KTO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | N18 | sing | 1.46Å | 1.35Å | |
| N18 | C13 | sing | 1.46Å | 1.48Å | |
| N18 | C14 | sing | 1.46Å | 1.48Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| C14 | C10 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C12 | C16 | sing | 1.53Å | 1.53Å | |
| C10 | C16 | sing | 1.52Å | 1.54Å | |
| C11 | C17 | sing | 1.52Å | 1.53Å | |
| C15 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | O20 | doub | 1.21Å | 1.23Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| O19 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | N18 | C13 | 109.4° | 111.0° |
| O19 | N18 | C14 | 111.5° | 111.2° |
| N18 | O19 | H13 | 109.5° | 114.0° |
| C13 | N18 | C14 | 113.3° | 112.6° |
| N18 | C13 | C12 | 109.7° | 110.4° |
| N18 | C13 | C11 | 111.2° | 110.1° |
| N18 | C13 | H6 | 108.1° | 108.5° |
| N18 | C14 | C10 | 109.8° | 110.4° |
| N18 | C14 | C15 | 108.5° | 110.1° |
| N18 | C14 | H3 | 108.3° | 108.6° |
| C12 | C13 | C11 | 112.7° | 109.8° |
| C13 | C12 | C16 | 111.5° | 109.4° |
| C12 | C13 | H6 | 107.5° | 109.1° |
| C13 | C12 | H7 | 108.9° | 109.4° |
| C13 | C12 | H8 | 109.0° | 109.5° |
| C13 | C11 | C17 | 111.3° | 108.3° |
| C13 | C11 | H4 | 109.0° | 109.7° |
| C13 | C11 | H5 | 109.0° | 109.8° |
| C11 | C13 | H6 | 107.4° | 109.0° |
| C10 | C14 | C15 | 114.6° | 109.8° |
| C14 | C10 | C16 | 113.3° | 109.5° |
| C10 | C14 | H3 | 107.7° | 109.0° |
| C14 | C10 | H11 | 108.5° | 109.4° |
| C14 | C10 | H12 | 108.5° | 109.5° |
| C14 | C15 | C17 | 111.2° | 108.3° |
| C14 | C15 | H1 | 109.1° | 109.7° |
| C14 | C15 | H2 | 109.0° | 109.7° |
| C15 | C14 | H3 | 107.8° | 109.0° |
| C12 | C16 | C10 | 114.1° | 108.6° |
| C16 | C12 | H7 | 109.0° | 109.4° |
| C16 | C12 | H8 | 109.0° | 109.5° |
| C12 | C16 | H9 | 108.3° | 109.6° |
| C12 | C16 | H10 | 108.3° | 109.6° |
| C10 | C16 | H9 | 108.3° | 109.9° |
| C10 | C16 | H10 | 108.3° | 109.6° |
| C16 | C10 | H11 | 108.5° | 109.6° |
| C16 | C10 | H12 | 108.5° | 109.2° |
| C11 | C17 | C15 | 122.1° | 117.6° |
| C11 | C17 | O20 | 119.9° | 121.2° |
| C17 | C11 | H4 | 109.0° | 109.7° |
| C17 | C11 | H5 | 109.0° | 109.7° |
| C15 | C17 | O20 | 117.9° | 121.2° |
| C17 | C15 | H1 | 109.0° | 109.7° |
| C17 | C15 | H2 | 109.0° | 109.6° |
| H1 | C15 | H2 | 109.4° | 109.8° |
| H4 | C11 | H5 | 109.5° | 109.7° |
| H7 | C12 | H8 | 109.4° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.6° |
