NTK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | O21 | doub | 1.21Å | 1.23Å | |
| C11 | O06 | sing | 1.34Å | 1.46Å | |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C04 | O06 | sing | 1.45Å | 1.43Å | |
| C04 | C01 | sing | 1.53Å | 1.53Å | |
| C15 | O19 | doub | 1.21Å | 1.22Å | |
| C15 | O02 | sing | 1.34Å | 1.45Å | |
| C01 | O02 | sing | 1.45Å | 1.43Å | |
| C01 | C03 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C03 | O05 | sing | 1.45Å | 1.43Å | |
| O05 | C07 | sing | 1.34Å | 1.46Å | |
| C07 | O20 | doub | 1.21Å | 1.23Å | |
| C07 | C08 | sing | 1.51Å | 1.51Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C09 | C10 | sing | 1.53Å | 1.51Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 113.2° | 109.5° |
| C14 | C13 | H15 | 108.5° | 109.4° |
| C14 | C13 | H16 | 108.5° | 109.5° |
| C13 | C14 | H17 | 109.5° | 109.5° |
| C13 | C14 | H18 | 109.5° | 109.4° |
| C13 | C14 | H19 | 109.5° | 109.5° |
| C13 | C12 | C11 | 107.4° | 109.5° |
| C13 | C12 | H13 | 110.0° | 109.5° |
| C13 | C12 | H14 | 110.0° | 109.5° |
| C12 | C13 | H15 | 108.5° | 109.4° |
| C12 | C13 | H16 | 108.5° | 109.5° |
| C12 | C11 | O21 | 120.7° | 120.0° |
| C12 | C11 | O06 | 119.1° | 120.0° |
| C11 | C12 | H13 | 110.0° | 109.5° |
| C11 | C12 | H14 | 110.0° | 109.5° |
| O21 | C11 | O06 | 120.1° | 120.0° |
| C11 | O06 | C04 | 120.7° | 116.9° |
| C15 | C16 | C17 | 110.4° | 109.5° |
| C16 | C15 | O19 | 120.9° | 120.0° |
| C16 | C15 | O02 | 120.6° | 120.0° |
| C15 | C16 | H20 | 109.2° | 109.5° |
| C15 | C16 | H21 | 109.2° | 109.5° |
| C16 | C17 | C18 | 110.4° | 109.5° |
| C17 | C16 | H20 | 109.2° | 109.5° |
| C17 | C16 | H21 | 109.2° | 109.5° |
| C16 | C17 | H22 | 109.2° | 109.5° |
| C16 | C17 | H23 | 109.2° | 109.5° |
| O06 | C04 | C01 | 111.1° | 109.4° |
| O06 | C04 | H4 | 109.0° | 109.5° |
| O06 | C04 | H5 | 109.0° | 109.5° |
| C04 | C01 | O02 | 108.9° | 109.5° |
| C04 | C01 | C03 | 110.1° | 109.5° |
| C04 | C01 | H1 | 108.7° | 109.5° |
| C01 | C04 | H4 | 109.0° | 109.4° |
| C01 | C04 | H5 | 109.0° | 109.4° |
| O19 | C15 | O02 | 118.6° | 120.0° |
| C15 | O02 | C01 | 110.3° | 117.0° |
| O02 | C01 | C03 | 110.4° | 109.4° |
| O02 | C01 | H1 | 110.0° | 109.4° |
| C01 | C03 | O05 | 111.7° | 109.5° |
| C03 | C01 | H1 | 108.7° | 109.5° |
| C01 | C03 | H2 | 108.9° | 109.5° |
| C01 | C03 | H3 | 108.9° | 109.5° |
| C18 | C17 | H22 | 109.3° | 109.5° |
| C18 | C17 | H23 | 109.3° | 109.4° |
| C17 | C18 | H24 | 109.5° | 109.4° |
| C17 | C18 | H25 | 109.5° | 109.5° |
| C17 | C18 | H26 | 109.5° | 109.5° |
| C03 | O05 | C07 | 120.6° | 117.0° |
| O05 | C03 | H2 | 108.9° | 109.5° |
| O05 | C03 | H3 | 108.9° | 109.4° |
