X89
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | CBA | sing | 1.43Å | 1.40Å | |
| O | CBB | sing | 1.43Å | 1.41Å | |
| N1 | C1 | sing | 1.47Å | 1.53Å | |
| C1 | CBA | sing | 1.53Å | 1.55Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | N1 | sing | 1.35Å | 1.35Å | Aromatic |
| C5 | N1 | sing | 1.37Å | 1.39Å | Aromatic |
| N3 | C2 | doub | 1.30Å | 1.36Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | C4 | sing | 1.34Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.36Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C2A | CL2A | sing | 1.74Å | 1.75Å | |
| C2B | CL2B | sing | 1.74Å | 1.81Å | |
| C4A | CL4A | sing | 1.74Å | 1.80Å | |
| C4B | CL4B | sing | 1.74Å | 1.77Å | |
| CBA | C1A | sing | 1.51Å | 1.51Å | |
| C6A | C1A | doub | 1.38Å | 1.37Å | Aromatic |
| C1A | C2A | sing | 1.38Å | 1.38Å | Aromatic |
| C6B | C1B | doub | 1.38Å | 1.41Å | Aromatic |
| C1B | CBB | sing | 1.51Å | 1.51Å | |
| C1B | C2B | sing | 1.38Å | 1.37Å | Aromatic |
| C2A | C3A | doub | 1.38Å | 1.38Å | Aromatic |
| C3B | C2B | doub | 1.38Å | 1.39Å | Aromatic |
| C4A | C3A | sing | 1.38Å | 1.39Å | Aromatic |
| C3A | HC3 | sing | 1.08Å | 1.08Å | |
| C4B | C3B | sing | 1.38Å | 1.39Å | Aromatic |
| C3B | HC3A | sing | 1.08Å | 1.08Å | |
| C5A | C4A | doub | 1.38Å | 1.40Å | Aromatic |
| C5B | C4B | doub | 1.38Å | 1.37Å | Aromatic |
| C6A | C5A | sing | 1.38Å | 1.38Å | Aromatic |
| C5A | HC5 | sing | 1.08Å | 1.08Å | |
| C5B | C6B | sing | 1.38Å | 1.39Å | Aromatic |
| C5B | HC5A | sing | 1.08Å | 1.08Å | |
| C6A | HC6 | sing | 1.08Å | 1.08Å | |
| C6B | HC6A | sing | 1.08Å | 1.08Å | |
| CBA | HCB | sing | 1.09Å | 1.10Å | |
| CBB | HCBA | sing | 1.09Å | 1.10Å | |
| CBB | HCBB | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CBA | O | CBB | 110.5° | 114.0° |
| O | CBA | C1 | 110.9° | 109.5° |
| O | CBA | C1A | 106.1° | 109.5° |
| O | CBA | HCB | 111.5° | 109.5° |
| O | CBB | C1B | 109.6° | 109.5° |
| O | CBB | HCBA | 109.4° | 109.5° |
| O | CBB | HCBB | 109.5° | 109.4° |
| N1 | C1 | CBA | 113.4° | 109.4° |
| N1 | C1 | H1 | 108.2° | 109.4° |
| N1 | C1 | H1A | 108.2° | 109.4° |
| C1 | N1 | C2 | 125.3° | 126.4° |
| C1 | N1 | C5 | 126.9° | 126.4° |
| CBA | C1 | H1 | 108.2° | 109.5° |
| CBA | C1 | H1A | 108.2° | 109.5° |
| C1 | CBA | C1A | 111.4° | 109.4° |
| C1 | CBA | HCB | 106.1° | 109.5° |
| H1 | C1 | H1A | 110.7° | 109.5° |
| C2 | N1 | C5 | 107.8° | 107.2° |
