A1AVR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | sing | 1.47Å | 1.41Å | |
| C03 | C02 | sing | 1.51Å | 1.49Å | |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.42Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.35Å | Aromatic |
| S10 | C09 | sing | 1.81Å | 1.86Å | |
| C09 | C08 | sing | 1.51Å | 1.47Å | |
| O11 | C08 | doub | 1.21Å | 1.18Å | |
| C08 | C07 | sing | 1.47Å | 1.56Å | |
| C12 | C07 | doub | 1.40Å | 1.46Å | Aromatic |
| C03 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| N01 | H012 | sing | 1.01Å | 1.00Å | |
| N01 | H011 | sing | 1.01Å | 1.00Å | |
| S10 | H101 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 110.3° | 109.5° |
| N01 | C02 | H022 | 109.3° | 109.5° |
| N01 | C02 | H021 | 109.3° | 109.5° |
| C02 | N01 | H012 | 109.5° | 111.0° |
| C02 | N01 | H011 | 109.4° | 111.0° |
| C02 | C03 | C04 | 119.3° | 119.9° |
| C02 | C03 | C12 | 120.3° | 119.9° |
| C03 | C02 | H022 | 109.2° | 109.4° |
| C03 | C02 | H021 | 109.3° | 109.5° |
| C03 | C04 | C05 | 120.0° | 120.3° |
| C04 | C03 | C12 | 120.4° | 120.2° |
| C03 | C04 | H041 | 120.0° | 119.8° |
| C04 | C05 | C06 | 119.9° | 120.2° |
| C05 | C04 | H041 | 120.0° | 119.9° |
| C04 | C05 | H051 | 120.0° | 119.9° |
| C05 | C06 | C07 | 120.1° | 119.8° |
| C06 | C05 | H051 | 120.1° | 119.9° |
| C05 | C06 | H061 | 120.0° | 120.1° |
| C06 | C07 | C08 | 118.8° | 120.2° |
| C06 | C07 | C12 | 120.0° | 119.7° |
| C07 | C06 | H061 | 120.0° | 120.1° |
| S10 | C09 | C08 | 111.3° | 109.5° |
| S10 | C09 | H091 | 109.0° | 109.4° |
| S10 | C09 | H092 | 109.0° | 109.5° |
| C09 | S10 | H101 | 102.0° | 103.0° |
| C09 | C08 | O11 | 120.5° | 120.0° |
| C09 | C08 | C07 | 118.8° | 120.0° |
| C08 | C09 | H091 | 109.0° | 109.5° |
| C08 | C09 | H092 | 109.0° | 109.5° |
| O11 | C08 | C07 | 120.7° | 120.0° |
| C08 | C07 | C12 | 121.1° | 120.1° |
| C07 | C12 | C03 | 119.7° | 119.8° |
| C07 | C12 | H121 | 120.2° | 120.1° |
| C03 | C12 | H121 | 120.1° | 120.1° |
| H022 | C02 | H021 | 109.5° | 109.4° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H012 | N01 | H011 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | H022 | 120.1° | 120.0° |
| N01 | C02 | C03 | H021 | 120.1° | 120.1° |
| N01 | C02 | C03 | C04 | 98.9° | 89.7° |
| N01 | C02 | C03 | C12 | 81.1° | 90.0° |
| N01 | C02 | H022 | H021 | 119.6° | 120.0° |
| C02 | N01 | H012 | H011 | 120.0° | 123.9° |
| C02 | C03 | C04 | C12 | 180.0° | 179.7° |
| C02 | C03 | C04 | C05 | 180.0° | 180.0° |
| C02 | C03 | C12 | C07 | 180.0° | 179.7° |
| C03 | C02 | H022 | H021 | 119.6° | 120.0° |
| C02 | C03 | C04 | H041 | 0.1° | 0.1° |
| C02 | C03 | C12 | H121 | 0.0° | 0.1° |
| C03 | C02 | N01 | H012 | 180.0° | 56.0° |
| C03 | C02 | N01 | H011 | 60.0° | 180.0° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C04 | C03 | C12 | C07 | 0.0° | 0.6° |
| C04 | C03 | C02 | H022 | 21.2° | 30.3° |
| C04 | C03 | C02 | H021 | 140.9° | 150.3° |
| C03 | C04 | C05 | H051 | 179.9° | 179.9° |
| C04 | C03 | C12 | H121 | 180.0° | 179.7° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.0° | 0.0° |
| C05 | C04 | C03 | C12 | 0.1° | 0.3° |
| C04 | C05 | C06 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 180.0° | 179.9° |
| C05 | C06 | C07 | C12 | 0.0° | 0.3° |
| C06 | C05 | C04 | H041 | 179.9° | 179.9° |
| C06 | C07 | C08 | C09 | 0.5° | 0.1° |
| C06 | C07 | C08 | O11 | 179.4° | 180.0° |
| C06 | C07 | C08 | C12 | 180.0° | 179.7° |
| C06 | C07 | C12 | C03 | 0.0° | 0.6° |
| C07 | C06 | C05 | H051 | 180.0° | 180.0° |
| C06 | C07 | C12 | H121 | 179.9° | 179.7° |
| S10 | C09 | C08 | H091 | 120.3° | 120.0° |
| S10 | C09 | C08 | H092 | 120.3° | 120.0° |
| S10 | C09 | C08 | O11 | 0.3° | 0.0° |
| S10 | C09 | C08 | C07 | 179.6° | 179.9° |
| S10 | C09 | H091 | H092 | 119.2° | 120.0° |
| C09 | C08 | O11 | C07 | 179.9° | 180.0° |
| C09 | C08 | C07 | C12 | 179.5° | 179.7° |
| C08 | C09 | H091 | H092 | 119.2° | 120.0° |
| C08 | C09 | S10 | H101 | 0.1° | 180.0° |
| O11 | C08 | C07 | C12 | 0.6° | 0.3° |
| O11 | C08 | C09 | H091 | 120.5° | 120.0° |
| O11 | C08 | C09 | H092 | 120.0° | 120.0° |
| C08 | C07 | C12 | C03 | 180.0° | 179.7° |
| C08 | C07 | C06 | H061 | 0.1° | 0.1° |
| C07 | C08 | C09 | H091 | 59.4° | 60.0° |
| C07 | C08 | C09 | H092 | 60.1° | 60.0° |
| C08 | C07 | C12 | H121 | 0.0° | 0.1° |
| C07 | C12 | C03 | H121 | 180.0° | 179.7° |
| C12 | C07 | C06 | H061 | 179.9° | 179.7° |
| C12 | C03 | C02 | H022 | 158.8° | 150.0° |
| C12 | C03 | C02 | H021 | 39.1° | 30.1° |
| C12 | C03 | C04 | H041 | 179.9° | 179.7° |
| H022 | C02 | N01 | H012 | 59.9° | 63.9° |
| H022 | C02 | N01 | H011 | 60.1° | 60.0° |
| H021 | C02 | N01 | H012 | 59.9° | 176.1° |
| H021 | C02 | N01 | H011 | 179.9° | 60.0° |
| H041 | C04 | C05 | H051 | 0.1° | 0.0° |
| H051 | C05 | C06 | H061 | 0.0° | 0.0° |
| H091 | C09 | S10 | H101 | 120.4° | 60.0° |
| H092 | C09 | S10 | H101 | 120.2° | 60.0° |
