Y3E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C06 | doub | 1.40Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.48Å | 1.52Å | |
| N12 | C05 | sing | 1.37Å | 1.63Å | |
| N12 | C02 | sing | 1.35Å | 1.51Å | |
| C05 | C04 | doub | 1.34Å | 1.56Å | |
| C02 | S01 | doub | 1.71Å | 1.61Å | |
| C02 | S03 | sing | 1.77Å | 1.67Å | |
| C04 | S03 | sing | 1.77Å | 1.63Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C09 | C08 | 120.5° | 120.3° |
| C09 | C10 | C11 | 120.5° | 120.1° |
| C09 | C10 | H101 | 119.8° | 119.9° |
| C10 | C09 | H091 | 119.7° | 119.8° |
| C09 | C08 | C07 | 118.8° | 120.2° |
| C09 | C08 | H081 | 120.6° | 119.9° |
| C08 | C09 | H091 | 119.7° | 119.9° |
| C10 | C11 | C06 | 119.0° | 119.9° |
| C11 | C10 | H101 | 119.8° | 120.0° |
| C10 | C11 | H111 | 120.5° | 120.0° |
| C08 | C07 | C06 | 120.6° | 119.9° |
| C08 | C07 | H071 | 119.7° | 120.1° |
| C07 | C08 | H081 | 120.6° | 119.9° |
| C11 | C06 | C07 | 120.6° | 119.7° |
| C11 | C06 | C05 | 123.0° | 120.1° |
| C06 | C11 | H111 | 120.5° | 120.1° |
| C07 | C06 | C05 | 116.4° | 120.2° |
| C06 | C07 | H071 | 119.7° | 120.0° |
| C06 | C05 | N12 | 119.7° | 121.3° |
| C06 | C05 | C04 | 132.8° | 121.2° |
| C05 | N12 | C02 | 110.3° | 117.4° |
| N12 | C05 | C04 | 107.5° | 117.5° |
| C05 | N12 | H121 | 124.9° | 121.4° |
| N12 | C02 | S01 | 120.5° | 127.4° |
| N12 | C02 | S03 | 108.2° | 105.2° |
| C02 | N12 | H121 | 124.9° | 121.3° |
| C05 | C04 | S03 | 108.7° | 105.3° |
| C05 | C04 | H041 | 125.6° | 127.4° |
| S01 | C02 | S03 | 131.3° | 127.4° |
| C02 | S03 | C04 | 105.2° | 94.5° |
| S03 | C04 | H041 | 125.6° | 127.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C09 | C08 | H091 | 180.0° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.8° |
| C10 | C09 | C08 | C07 | 0.0° | 0.6° |
| C09 | C10 | C11 | C06 | 1.0° | 0.2° |
| C10 | C09 | C08 | H081 | 179.9° | 179.7° |
| C09 | C10 | C11 | H111 | 179.0° | 179.7° |
| C08 | C09 | C10 | C11 | 0.4° | 0.0° |
| C09 | C08 | C07 | H081 | 180.0° | 179.2° |
| C09 | C08 | C07 | C06 | 0.0° | 0.8° |
| C08 | C09 | C10 | H101 | 179.6° | 179.7° |
| C09 | C08 | C07 | H071 | 180.0° | 179.8° |
| C10 | C11 | C06 | H111 | 180.0° | 180.0° |
| C10 | C11 | C06 | C07 | 1.1° | 0.0° |
| C10 | C11 | C06 | C05 | 179.8° | 180.0° |
| C11 | C10 | C09 | H091 | 179.6° | 180.0° |
| C08 | C07 | C06 | C11 | 0.6° | 0.5° |
| C08 | C07 | C06 | H071 | 180.0° | 179.4° |
| C08 | C07 | C06 | C05 | 179.8° | 179.5° |
| C07 | C08 | C09 | H091 | 180.0° | 179.5° |
| C11 | C06 | C07 | C05 | 179.2° | 180.0° |
| C11 | C06 | C05 | N12 | 136.1° | 0.0° |
| C11 | C06 | C05 | C04 | 45.9° | 180.0° |
| C06 | C11 | C10 | H101 | 179.0° | 180.0° |
| C11 | C06 | C07 | H071 | 179.4° | 179.9° |
| C07 | C06 | C05 | N12 | 44.7° | 180.0° |
| C07 | C06 | C05 | C04 | 133.3° | 0.0° |
| C06 | C07 | C08 | H081 | 180.0° | 180.0° |
| C07 | C06 | C11 | H111 | 178.9° | 180.0° |
| C06 | C05 | N12 | C04 | 178.4° | 180.0° |
| C06 | C05 | N12 | C02 | 178.1° | 180.0° |
| C06 | C05 | C04 | S03 | 178.9° | 180.0° |
| C06 | C05 | N12 | H121 | 1.9° | 0.2° |
| C06 | C05 | C04 | H041 | 1.2° | 0.0° |
| C05 | C06 | C07 | H071 | 0.3° | 0.1° |
| C05 | C06 | C11 | H111 | 0.2° | 0.0° |
| C05 | N12 | C02 | H121 | 180.0° | 179.8° |
| C05 | N12 | C02 | S01 | 179.1° | 179.9° |
| C05 | N12 | C02 | S03 | 1.2° | 0.1° |
| N12 | C05 | C04 | S03 | 0.7° | 0.0° |
| N12 | C05 | C04 | H041 | 179.3° | 180.0° |
| C02 | N12 | C05 | C04 | 0.3° | 0.0° |
| N12 | C02 | S01 | S03 | 179.7° | 179.9° |
| N12 | C02 | S03 | C04 | 1.6° | 0.1° |
| C05 | C04 | S03 | C02 | 1.4° | 0.1° |
| C05 | C04 | S03 | H041 | 180.0° | 179.9° |
| C04 | C05 | N12 | H121 | 179.7° | 179.8° |
| S01 | C02 | S03 | C04 | 178.7° | 180.0° |
| S01 | C02 | N12 | H121 | 0.9° | 0.1° |
| S03 | C02 | N12 | H121 | 178.8° | 179.7° |
| C02 | S03 | C04 | H041 | 178.7° | 180.0° |
| H101 | C10 | C09 | H091 | 0.4° | 0.3° |
| H101 | C10 | C11 | H111 | 1.0° | 0.0° |
| H071 | C07 | C08 | H081 | 0.0° | 0.6° |
| H081 | C08 | C09 | H091 | 0.1° | 0.3° |