| O05 | C07 | O20 | 119.6° | 120.0° |
| O05 | C07 | C08 | 120.5° | 120.0° |
| O20 | C07 | C08 | 119.9° | 120.0° |
| C07 | C08 | C09 | 108.4° | 109.5° |
| C07 | C08 | H6 | 109.7° | 109.4° |
| C07 | C08 | H7 | 109.7° | 109.4° |
| C08 | C09 | C10 | 112.7° | 109.4° |
| C09 | C08 | H6 | 109.7° | 109.5° |
| C09 | C08 | H7 | 109.7° | 109.5° |
| C08 | C09 | H8 | 108.6° | 109.4° |
| C08 | C09 | H9 | 108.6° | 109.5° |
| C10 | C09 | H8 | 108.7° | 109.5° |
| C10 | C09 | H9 | 108.7° | 109.5° |
| C09 | C10 | H10 | 109.5° | 109.5° |
| C09 | C10 | H11 | 109.5° | 109.5° |
| C09 | C10 | H12 | 109.5° | 109.5° |
| H2 | C03 | H3 | 109.5° | 109.4° |
| H4 | C04 | H5 | 109.5° | 109.5° |
| H6 | C08 | H7 | 109.5° | 109.5° |
| H8 | C09 | H9 | 109.4° | 109.5° |
| H10 | C10 | H11 | 109.4° | 109.5° |
| H10 | C10 | H12 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.4° |
| H15 | C13 | H16 | 109.4° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| H17 | C14 | H19 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.5° |
| H22 | C17 | H23 | 109.5° | 109.4° |
| H24 | C18 | H25 | 109.5° | 109.4° |
| H24 | C18 | H26 | 109.4° | 109.5° |
| H25 | C18 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H15 | 120.6° | 119.9° |
| C14 | C13 | C12 | H16 | 120.6° | 120.0° |
| C14 | C13 | C12 | C11 | 143.2° | 180.0° |
| C14 | C13 | C12 | H13 | 97.2° | 60.0° |
| C14 | C13 | C12 | H14 | 23.5° | 60.0° |
| C14 | C13 | H15 | H16 | 118.3° | 120.0° |
| C13 | C14 | H17 | H18 | 120.0° | 120.0° |
| C13 | C14 | H17 | H19 | 120.0° | 120.0° |
| C13 | C14 | H18 | H19 | 120.0° | 120.0° |
| C13 | C12 | C11 | H13 | 119.7° | 120.0° |
| C13 | C12 | C11 | H14 | 119.7° | 120.1° |
| C13 | C12 | C11 | O21 | 46.6° | 0.0° |
| C13 | C12 | C11 | O06 | 132.9° | 179.9° |
| C13 | C12 | H13 | H14 | 121.0° | 120.1° |
| C12 | C13 | H15 | H16 | 118.3° | 120.1° |
| C12 | C13 | C14 | H17 | 180.0° | 60.0° |
| C12 | C13 | C14 | H18 | 60.0° | 60.0° |
| C12 | C13 | C14 | H19 | 60.0° | 180.0° |
| C12 | C11 | O21 | O06 | 179.5° | 180.0° |
| C12 | C11 | O06 | C04 | 14.6° | 180.0° |
| C11 | C12 | H13 | H14 | 120.9° | 120.0° |
| C11 | C12 | C13 | H15 | 22.6° | 60.1° |
| C11 | C12 | C13 | H16 | 96.3° | 60.0° |
| O21 | C11 | O06 | C04 | 165.9° | 0.0° |
| O21 | C11 | C12 | H13 | 73.1° | 120.0° |
| O21 | C11 | C12 | H14 | 166.3° | 120.0° |
| C11 | O06 | C04 | C01 | 108.5° | 180.0° |
| C11 | O06 | C04 | H4 | 131.3° | 60.0° |
| C11 | O06 | C04 | H5 | 11.7° | 60.1° |
| O06 | C11 | C12 | H13 | 107.4° | 59.9° |
| O06 | C11 | C12 | H14 | 13.2° | 60.0° |
| C15 | C16 | C17 | H20 | 120.1° | 120.0° |
| C15 | C16 | C17 | H21 | 120.1° | 120.0° |
