A1I94
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C03 | C02 | sing | 1.51Å | 1.54Å | |
| N04 | C03 | doub | 1.29Å | 1.34Å | Aromatic |
| C05 | N04 | sing | 1.31Å | 1.44Å | Aromatic |
| C06 | C05 | doub | 1.36Å | 1.40Å | Aromatic |
| S07 | C06 | sing | 1.76Å | 1.75Å | Aromatic |
| C08 | C06 | sing | 1.47Å | 1.50Å | |
| O09 | C08 | doub | 1.22Å | 1.22Å | |
| N10 | C08 | sing | 1.35Å | 1.43Å | |
| S11 | N10 | sing | 1.66Å | 1.69Å | |
| C12 | S11 | sing | 1.81Å | 1.75Å | |
| O13 | S11 | doub | 1.42Å | 1.43Å | |
| O14 | S11 | doub | 1.42Å | 1.42Å | |
| C03 | S07 | sing | 1.71Å | 1.80Å | Aromatic |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 114.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H022 | 108.2° | 109.5° |
| C01 | C02 | H021 | 108.2° | 109.5° |
| C02 | C03 | N04 | 131.1° | 124.8° |
| C02 | C03 | S07 | 117.2° | 124.8° |
| C03 | C02 | H022 | 108.2° | 109.4° |
| C03 | C02 | H021 | 108.2° | 109.5° |
| C03 | N04 | C05 | 111.7° | 117.4° |
| N04 | C03 | S07 | 111.7° | 110.4° |
| N04 | C05 | C06 | 116.6° | 114.2° |
| N04 | C05 | H051 | 121.7° | 122.9° |
| C05 | C06 | S07 | 108.0° | 107.7° |
| C05 | C06 | C08 | 129.9° | 126.2° |
| C06 | C05 | H051 | 121.7° | 122.9° |
| S07 | C06 | C08 | 122.1° | 126.1° |
| C06 | S07 | C03 | 92.0° | 90.3° |
| C06 | C08 | O09 | 121.1° | 119.9° |
| C06 | C08 | N10 | 124.1° | 120.0° |
| O09 | C08 | N10 | 114.8° | 120.1° |
| C08 | N10 | S11 | 125.9° | 120.0° |
| C08 | N10 | H101 | 117.0° | 120.0° |
| N10 | S11 | C12 | 107.8° | 104.4° |
| N10 | S11 | O13 | 105.9° | 104.3° |
| N10 | S11 | O14 | 108.9° | 104.3° |
| S11 | N10 | H101 | 117.1° | 120.0° |
| C12 | S11 | O13 | 108.9° | 110.5° |
| C12 | S11 | O14 | 109.4° | 110.5° |
| S11 | C12 | H123 | 109.5° | 109.5° |
| S11 | C12 | H121 | 109.5° | 109.5° |
| S11 | C12 | H122 | 109.4° | 109.5° |
| O13 | S11 | O14 | 115.8° | 121.0° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H123 | C12 | H121 | 109.5° | 109.4° |
| H123 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H022 | 120.7° | 120.0° |
| C01 | C02 | C03 | H021 | 120.8° | 120.1° |
| C01 | C02 | C03 | N04 | 113.5° | 90.3° |
| C01 | C02 | C03 | S07 | 65.8° | 90.1° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.1° |
| C01 | C02 | H022 | H021 | 117.7° | 120.0° |
| C02 | C03 | N04 | S07 | 179.3° | 179.7° |
| C02 | C03 | N04 | C05 | 178.9° | 180.0° |
| C02 | C03 | S07 | C06 | 179.3° | 180.0° |
| C03 | C02 | C01 | H012 | 180.0° | 60.0° |
| C03 | C02 | C01 | H013 | 60.0° | 180.0° |