| H11 | C10 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | N18 | C13 | C14 | 125.0° | 125.5° |
| O19 | N18 | C13 | C12 | 172.1° | 176.4° |
| O19 | N18 | C13 | C11 | 62.6° | 62.2° |
| O19 | N18 | C14 | C10 | 176.4° | 176.6° |
| O19 | N18 | C14 | C15 | 57.7° | 62.1° |
| O19 | N18 | C14 | H3 | 59.1° | 57.1° |
| O19 | N18 | C13 | H6 | 55.1° | 57.0° |
| N18 | C13 | C12 | C11 | 124.5° | 121.6° |
| N18 | C13 | C12 | H6 | 117.3° | 119.1° |
| N18 | C13 | C11 | H6 | 118.1° | 118.8° |
| C13 | N18 | C14 | C10 | 59.7° | 58.1° |
| C13 | N18 | C14 | C15 | 66.2° | 63.2° |
| N18 | C13 | C12 | C16 | 54.3° | 57.9° |
| N18 | C13 | C11 | C17 | 40.8° | 53.0° |
| C13 | N18 | C14 | H3 | 177.0° | 177.5° |
| N18 | C13 | C11 | H4 | 79.5° | 172.7° |
| N18 | C13 | C11 | H5 | 161.0° | 66.7° |
| N18 | C13 | C12 | H7 | 174.6° | 177.8° |
| N18 | C13 | C12 | H8 | 66.1° | 62.1° |
| C13 | N18 | O19 | H13 | 180.0° | 180.0° |
| C14 | N18 | C13 | C12 | 62.9° | 58.1° |
| C14 | N18 | C13 | C11 | 62.4° | 63.3° |
| N18 | C14 | C10 | C15 | 122.4° | 121.5° |
| N18 | C14 | C10 | H3 | 117.7° | 119.2° |
| N18 | C14 | C15 | H3 | 117.1° | 119.0° |
| N18 | C14 | C10 | C16 | 48.9° | 58.1° |
| N18 | C14 | C15 | C17 | 49.0° | 52.8° |
| N18 | C14 | C15 | H1 | 169.3° | 66.9° |
| N18 | C14 | C15 | H2 | 71.2° | 172.5° |
| C14 | N18 | C13 | H6 | 179.8° | 177.5° |
| N18 | C14 | C10 | H11 | 71.6° | 62.1° |
| N18 | C14 | C10 | H12 | 169.5° | 177.8° |
| C14 | N18 | O19 | H13 | 54.0° | 53.7° |
| C12 | C13 | C11 | H6 | 118.3° | 119.4° |
| C13 | C12 | C16 | H7 | 120.3° | 119.9° |
| C13 | C12 | C16 | H8 | 120.3° | 120.1° |
| C13 | C12 | C16 | C10 | 46.4° | 58.7° |
| C12 | C13 | C11 | C17 | 82.9° | 68.7° |
| C12 | C13 | C11 | H4 | 156.8° | 51.0° |
| C12 | C13 | C11 | H5 | 37.4° | 171.5° |
| C13 | C12 | H7 | H8 | 119.0° | 120.0° |
| C13 | C12 | C16 | H9 | 74.3° | 61.3° |
| C13 | C12 | C16 | H10 | 167.1° | 178.4° |
| C11 | C13 | C12 | C16 | 70.2° | 63.6° |
| C13 | C11 | C17 | H4 | 120.3° | 119.7° |
| C13 | C11 | C17 | H5 | 120.3° | 119.8° |
| C13 | C11 | C17 | C15 | 30.3° | 49.4° |
| C13 | C11 | C17 | O20 | 148.1° | 130.3° |
| C13 | C11 | H4 | H5 | 119.2° | 120.6° |
| C11 | C13 | C12 | H7 | 50.1° | 56.3° |
| C11 | C13 | C12 | H8 | 169.4° | 176.3° |
| C10 | C14 | C15 | H3 | 119.8° | 119.3° |
| C14 | C10 | C16 | C12 | 44.2° | 58.8° |
| C14 | C10 | C16 | H11 | 120.6° | 120.1° |
