O68
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O07 | C06 | doub | 1.22Å | 1.19Å | |
| C05 | N04 | sing | 1.46Å | 1.45Å | |
| C06 | N04 | sing | 1.35Å | 1.45Å | |
| C06 | C08 | sing | 1.48Å | 1.53Å | |
| N04 | C03 | sing | 1.47Å | 1.45Å | |
| C09 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | F12 | sing | 1.35Å | 1.37Å | |
| C02 | S01 | sing | 1.81Å | 1.82Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| S01 | H12 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O07 | C06 | N04 | 119.6° | 120.0° |
| O07 | C06 | C08 | 118.5° | 120.0° |
| C05 | N04 | C06 | 119.4° | 120.0° |
| C05 | N04 | C03 | 120.1° | 120.0° |
| N04 | C05 | H5 | 109.5° | 109.4° |
| N04 | C05 | H6 | 109.5° | 109.5° |
| N04 | C05 | H7 | 109.5° | 109.4° |
| N04 | C06 | C08 | 122.0° | 120.0° |
| C06 | N04 | C03 | 120.5° | 120.0° |
| C06 | C08 | C09 | 119.8° | 120.1° |
| C06 | C08 | C14 | 119.9° | 120.1° |
| N04 | C03 | C02 | 110.2° | 109.5° |
| N04 | C03 | H3 | 109.3° | 109.5° |
| N04 | C03 | H4 | 109.3° | 109.4° |
| C08 | C09 | C10 | 120.3° | 119.9° |
| C09 | C08 | C14 | 120.3° | 119.8° |
| C08 | C09 | H8 | 119.9° | 120.0° |
| C09 | C10 | C11 | 119.5° | 120.1° |
| C10 | C09 | H8 | 119.8° | 120.1° |
| C09 | C10 | H9 | 120.2° | 119.9° |
| C08 | C14 | C13 | 119.1° | 119.9° |
| C08 | C14 | H11 | 120.5° | 120.0° |
| C10 | C11 | C13 | 120.0° | 120.2° |
| C10 | C11 | F12 | 119.9° | 119.8° |
| C11 | C10 | H9 | 120.3° | 119.9° |
| C03 | C02 | S01 | 109.9° | 109.5° |
| C03 | C02 | H1 | 109.4° | 109.4° |
| C03 | C02 | H2 | 109.3° | 109.4° |
| C02 | C03 | H3 | 109.3° | 109.5° |
| C02 | C03 | H4 | 109.3° | 109.5° |
| C14 | C13 | C11 | 120.8° | 120.2° |
| C14 | C13 | H10 | 119.6° | 119.9° |
| C13 | C14 | H11 | 120.5° | 120.1° |
| C13 | C11 | F12 | 120.1° | 119.9° |
| C11 | C13 | H10 | 119.6° | 119.9° |
| S01 | C02 | H1 | 109.4° | 109.4° |
| S01 | C02 | H2 | 109.4° | 109.5° |
| C02 | S01 | H12 | 102.0° | 103.0° |
| H1 | C02 | H2 | 109.4° | 109.5° |
| H3 | C03 | H4 | 109.5° | 109.4° |
| H5 | C05 | H6 | 109.5° | 109.5° |
| H5 | C05 | H7 | 109.5° | 109.5° |
| H6 | C05 | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O07 | C06 | N04 | C05 | 0.0° | 175.8° |
| O07 | C06 | N04 | C08 | 179.8° | 179.9° |
| O07 | C06 | N04 | C03 | 179.6° | 4.3° |
| O07 | C06 | C08 | C09 | 113.6° | 41.5° |
| O07 | C06 | C08 | C14 | 65.1° | 138.3° |
| C05 | N04 | C06 | C03 | 179.6° | 179.9° |
| C05 | N04 | C06 | C08 | 179.8° | 4.2° |
| C05 | N04 | C03 | C02 | 66.9° | 90.1° |
| C05 | N04 | C03 | H3 | 53.2° | 30.0° |
| C05 | N04 | C03 | H4 | 173.0° | 149.9° |
| N04 | C05 | H5 | H6 | 120.0° | 120.0° |
| N04 | C05 | H5 | H7 | 120.0° | 119.9° |
| N04 | C05 | H6 | H7 | 120.0° | 120.0° |
