KOB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3B | N3 | sing | 1.22Å | 1.42Å | |
| O3A | N3 | doub | 1.22Å | 1.42Å | |
| N3 | C3 | sing | 1.48Å | 1.33Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| O1A | N1 | doub | 1.22Å | 1.42Å | |
| C1 | N1 | sing | 1.48Å | 1.33Å | |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | O1B | sing | 1.22Å | 1.42Å | |
| C6 | N6 | sing | 1.40Å | 1.33Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| N6 | N7 | sing | 1.40Å | 1.23Å | |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N8 | C8 | sing | 1.40Å | 1.33Å | |
| N8 | C7 | sing | 1.35Å | 1.33Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| N7 | C7 | sing | 1.35Å | 1.33Å | |
| C11 | F11 | sing | 1.35Å | 1.35Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | S7 | doub | 1.71Å | 1.75Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | HE2 | sing | 1.08Å | 1.08Å | |
| C10 | HE1 | sing | 1.08Å | 1.08Å | |
| C13 | HD2 | sing | 1.08Å | 1.08Å | |
| C9 | HD1 | sing | 1.08Å | 1.08Å | |
| N8 | HAD | sing | 0.97Å | 1.00Å | |
| N7 | HAC | sing | 0.97Å | 1.00Å | |
| N6 | HAB | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3B | N3 | O3A | 120.1° | 120.1° |
| O3B | N3 | C3 | 120.0° | 120.0° |
| O3A | N3 | C3 | 119.9° | 120.0° |
| N3 | C3 | C2 | 120.0° | 119.9° |
| N3 | C3 | C4 | 120.0° | 119.9° |
| C2 | C3 | C4 | 120.0° | 120.1° |
| C3 | C2 | C1 | 119.9° | 120.1° |
| C3 | C2 | H2 | 120.0° | 119.9° |
| C3 | C4 | C5 | 120.3° | 120.1° |
| C3 | C4 | H4 | 119.8° | 120.0° |
| C2 | C1 | N1 | 119.7° | 120.0° |
| C2 | C1 | C6 | 120.0° | 119.9° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C4 | C5 | C6 | 119.6° | 119.9° |
| C4 | C5 | H5 | 120.2° | 120.1° |
| C5 | C4 | H4 | 119.9° | 119.9° |
| O1A | N1 | C1 | 119.9° | 120.0° |
| O1A | N1 | O1B | 119.9° | 120.0° |
| N1 | C1 | C6 | 120.3° | 120.1° |
| C1 | N1 | O1B | 120.2° | 120.0° |
| C1 | C6 | C5 | 120.3° | 119.9° |
| C1 | C6 | N6 | 120.0° | 120.0° |
| C5 | C6 | N6 | 119.7° | 120.1° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C6 | N6 | N7 | 120.0° | 120.0° |
| C6 | N6 | HAB | 106.8° | 120.0° |
| C12 | C13 | C8 | 120.1° | 119.9° |
| C13 | C12 | C11 | 119.9° | 120.1° |
| C13 | C12 | HE2 | 120.1° | 119.9° |
| C12 | C13 | HD2 | 119.9° | 120.1° |
| C13 | C8 | N8 | 119.0° | 120.0° |
| C13 | C8 | C9 | 119.8° | 119.9° |
| C8 | C13 | HD2 | 119.9° | 120.0° |
| N6 | N7 | C7 | 120.8° | 120.0° |
| N6 | N7 | HAC | 119.6° | 120.0° |
| N7 | N6 | HAB | 106.8° | 120.0° |
| C12 | C11 | F11 | 120.0° | 120.0° |
| C12 | C11 | C10 | 120.0° | 120.0° |
| C11 | C12 | HE2 | 120.0° | 120.0° |
| C8 | N8 | C7 | 121.8° | 120.0° |
| N8 | C8 | C9 | 121.1° | 120.0° |
| C8 | N8 | HAD | 119.1° | 120.0° |
| N8 | C7 | N7 | 119.9° | 120.0° |
| N8 | C7 | S7 | 121.1° | 120.0° |
| C7 | N8 | HAD | 119.1° | 120.0° |
| C8 | C9 | C10 | 120.1° | 119.9° |
| C8 | C9 | HD1 | 120.0° | 120.1° |
| N7 | C7 | S7 | 119.0° | 120.0° |
| C7 | N7 | HAC | 119.6° | 120.0° |
| F11 | C11 | C10 | 119.9° | 120.0° |
| C11 | C10 | C9 | 120.0° | 120.1° |
| C11 | C10 | HE1 | 120.0° | 119.9° |
| C9 | C10 | HE1 | 120.0° | 120.0° |
| C10 | C9 | HD1 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3B | N3 | O3A | C3 | 180.0° | 180.0° |
| O3B | N3 | C3 | C2 | 0.5° | 0.0° |
| O3B | N3 | C3 | C4 | 179.9° | 179.8° |
| O3A | N3 | C3 | C2 | 179.4° | 180.0° |
| O3A | N3 | C3 | C4 | 0.1° | 0.2° |
| N3 | C3 | C2 | C4 | 179.5° | 179.7° |