| C14 | C10 | C16 | H12 | 120.6° | 119.9° |
| C10 | C14 | C15 | C17 | 74.0° | 68.8° |
| C10 | C14 | C15 | H1 | 46.3° | 171.5° |
| C10 | C14 | C15 | H2 | 165.7° | 50.8° |
| C14 | C10 | C16 | H9 | 76.5° | 61.1° |
| C14 | C10 | C16 | H10 | 164.8° | 178.4° |
| C14 | C10 | H11 | H12 | 118.3° | 120.1° |
| C15 | C14 | C10 | C16 | 73.4° | 63.4° |
| C14 | C15 | C17 | C11 | 34.9° | 49.3° |
| C14 | C15 | C17 | H1 | 120.3° | 119.7° |
| C14 | C15 | C17 | H2 | 120.3° | 119.7° |
| C14 | C15 | C17 | O20 | 143.6° | 130.4° |
| C14 | C15 | H1 | H2 | 119.2° | 120.6° |
| C15 | C14 | C10 | H11 | 166.0° | 176.4° |
| C15 | C14 | C10 | H12 | 47.1° | 56.3° |
| C12 | C16 | C10 | H9 | 120.7° | 119.9° |
| C12 | C16 | C10 | H10 | 120.7° | 119.7° |
| C16 | C12 | C13 | H6 | 171.5° | 177.0° |
| C16 | C12 | H7 | H8 | 119.1° | 120.1° |
| C12 | C16 | H9 | H10 | 117.9° | 120.3° |
| C12 | C16 | C10 | H11 | 76.4° | 61.3° |
| C12 | C16 | C10 | H12 | 164.7° | 178.7° |
| C16 | C10 | C14 | H3 | 166.7° | 177.3° |
| C10 | C16 | C12 | H7 | 166.7° | 178.6° |
| C10 | C16 | C12 | H8 | 73.9° | 61.3° |
| C10 | C16 | H9 | H10 | 117.9° | 120.4° |
| C16 | C10 | H11 | H12 | 118.2° | 119.8° |
| C11 | C17 | C15 | O20 | 178.4° | 179.7° |
| C11 | C17 | C15 | H1 | 155.2° | 70.4° |
| C11 | C17 | C15 | H2 | 85.4° | 169.0° |
| C17 | C11 | H4 | H5 | 119.1° | 120.5° |
| C17 | C11 | C13 | H6 | 158.9° | 171.8° |
| C17 | C15 | H1 | H2 | 119.2° | 120.5° |
| C17 | C15 | C14 | H3 | 166.2° | 171.8° |
| C15 | C17 | C11 | H4 | 90.0° | 169.1° |
| C15 | C17 | C11 | H5 | 150.6° | 70.4° |
| O20 | C17 | C15 | H1 | 23.2° | 110.0° |
| O20 | C17 | C15 | H2 | 96.2° | 10.6° |
| O20 | C17 | C11 | H4 | 91.6° | 10.6° |
| O20 | C17 | C11 | H5 | 27.8° | 109.9° |
| H1 | C15 | C14 | H3 | 73.6° | 52.1° |
| H2 | C15 | C14 | H3 | 45.9° | 68.5° |
| H3 | C14 | C10 | H11 | 46.1° | 57.1° |
| H3 | C14 | C10 | H12 | 72.8° | 63.0° |
| H4 | C11 | C13 | H6 | 38.6° | 68.5° |
| H5 | C11 | C13 | H6 | 80.9° | 52.1° |
| H6 | C13 | C12 | H7 | 68.1° | 63.1° |
| H6 | C13 | C12 | H8 | 51.2° | 56.9° |
| H7 | C12 | C16 | H9 | 46.1° | 58.6° |
| H7 | C12 | C16 | H10 | 72.6° | 61.7° |
| H8 | C12 | C16 | H9 | 165.4° | 178.6° |
| H8 | C12 | C16 | H10 | 46.8° | 58.3° |
| H9 | C16 | C10 | H11 | 162.9° | 178.8° |
| H9 | C16 | C10 | H12 | 44.1° | 58.8° |
| H10 | C16 | C10 | H11 | 44.2° | 58.3° |
| H10 | C16 | C10 | H12 | 74.6° | 61.7° |
