65K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C28 | sing | 1.48Å | 1.54Å | |
| C26 | O27 | doub | 1.21Å | 1.19Å | |
| C28 | C29 | doub | 1.40Å | 1.39Å | Aromatic |
| C28 | C33 | sing | 1.40Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.39Å | 1.39Å | Aromatic |
| C31 | C34 | sing | 1.48Å | 1.52Å | |
| C31 | C32 | sing | 1.40Å | 1.39Å | Aromatic |
| C32 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| C34 | N36 | sing | 1.38Å | 1.43Å | |
| C34 | N35 | doub | 1.30Å | 1.29Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| N35 | H351 | sing | 0.97Å | 1.00Å | |
| N36 | H361 | sing | 0.97Å | 1.00Å | |
| C26 | OXT | sing | 1.35Å | 1.44Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| N36 | H362 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C26 | O27 | 119.5° | 120.1° |
| C26 | C28 | C29 | 121.1° | 120.0° |
| C26 | C28 | C33 | 118.6° | 120.1° |
| C28 | C26 | OXT | 121.0° | 120.0° |
| O27 | C26 | OXT | 119.5° | 119.9° |
| C29 | C28 | C33 | 120.3° | 120.0° |
| C28 | C29 | C30 | 119.6° | 120.0° |
| C28 | C29 | H291 | 120.2° | 120.0° |
| C28 | C33 | C32 | 120.0° | 120.0° |
| C28 | C33 | H331 | 120.0° | 120.0° |
| C29 | C30 | C31 | 120.0° | 120.1° |
| C30 | C29 | H291 | 120.2° | 120.0° |
| C29 | C30 | H301 | 120.0° | 120.0° |
| C30 | C31 | C34 | 120.3° | 120.0° |
| C30 | C31 | C32 | 120.2° | 120.0° |
| C31 | C30 | H301 | 120.0° | 119.9° |
| C34 | C31 | C32 | 119.4° | 120.0° |
| C31 | C34 | N36 | 119.7° | 120.0° |
| C31 | C34 | N35 | 119.8° | 120.0° |
| C31 | C32 | C33 | 119.9° | 120.0° |
| C31 | C32 | H321 | 120.1° | 120.0° |
| C33 | C32 | H321 | 120.1° | 120.0° |
| C32 | C33 | H331 | 120.0° | 120.0° |
| N36 | C34 | N35 | 120.5° | 120.0° |
| C34 | N36 | H361 | 120.0° | 120.0° |
| C34 | N36 | H362 | 120.0° | 120.0° |
| C34 | N35 | H351 | 112.0° | 120.0° |
| H361 | N36 | H362 | 120.0° | 120.0° |
| C26 | OXT | HXT | 109.5° | 117.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C26 | O27 | OXT | 179.9° | 179.7° |
| C26 | C28 | C29 | C33 | 179.8° | 179.8° |
| C26 | C28 | C29 | C30 | 180.0° | 180.0° |
| C26 | C28 | C33 | C32 | 179.9° | 179.7° |
| C26 | C28 | C29 | H291 | 0.0° | 0.1° |
| C26 | C28 | C33 | H331 | 0.1° | 0.1° |
| C28 | C26 | OXT | HXT | 179.9° | 180.0° |
| O27 | C26 | C28 | C29 | 159.7° | 0.1° |
| O27 | C26 | C28 | C33 | 20.1° | 179.8° |
| O27 | C26 | OXT | HXT | 0.0° | 0.3° |
| C28 | C29 | C30 | H291 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 0.2° | 0.0° |
| C29 | C28 | C33 | C32 | 0.1° | 0.5° |
| C28 | C29 | C30 | H301 | 179.8° | 180.0° |
| C29 | C28 | C33 | H331 | 179.9° | 179.7° |
| C29 | C28 | C26 | OXT | 20.3° | 179.8° |
| C33 | C28 | C29 | C30 | 0.1° | 0.2° |
| C28 | C33 | C32 | C31 | 0.1° | 0.5° |
| C28 | C33 | C32 | H331 | 180.0° | 179.8° |
| C33 | C28 | C29 | H291 | 179.9° | 179.7° |
| C28 | C33 | C32 | H321 | 179.9° | 179.7° |
| C33 | C28 | C26 | OXT | 159.8° | 0.1° |
| C29 | C30 | C31 | H301 | 180.0° | 180.0° |
| C29 | C30 | C31 | C34 | 179.8° | 180.0° |
| C29 | C30 | C31 | C32 | 0.3° | 0.0° |
| C30 | C31 | C34 | C32 | 179.9° | 180.0° |
| C30 | C31 | C32 | C33 | 0.2° | 0.3° |
| C30 | C31 | C34 | N36 | 45.7° | 180.0° |
| C30 | C31 | C34 | N35 | 134.4° | 0.0° |
| C31 | C30 | C29 | H291 | 179.8° | 180.0° |
| C30 | C31 | C32 | H321 | 179.8° | 180.0° |
| C34 | C31 | C32 | C33 | 179.9° | 179.8° |
| C31 | C34 | N36 | N35 | 179.9° | 180.0° |
| C34 | C31 | C30 | H301 | 0.2° | 0.0° |
| C34 | C31 | C32 | H321 | 0.1° | 0.0° |
| C31 | C34 | N35 | H351 | 179.8° | 180.0° |
| C31 | C34 | N36 | H361 | 179.8° | 0.0° |
| C31 | C34 | N36 | H362 | 0.2° | 180.0° |
| C31 | C32 | C33 | H321 | 180.0° | 179.7° |
| C32 | C31 | C34 | N36 | 134.4° | 0.0° |
| C32 | C31 | C34 | N35 | 45.5° | 180.0° |
| C32 | C31 | C30 | H301 | 179.8° | 180.0° |
| C31 | C32 | C33 | H331 | 179.9° | 179.7° |
| N36 | C34 | N35 | H351 | 0.0° | 0.0° |
| C34 | N36 | H361 | H362 | 180.0° | 180.0° |
| N35 | C34 | N36 | H361 | 0.0° | 180.0° |
| N35 | C34 | N36 | H362 | 180.0° | 0.0° |
| H291 | C29 | C30 | H301 | 0.2° | 0.0° |
| H321 | C32 | C33 | H331 | 0.1° | 0.1° |