| C16 | C15 | O19 | O02 | 179.4° | 180.0° |
| C16 | C15 | O02 | C01 | 138.4° | 180.0° |
| C15 | C16 | C17 | C18 | 79.0° | 180.0° |
| C15 | C16 | H20 | H21 | 119.6° | 120.0° |
| C15 | C16 | C17 | H22 | 160.9° | 60.0° |
| C15 | C16 | C17 | H23 | 41.2° | 60.0° |
| C17 | C16 | C15 | O19 | 77.9° | 0.0° |
| C17 | C16 | C15 | O02 | 102.7° | 180.0° |
| C16 | C17 | C18 | H22 | 120.1° | 120.1° |
| C16 | C17 | C18 | H23 | 120.1° | 120.0° |
| C17 | C16 | H20 | H21 | 119.6° | 120.0° |
| C16 | C17 | H22 | H23 | 119.6° | 120.0° |
| C16 | C17 | C18 | H24 | 180.0° | 60.1° |
| C16 | C17 | C18 | H25 | 60.0° | 180.0° |
| C16 | C17 | C18 | H26 | 60.0° | 59.9° |
| O06 | C04 | C01 | H4 | 120.2° | 120.0° |
| O06 | C04 | C01 | H5 | 120.2° | 120.0° |
| O06 | C04 | C01 | O02 | 9.3° | 65.0° |
| O06 | C04 | C01 | C03 | 111.9° | 175.0° |
| O06 | C04 | C01 | H1 | 129.1° | 55.0° |
| O06 | C04 | H4 | H5 | 119.2° | 120.1° |
| C04 | C01 | O02 | C15 | 136.9° | 90.0° |
| C04 | C01 | O02 | C03 | 121.0° | 120.0° |
| C04 | C01 | O02 | H1 | 119.0° | 120.0° |
| C04 | C01 | C03 | H1 | 119.0° | 120.1° |
| C04 | C01 | C03 | O05 | 158.8° | 175.0° |
| C04 | C01 | C03 | H2 | 80.8° | 64.9° |
| C04 | C01 | C03 | H3 | 38.5° | 55.0° |
| C01 | C04 | H4 | H5 | 119.3° | 120.0° |
| O19 | C15 | O02 | C01 | 40.9° | 0.0° |
| O19 | C15 | C16 | H20 | 42.2° | 120.0° |
| O19 | C15 | C16 | H21 | 162.0° | 120.0° |
| C15 | O02 | C01 | C03 | 102.1° | 150.0° |
| C15 | O02 | C01 | H1 | 17.8° | 30.0° |
| O02 | C15 | C16 | H20 | 137.1° | 60.1° |
| O02 | C15 | C16 | H21 | 17.4° | 60.0° |
| O02 | C01 | C03 | H1 | 120.8° | 120.0° |
| O02 | C01 | C03 | O05 | 80.9° | 65.0° |
| O02 | C01 | C03 | H2 | 39.4° | 55.0° |
| O02 | C01 | C03 | H3 | 158.8° | 175.0° |
| O02 | C01 | C04 | H4 | 129.5° | 175.0° |
| O02 | C01 | C04 | H5 | 111.0° | 55.0° |
| C01 | C03 | O05 | H2 | 120.3° | 120.1° |
| C01 | C03 | O05 | H3 | 120.3° | 120.0° |
| C01 | C03 | O05 | C07 | 149.1° | 180.0° |
| C01 | C03 | H2 | H3 | 119.0° | 120.0° |
| C03 | C01 | C04 | H4 | 8.3° | 55.0° |
| C03 | C01 | C04 | H5 | 127.8° | 65.0° |
| C18 | C17 | C16 | H20 | 41.1° | 60.0° |
| C18 | C17 | C16 | H21 | 160.9° | 60.0° |
| C18 | C17 | H22 | H23 | 119.6° | 120.0° |
| C17 | C18 | H24 | H25 | 120.0° | 119.9° |
| C17 | C18 | H24 | H26 | 120.0° | 120.0° |
| C17 | C18 | H25 | H26 | 120.0° | 120.0° |
| C03 | O05 | C07 | O20 | 128.0° | 0.0° |
| C03 | O05 | C07 | C08 | 52.1° | 180.0° |
| O05 | C03 | C01 | H1 | 39.9° | 54.9° |
| O05 | C03 | H2 | H3 | 119.0° | 120.0° |
| O05 | C07 | O20 | C08 | 179.9° | 180.0° |
| O05 | C07 | C08 | C09 | 166.7° | 180.0° |
| C07 | O05 | C03 | H2 | 28.8° | 60.0° |
