A1IAQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NO | CC2 | sing | 1.40Å | 1.32Å | |
| CC2 | CC5 | doub | 1.35Å | 1.33Å | Aromatic |
| CC2 | NC1 | sing | 1.37Å | 1.33Å | Aromatic |
| CC5 | NC4 | sing | 1.34Å | 1.32Å | Aromatic |
| NC1 | CB5 | sing | 1.47Å | 1.48Å | |
| NC1 | CC3 | sing | 1.36Å | 1.33Å | Aromatic |
| CB5 | CB6 | sing | 1.53Å | 1.53Å | |
| NC4 | CC3 | doub | 1.30Å | 1.33Å | Aromatic |
| CC3 | CA5 | sing | 1.51Å | 1.52Å | |
| OHD | CB6 | sing | 1.43Å | 1.42Å | |
| OHD | H1 | sing | 0.97Å | 0.95Å | |
| CB6 | H2 | sing | 1.09Å | 1.10Å | |
| CB6 | H3 | sing | 1.09Å | 1.10Å | |
| CB5 | H4 | sing | 1.09Å | 1.10Å | |
| CB5 | H5 | sing | 1.09Å | 1.10Å | |
| CA5 | H6 | sing | 1.09Å | 1.10Å | |
| CA5 | H7 | sing | 1.09Å | 1.10Å | |
| CA5 | H8 | sing | 1.09Å | 1.10Å | |
| CC5 | H9 | sing | 1.08Å | 1.08Å | |
| NO | H10 | sing | 0.97Å | 1.00Å | |
| NO | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NO | CC2 | CC5 | 129.6° | 126.6° |
| NO | CC2 | NC1 | 122.4° | 126.6° |
| CC2 | NO | H10 | 109.5° | 120.0° |
| CC2 | NO | H11 | 109.5° | 120.0° |
| CC5 | CC2 | NC1 | 108.0° | 106.8° |
| CC2 | CC5 | NC4 | 109.7° | 108.1° |
| CC2 | CC5 | H9 | 125.2° | 126.0° |
| CC2 | NC1 | CB5 | 128.4° | 126.5° |
| CC2 | NC1 | CC3 | 106.2° | 107.1° |
| CC5 | NC4 | CC3 | 105.5° | 109.4° |
| NC4 | CC5 | H9 | 125.1° | 125.9° |
| CB5 | NC1 | CC3 | 125.4° | 126.5° |
| NC1 | CB5 | CB6 | 112.0° | 109.5° |
| NC1 | CB5 | H4 | 108.8° | 109.4° |
| NC1 | CB5 | H5 | 108.8° | 109.4° |
| NC1 | CC3 | NC4 | 110.6° | 108.6° |
| NC1 | CC3 | CA5 | 125.2° | 125.7° |
| CB5 | CB6 | OHD | 110.7° | 109.5° |
| CB5 | CB6 | H2 | 109.2° | 109.4° |
| CB5 | CB6 | H3 | 109.1° | 109.5° |
| CB6 | CB5 | H4 | 108.8° | 109.4° |
| CB6 | CB5 | H5 | 108.8° | 109.5° |
| NC4 | CC3 | CA5 | 124.2° | 125.7° |
| CC3 | CA5 | H6 | 109.5° | 109.5° |
| CC3 | CA5 | H7 | 109.5° | 109.5° |
| CC3 | CA5 | H8 | 109.5° | 109.4° |
| CB6 | OHD | H1 | 109.5° | 113.9° |
| OHD | CB6 | H2 | 109.2° | 109.5° |
| OHD | CB6 | H3 | 109.2° | 109.5° |
| H2 | CB6 | H3 | 109.5° | 109.5° |
| H4 | CB5 | H5 | 109.5° | 109.5° |
| H6 | CA5 | H7 | 109.5° | 109.5° |
| H6 | CA5 | H8 | 109.5° | 109.4° |
| H7 | CA5 | H8 | 109.5° | 109.5° |
| H10 | NO | H11 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NO | CC2 | CC5 | NC1 | 179.4° | 179.6° |
| NO | CC2 | CC5 | NC4 | 178.9° | 180.0° |
| NO | CC2 | NC1 | CB5 | 0.2° | 0.2° |
