A1AVQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | S01 | sing | 1.81Å | 1.85Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C05 | C04 | doub | 1.40Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.41Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C09 | C08 | sing | 1.53Å | 1.56Å | |
| N10 | C09 | sing | 1.47Å | 1.47Å | |
| C08 | C07 | sing | 1.51Å | 1.52Å | |
| C11 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.47Å | 1.51Å | |
| O13 | C03 | doub | 1.21Å | 1.20Å | |
| C04 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 1.01Å | 1.00Å | |
| N10 | H102 | sing | 1.01Å | 1.00Å | |
| S01 | H011 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S01 | C02 | C03 | 111.7° | 109.4° |
| S01 | C02 | H021 | 108.9° | 109.4° |
| S01 | C02 | H022 | 108.9° | 109.5° |
| C02 | S01 | H011 | 102.0° | 103.0° |
| C02 | C03 | C04 | 120.5° | 120.0° |
| C02 | C03 | O13 | 119.0° | 120.1° |
| C03 | C02 | H021 | 108.9° | 109.5° |
| C03 | C02 | H022 | 108.9° | 109.5° |
| C04 | C05 | C06 | 121.9° | 119.8° |
| C05 | C04 | C03 | 120.5° | 120.2° |
| C05 | C04 | C12 | 115.6° | 119.6° |
| C04 | C05 | H051 | 119.1° | 120.0° |
| C05 | C06 | C07 | 122.4° | 120.1° |
| C06 | C05 | H051 | 119.1° | 120.1° |
| C05 | C06 | H061 | 118.8° | 119.9° |
| C06 | C07 | C08 | 122.4° | 119.8° |
| C06 | C07 | C11 | 115.2° | 120.4° |
| C07 | C06 | H061 | 118.8° | 119.9° |
| C08 | C09 | N10 | 115.0° | 109.5° |
| C09 | C08 | C07 | 117.4° | 109.4° |
| C09 | C08 | H082 | 107.4° | 109.5° |
| C09 | C08 | H081 | 107.5° | 109.5° |
| C08 | C09 | H091 | 108.0° | 109.5° |
| C08 | C09 | H092 | 108.1° | 109.5° |
| N10 | C09 | H091 | 108.1° | 109.5° |
| N10 | C09 | H092 | 108.1° | 109.5° |
| C09 | N10 | H101 | 109.5° | 110.9° |
| C09 | N10 | H102 | 109.5° | 111.0° |
| C08 | C07 | C11 | 122.4° | 119.8° |
| C07 | C08 | H082 | 107.5° | 109.5° |
| C07 | C08 | H081 | 107.5° | 109.5° |
| C07 | C11 | C12 | 122.5° | 120.2° |
| C07 | C11 | H111 | 118.8° | 119.9° |
| C11 | C12 | C04 | 122.5° | 119.8° |
| C12 | C11 | H111 | 118.7° | 119.9° |
| C11 | C12 | H121 | 118.7° | 120.1° |
| C04 | C03 | O13 | 120.5° | 120.0° |
| C03 | C04 | C12 | 123.9° | 120.2° |
| C04 | C12 | H121 | 118.8° | 120.0° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.4° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H101 | N10 | H102 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S01 | C02 | C03 | H021 | 120.3° | 120.0° |
| S01 | C02 | C03 | H022 | 120.3° | 120.0° |
| S01 | C02 | C03 | C04 | 175.7° | 180.0° |
| S01 | C02 | C03 | O13 | 4.4° | 0.0° |
| S01 | C02 | H021 | H022 | 118.9° | 120.0° |
| C02 | C03 | C04 | C05 | 7.2° | 0.2° |
| C02 | C03 | C04 | O13 | 179.9° | 179.9° |
| C02 | C03 | C04 | C12 | 172.5° | 180.0° |
| C03 | C02 | H021 | H022 | 119.0° | 120.0° |
| C03 | C02 | S01 | H011 | 1.9° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.2° | 0.1° |