| N1 | C2 | N3 | 111.5° | 108.7° |
| N1 | C2 | H2 | 124.3° | 125.6° |
| N1 | C5 | C4 | 106.4° | 106.8° |
| N1 | C5 | H5 | 126.8° | 126.6° |
| N3 | C2 | H2 | 124.2° | 125.7° |
| C2 | N3 | C4 | 103.9° | 109.3° |
| N3 | C4 | C5 | 110.4° | 108.0° |
| N3 | C4 | H4 | 124.8° | 126.0° |
| C5 | C4 | H4 | 124.8° | 126.0° |
| C4 | C5 | H5 | 126.8° | 126.6° |
| CL2A | C2A | C1A | 118.3° | 120.0° |
| CL2A | C2A | C3A | 118.1° | 120.0° |
| CL2B | C2B | C1B | 121.0° | 120.0° |
| CL2B | C2B | C3B | 120.4° | 119.9° |
| CL4A | C4A | C3A | 117.7° | 120.0° |
| CL4A | C4A | C5A | 121.3° | 120.0° |
| CL4B | C4B | C3B | 116.1° | 120.0° |
| CL4B | C4B | C5B | 122.1° | 120.0° |
| CBA | C1A | C6A | 121.1° | 120.0° |
| CBA | C1A | C2A | 118.9° | 120.0° |
| C1A | CBA | HCB | 111.0° | 109.4° |
| C6A | C1A | C2A | 120.0° | 120.0° |
| C1A | C6A | C5A | 118.4° | 120.0° |
| C1A | C6A | HC6 | 120.8° | 120.0° |
| C1A | C2A | C3A | 123.5° | 120.0° |
| C6B | C1B | CBB | 121.7° | 120.0° |
| C6B | C1B | C2B | 120.8° | 120.0° |
| C1B | C6B | C5B | 120.5° | 120.0° |
| C1B | C6B | HC6A | 119.7° | 120.0° |
| CBB | C1B | C2B | 117.5° | 120.0° |
| C1B | CBB | HCBA | 109.4° | 109.5° |
| C1B | CBB | HCBB | 109.4° | 109.5° |
| C1B | C2B | C3B | 118.5° | 120.0° |
| C2A | C3A | C4A | 116.1° | 120.0° |
| C2A | C3A | HC3 | 122.0° | 120.0° |
| C2B | C3B | C4B | 120.3° | 119.9° |
| C2B | C3B | HC3A | 119.8° | 120.0° |
| C4A | C3A | HC3 | 122.0° | 120.1° |
| C3A | C4A | C5A | 121.0° | 120.0° |
| C4B | C3B | HC3A | 119.9° | 120.0° |
| C3B | C4B | C5B | 121.8° | 120.0° |
| C4A | C5A | C6A | 121.0° | 120.0° |
| C4A | C5A | HC5 | 119.5° | 120.0° |
| C4B | C5B | C6B | 118.0° | 120.0° |
| C4B | C5B | HC5A | 121.0° | 120.0° |
| C6A | C5A | HC5 | 119.5° | 120.0° |
| C5A | C6A | HC6 | 120.8° | 120.0° |
| C6B | C5B | HC5A | 121.0° | 120.0° |
| C5B | C6B | HC6A | 119.8° | 120.0° |
| HCBA | CBB | HCBB | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | CBA | C1 | N1 | 82.8° | 65.0° |
| O | CBA | C1 | C1A | 118.0° | 120.0° |
| O | CBA | C1 | HCB | 121.2° | 120.1° |
| O | CBA | C1 | H1 | 37.2° | 175.1° |
| O | CBA | C1 | H1A | 157.2° | 55.0° |
| O | CBA | C1A | HCB | 121.2° | 120.1° |
| O | CBA | C1A | C6A | 25.8° | 25.3° |
| O | CBA | C1A | C2A | 154.9° | 155.0° |
| CBA | O | CBB | C1B | 167.5° | 180.0° |
| CBA | O | CBB | HCBA | 47.5° | 60.0° |
| CBA | O | CBB | HCBB | 72.5° | 60.0° |
