M69
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.55Å | |
| C01 | C03 | sing | 1.53Å | 1.51Å | |
| C01 | C04 | sing | 1.53Å | 1.56Å | |
| C02 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C06 | sing | 1.38Å | 1.42Å | Aromatic |
| C03 | C07 | sing | 1.52Å | 1.49Å | |
| C04 | C08 | sing | 1.52Å | 1.49Å | |
| C05 | C09 | sing | 1.38Å | 1.41Å | Aromatic |
| C06 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C11 | sing | 1.48Å | 1.46Å | |
| C07 | O12 | doub | 1.21Å | 1.23Å | |
| C08 | C11 | sing | 1.48Å | 1.43Å | |
| C08 | O13 | doub | 1.21Å | 1.25Å | |
| C09 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C15 | doub | 1.38Å | 1.39Å | |
| C14 | CL16 | sing | 1.74Å | 1.77Å | |
| C15 | O17 | sing | 1.34Å | 1.34Å | |
| C01 | H23 | sing | 1.09Å | 1.10Å | |
| C04 | H27 | sing | 1.09Å | 1.10Å | |
| C04 | H26 | sing | 1.09Å | 1.10Å | |
| C05 | H28 | sing | 1.08Å | 1.08Å | |
| C06 | H29 | sing | 1.08Å | 1.08Å | |
| C10 | H31 | sing | 1.08Å | 1.08Å | |
| C15 | H32 | sing | 1.08Å | 1.08Å | |
| C03 | H24 | sing | 1.09Å | 1.10Å | |
| C03 | H25 | sing | 1.09Å | 1.10Å | |
| C09 | H30 | sing | 1.08Å | 1.08Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C03 | 108.8° | 109.4° |
| C02 | C01 | C04 | 108.3° | 109.4° |
| C01 | C02 | C05 | 117.8° | 120.0° |
| C01 | C02 | C06 | 123.6° | 120.0° |
| C02 | C01 | H23 | 109.4° | 109.3° |
| C03 | C01 | C04 | 110.8° | 110.0° |
| C01 | C03 | C07 | 110.4° | 108.9° |
| C03 | C01 | H23 | 110.1° | 109.4° |
| C01 | C03 | H24 | 109.2° | 109.5° |
| C01 | C03 | H25 | 109.3° | 109.6° |
| C01 | C04 | C08 | 114.7° | 108.9° |
| C04 | C01 | H23 | 109.4° | 109.3° |
| C01 | C04 | H27 | 108.2° | 109.6° |
| C01 | C04 | H26 | 108.1° | 109.6° |
| C05 | C02 | C06 | 118.5° | 120.0° |
| C02 | C05 | C09 | 122.7° | 120.0° |
| C02 | C05 | H28 | 118.6° | 120.0° |
| C02 | C06 | C10 | 121.2° | 120.0° |
| C02 | C06 | H29 | 119.4° | 120.0° |
| C03 | C07 | C11 | 120.5° | 116.5° |
| C03 | C07 | O12 | 115.5° | 121.8° |
| C07 | C03 | H24 | 109.2° | 109.6° |
| C07 | C03 | H25 | 109.2° | 109.6° |
| C04 | C08 | C11 | 120.7° | 116.5° |
| C04 | C08 | O13 | 119.0° | 121.7° |
| C08 | C04 | H27 | 108.1° | 109.6° |
| C08 | C04 | H26 | 108.2° | 109.6° |
| C05 | C09 | C14 | 117.1° | 120.0° |
| C09 | C05 | H28 | 118.7° | 120.0° |
| C05 | C09 | H30 | 121.4° | 120.0° |
| C06 | C10 | C14 | 119.0° | 120.0° |
| C10 | C06 | H29 | 119.4° | 120.0° |