| C03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C03 | C02 | H022 | H021 | 117.7° | 120.0° |
| C03 | N04 | C05 | C06 | 0.5° | 0.1° |
| N04 | C03 | S07 | C06 | 0.1° | 0.3° |
| N04 | C03 | C02 | H022 | 125.8° | 29.6° |
| N04 | C03 | C02 | H021 | 7.3° | 149.6° |
| C03 | N04 | C05 | H051 | 179.5° | 180.0° |
| N04 | C05 | C06 | H051 | 180.0° | 179.9° |
| N04 | C05 | C06 | S07 | 0.4° | 0.1° |
| N04 | C05 | C06 | C08 | 179.3° | 180.0° |
| C05 | N04 | C03 | S07 | 0.3° | 0.3° |
| C05 | C06 | S07 | C08 | 179.8° | 179.8° |
| C05 | C06 | C08 | O09 | 3.1° | 0.0° |
| C05 | C06 | C08 | N10 | 176.5° | 179.9° |
| C05 | C06 | S07 | C03 | 0.2° | 0.2° |
| S07 | C06 | C08 | O09 | 176.6° | 179.8° |
| S07 | C06 | C08 | N10 | 3.8° | 0.1° |
| S07 | C06 | C05 | H051 | 179.6° | 179.7° |
| C06 | C08 | O09 | N10 | 179.7° | 179.9° |
| C06 | C08 | N10 | S11 | 179.9° | 180.0° |
| C08 | C06 | S07 | C03 | 179.6° | 179.9° |
| C08 | C06 | C05 | H051 | 0.7° | 0.1° |
| C06 | C08 | N10 | H101 | 0.1° | 0.1° |
| O09 | C08 | N10 | S11 | 0.4° | 0.1° |
| O09 | C08 | N10 | H101 | 179.6° | 180.0° |
| C08 | N10 | S11 | H101 | 180.0° | 179.9° |
| C08 | N10 | S11 | C12 | 164.0° | 65.0° |
| C08 | N10 | S11 | O13 | 79.6° | 51.0° |
| C08 | N10 | S11 | O14 | 45.5° | 178.9° |
| N10 | S11 | C12 | O13 | 114.4° | 111.6° |
| N10 | S11 | C12 | O14 | 118.2° | 111.7° |
| N10 | S11 | O13 | O14 | 120.7° | 116.8° |
| N10 | S11 | C12 | H123 | 180.0° | 60.0° |
| N10 | S11 | C12 | H121 | 60.0° | 60.0° |
| N10 | S11 | C12 | H122 | 60.0° | 180.0° |
| C12 | S11 | O13 | O14 | 123.7° | 131.5° |
| S11 | C12 | H123 | H121 | 120.0° | 120.0° |
| S11 | C12 | H123 | H122 | 120.0° | 120.1° |
| S11 | C12 | H121 | H122 | 120.0° | 120.1° |
| C12 | S11 | N10 | H101 | 16.0° | 115.0° |
| O13 | S11 | C12 | H123 | 65.6° | 51.6° |
| O13 | S11 | C12 | H121 | 54.4° | 171.6° |
| O13 | S11 | C12 | H122 | 174.4° | 68.4° |
| O13 | S11 | N10 | H101 | 100.4° | 128.9° |
| O14 | S11 | C12 | H123 | 61.8° | 171.6° |
| O14 | S11 | C12 | H121 | 178.2° | 51.7° |
| O14 | S11 | C12 | H122 | 58.2° | 68.4° |
| O14 | S11 | N10 | H101 | 134.5° | 1.0° |
| S07 | C03 | C02 | H022 | 54.9° | 150.0° |
| S07 | C03 | C02 | H021 | 173.4° | 30.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | C02 | H022 | 59.2° | 180.0° |
| H012 | C01 | C02 | H021 | 59.3° | 60.0° |
| H013 | C01 | C02 | H022 | 60.8° | 60.0° |
| H013 | C01 | C02 | H021 | 179.3° | 60.0° |
| H011 | C01 | C02 | H022 | 179.2° | 60.0° |
| H011 | C01 | C02 | H021 | 60.7° | 180.0° |
| H123 | C12 | H121 | H122 | 120.0° | 120.0° |