| CBB | O | CBA | C1 | 167.6° | 90.0° |
| CBB | O | CBA | C1A | 71.2° | 150.0° |
| O | CBB | C1B | C6B | 16.1° | 0.2° |
| O | CBB | C1B | HCBA | 120.0° | 120.0° |
| O | CBB | C1B | HCBB | 120.0° | 120.0° |
| O | CBB | C1B | C2B | 161.1° | 180.0° |
| CBB | O | CBA | HCB | 49.7° | 30.0° |
| O | CBB | HCBA | HCBB | 120.0° | 120.0° |
| N1 | C1 | CBA | H1 | 120.0° | 119.9° |
| N1 | C1 | CBA | H1A | 120.0° | 120.0° |
| N1 | C1 | H1 | H1A | 118.4° | 120.0° |
| C1 | N1 | C2 | C5 | 178.3° | 179.7° |
| C1 | N1 | C2 | N3 | 178.8° | 180.0° |
| C1 | N1 | C2 | H2 | 1.2° | 0.0° |
| C1 | N1 | C5 | C4 | 178.5° | 179.9° |
| C1 | N1 | C5 | H5 | 1.5° | 0.2° |
| N1 | C1 | CBA | C1A | 35.1° | 175.0° |
| N1 | C1 | CBA | HCB | 156.0° | 55.1° |
| CBA | C1 | H1 | H1A | 118.4° | 120.1° |
| CBA | C1 | N1 | C2 | 86.6° | 90.0° |
| CBA | C1 | N1 | C5 | 91.4° | 90.3° |
| C1 | CBA | C1A | HCB | 118.0° | 119.9° |
| C1 | CBA | C1A | C6A | 95.0° | 94.8° |
| C1 | CBA | C1A | C2A | 84.2° | 85.0° |
| H1 | C1 | N1 | C2 | 33.5° | 150.0° |
| H1 | C1 | N1 | C5 | 148.6° | 29.7° |
| H1 | C1 | CBA | C1A | 155.1° | 55.1° |
| H1 | C1 | CBA | HCB | 84.0° | 64.9° |
| H1A | C1 | N1 | C2 | 153.4° | 30.0° |
| H1A | C1 | N1 | C5 | 28.6° | 149.7° |
| H1A | C1 | CBA | C1A | 84.9° | 65.1° |
| H1A | C1 | CBA | HCB | 36.0° | 175.0° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.5° | 0.0° |
| C2 | N1 | C5 | C4 | 0.3° | 0.4° |
| C2 | N1 | C5 | H5 | 179.7° | 179.9° |
| C5 | N1 | C2 | N3 | 0.5° | 0.2° |
| C5 | N1 | C2 | H2 | 179.4° | 179.8° |
| N1 | C5 | C4 | N3 | 0.0° | 0.4° |
| N1 | C5 | C4 | H5 | 180.0° | 179.7° |
| N1 | C5 | C4 | H4 | 180.0° | 179.8° |
| C2 | N3 | C4 | C5 | 0.3° | 0.3° |
| C2 | N3 | C4 | H4 | 179.7° | 180.0° |
| H2 | C2 | N3 | C4 | 179.4° | 180.0° |
| N3 | C4 | C5 | H4 | 180.0° | 179.8° |
| N3 | C4 | C5 | H5 | 179.9° | 179.9° |
| H4 | C4 | C5 | H5 | 0.0° | 0.2° |
| CL2A | C2A | C1A | CBA | 0.2° | 0.3° |
| CL2A | C2A | C1A | C6A | 179.5° | 180.0° |
| CL2A | C2A | C1A | C3A | 179.6° | 180.0° |
| CL2A | C2A | C3A | C4A | 179.6° | 180.0° |
| CL2A | C2A | C3A | HC3 | 0.4° | 0.1° |
| CL2B | C2B | C1B | C6B | 176.6° | 179.8° |
| CL2B | C2B | C1B | CBB | 0.7° | 0.0° |
| CL2B | C2B | C1B | C3B | 178.0° | 180.0° |
| CL2B | C2B | C3B | C4B | 178.4° | 180.0° |
| CL2B | C2B | C3B | HC3A | 1.6° | 0.1° |
| CL4A | C4A | C3A | C2A | 178.8° | 180.0° |
| CL4A | C4A | C3A | C5A | 178.5° | 180.0° |