| N3 | C3 | C2 | C1 | 179.4° | 180.0° |
| N3 | C3 | C4 | C5 | 179.4° | 179.7° |
| N3 | C3 | C4 | H4 | 0.6° | 0.2° |
| N3 | C3 | C2 | H2 | 0.6° | 0.3° |
| C3 | C2 | C1 | H2 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | N1 | 179.7° | 180.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.5° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| C4 | C3 | C2 | C1 | 0.1° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C2 | C1 | N1 | O1A | 0.2° | 38.2° |
| C2 | C1 | N1 | C6 | 179.7° | 179.5° |
| C2 | C1 | C6 | C5 | 0.2° | 0.5° |
| C2 | C1 | N1 | O1B | 179.7° | 141.9° |
| C2 | C1 | C6 | N6 | 179.6° | 179.7° |
| C4 | C5 | C6 | C1 | 0.3° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N6 | 179.5° | 180.0° |
| O1A | N1 | C1 | O1B | 179.9° | 179.9° |
| O1A | N1 | C1 | C6 | 179.9° | 141.3° |
| N1 | C1 | C6 | C5 | 179.9° | 180.0° |
| N1 | C1 | C6 | N6 | 0.1° | 0.2° |
| N1 | C1 | C2 | H2 | 0.2° | 0.3° |
| C1 | C6 | C5 | N6 | 179.8° | 179.8° |
| C6 | C1 | N1 | O1B | 0.0° | 38.6° |
| C1 | C6 | N6 | N7 | 179.4° | 175.7° |
| C1 | C6 | N6 | HAB | 57.9° | 4.4° |
| C1 | C6 | C5 | H5 | 179.7° | 179.8° |
| C6 | C1 | C2 | H2 | 180.0° | 179.8° |
| C5 | C6 | N6 | N7 | 0.4° | 4.6° |
| C5 | C6 | N6 | HAB | 121.9° | 175.4° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C6 | N6 | N7 | HAB | 121.5° | 179.9° |
| C6 | N6 | N7 | C7 | 94.6° | 179.9° |
| C6 | N6 | N7 | HAC | 85.3° | 0.1° |
| N6 | C6 | C5 | H5 | 0.5° | 0.0° |
| C12 | C13 | C8 | HD2 | 180.0° | 179.8° |
| C13 | C12 | C11 | HE2 | 180.0° | 180.0° |
| C12 | C13 | C8 | N8 | 180.0° | 180.0° |
| C12 | C13 | C8 | C9 | 0.1° | 0.1° |
| C13 | C12 | C11 | F11 | 179.5° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C8 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C8 | N8 | C9 | 179.9° | 179.9° |
| C13 | C8 | N8 | C7 | 179.9° | 40.9° |
| C13 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C13 | C12 | HE2 | 180.0° | 180.0° |
| C13 | C8 | C9 | HD1 | 179.8° | 180.0° |
| C13 | C8 | N8 | HAD | 0.1° | 139.1° |
| N6 | N7 | C7 | N8 | 0.0° | 0.0° |
| N6 | N7 | C7 | HAC | 180.0° | 180.0° |
| N6 | N7 | C7 | S7 | 179.4° | 180.0° |
| C12 | C11 | F11 | C10 | 179.6° | 180.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.1° |
| C12 | C11 | C10 | HE1 | 179.9° | 180.0° |
| C11 | C12 | C13 | HD2 | 180.0° | 179.8° |
| C8 | N8 | C7 | HAD | 180.0° | 180.0° |
| C8 | N8 | C7 | N7 | 179.9° | 174.3° |
| C8 | N8 | C7 | S7 | 0.7° | 5.7° |
| N8 | C8 | C9 | C10 | 179.9° | 180.0° |
| N8 | C8 | C13 | HD2 | 0.1° | 0.2° |
| N8 | C8 | C9 | HD1 | 0.1° | 0.0° |
| C7 | N8 | C8 | C9 | 0.1° | 139.2° |
| N8 | C7 | N7 | S7 | 179.4° | 180.0° |
| N8 | C7 | N7 | HAC | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | HD1 | 180.0° | 180.0° |
| C8 | C9 | C10 | HE1 | 179.9° | 179.9° |
| C9 | C8 | C13 | HD2 | 179.9° | 179.7° |
| C9 | C8 | N8 | HAD | 179.8° | 40.8° |
| N7 | C7 | N8 | HAD | 0.1° | 5.7° |
| C7 | N7 | N6 | HAB | 143.9° | 0.0° |
| F11 | C11 | C10 | C9 | 179.5° | 180.0° |
| F11 | C11 | C12 | HE2 | 0.5° | 0.0° |
| F11 | C11 | C10 | HE1 | 0.5° | 0.1° |
| C11 | C10 | C9 | HE1 | 180.0° | 179.9° |
| C10 | C11 | C12 | HE2 | 179.9° | 180.0° |
| C11 | C10 | C9 | HD1 | 179.9° | 180.0° |
| S7 | C7 | N8 | HAD | 179.3° | 174.3° |
| S7 | C7 | N7 | HAC | 0.6° | 0.0° |
| HE2 | C12 | C13 | HD2 | 0.0° | 0.2° |
| HE1 | C10 | C9 | HD1 | 0.1° | 0.1° |
| HAC | N7 | N6 | HAB | 36.2° | 180.0° |
| H5 | C5 | C4 | H4 | 0.1° | 0.0° |
