
| O22 | C9 | N18 | 113.8° | 120.0° |
| C9 | N18 | C26 | 118.2° | 121.0° |
| C9 | N18 | C27 | 119.7° | 121.0° |
| C10 | N17 | H9 | 118.7° | 120.0° |
| C16 | C11 | C23 | 126.2° | 125.8° |
| C11 | C16 | H8 | 127.3° | 126.5° |
| C11 | C23 | C30 | 117.8° | 120.1° |
| C11 | C23 | C31 | 120.0° | 120.1° |
| N13 | N12 | C25 | 124.4° | 125.9° |
| N12 | N13 | C15 | 107.4° | 109.1° |
| N12 | C25 | H10 | 109.5° | 109.4° |
| N12 | C25 | H11 | 109.5° | 109.5° |
| N12 | C25 | H12 | 109.5° | 109.4° |
| N13 | C15 | H2 | 124.8° | 125.7° |
| C26 | N18 | C27 | 122.1° | 118.0° |
| N18 | C26 | C29 | 111.6° | 108.4° |
| N18 | C26 | H3 | 109.0° | 109.7° |
| N18 | C26 | H4 | 109.0° | 109.7° |
| N18 | C27 | C28 | 99.2° | 108.4° |
| N18 | C27 | H13 | 112.0° | 109.6° |
| N18 | C27 | H14 | 112.0° | 109.7° |
| C30 | C23 | C31 | 121.7° | 119.7° |
| C23 | C30 | C32 | 118.8° | 119.9° |
| C23 | C30 | H17 | 120.6° | 120.0° |
| C23 | C31 | C33 | 117.6° | 119.9° |
| C23 | C31 | H18 | 121.2° | 120.0° |
| C29 | O24 | C28 | 117.1° | 114.2° |
| O24 | C29 | C26 | 110.8° | 109.2° |
| O24 | C29 | H15 | 109.1° | 109.5° |
| O24 | C29 | H16 | 109.1° | 109.5° |
| O24 | C28 | C27 | 104.6° | 109.3° |
| O24 | C28 | H5 | 110.6° | 109.5° |
| O24 | C28 | H6 | 110.7° | 109.5° |
| C29 | C26 | H3 | 109.0° | 109.6° |
| C29 | C26 | H4 | 108.9° | 109.7° |
| C26 | C29 | H15 | 109.2° | 109.5° |
| C26 | C29 | H16 | 109.1° | 109.5° |
| C27 | C28 | H5 | 110.7° | 109.5° |
| C27 | C28 | H6 | 110.7° | 109.6° |
| C28 | C27 | H13 | 112.0° | 109.8° |
| C28 | C27 | H14 | 112.0° | 109.7° |
| C30 | C32 | C34 | 120.3° | 120.1° |
| C32 | C30 | H17 | 120.6° | 120.1° |
| C30 | C32 | H19 | 119.9° | 120.0° |
| C31 | C33 | C34 | 121.7° | 120.1° |
| C33 | C31 | H18 | 121.2° | 120.1° |
| C31 | C33 | H20 | 119.2° | 120.0° |
| C32 | C34 | C33 | 119.6° | 120.2° |
| C34 | C32 | H19 | 119.8° | 119.9° |
| C32 | C34 | H21 | 120.2° | 119.8° |
| C34 | C33 | H20 | 119.1° | 119.9° |
| C33 | C34 | H21 | 120.2° | 119.9° |
| H3 | C26 | H4 | 109.5° | 109.7° |
| H5 | C28 | H6 | 109.5° | 109.5° |
| H10 | C25 | H11 | 109.5° | 109.5° |
| H10 | C25 | H12 | 109.5° | 109.5° |
| H11 | C25 | H12 | 109.4° | 109.5° |
| H13 | C27 | H14 | 109.5° | 109.7° |
| H15 | C29 | H16 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C9 | C15 | 178.6° | 179.7° |
| C1 | C2 | C5 | N12 | 179.0° | 179.9° |
| C1 | C2 | C5 | N17 | 33.0° | 173.0° |
| C1 | C2 | C5 | O21 | 149.6° | 6.7° |
| C2 | C1 | C9 | O22 | 42.8° | 47.7° |
| C2 | C1 | C9 | N18 | 139.7° | 132.3° |