| CL4A | C4A | C3A | HC3 | 1.2° | 0.1° |
| CL4A | C4A | C5A | C6A | 179.0° | 180.0° |
| CL4A | C4A | C5A | HC5 | 1.0° | 0.0° |
| CL4B | C4B | C3B | C2B | 179.8° | 179.9° |
| CL4B | C4B | C3B | C5B | 179.5° | 180.0° |
| CL4B | C4B | C3B | HC3A | 0.2° | 0.0° |
| CL4B | C4B | C5B | C6B | 178.7° | 179.8° |
| CL4B | C4B | C5B | HC5A | 1.3° | 0.0° |
| CBA | C1A | C6A | C2A | 179.2° | 179.7° |
| CBA | C1A | C2A | C3A | 179.5° | 179.7° |
| CBA | C1A | C6A | C5A | 179.2° | 179.7° |
| CBA | C1A | C6A | HC6 | 0.8° | 0.2° |
| C6A | C1A | C2A | C3A | 0.2° | 0.0° |
| C1A | C6A | C5A | C4A | 0.4° | 0.0° |
| C1A | C6A | C5A | HC6 | 180.0° | 179.9° |
| C1A | C6A | C5A | HC5 | 179.6° | 180.0° |
| C6A | C1A | CBA | HCB | 147.0° | 145.3° |
| C1A | C2A | C3A | C4A | 0.1° | 0.1° |
| C1A | C2A | C3A | HC3 | 179.9° | 179.9° |
| C2A | C1A | C6A | C5A | 0.1° | 0.0° |
| C2A | C1A | C6A | HC6 | 180.0° | 180.0° |
| C2A | C1A | CBA | HCB | 33.7° | 34.9° |
| C6B | C1B | CBB | C2B | 177.2° | 179.7° |
| C6B | C1B | C2B | C3B | 1.4° | 0.3° |
| C1B | C6B | C5B | C4B | 2.5° | 0.5° |
| C1B | C6B | C5B | HC6A | 180.0° | 179.6° |
| C1B | C6B | C5B | HC5A | 177.5° | 179.7° |
| C6B | C1B | CBB | HCBA | 136.1° | 120.3° |
| C6B | C1B | CBB | HCBB | 103.9° | 119.7° |
| CBB | C1B | C2B | C3B | 178.7° | 180.0° |
| CBB | C1B | C6B | C5B | 179.9° | 179.8° |
| CBB | C1B | C6B | HC6A | 0.1° | 0.2° |
| C1B | CBB | HCBA | HCBB | 119.9° | 120.0° |
| C1B | C2B | C3B | C4B | 0.4° | 0.0° |
| C1B | C2B | C3B | HC3A | 179.6° | 179.9° |
| C2B | C1B | C6B | C5B | 3.0° | 0.5° |
| C2B | C1B | C6B | HC6A | 177.1° | 179.9° |
| C2B | C1B | CBB | HCBA | 41.1° | 60.0° |
| C2B | C1B | CBB | HCBB | 78.9° | 60.0° |
| C2A | C3A | C4A | HC3 | 180.0° | 179.9° |
| C2A | C3A | C4A | C5A | 0.3° | 0.1° |
| C2B | C3B | C4B | HC3A | 180.0° | 179.9° |
| C2B | C3B | C4B | C5B | 0.7° | 0.0° |
| C3A | C4A | C5A | C6A | 0.5° | 0.0° |
| C3A | C4A | C5A | HC5 | 179.5° | 180.0° |
| HC3 | C3A | C4A | C5A | 179.7° | 179.9° |
| C3B | C4B | C5B | C6B | 0.7° | 0.2° |
| C3B | C4B | C5B | HC5A | 179.3° | 180.0° |
| HC3A | C3B | C4B | C5B | 179.3° | 179.9° |
| C4A | C5A | C6A | HC5 | 180.0° | 179.9° |
| C4A | C5A | C6A | HC6 | 179.6° | 180.0° |
| C4B | C5B | C6B | HC5A | 180.0° | 179.8° |
| C4B | C5B | C6B | HC6A | 177.5° | 179.9° |
| HC5 | C5A | C6A | HC6 | 0.4° | 0.1° |
| HC5A | C5B | C6B | HC6A | 2.5° | 0.1° |
