4IA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C10 | doub | 1.21Å | 1.27Å | |
| C08 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | O12 | sing | 1.35Å | 1.25Å | |
| C10 | C07 | sing | 1.48Å | 1.50Å | |
| C09 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.53Å | 1.51Å | |
| C04 | C02 | sing | 1.51Å | 1.53Å | |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.51Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| O12 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C10 | O12 | 120.6° | 120.0° |
| O11 | C10 | C07 | 119.4° | 120.0° |
| C09 | C08 | C07 | 119.8° | 119.8° |
| C08 | C09 | C04 | 121.3° | 120.1° |
| C09 | C08 | H081 | 120.1° | 120.0° |
| C08 | C09 | H091 | 119.3° | 120.0° |
| C08 | C07 | C10 | 119.4° | 120.2° |
| C08 | C07 | C06 | 119.1° | 119.7° |
| C07 | C08 | H081 | 120.1° | 120.1° |
| O12 | C10 | C07 | 120.0° | 120.0° |
| C10 | O12 | H1 | 109.5° | 117.0° |
| C10 | C07 | C06 | 121.4° | 120.1° |
| C09 | C04 | C02 | 119.3° | 119.8° |
| C09 | C04 | C05 | 119.1° | 120.3° |
| C04 | C09 | H091 | 119.3° | 119.9° |
| C07 | C06 | C05 | 120.8° | 119.8° |
| C07 | C06 | H061 | 119.6° | 120.1° |
| C03 | C02 | C04 | 113.3° | 109.5° |
| C03 | C02 | C01 | 110.8° | 109.5° |
| C03 | C02 | H021 | 107.6° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.4° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C04 | C05 | 121.6° | 119.8° |
| C04 | C02 | C01 | 110.0° | 109.4° |
| C04 | C02 | H021 | 107.4° | 109.5° |
| C04 | C05 | C06 | 119.8° | 120.1° |
| C04 | C05 | H051 | 120.1° | 119.9° |
| C06 | C05 | H051 | 120.1° | 119.9° |
| C05 | C06 | H061 | 119.6° | 120.0° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| C01 | C02 | H021 | 107.6° | 109.4° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H031 | C03 | H033 | 109.5° | 109.5° |
| H032 | C03 | H033 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C10 | C07 | C08 | 11.6° | 179.7° |
| O11 | C10 | O12 | C07 | 178.8° | 179.7° |
| O11 | C10 | C07 | C06 | 166.6° | 0.3° |
| O11 | C10 | O12 | H1 | 0.0° | 0.3° |
| C09 | C08 | C07 | H081 | 180.0° | 179.5° |
| C09 | C08 | C07 | C10 | 178.7° | 179.8° |
| C08 | C09 | C04 | H091 | 180.0° | 179.4° |
| C09 | C08 | C07 | C06 | 0.4° | 0.3° |
| C08 | C09 | C04 | C02 | 179.5° | 179.8° |
| C08 | C09 | C04 | C05 | 0.2° | 0.6° |
| C08 | C07 | C10 | O12 | 169.5° | 0.0° |
| C08 | C07 | C10 | C06 | 178.2° | 180.0° |
| C07 | C08 | C09 | C04 | 0.1° | 0.6° |
| C08 | C07 | C06 | C05 | 0.8° | 0.0° |
| C08 | C07 | C06 | H061 | 179.2° | 180.0° |
| C07 | C08 | C09 | H091 | 179.9° | 180.0° |
| O12 | C10 | C07 | C06 | 12.3° | 180.0° |
| C10 | C07 | C06 | C05 | 179.1° | 180.0° |
| C10 | C07 | C06 | H061 | 0.9° | 0.0° |
| C10 | C07 | C08 | H081 | 1.3° | 0.3° |
| C07 | C10 | O12 | H1 | 178.9° | 180.0° |
| C09 | C04 | C02 | C03 | 72.0° | 59.7° |
| C09 | C04 | C02 | C05 | 179.3° | 179.7° |
| C09 | C04 | C05 | C06 | 0.6° | 0.3° |
| C09 | C04 | C02 | C01 | 52.6° | 60.3° |
| C09 | C04 | C02 | H021 | 169.4° | 179.7° |
| C09 | C04 | C05 | H051 | 179.4° | 179.7° |
| C04 | C09 | C08 | H081 | 179.9° | 180.0° |
| C07 | C06 | C05 | C04 | 0.9° | 0.0° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | H051 | 179.1° | 179.9° |
| C06 | C07 | C08 | H081 | 179.6° | 179.8° |
| C03 | C02 | C04 | C01 | 124.5° | 120.0° |
| C03 | C02 | C04 | H021 | 118.7° | 120.0° |
| C03 | C02 | C04 | C05 | 107.3° | 120.0° |
| C03 | C02 | C01 | H021 | 117.3° | 120.0° |
| C03 | C02 | C01 | H011 | 180.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 180.0° |
| C03 | C02 | C01 | H013 | 60.0° | 59.9° |
| C02 | C03 | H031 | H032 | 120.0° | 120.0° |
| C02 | C03 | H031 | H033 | 120.0° | 120.1° |
| C02 | C03 | H032 | H033 | 120.0° | 120.0° |
| C02 | C04 | C05 | C06 | 179.9° | 180.0° |
| C04 | C02 | C01 | H021 | 116.7° | 120.0° |
| C04 | C02 | C01 | H011 | 54.0° | 180.0° |
| C04 | C02 | C01 | H012 | 66.0° | 60.0° |
| C04 | C02 | C01 | H013 | 174.0° | 60.1° |
| C04 | C02 | C03 | H031 | 180.0° | 60.1° |
| C04 | C02 | C03 | H032 | 60.0° | 180.0° |
| C04 | C02 | C03 | H033 | 60.0° | 60.0° |
| C02 | C04 | C05 | H051 | 0.1° | 0.0° |
| C02 | C04 | C09 | H091 | 0.5° | 0.3° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C05 | C04 | C02 | C01 | 128.1° | 120.0° |
| C05 | C04 | C02 | H021 | 11.3° | 0.0° |
| C04 | C05 | C06 | H061 | 179.1° | 180.0° |
| C05 | C04 | C09 | H091 | 179.8° | 180.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.1° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.1° |
| C01 | C02 | C03 | H031 | 55.9° | 180.0° |
| C01 | C02 | C03 | H032 | 64.1° | 60.0° |
| C01 | C02 | C03 | H033 | 175.9° | 60.0° |
| H011 | C01 | H012 | H013 | 120.0° | 119.9° |
| H011 | C01 | C02 | H021 | 62.7° | 60.1° |
| H012 | C01 | C02 | H021 | 177.3° | 60.0° |
| H013 | C01 | C02 | H021 | 57.3° | 179.9° |
| H021 | C02 | C03 | H031 | 61.4° | 60.0° |
| H021 | C02 | C03 | H032 | 178.5° | 60.0° |
| H021 | C02 | C03 | H033 | 58.6° | 180.0° |
| H031 | C03 | H032 | H033 | 120.0° | 120.0° |
| H051 | C05 | C06 | H061 | 0.9° | 0.1° |
| H081 | C08 | C09 | H091 | 0.1° | 0.5° |
