A1I6E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| N05 | C04 | doub | 1.32Å | 1.32Å | Aromatic |
| C06 | N05 | sing | 1.32Å | 1.33Å | Aromatic |
| N07 | C06 | sing | 1.38Å | 1.45Å | |
| C08 | N07 | sing | 1.47Å | 1.44Å | |
| C02 | C01 | sing | 1.40Å | 1.40Å | Aromatic |
| C09 | C01 | sing | 1.47Å | 1.55Å | |
| N10 | C09 | sing | 1.35Å | 1.44Å | |
| O11 | C09 | doub | 1.22Å | 1.18Å | |
| C01 | C06 | doub | 1.41Å | 1.40Å | Aromatic |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H083 | sing | 1.09Å | 1.10Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N10 | H102 | sing | 0.97Å | 1.00Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C03 | C04 | 119.3° | 119.5° |
| C03 | C02 | C01 | 118.0° | 118.4° |
| C03 | C02 | H021 | 121.0° | 120.8° |
| C02 | C03 | H031 | 120.4° | 120.3° |
| C03 | C04 | N05 | 121.2° | 121.2° |
| C04 | C03 | H031 | 120.3° | 120.3° |
| C03 | C04 | H041 | 119.4° | 119.4° |
| C04 | N05 | C06 | 121.5° | 121.8° |
| N05 | C04 | H041 | 119.4° | 119.4° |
| N05 | C06 | N07 | 120.1° | 119.8° |
| N05 | C06 | C01 | 120.2° | 120.3° |
| C06 | N07 | C08 | 121.9° | 120.0° |
| N07 | C06 | C01 | 119.7° | 119.8° |
| C06 | N07 | H071 | 106.3° | 120.0° |
| N07 | C08 | H081 | 109.5° | 109.4° |
| N07 | C08 | H082 | 109.5° | 109.4° |
| N07 | C08 | H083 | 109.4° | 109.5° |
| C08 | N07 | H071 | 106.3° | 120.0° |
| C02 | C01 | C09 | 119.3° | 120.6° |
| C02 | C01 | C06 | 119.7° | 118.8° |
| C01 | C02 | H021 | 121.0° | 120.8° |
| C01 | C09 | N10 | 120.3° | 120.0° |
| C01 | C09 | O11 | 121.8° | 120.0° |
| C09 | C01 | C06 | 120.9° | 120.6° |
| N10 | C09 | O11 | 117.9° | 120.0° |
| C09 | N10 | H102 | 120.0° | 120.0° |
| C09 | N10 | H101 | 120.0° | 119.9° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H081 | C08 | H083 | 109.5° | 109.5° |
| H082 | C08 | H083 | 109.5° | 109.5° |
| H102 | N10 | H101 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | N05 | 0.2° | 0.0° |
| C03 | C02 | C01 | H021 | 180.0° | 180.0° |
| C03 | C02 | C01 | C09 | 180.0° | 179.7° |
| C03 | C02 | C01 | C06 | 0.5° | 0.0° |
| C02 | C03 | C04 | H041 | 179.8° | 180.0° |
| C03 | C04 | N05 | H041 | 180.0° | 180.0° |
| C03 | C04 | N05 | C06 | 0.4° | 0.0° |
| C04 | C03 | C02 | C01 | 0.1° | 0.0° |
| C04 | C03 | C02 | H021 | 179.9° | 180.0° |
| C04 | N05 | C06 | N07 | 179.8° | 179.9° |
| C04 | N05 | C06 | C01 | 1.0° | 0.0° |
| N05 | C04 | C03 | H031 | 179.8° | 179.9° |
| N05 | C06 | N07 | C01 | 179.2° | 179.9° |
| N05 | C06 | N07 | C08 | 18.8° | 5.4° |
| N05 | C06 | C01 | C02 | 1.1° | 0.0° |
| N05 | C06 | C01 | C09 | 179.5° | 179.7° |
| C06 | N05 | C04 | H041 | 179.7° | 180.0° |
| N05 | C06 | N07 | H071 | 140.5° | 174.6° |
| C06 | N07 | C08 | H071 | 121.7° | 180.0° |
| N07 | C06 | C01 | C02 | 179.7° | 180.0° |
| N07 | C06 | C01 | C09 | 0.3° | 0.2° |
| C06 | N07 | C08 | H081 | 180.0° | 60.0° |
| C06 | N07 | C08 | H082 | 60.0° | 60.0° |
| C06 | N07 | C08 | H083 | 60.0° | 180.0° |
| C08 | N07 | C06 | C01 | 162.0° | 174.5° |
| N07 | C08 | H081 | H082 | 120.0° | 119.9° |
| N07 | C08 | H081 | H083 | 120.0° | 120.0° |
| N07 | C08 | H082 | H083 | 120.0° | 120.0° |
| C02 | C01 | C09 | C06 | 179.5° | 179.7° |
| C02 | C01 | C09 | N10 | 19.9° | 5.7° |
| C02 | C01 | C09 | O11 | 159.8° | 174.3° |
| C01 | C02 | C03 | H031 | 179.9° | 179.9° |
| C01 | C09 | N10 | O11 | 179.7° | 180.0° |
| C09 | C01 | C02 | H021 | 0.0° | 0.3° |
| C01 | C09 | N10 | H102 | 179.7° | 0.1° |
| C01 | C09 | N10 | H101 | 0.3° | 180.0° |
| N10 | C09 | C01 | C06 | 159.6° | 174.0° |
| C09 | N10 | H102 | H101 | 180.0° | 179.9° |
| O11 | C09 | C01 | C06 | 20.7° | 6.0° |
| O11 | C09 | N10 | H102 | 0.0° | 179.9° |
| O11 | C09 | N10 | H101 | 180.0° | 0.0° |
| C06 | C01 | C02 | H021 | 179.5° | 180.0° |
| C01 | C06 | N07 | H071 | 40.3° | 5.5° |
| H021 | C02 | C03 | H031 | 0.1° | 0.0° |
| H031 | C03 | C04 | H041 | 0.2° | 0.0° |
| H081 | C08 | H082 | H083 | 120.0° | 120.1° |
| H081 | C08 | N07 | H071 | 58.3° | 120.0° |
| H082 | C08 | N07 | H071 | 178.3° | 120.0° |
| H083 | C08 | N07 | H071 | 61.7° | 0.0° |