| C06 | C10 | H31 | 120.5° | 120.0° |
| C11 | C07 | O12 | 124.0° | 121.7° |
| C07 | C11 | C08 | 118.8° | 115.1° |
| C07 | C11 | C15 | 125.2° | 122.4° |
| C11 | C08 | O13 | 120.3° | 121.7° |
| C08 | C11 | C15 | 115.9° | 122.4° |
| C09 | C14 | C10 | 121.4° | 120.0° |
| C09 | C14 | CL16 | 124.4° | 120.0° |
| C14 | C09 | H30 | 121.5° | 120.0° |
| C10 | C14 | CL16 | 114.2° | 120.0° |
| C14 | C10 | H31 | 120.5° | 120.0° |
| C11 | C15 | O17 | 124.4° | 120.0° |
| C11 | C15 | H32 | 117.8° | 120.0° |
| O17 | C15 | H32 | 117.8° | 120.0° |
| C15 | O17 | H17 | 109.5° | 117.0° |
| H27 | C04 | H26 | 109.5° | 109.7° |
| H24 | C03 | H25 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C03 | C04 | 119.0° | 120.2° |
| C02 | C01 | C03 | H23 | 119.9° | 119.7° |
| C02 | C01 | C04 | H23 | 119.2° | 119.7° |
| C01 | C02 | C05 | C06 | 175.4° | 179.7° |
| C02 | C01 | C03 | C07 | 175.1° | 179.5° |
| C02 | C01 | C04 | C08 | 163.1° | 179.5° |
| C01 | C02 | C05 | C09 | 175.3° | 180.0° |
| C01 | C02 | C06 | C10 | 175.1° | 180.0° |
| C02 | C01 | C04 | H27 | 76.1° | 59.7° |
| C02 | C01 | C04 | H26 | 42.4° | 60.7° |
| C01 | C02 | C05 | H28 | 4.7° | 0.1° |
| C01 | C02 | C06 | H29 | 4.9° | 0.0° |
| C02 | C01 | C03 | H24 | 54.9° | 60.7° |
| C02 | C01 | C03 | H25 | 64.8° | 59.7° |
| C03 | C01 | C04 | H23 | 121.5° | 120.1° |
| C03 | C01 | C02 | C05 | 113.9° | 119.9° |
| C03 | C01 | C02 | C06 | 70.9° | 59.7° |
| C01 | C03 | C07 | H24 | 120.1° | 119.8° |
| C01 | C03 | C07 | H25 | 120.2° | 119.9° |
| C03 | C01 | C04 | C08 | 43.8° | 60.3° |
| C01 | C03 | C07 | C11 | 37.5° | 49.6° |
| C01 | C03 | C07 | O12 | 141.3° | 130.5° |
| C03 | C01 | C04 | H27 | 164.6° | 179.9° |
| C03 | C01 | C04 | H26 | 76.9° | 59.5° |
| C01 | C03 | H24 | H25 | 119.6° | 120.3° |
| C04 | C01 | C02 | C05 | 125.5° | 119.5° |
| C04 | C01 | C02 | C06 | 49.7° | 60.9° |
| C04 | C01 | C03 | C07 | 56.1° | 60.3° |
| C01 | C04 | C08 | H27 | 120.8° | 119.8° |
| C01 | C04 | C08 | H26 | 120.8° | 119.8° |
| C01 | C04 | C08 | C11 | 10.0° | 49.6° |
| C01 | C04 | C08 | O13 | 170.3° | 130.4° |
| C01 | C04 | H27 | H26 | 117.6° | 120.3° |
| C04 | C01 | C03 | H24 | 64.1° | 59.5° |
| C04 | C01 | C03 | H25 | 176.2° | 179.9° |
| C02 | C05 | C09 | H28 | 180.0° | 179.9° |
| C05 | C02 | C06 | C10 | 0.0° | 0.3° |
| C02 | C05 | C09 | C14 | 1.4° | 0.1° |
| C05 | C02 | C01 | H23 | 6.4° | 0.2° |
| C05 | C02 | C06 | H29 | 180.0° | 179.7° |
