70H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.36Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C04 | sing | 1.41Å | 1.42Å | Aromatic |
| C17 | C02 | doub | 1.36Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| C02 | C03 | sing | 1.40Å | 1.45Å | Aromatic |
| C04 | C05 | doub | 1.41Å | 1.43Å | Aromatic |
| C04 | C03 | sing | 1.42Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.36Å | 1.38Å | Aromatic |
| C03 | C08 | doub | 1.42Å | 1.46Å | Aromatic |
| C06 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.47Å | 1.52Å | |
| C09 | C10 | doub | 1.33Å | 1.35Å | |
| O14 | C12 | doub | 1.21Å | 1.26Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C12 | O13 | sing | 1.34Å | 1.26Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| O13 | H12 | sing | 0.97Å | 0.95Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 118.7° | 120.9° |
| C16 | C15 | C04 | 120.6° | 119.7° |
| C16 | C15 | H4 | 119.7° | 120.2° |
| C15 | C16 | H13 | 120.6° | 119.5° |
| C16 | C17 | C02 | 121.8° | 120.9° |
| C17 | C16 | H13 | 120.7° | 119.5° |
| C16 | C17 | H14 | 119.1° | 119.5° |
| C15 | C04 | C05 | 116.1° | 121.2° |
| C15 | C04 | C03 | 122.0° | 119.3° |
| C04 | C15 | H4 | 119.7° | 120.2° |
| C17 | C02 | C01 | 113.6° | 120.2° |
| C17 | C02 | C03 | 120.3° | 119.7° |
| C02 | C17 | H14 | 119.1° | 119.6° |
| C01 | C02 | C03 | 126.2° | 120.2° |
| C02 | C01 | H5 | 109.5° | 109.4° |
| C02 | C01 | H6 | 109.4° | 109.4° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C03 | C04 | 116.7° | 119.5° |
| C02 | C03 | C08 | 126.5° | 121.2° |
| C05 | C04 | C03 | 122.0° | 119.5° |
| C04 | C05 | C06 | 120.5° | 120.2° |
| C04 | C05 | H8 | 119.8° | 120.0° |
| C04 | C03 | C08 | 116.9° | 119.3° |
| C05 | C06 | C07 | 118.8° | 121.1° |
| C06 | C05 | H8 | 119.7° | 119.9° |
| C05 | C06 | H9 | 120.6° | 119.5° |
| C03 | C08 | C07 | 119.9° | 119.2° |
| C03 | C08 | C09 | 126.5° | 120.4° |
| C06 | C07 | C08 | 121.9° | 120.7° |
| C07 | C06 | H9 | 120.6° | 119.4° |
| C06 | C07 | H10 | 119.0° | 119.6° |
| C07 | C08 | C09 | 113.6° | 120.4° |
| C08 | C07 | H10 | 119.0° | 119.7° |
| C08 | C09 | C10 | 120.9° | 120.0° |
| C08 | C09 | H11 | 119.5° | 120.0° |
| C09 | C10 | C11 | 120.4° | 120.0° |
| C09 | C10 | H1 | 119.8° | 120.0° |
| C10 | C09 | H11 | 119.6° | 120.0° |
| O14 | C12 | O13 | 119.9° | 120.1° |
| O14 | C12 | C11 | 120.5° | 120.0° |
| C10 | C11 | C12 | 111.2° | 109.5° |
| C11 | C10 | H1 | 119.8° | 120.0° |
| C10 | C11 | H2 | 109.0° | 109.4° |
| C10 | C11 | H3 | 109.1° | 109.5° |
| O13 | C12 | C11 | 119.6° | 120.0° |
| C12 | O13 | H12 | 109.5° | 117.0° |
| C12 | C11 | H2 | 109.0° | 109.4° |
| C12 | C11 | H3 | 109.0° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H7 | 109.4° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H13 | 180.0° | 180.0° |
| C16 | C15 | C04 | H4 | 180.0° | 179.7° |
| C15 | C16 | C17 | C02 | 0.0° | 0.1° |
| C16 | C15 | C04 | C05 | 180.0° | 179.7° |
| C16 | C15 | C04 | C03 | 0.1° | 0.3° |
| C15 | C16 | C17 | H14 | 180.0° | 180.0° |
| C17 | C16 | C15 | C04 | 0.0° | 0.1° |
| C16 | C17 | C02 | H14 | 180.0° | 179.9° |
| C16 | C17 | C02 | C01 | 179.9° | 179.8° |
| C16 | C17 | C02 | C03 | 0.0° | 0.3° |
| C17 | C16 | C15 | H4 | 179.9° | 179.7° |
| C15 | C04 | C03 | C02 | 0.2° | 0.6° |
| C15 | C04 | C05 | C03 | 179.8° | 180.0° |
| C15 | C04 | C05 | C06 | 179.9° | 180.0° |