| C1 | C2 | N12 | N13 | 0.4° | 0.0° |
| C1 | C2 | N12 | C25 | 179.8° | 179.8° |
| C2 | C1 | C15 | N13 | 0.8° | 0.4° |
| C2 | C1 | C15 | H2 | 179.2° | 180.0° |
| C9 | C1 | C2 | C5 | 0.6° | 0.0° |
| C9 | C1 | C2 | N12 | 178.6° | 180.0° |
| C1 | C9 | O22 | N18 | 177.7° | 180.0° |
| C9 | C1 | C15 | N13 | 178.1° | 179.9° |
| C1 | C9 | N18 | C26 | 178.4° | 174.0° |
| C1 | C9 | N18 | C27 | 4.3° | 6.1° |
| C9 | C1 | C15 | H2 | 1.9° | 0.2° |
| C15 | C1 | C2 | C5 | 179.4° | 179.7° |
| C15 | C1 | C2 | N12 | 0.2° | 0.2° |
| C15 | C1 | C9 | O22 | 135.9° | 132.6° |
| C15 | C1 | C9 | N18 | 41.6° | 47.4° |
| C1 | C15 | N13 | N12 | 1.0° | 0.4° |
| C1 | C15 | N13 | H2 | 180.0° | 179.7° |
| C2 | C5 | N17 | O21 | 177.4° | 179.7° |
| C2 | C5 | N17 | C10 | 178.8° | 175.3° |
| C5 | C2 | N12 | N13 | 178.8° | 179.9° |
| C5 | C2 | N12 | C25 | 1.1° | 0.3° |
| C2 | C5 | N17 | H9 | 1.2° | 4.7° |
| N12 | C2 | C5 | N17 | 146.0° | 7.0° |
| N12 | C2 | C5 | O21 | 31.4° | 173.2° |
| C2 | N12 | N13 | C25 | 179.9° | 179.8° |
| C2 | N12 | N13 | C15 | 0.9° | 0.2° |
| C2 | N12 | C25 | H10 | 179.9° | 82.7° |
| C2 | N12 | C25 | H11 | 60.1° | 37.3° |
| C2 | N12 | C25 | H12 | 59.9° | 157.3° |
| N6 | C3 | C8 | N4 | 179.7° | 179.8° |
| N6 | C3 | N4 | C16 | 2.8° | 0.0° |
| N6 | C3 | N4 | C14 | 178.4° | 179.6° |
| N6 | C3 | C8 | C10 | 179.9° | 180.0° |
| C3 | N6 | C11 | C16 | 0.4° | 0.4° |
| C3 | N6 | C11 | C23 | 175.4° | 180.0° |
| N6 | C3 | C8 | H1 | 0.1° | 0.1° |
| C8 | C3 | N4 | C16 | 177.5° | 179.8° |
| C8 | C3 | N4 | C14 | 1.9° | 0.6° |
| C8 | C3 | N6 | C11 | 178.8° | 180.0° |
| C3 | C8 | C10 | C7 | 0.5° | 0.1° |
| C3 | C8 | C10 | H1 | 180.0° | 179.9° |
| C3 | C8 | C10 | N17 | 180.0° | 180.0° |
| C3 | N4 | C16 | C14 | 175.0° | 179.6° |
| N4 | C3 | N6 | C11 | 1.5° | 0.3° |
| C3 | N4 | C14 | C7 | 2.6° | 0.6° |
| N4 | C3 | C8 | C10 | 0.2° | 0.2° |
| C3 | N4 | C16 | C11 | 2.9° | 0.2° |
| N4 | C3 | C8 | H1 | 179.8° | 179.7° |
| C3 | N4 | C14 | H7 | 177.4° | 179.5° |
| C3 | N4 | C16 | H8 | 177.1° | 180.0° |
| N4 | C16 | C11 | N6 | 2.1° | 0.4° |
| C16 | N4 | C14 | C7 | 177.1° | 179.9° |
| N4 | C16 | C11 | H8 | 180.0° | 179.8° |
| N4 | C16 | C11 | C23 | 176.9° | 180.0° |
| C16 | N4 | C14 | H7 | 3.0° | 0.0° |
| N4 | C14 | C7 | H7 | 180.0° | 179.9° |
| N4 | C14 | C7 | C19 | 179.3° | 180.0° |
| N4 | C14 | C7 | C10 | 1.9° | 0.3° |
| C14 | N4 | C16 | C11 | 177.9° | 179.3° |
| C14 | N4 | C16 | H8 | 2.1° | 0.4° |
| C5 | N17 | C10 | C7 | 169.7° | 60.8° |
| C5 | N17 | C10 | C8 | 10.8° | 119.2° |
