A1I4V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 0.00Å | |
| O03 | C02 | doub | 1.21Å | 0.00Å | |
| N04 | C02 | sing | 1.35Å | 0.00Å | |
| C05 | N04 | sing | 1.40Å | 0.00Å | |
| C06 | C05 | doub | 1.39Å | 0.00Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 0.00Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 0.00Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 0.00Å | |
| C10 | C08 | sing | 1.38Å | 0.00Å | Aromatic |
| CL11 | C10 | sing | 1.74Å | 0.00Å | |
| C12 | C10 | doub | 1.38Å | 0.00Å | Aromatic |
| C05 | C12 | sing | 1.39Å | 0.00Å | Aromatic |
| C12 | H121 | sing | 1.08Å | 0.00Å | |
| C01 | H012 | sing | 1.09Å | 0.00Å | |
| C01 | H013 | sing | 1.09Å | 0.00Å | |
| C01 | H011 | sing | 1.09Å | 0.00Å | |
| C06 | H061 | sing | 1.08Å | 0.00Å | |
| C07 | H071 | sing | 1.08Å | 0.00Å | |
| C09 | H091 | sing | 1.09Å | 0.00Å | |
| C09 | H093 | sing | 1.09Å | 0.00Å | |
| C09 | H092 | sing | 1.09Å | 0.00Å | |
| N04 | H041 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 90.0° | 120.0° |
| C01 | C02 | N04 | 90.0° | 120.0° |
| C02 | C01 | H012 | 90.0° | 109.5° |
| C02 | C01 | H013 | 90.0° | 109.5° |
| C02 | C01 | H011 | 90.0° | 109.5° |
| O03 | C02 | N04 | 90.0° | 120.0° |
| C02 | N04 | C05 | 90.0° | 120.0° |
| C02 | N04 | H041 | 90.0° | 120.1° |
| N04 | C05 | C06 | 90.0° | 120.1° |
| N04 | C05 | C12 | 90.0° | 120.0° |
| C05 | N04 | H041 | 90.0° | 120.0° |
| C05 | C06 | C07 | 90.0° | 120.0° |
| C06 | C05 | C12 | 90.0° | 119.9° |
| C05 | C06 | H061 | 90.0° | 120.0° |
| C06 | C07 | C08 | 90.0° | 120.1° |
| C07 | C06 | H061 | 90.0° | 120.1° |
| C06 | C07 | H071 | 90.0° | 120.0° |
| C07 | C08 | C09 | 90.0° | 119.9° |
| C07 | C08 | C10 | 90.0° | 120.2° |
| C08 | C07 | H071 | 90.0° | 120.0° |
| C09 | C08 | C10 | 90.0° | 119.9° |
| C08 | C09 | H091 | 90.0° | 109.5° |
| C08 | C09 | H093 | 90.0° | 109.5° |
| C08 | C09 | H092 | 90.0° | 109.5° |
| C08 | C10 | CL11 | 90.0° | 120.0° |
| C08 | C10 | C12 | 90.0° | 120.0° |
| CL11 | C10 | C12 | 90.0° | 120.0° |
| C10 | C12 | C05 | 90.0° | 119.9° |
| C10 | C12 | H121 | 90.0° | 120.0° |
| C05 | C12 | H121 | 90.0° | 120.0° |
| H012 | C01 | H013 | 90.0° | 109.4° |
| H012 | C01 | H011 | 90.0° | 109.5° |
| H013 | C01 | H011 | 90.0° | 109.4° |
| H091 | C09 | H093 | 90.0° | 109.5° |
| H091 | C09 | H092 | 90.0° | 109.5° |
| H093 | C09 | H092 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | N04 | 90.0° | 180.0° |
| C01 | C02 | N04 | C05 | 90.0° | 175.3° |
| C02 | C01 | H012 | H013 | 90.0° | 120.0° |