| N04 | C06 | C08 | C09 | 66.2° | 138.6° |
| N04 | C06 | C08 | C14 | 115.2° | 41.7° |
| C06 | N04 | C03 | C02 | 112.7° | 90.0° |
| C06 | N04 | C03 | H3 | 127.2° | 150.0° |
| C06 | N04 | C03 | H4 | 7.4° | 30.0° |
| C06 | N04 | C05 | H5 | 180.0° | 84.8° |
| C06 | N04 | C05 | H6 | 60.0° | 155.2° |
| C06 | N04 | C05 | H7 | 60.0° | 35.2° |
| C08 | C06 | N04 | C03 | 0.6° | 175.8° |
| C06 | C08 | C09 | C14 | 178.6° | 179.7° |
| C06 | C08 | C09 | C10 | 179.4° | 179.9° |
| C06 | C08 | C14 | C13 | 179.5° | 179.8° |
| C06 | C08 | C09 | H8 | 0.6° | 0.0° |
| C06 | C08 | C14 | H11 | 0.5° | 0.0° |
| N04 | C03 | C02 | H3 | 120.1° | 120.0° |
| N04 | C03 | C02 | H4 | 120.1° | 120.0° |
| N04 | C03 | C02 | S01 | 80.2° | 180.0° |
| N04 | C03 | C02 | H1 | 39.9° | 60.0° |
| N04 | C03 | C02 | H2 | 159.7° | 60.0° |
| N04 | C03 | H3 | H4 | 119.7° | 120.0° |
| C03 | N04 | C05 | H5 | 0.4° | 95.3° |
| C03 | N04 | C05 | H6 | 119.7° | 24.7° |
| C03 | N04 | C05 | H7 | 120.4° | 144.8° |
| C08 | C09 | C10 | H8 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.2° | 0.1° |
| C09 | C08 | C14 | C13 | 0.8° | 0.5° |
| C08 | C09 | C10 | H9 | 179.8° | 180.0° |
| C09 | C08 | C14 | H11 | 179.1° | 179.7° |
| C10 | C09 | C08 | C14 | 0.8° | 0.2° |
| C09 | C10 | C11 | H9 | 180.0° | 179.9° |
| C09 | C10 | C11 | C13 | 0.3° | 0.0° |
| C09 | C10 | C11 | F12 | 180.0° | 179.9° |
| C08 | C14 | C13 | H11 | 180.0° | 179.8° |
| C08 | C14 | C13 | C11 | 0.3° | 0.5° |
| C14 | C08 | C09 | H8 | 179.2° | 179.7° |
| C08 | C14 | C13 | H10 | 179.7° | 179.7° |
| C10 | C11 | C13 | C14 | 0.3° | 0.3° |
| C10 | C11 | C13 | F12 | 179.7° | 180.0° |
| C11 | C10 | C09 | H8 | 179.8° | 180.0° |
| C10 | C11 | C13 | H10 | 179.7° | 180.0° |
| C03 | C02 | S01 | H1 | 120.1° | 119.9° |
| C03 | C02 | S01 | H2 | 120.1° | 120.0° |
| C03 | C02 | H1 | H2 | 119.8° | 120.0° |
| C02 | C03 | H3 | H4 | 119.7° | 120.0° |
| C03 | C02 | S01 | H12 | 180.0° | 180.0° |
| C14 | C13 | C11 | H10 | 180.0° | 179.8° |
| C14 | C13 | C11 | F12 | 180.0° | 179.7° |
| C13 | C11 | C10 | H9 | 179.7° | 180.0° |
| C11 | C13 | C14 | H11 | 179.7° | 179.7° |
| F12 | C11 | C10 | H9 | 0.0° | 0.0° |
| F12 | C11 | C13 | H10 | 0.0° | 0.0° |
| S01 | C02 | H1 | H2 | 119.8° | 120.1° |
| S01 | C02 | C03 | H3 | 159.7° | 60.0° |
| S01 | C02 | C03 | H4 | 39.9° | 60.0° |
| H1 | C02 | C03 | H3 | 80.2° | 60.0° |
| H1 | C02 | C03 | H4 | 160.0° | 180.0° |
| H1 | C02 | S01 | H12 | 59.9° | 60.0° |
| H2 | C02 | C03 | H3 | 39.7° | 180.0° |
| H2 | C02 | C03 | H4 | 80.2° | 60.0° |
| H2 | C02 | S01 | H12 | 59.9° | 60.0° |
| H5 | C05 | H6 | H7 | 120.0° | 120.0° |
| H8 | C09 | C10 | H9 | 0.2° | 0.1° |
| H10 | C13 | C14 | H11 | 0.3° | 0.1° |