| C5 | N17 | C10 | H9 | 180.0° | 179.9° |
| O21 | C5 | N17 | C10 | 1.4° | 4.4° |
| O21 | C5 | N17 | H9 | 178.6° | 175.6° |
| N6 | C11 | C16 | C23 | 174.8° | 179.6° |
| N6 | C11 | C23 | C30 | 10.1° | 0.0° |
| N6 | C11 | C23 | C31 | 177.9° | 179.8° |
| N6 | C11 | C16 | H8 | 177.9° | 179.8° |
| C14 | C7 | C19 | C10 | 178.8° | 179.7° |
| C14 | C7 | C10 | C8 | 0.3° | 0.0° |
| C14 | C7 | C10 | N17 | 179.2° | 180.0° |
| C14 | C7 | C19 | N20 | 146.6° | 47.4° |
| C19 | C7 | C10 | C8 | 179.1° | 179.7° |
| C19 | C7 | C10 | N17 | 0.4° | 0.3° |
| C19 | C7 | C14 | H7 | 0.6° | 0.1° |
| C7 | C10 | C8 | N17 | 179.5° | 180.0° |
| C10 | C7 | C19 | N20 | 34.6° | 132.9° |
| C7 | C10 | C8 | H1 | 179.5° | 179.9° |
| C10 | C7 | C14 | H7 | 178.1° | 179.8° |
| C7 | C10 | N17 | H9 | 10.3° | 119.2° |
| C8 | C10 | N17 | H9 | 169.2° | 60.7° |
| O22 | C9 | N18 | C26 | 0.7° | 6.0° |
| O22 | C9 | N18 | C27 | 178.0° | 173.9° |
| C9 | N18 | C26 | C27 | 177.2° | 179.9° |
| C9 | N18 | C26 | C29 | 136.3° | 129.4° |
| C9 | N18 | C27 | C28 | 118.1° | 129.4° |
| C9 | N18 | C26 | H3 | 103.3° | 9.7° |
| C9 | N18 | C26 | H4 | 16.0° | 110.8° |
| C9 | N18 | C27 | H13 | 0.2° | 9.6° |
| C9 | N18 | C27 | H14 | 123.6° | 110.8° |
| N17 | C10 | C8 | H1 | 0.0° | 0.1° |
| C16 | C11 | C23 | C30 | 164.2° | 179.5° |
| C16 | C11 | C23 | C31 | 7.9° | 0.7° |
| C11 | C23 | C30 | C31 | 171.9° | 179.7° |
| C11 | C23 | C30 | C32 | 176.9° | 180.0° |
| C11 | C23 | C31 | C33 | 177.2° | 180.0° |
| C23 | C11 | C16 | H8 | 3.1° | 0.3° |
| C11 | C23 | C30 | H17 | 3.1° | 0.0° |
| C11 | C23 | C31 | H18 | 2.8° | 0.1° |
| N12 | N13 | C15 | H2 | 179.0° | 180.0° |
| N13 | N12 | C25 | H10 | 0.0° | 97.0° |
| N13 | N12 | C25 | H11 | 120.0° | 143.0° |
| N13 | N12 | C25 | H12 | 120.0° | 23.0° |
| C25 | N12 | N13 | C15 | 179.2° | 180.0° |
| N12 | C25 | H10 | H11 | 120.0° | 120.0° |
| N12 | C25 | H10 | H12 | 120.0° | 120.0° |
| N12 | C25 | H11 | H12 | 119.9° | 120.0° |
| N18 | C26 | C29 | O24 | 28.8° | 52.3° |
| N18 | C26 | C29 | H3 | 120.3° | 119.7° |
| N18 | C26 | C29 | H4 | 120.3° | 119.8° |
| C26 | N18 | C27 | C28 | 59.0° | 50.5° |
| N18 | C26 | H3 | H4 | 119.0° | 120.5° |
| C26 | N18 | C27 | H13 | 177.3° | 170.3° |
| C26 | N18 | C27 | H14 | 59.2° | 69.2° |
| N18 | C26 | C29 | H15 | 91.4° | 67.6° |
| N18 | C26 | C29 | H16 | 149.0° | 172.3° |
| N18 | C27 | C28 | O24 | 67.2° | 52.3° |
| C27 | N18 | C26 | C29 | 40.9° | 50.5° |
| N18 | C27 | C28 | H13 | 118.3° | 119.7° |
| N18 | C27 | C28 | H14 | 118.3° | 119.7° |