| NO | CC2 | NC1 | CC3 | 180.0° | 180.0° |
| NO | CC2 | CC5 | H9 | 1.1° | 0.3° |
| CC2 | NO | H10 | H11 | 120.0° | 180.0° |
| CC2 | CC5 | NC4 | H9 | 180.0° | 179.8° |
| CC5 | CC2 | NC1 | CB5 | 179.2° | 179.8° |
| CC5 | CC2 | NC1 | CC3 | 0.6° | 0.4° |
| CC2 | CC5 | NC4 | CC3 | 2.1° | 0.2° |
| CC5 | CC2 | NO | H10 | 180.0° | 0.0° |
| CC5 | CC2 | NO | H11 | 60.0° | 180.0° |
| NC1 | CC2 | CC5 | NC4 | 1.7° | 0.4° |
| CC2 | NC1 | CB5 | CC3 | 179.8° | 179.8° |
| CC2 | NC1 | CB5 | CB6 | 89.3° | 90.3° |
| CC2 | NC1 | CC3 | NC4 | 0.8° | 0.2° |
| CC2 | NC1 | CC3 | CA5 | 179.9° | 179.8° |
| CC2 | NC1 | CB5 | H4 | 150.4° | 149.7° |
| CC2 | NC1 | CB5 | H5 | 31.1° | 29.8° |
| NC1 | CC2 | CC5 | H9 | 178.3° | 179.9° |
| NC1 | CC2 | NO | H10 | 0.7° | 179.5° |
| NC1 | CC2 | NO | H11 | 119.3° | 0.5° |
| CC5 | NC4 | CC3 | NC1 | 1.8° | 0.0° |
| CC5 | NC4 | CC3 | CA5 | 179.1° | 180.0° |
| NC1 | CB5 | CB6 | H4 | 120.4° | 119.9° |
| NC1 | CB5 | CB6 | H5 | 120.4° | 120.0° |
| CB5 | NC1 | CC3 | NC4 | 179.4° | 180.0° |
| CB5 | NC1 | CC3 | CA5 | 0.3° | 0.1° |
| NC1 | CB5 | CB6 | OHD | 61.5° | 180.0° |
| NC1 | CB5 | CB6 | H2 | 58.7° | 60.0° |
| NC1 | CB5 | CB6 | H3 | 178.3° | 60.0° |
| NC1 | CB5 | H4 | H5 | 118.8° | 119.9° |
| CC3 | NC1 | CB5 | CB6 | 91.0° | 89.9° |
| NC1 | CC3 | NC4 | CA5 | 179.1° | 180.0° |
| CC3 | NC1 | CB5 | H4 | 29.4° | 30.0° |
| CC3 | NC1 | CB5 | H5 | 148.6° | 150.0° |
| NC1 | CC3 | CA5 | H6 | 179.0° | 89.9° |
| NC1 | CC3 | CA5 | H7 | 61.0° | 150.0° |
| NC1 | CC3 | CA5 | H8 | 59.0° | 30.0° |
| CB5 | CB6 | OHD | H2 | 120.2° | 120.0° |
| CB5 | CB6 | OHD | H3 | 120.2° | 120.0° |
| CB5 | CB6 | OHD | H1 | 180.0° | 180.0° |
| CB5 | CB6 | H2 | H3 | 119.4° | 120.0° |
| CB6 | CB5 | H4 | H5 | 118.9° | 120.1° |
| NC4 | CC3 | CA5 | H6 | 0.0° | 90.0° |
| NC4 | CC3 | CA5 | H7 | 120.0° | 30.0° |
| NC4 | CC3 | CA5 | H8 | 120.0° | 150.0° |
| CC3 | NC4 | CC5 | H9 | 177.8° | 180.0° |
| CC3 | CA5 | H6 | H7 | 120.0° | 120.0° |
| CC3 | CA5 | H6 | H8 | 120.0° | 120.0° |
| CC3 | CA5 | H7 | H8 | 120.0° | 120.0° |
| OHD | CB6 | H2 | H3 | 119.5° | 120.1° |
| OHD | CB6 | CB5 | H4 | 178.1° | 60.0° |
| OHD | CB6 | CB5 | H5 | 58.8° | 60.0° |
| H1 | OHD | CB6 | H2 | 59.8° | 60.0° |
| H1 | OHD | CB6 | H3 | 59.9° | 60.0° |
| H2 | CB6 | CB5 | H4 | 61.7° | 179.9° |
| H2 | CB6 | CB5 | H5 | 179.0° | 60.0° |
| H3 | CB6 | CB5 | H4 | 57.9° | 60.0° |
| H3 | CB6 | CB5 | H5 | 61.3° | 180.0° |
| H6 | CA5 | H7 | H8 | 120.0° | 120.0° |
