A1IIQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.51Å | 1.53Å | |
| C02 | C03 | sing | 1.51Å | 1.53Å | |
| C04 | C03 | sing | 1.40Å | 1.40Å | Aromatic |
| C04 | N06 | doub | 1.31Å | 1.32Å | Aromatic |
| C03 | C09 | doub | 1.36Å | 1.39Å | Aromatic |
| N06 | N07 | sing | 1.40Å | 1.36Å | Aromatic |
| C09 | N07 | sing | 1.35Å | 1.31Å | Aromatic |
| C09 | N10 | sing | 1.39Å | 1.45Å | |
| N07 | C08 | sing | 1.47Å | 1.45Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| N10 | H12 | sing | 0.97Å | 1.00Å | |
| N10 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 115.4° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 108.0° | 109.5° |
| C01 | C02 | H5 | 108.0° | 109.4° |
| C05 | C04 | C03 | 127.9° | 125.8° |
| C05 | C04 | N06 | 124.8° | 125.8° |
| C04 | C05 | H6 | 109.5° | 109.5° |
| C04 | C05 | H7 | 109.4° | 109.5° |
| C04 | C05 | H8 | 109.5° | 109.5° |
| C02 | C03 | C04 | 128.4° | 126.1° |
| C02 | C03 | C09 | 125.5° | 126.1° |
| C03 | C02 | H4 | 108.0° | 109.5° |
| C03 | C02 | H5 | 108.0° | 109.5° |
| C03 | C04 | N06 | 107.2° | 108.4° |
| C04 | C03 | C09 | 106.1° | 107.7° |
| C04 | N06 | N07 | 109.4° | 108.4° |
| C03 | C09 | N07 | 108.3° | 107.6° |
| C03 | C09 | N10 | 127.2° | 126.2° |
| N06 | N07 | C09 | 109.0° | 107.9° |
| N06 | N07 | C08 | 126.4° | 126.1° |
| N07 | C09 | N10 | 124.5° | 126.2° |
| C09 | N07 | C08 | 124.6° | 126.0° |
| C09 | N10 | H12 | 109.5° | 120.0° |
| C09 | N10 | H13 | 109.4° | 120.0° |
| N07 | C08 | H9 | 109.5° | 109.5° |
| N07 | C08 | H10 | 109.5° | 109.5° |
| N07 | C08 | H11 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H4 | C02 | H5 | 109.5° | 109.4° |
| H6 | C05 | H7 | 109.5° | 109.4° |
| H6 | C05 | H8 | 109.4° | 109.4° |
| H7 | C05 | H8 | 109.5° | 109.5° |
| H9 | C08 | H10 | 109.4° | 109.5° |
| H9 | C08 | H11 | 109.5° | 109.5° |
| H10 | C08 | H11 | 109.5° | 109.4° |
| H12 | N10 | H13 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H4 | 120.9° | 120.1° |
| C01 | C02 | C03 | H5 | 120.9° | 120.0° |
| C01 | C02 | C03 | C04 | 98.9° | 89.7° |
| C01 | C02 | C03 | C09 | 83.4° | 90.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.1° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 117.3° | 120.0° |
| C05 | C04 | C03 | C02 | 2.8° | 0.0° |
| C05 | C04 | C03 | N06 | 178.6° | 180.0° |
| C05 | C04 | C03 | C09 | 179.2° | 179.7° |
| C05 | C04 | N06 | N07 | 179.1° | 179.9° |
| C04 | C05 | H6 | H7 | 120.0° | 120.0° |
| C04 | C05 | H6 | H8 | 120.0° | 120.0° |
| C04 | C05 | H7 | H8 | 120.0° | 120.1° |
| C02 | C03 | C04 | C09 | 178.0° | 179.7° |
| C02 | C03 | C04 | N06 | 178.6° | 180.0° |
| C02 | C03 | C09 | N07 | 178.6° | 180.0° |
| C02 | C03 | C09 | N10 | 0.6° | 0.0° |
| C03 | C02 | C01 | H1 | 180.0° | 60.0° |
| C03 | C02 | C01 | H2 | 60.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 180.0° |
| C03 | C02 | H4 | H5 | 117.3° | 120.0° |
| C03 | C04 | N06 | N07 | 0.4° | 0.1° |
| C04 | C03 | C09 | N07 | 0.5° | 0.3° |
| C04 | C03 | C09 | N10 | 178.7° | 179.7° |
| C04 | C03 | C02 | H4 | 21.9° | 150.3° |
| C04 | C03 | C02 | H5 | 140.2° | 30.3° |
| C03 | C04 | C05 | H6 | 178.4° | 90.0° |
| C03 | C04 | C05 | H7 | 58.4° | 150.0° |
| C03 | C04 | C05 | H8 | 61.6° | 30.0° |
| N06 | C04 | C03 | C09 | 0.6° | 0.3° |
| C04 | N06 | N07 | C09 | 0.0° | 0.0° |
| C04 | N06 | N07 | C08 | 179.7° | 179.9° |
| N06 | C04 | C05 | H6 | 0.0° | 90.0° |
| N06 | C04 | C05 | H7 | 120.0° | 30.0° |
| N06 | C04 | C05 | H8 | 120.0° | 150.0° |
| C03 | C09 | N07 | N06 | 0.3° | 0.2° |
| C03 | C09 | N07 | N10 | 179.3° | 180.0° |
| C03 | C09 | N07 | C08 | 179.9° | 180.0° |
| C09 | C03 | C02 | H4 | 155.7° | 30.0° |
| C09 | C03 | C02 | H5 | 37.5° | 150.0° |
| C03 | C09 | N10 | H12 | 180.0° | 0.0° |
| C03 | C09 | N10 | H13 | 60.0° | 180.0° |
| N06 | N07 | C09 | C08 | 179.8° | 179.8° |
| N06 | N07 | C09 | N10 | 178.9° | 179.8° |
| N06 | N07 | C08 | H9 | 0.0° | 90.2° |
| N06 | N07 | C08 | H10 | 120.0° | 29.8° |
| N06 | N07 | C08 | H11 | 120.0° | 149.8° |
| C09 | N07 | C08 | H9 | 179.7° | 90.0° |
| C09 | N07 | C08 | H10 | 59.7° | 150.0° |
| C09 | N07 | C08 | H11 | 60.3° | 30.0° |
| N07 | C09 | N10 | H12 | 0.9° | 180.0° |
| N07 | C09 | N10 | H13 | 119.1° | 0.0° |
| N10 | C09 | N07 | C08 | 0.8° | 0.0° |
| C09 | N10 | H12 | H13 | 119.9° | 180.0° |
| N07 | C08 | H9 | H10 | 120.0° | 120.0° |
| N07 | C08 | H9 | H11 | 120.0° | 120.0° |
| N07 | C08 | H10 | H11 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 59.1° | 60.0° |
| H1 | C01 | C02 | H5 | 59.1° | 180.0° |
| H2 | C01 | C02 | H4 | 60.8° | 179.9° |
| H2 | C01 | C02 | H5 | 179.1° | 60.0° |
| H3 | C01 | C02 | H4 | 179.2° | 60.0° |
| H3 | C01 | C02 | H5 | 60.9° | 60.0° |
| H6 | C05 | H7 | H8 | 120.0° | 120.0° |
| H9 | C08 | H10 | H11 | 120.0° | 120.0° |