| C27 | N18 | C26 | H3 | 79.5° | 170.2° |
| C27 | N18 | C26 | H4 | 161.2° | 69.3° |
| N18 | C27 | C28 | H5 | 173.5° | 67.7° |
| N18 | C27 | C28 | H6 | 52.0° | 172.3° |
| N18 | C27 | H13 | H14 | 124.8° | 120.5° |
| C23 | C30 | C32 | H17 | 180.0° | 180.0° |
| C30 | C23 | C31 | C33 | 5.5° | 0.3° |
| C23 | C30 | C32 | C34 | 1.6° | 0.0° |
| C30 | C23 | C31 | H18 | 174.5° | 179.7° |
| C23 | C30 | C32 | H19 | 178.4° | 179.9° |
| C31 | C23 | C30 | C32 | 5.0° | 0.3° |
| C23 | C31 | C33 | H18 | 180.0° | 179.9° |
| C23 | C31 | C33 | C34 | 2.7° | 0.0° |
| C31 | C23 | C30 | H17 | 175.0° | 179.8° |
| C23 | C31 | C33 | H20 | 177.3° | 180.0° |
| O24 | C29 | C26 | H15 | 120.2° | 119.9° |
| O24 | C29 | C26 | H16 | 120.2° | 119.9° |
| C29 | O24 | C28 | C27 | 71.7° | 62.6° |
| O24 | C29 | C26 | H3 | 91.5° | 172.0° |
| O24 | C29 | C26 | H4 | 149.1° | 67.5° |
| C29 | O24 | C28 | H5 | 169.0° | 57.4° |
| C29 | O24 | C28 | H6 | 47.5° | 177.4° |
| O24 | C29 | H15 | H16 | 119.4° | 120.1° |
| C28 | O24 | C29 | C26 | 49.1° | 62.6° |
| O24 | C28 | C27 | H5 | 119.2° | 120.0° |
| O24 | C28 | C27 | H6 | 119.2° | 120.0° |
| O24 | C28 | H5 | H6 | 122.2° | 120.1° |
| O24 | C28 | C27 | H13 | 174.5° | 172.0° |
| O24 | C28 | C27 | H14 | 51.1° | 67.4° |
| C28 | O24 | C29 | H15 | 71.1° | 57.4° |
| C28 | O24 | C29 | H16 | 169.3° | 177.5° |
| C29 | C26 | H3 | H4 | 119.0° | 120.5° |
| C26 | C29 | H15 | H16 | 119.4° | 120.1° |
| C27 | C28 | H5 | H6 | 122.2° | 120.1° |
| C28 | C27 | H13 | H14 | 124.8° | 120.6° |
| C30 | C32 | C34 | H19 | 180.0° | 180.0° |
| C30 | C32 | C34 | C33 | 1.1° | 0.3° |
| C30 | C32 | C34 | H21 | 179.0° | 180.0° |
| C31 | C33 | C34 | C32 | 0.5° | 0.3° |
| C31 | C33 | C34 | H20 | 180.0° | 180.0° |
| C31 | C33 | C34 | H21 | 179.5° | 180.0° |
| C32 | C34 | C33 | H21 | 180.0° | 179.7° |
| C34 | C32 | C30 | H17 | 178.4° | 180.0° |
| C32 | C34 | C33 | H20 | 179.5° | 179.7° |
| C34 | C33 | C31 | H18 | 177.3° | 180.0° |
| C33 | C34 | C32 | H19 | 178.9° | 179.8° |
| H3 | C26 | C29 | H15 | 148.3° | 52.1° |
| H3 | C26 | C29 | H16 | 28.6° | 68.0° |
| H4 | C26 | C29 | H15 | 28.9° | 172.6° |
| H4 | C26 | C29 | H16 | 90.7° | 52.4° |
| H5 | C28 | C27 | H13 | 55.3° | 52.1° |
| H5 | C28 | C27 | H14 | 68.1° | 172.6° |
| H6 | C28 | C27 | H13 | 66.3° | 68.0° |
| H6 | C28 | C27 | H14 | 170.3° | 52.6° |
| H10 | C25 | H11 | H12 | 120.0° | 120.0° |
| H17 | C30 | C32 | H19 | 1.6° | 0.0° |
| H18 | C31 | C33 | H20 | 2.7° | 0.1° |
| H19 | C32 | C34 | H21 | 1.0° | 0.0° |
| H20 | C33 | C34 | H21 | 0.4° | 0.0° |