| C15 | C04 | C03 | C08 | 180.0° | 180.0° |
| C15 | C04 | C05 | H8 | 0.1° | 0.0° |
| C04 | C15 | C16 | H13 | 180.0° | 179.9° |
| C17 | C02 | C01 | C03 | 180.0° | 179.9° |
| C17 | C02 | C03 | C04 | 0.1° | 0.6° |
| C17 | C02 | C03 | C08 | 180.0° | 180.0° |
| C17 | C02 | C01 | H5 | 90.0° | 127.2° |
| C17 | C02 | C01 | H6 | 150.0° | 7.3° |
| C17 | C02 | C01 | H7 | 30.0° | 112.7° |
| C02 | C17 | C16 | H13 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 179.8° | 179.5° |
| C01 | C02 | C03 | C08 | 0.0° | 0.2° |
| C02 | C01 | H5 | H6 | 120.0° | 119.9° |
| C02 | C01 | H5 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C01 | C02 | C17 | H14 | 0.1° | 0.2° |
| C02 | C03 | C04 | C05 | 180.0° | 179.4° |
| C02 | C03 | C04 | C08 | 179.9° | 179.4° |
| C02 | C03 | C08 | C07 | 179.8° | 179.4° |
| C02 | C03 | C08 | C09 | 0.2° | 0.6° |
| C03 | C02 | C01 | H5 | 90.0° | 52.9° |
| C03 | C02 | C01 | H6 | 30.0° | 172.9° |
| C03 | C02 | C01 | H7 | 150.0° | 67.1° |
| C03 | C02 | C17 | H14 | 179.9° | 179.7° |
| C04 | C05 | C06 | H8 | 180.0° | 179.9° |
| C05 | C04 | C03 | C08 | 0.2° | 0.1° |
| C04 | C05 | C06 | C07 | 0.1° | 0.1° |
| C05 | C04 | C15 | H4 | 0.0° | 0.0° |
| C04 | C05 | C06 | H9 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 0.2° | 0.1° |
| C04 | C03 | C08 | C07 | 0.0° | 0.1° |
| C04 | C03 | C08 | C09 | 179.6° | 180.0° |
| C03 | C04 | C15 | H4 | 179.8° | 180.0° |
| C03 | C04 | C05 | H8 | 179.8° | 180.0° |
| C05 | C06 | C07 | H9 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.0° | 0.1° |
| C05 | C06 | C07 | H10 | 180.0° | 179.9° |
| C03 | C08 | C07 | C06 | 0.1° | 0.1° |
| C03 | C08 | C07 | C09 | 179.6° | 179.9° |
| C03 | C08 | C09 | C10 | 162.0° | 136.2° |
| C03 | C08 | C07 | H10 | 179.9° | 179.9° |
| C03 | C08 | C09 | H11 | 18.0° | 43.7° |
| C06 | C07 | C08 | H10 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 179.8° | 180.0° |
| C07 | C06 | C05 | H8 | 179.9° | 180.0° |
| C07 | C08 | C09 | C10 | 18.4° | 43.8° |
| C08 | C07 | C06 | H9 | 179.9° | 180.0° |
| C07 | C08 | C09 | H11 | 161.6° | 136.2° |
| C08 | C09 | C10 | H11 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 179.4° | 180.0° |
| C08 | C09 | C10 | H1 | 0.6° | 0.2° |
| C09 | C08 | C07 | H10 | 0.2° | 0.0° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C09 | C10 | C11 | C12 | 80.9° | 125.3° |
| C09 | C10 | C11 | H2 | 39.3° | 114.8° |
| C09 | C10 | C11 | H3 | 158.8° | 5.3° |
| O14 | C12 | C11 | C10 | 18.0° | 0.0° |
| O14 | C12 | O13 | C11 | 179.7° | 180.0° |
| O14 | C12 | C11 | H2 | 138.3° | 120.0° |
| O14 | C12 | C11 | H3 | 102.2° | 120.0° |
| O14 | C12 | O13 | H12 | 0.0° | 0.1° |
| C10 | C11 | C12 | O13 | 162.3° | 180.0° |
| C10 | C11 | C12 | H2 | 120.2° | 119.9° |
| C10 | C11 | C12 | H3 | 120.3° | 120.0° |
| C10 | C11 | H2 | H3 | 119.2° | 120.0° |
| C11 | C10 | C09 | H11 | 0.6° | 0.1° |
| O13 | C12 | C11 | H2 | 42.0° | 60.0° |
| O13 | C12 | C11 | H3 | 77.5° | 60.0° |
| C12 | C11 | C10 | H1 | 99.1° | 54.9° |
| C12 | C11 | H2 | H3 | 119.2° | 120.0° |
| C11 | C12 | O13 | H12 | 179.7° | 179.9° |
| H1 | C10 | C11 | H2 | 140.7° | 65.0° |
| H1 | C10 | C11 | H3 | 21.2° | 174.9° |
| H1 | C10 | C09 | H11 | 179.4° | 179.8° |
| H4 | C15 | C16 | H13 | 0.1° | 0.3° |
| H5 | C01 | H6 | H7 | 120.0° | 120.1° |
| H8 | C05 | C06 | H9 | 0.1° | 0.1° |
| H9 | C06 | C07 | H10 | 0.1° | 0.0° |
| H13 | C16 | C17 | H14 | 0.0° | 0.0° |