| C02 | C01 | H012 | H011 | 90.0° | 120.1° |
| C02 | C01 | H013 | H011 | 90.0° | 120.0° |
| C01 | C02 | N04 | H041 | 90.0° | 4.6° |
| O03 | C02 | N04 | C05 | 90.0° | 4.6° |
| O03 | C02 | C01 | H012 | 90.0° | 180.0° |
| O03 | C02 | C01 | H013 | 90.0° | 60.0° |
| O03 | C02 | C01 | H011 | 90.0° | 59.9° |
| O03 | C02 | N04 | H041 | 90.0° | 175.4° |
| C02 | N04 | C05 | H041 | 90.0° | 180.0° |
| C02 | N04 | C05 | C06 | 90.0° | 145.0° |
| C02 | N04 | C05 | C12 | 90.0° | 35.1° |
| N04 | C02 | C01 | H012 | 90.0° | 0.0° |
| N04 | C02 | C01 | H013 | 90.0° | 120.0° |
| N04 | C02 | C01 | H011 | 90.0° | 120.1° |
| N04 | C05 | C06 | C12 | 90.0° | 179.9° |
| N04 | C05 | C06 | C07 | 90.0° | 180.0° |
| N04 | C05 | C12 | C10 | 90.0° | 179.9° |
| N04 | C05 | C12 | H121 | 90.0° | 0.0° |
| N04 | C05 | C06 | H061 | 90.0° | 0.1° |
| C05 | C06 | C07 | H061 | 90.0° | 179.9° |
| C05 | C06 | C07 | C08 | 90.0° | 0.1° |
| C06 | C05 | C12 | C10 | 90.0° | 0.0° |
| C06 | C05 | C12 | H121 | 90.0° | 179.9° |
| C05 | C06 | C07 | H071 | 90.0° | 180.0° |
| C06 | C05 | N04 | H041 | 90.0° | 35.0° |
| C06 | C07 | C08 | H071 | 90.0° | 179.9° |
| C06 | C07 | C08 | C09 | 90.0° | 180.0° |
| C06 | C07 | C08 | C10 | 90.0° | 0.0° |
| C07 | C06 | C05 | C12 | 90.0° | 0.1° |
| C07 | C08 | C09 | C10 | 90.0° | 180.0° |
| C07 | C08 | C10 | CL11 | 90.0° | 179.7° |
| C07 | C08 | C10 | C12 | 90.0° | 0.0° |
| C08 | C07 | C06 | H061 | 90.0° | 180.0° |
| C07 | C08 | C09 | H091 | 90.0° | 90.0° |
| C07 | C08 | C09 | H093 | 90.0° | 30.0° |
| C07 | C08 | C09 | H092 | 90.0° | 149.9° |
| C09 | C08 | C10 | CL11 | 90.0° | 0.3° |
| C09 | C08 | C10 | C12 | 90.0° | 180.0° |
| C09 | C08 | C07 | H071 | 90.0° | 0.0° |
| C08 | C09 | H091 | H093 | 90.0° | 120.0° |
| C08 | C09 | H091 | H092 | 90.0° | 120.0° |
| C08 | C09 | H093 | H092 | 90.0° | 119.9° |
| C08 | C10 | CL11 | C12 | 90.0° | 179.7° |
| C08 | C10 | C12 | C05 | 90.0° | 0.0° |
| C08 | C10 | C12 | H121 | 90.0° | 180.0° |
| C10 | C08 | C07 | H071 | 90.0° | 180.0° |
| C10 | C08 | C09 | H091 | 90.0° | 90.0° |
| C10 | C08 | C09 | H093 | 90.0° | 150.0° |
| C10 | C08 | C09 | H092 | 90.0° | 30.1° |
| CL11 | C10 | C12 | C05 | 90.0° | 179.7° |
| CL11 | C10 | C12 | H121 | 90.0° | 0.3° |
| C10 | C12 | C05 | H121 | 90.0° | 180.0° |
| C12 | C05 | C06 | H061 | 90.0° | 180.0° |
| C12 | C05 | N04 | H041 | 90.0° | 144.9° |
| H012 | C01 | H013 | H011 | 90.0° | 119.9° |
| H061 | C06 | C07 | H071 | 90.0° | 0.1° |
| H091 | C09 | H093 | H092 | 90.0° | 120.0° |