| C02 | C05 | C09 | H30 | 178.6° | 179.9° |
| C06 | C02 | C05 | C09 | 0.1° | 0.3° |
| C02 | C06 | C10 | H29 | 180.0° | 180.0° |
| C02 | C06 | C10 | C14 | 1.2° | 0.1° |
| C06 | C02 | C01 | H23 | 168.8° | 179.5° |
| C06 | C02 | C05 | H28 | 179.9° | 179.7° |
| C02 | C06 | C10 | H31 | 178.8° | 180.0° |
| C03 | C07 | C11 | O12 | 178.7° | 180.0° |
| C03 | C07 | C11 | C08 | 3.4° | 39.0° |
| C03 | C07 | C11 | C15 | 173.2° | 141.0° |
| C07 | C03 | C01 | H23 | 65.1° | 59.8° |
| C07 | C03 | H24 | H25 | 119.6° | 120.3° |
| C04 | C08 | C11 | C07 | 10.8° | 38.9° |
| C04 | C08 | C11 | O13 | 179.7° | 179.9° |
| C04 | C08 | C11 | C15 | 172.3° | 141.0° |
| C08 | C04 | C01 | H23 | 77.7° | 59.8° |
| C08 | C04 | H27 | H26 | 117.6° | 120.3° |
| C05 | C09 | C14 | H30 | 180.0° | 180.0° |
| C05 | C09 | C14 | C10 | 2.6° | 0.3° |
| C05 | C09 | C14 | CL16 | 179.5° | 179.9° |
| C06 | C10 | C14 | C09 | 2.5° | 0.3° |
| C06 | C10 | C14 | H31 | 180.0° | 179.9° |
| C06 | C10 | C14 | CL16 | 179.7° | 180.0° |
| C07 | C11 | C08 | C15 | 176.8° | 180.0° |
| C07 | C11 | C08 | O13 | 168.8° | 141.0° |
| C07 | C11 | C15 | O17 | 9.2° | 180.0° |
| C07 | C11 | C15 | H32 | 170.8° | 0.1° |
| C11 | C07 | C03 | H24 | 82.6° | 70.2° |
| C11 | C07 | C03 | H25 | 157.7° | 169.4° |
| O12 | C07 | C11 | C08 | 175.4° | 141.1° |
| O12 | C07 | C11 | C15 | 8.1° | 38.9° |
| O12 | C07 | C03 | H24 | 98.5° | 109.8° |
| O12 | C07 | C03 | H25 | 21.2° | 10.6° |
| C08 | C11 | C15 | O17 | 174.2° | 0.0° |
| C11 | C08 | C04 | H27 | 130.8° | 169.4° |
| C11 | C08 | C04 | H26 | 110.7° | 70.2° |
| C08 | C11 | C15 | H32 | 5.8° | 179.9° |
| O13 | C08 | C11 | C15 | 8.0° | 39.0° |
| O13 | C08 | C04 | H27 | 49.6° | 10.6° |
| O13 | C08 | C04 | H26 | 68.9° | 109.8° |
| C09 | C14 | C10 | CL16 | 177.2° | 179.7° |
| C14 | C09 | C05 | H28 | 178.6° | 180.0° |
| C09 | C14 | C10 | H31 | 177.5° | 179.7° |
| C14 | C10 | C06 | H29 | 178.8° | 180.0° |
| C10 | C14 | C09 | H30 | 177.4° | 179.7° |
| C11 | C15 | O17 | H32 | 180.0° | 180.0° |
| C11 | C15 | O17 | H17 | 4.7° | 180.0° |
| CL16 | C14 | C10 | H31 | 0.3° | 0.1° |
| CL16 | C14 | C09 | H30 | 0.5° | 0.1° |
| H23 | C01 | C04 | H27 | 43.1° | 60.0° |
| H23 | C01 | C04 | H26 | 161.5° | 179.6° |
| H23 | C01 | C03 | H24 | 174.8° | 179.6° |
| H23 | C01 | C03 | H25 | 55.1° | 60.1° |
| H28 | C05 | C09 | H30 | 1.4° | 0.0° |
| H29 | C06 | C10 | H31 | 1.2° | 0.0° |
| H32 | C15 | O17 | H17 | 175.3° | 0.0° |