| C05 | C04 | C12 | C11 | 0.0° | 0.5° |
| C05 | C04 | C03 | C12 | 179.7° | 179.7° |
| C05 | C04 | C03 | O13 | 173.0° | 179.7° |
| C04 | C05 | C06 | H061 | 179.7° | 180.0° |
| C05 | C04 | C12 | H121 | 180.0° | 179.7° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 180.0° | 179.9° |
| C05 | C06 | C07 | C11 | 0.1° | 0.0° |
| C06 | C05 | C04 | C03 | 179.9° | 180.0° |
| C06 | C05 | C04 | C12 | 0.2° | 0.2° |
| C06 | C07 | C08 | C09 | 109.4° | 90.0° |
| C06 | C07 | C08 | C11 | 179.9° | 179.9° |
| C06 | C07 | C11 | C12 | 0.0° | 0.3° |
| C07 | C06 | C05 | H051 | 179.8° | 180.0° |
| C06 | C07 | C08 | H082 | 11.7° | 150.0° |
| C06 | C07 | C08 | H081 | 129.4° | 30.0° |
| C06 | C07 | C11 | H111 | 180.0° | 179.9° |
| C08 | C09 | N10 | H091 | 120.8° | 120.0° |
| C08 | C09 | N10 | H092 | 120.8° | 120.0° |
| C09 | C08 | C07 | H082 | 121.1° | 120.0° |
| C09 | C08 | C07 | H081 | 121.2° | 120.0° |
| C09 | C08 | C07 | C11 | 70.5° | 90.1° |
| C09 | C08 | H082 | H081 | 116.4° | 120.0° |
| C08 | C09 | H091 | H092 | 117.5° | 120.0° |
| C08 | C09 | N10 | H101 | 180.0° | 56.1° |
| C08 | C09 | N10 | H102 | 60.0° | 180.0° |
| N10 | C09 | C08 | C07 | 43.9° | 180.0° |
| N10 | C09 | C08 | H082 | 165.0° | 60.0° |
| N10 | C09 | C08 | H081 | 77.3° | 60.0° |
| N10 | C09 | H091 | H092 | 117.5° | 120.0° |
| C09 | N10 | H101 | H102 | 120.0° | 123.9° |
| C08 | C07 | C11 | C12 | 179.9° | 179.8° |
| C08 | C07 | C06 | H061 | 0.1° | 0.0° |
| C07 | C08 | H082 | H081 | 116.4° | 120.1° |
| C07 | C08 | C09 | H091 | 164.7° | 60.0° |
| C07 | C08 | C09 | H092 | 76.9° | 60.0° |
| C08 | C07 | C11 | H111 | 0.1° | 0.1° |
| C07 | C11 | C12 | H111 | 180.0° | 179.7° |
| C07 | C11 | C12 | C04 | 0.1° | 0.6° |
| C11 | C07 | C06 | H061 | 179.9° | 180.0° |
| C11 | C07 | C08 | H082 | 168.3° | 29.9° |
| C11 | C07 | C08 | H081 | 50.6° | 150.0° |
| C07 | C11 | C12 | H121 | 179.9° | 179.7° |
| C11 | C12 | C04 | C03 | 179.7° | 179.7° |
| C11 | C12 | C04 | H121 | 180.0° | 179.7° |
| C04 | C03 | C02 | H021 | 63.9° | 60.0° |
| C04 | C03 | C02 | H022 | 55.4° | 60.0° |
| C03 | C04 | C05 | H051 | 0.1° | 0.0° |
| C03 | C04 | C12 | H121 | 0.3° | 0.0° |
| O13 | C03 | C04 | C12 | 7.3° | 0.0° |
| O13 | C03 | C02 | H021 | 115.9° | 119.9° |
| O13 | C03 | C02 | H022 | 124.7° | 120.0° |
| C12 | C04 | C05 | H051 | 179.8° | 179.8° |
| C04 | C12 | C11 | H111 | 179.9° | 179.8° |
| H021 | C02 | S01 | H011 | 118.4° | 60.0° |
| H022 | C02 | S01 | H011 | 122.3° | 59.9° |
| H051 | C05 | C06 | H061 | 0.2° | 0.0° |
| H082 | C08 | C09 | H091 | 74.2° | 180.0° |
| H082 | C08 | C09 | H092 | 44.2° | 60.0° |
| H081 | C08 | C09 | H091 | 43.5° | 60.0° |
| H081 | C08 | C09 | H092 | 161.9° | 180.0° |
| H091 | C09 | N10 | H101 | 59.2° | 63.9° |
| H091 | C09 | N10 | H102 | 179.2° | 60.0° |
| H092 | C09 | N10 | H101 | 59.2° | 176.0° |
| H092 | C09 | N10 | H102 | 60.8° | 60.0° |
| H111 | C11 | C12 | H121 | 0.1° | 0.1° |