| C07 | O05 | C03 | H3 | 90.6° | 60.0° |
| O05 | C07 | C08 | H6 | 46.9° | 60.0° |
| O05 | C07 | C08 | H7 | 73.5° | 60.0° |
| O20 | C07 | C08 | C09 | 13.4° | 0.0° |
| O20 | C07 | C08 | H6 | 133.3° | 120.0° |
| O20 | C07 | C08 | H7 | 106.4° | 120.0° |
| C07 | C08 | C09 | H6 | 119.8° | 119.9° |
| C07 | C08 | C09 | H7 | 119.8° | 120.0° |
| C07 | C08 | C09 | C10 | 174.7° | 180.0° |
| C07 | C08 | H6 | H7 | 120.5° | 120.0° |
| C07 | C08 | C09 | H8 | 54.2° | 60.0° |
| C07 | C08 | C09 | H9 | 64.8° | 60.0° |
| C08 | C09 | C10 | H8 | 120.5° | 119.9° |
| C08 | C09 | C10 | H9 | 120.5° | 120.0° |
| C09 | C08 | H6 | H7 | 120.5° | 120.1° |
| C08 | C09 | H8 | H9 | 118.5° | 120.0° |
| C08 | C09 | C10 | H10 | 180.0° | 60.0° |
| C08 | C09 | C10 | H11 | 60.0° | 180.0° |
| C08 | C09 | C10 | H12 | 60.0° | 60.0° |
| C10 | C09 | C08 | H6 | 65.5° | 60.1° |
| C10 | C09 | C08 | H7 | 54.9° | 60.0° |
| C10 | C09 | H8 | H9 | 118.5° | 120.0° |
| C09 | C10 | H10 | H11 | 120.0° | 120.0° |
| C09 | C10 | H10 | H12 | 120.0° | 120.0° |
| C09 | C10 | H11 | H12 | 120.0° | 120.0° |
| H1 | C01 | C03 | H2 | 160.2° | 175.0° |
| H1 | C01 | C03 | H3 | 80.5° | 65.0° |
| H1 | C01 | C04 | H4 | 110.6° | 65.0° |
| H1 | C01 | C04 | H5 | 8.9° | 174.9° |
| H6 | C08 | C09 | H8 | 174.0° | 180.0° |
| H6 | C08 | C09 | H9 | 55.0° | 59.9° |
| H7 | C08 | C09 | H8 | 65.6° | 59.9° |
| H7 | C08 | C09 | H9 | 175.4° | 180.0° |
| H8 | C09 | C10 | H10 | 59.5° | 60.0° |
| H8 | C09 | C10 | H11 | 179.5° | 60.0° |
| H8 | C09 | C10 | H12 | 60.5° | 180.0° |
| H9 | C09 | C10 | H10 | 59.5° | 180.0° |
| H9 | C09 | C10 | H11 | 60.5° | 60.0° |
| H9 | C09 | C10 | H12 | 179.5° | 60.0° |
| H10 | C10 | H11 | H12 | 120.0° | 120.0° |
| H13 | C12 | C13 | H15 | 142.3° | 179.9° |
| H13 | C12 | C13 | H16 | 23.4° | 60.0° |
| H14 | C12 | C13 | H15 | 97.1° | 59.9° |
| H14 | C12 | C13 | H16 | 144.1° | NaN° |
| H15 | C13 | C14 | H17 | 59.4° | 180.0° |
| H15 | C13 | C14 | H18 | 60.6° | 59.9° |
| H15 | C13 | C14 | H19 | 179.4° | 60.0° |
| H16 | C13 | C14 | H17 | 59.4° | 60.0° |
| H16 | C13 | C14 | H18 | 179.4° | 179.9° |
| H16 | C13 | C14 | H19 | 60.6° | 60.0° |
| H17 | C14 | H18 | H19 | 120.0° | 120.0° |
| H20 | C16 | C17 | H22 | 79.0° | 180.0° |
| H20 | C16 | C17 | H23 | 161.3° | 60.0° |
| H21 | C16 | C17 | H22 | 40.7° | 60.0° |
| H21 | C16 | C17 | H23 | 79.0° | 180.0° |
| H22 | C17 | C18 | H24 | 59.8° | 60.0° |
| H22 | C17 | C18 | H25 | 179.9° | 59.9° |
| H22 | C17 | C18 | H26 | 60.1° | NaN° |
| H23 | C17 | C18 | H24 | 59.9° | 180.0° |
| H23 | C17 | C18 | H25 | 60.2° | 60.0° |
| H23 | C17 | C18 | H26 | 179.9° | 60.0° |
| H24 | C18 | H25 | H26 | 120.0° | 120.0° |
