817
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.30Å | 1.30Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | N3 | sing | 1.38Å | 1.38Å | |
| C2 | N4 | doub | 1.30Å | 1.31Å | |
| C2 | S1 | sing | 1.76Å | 1.76Å | |
| N2 | C1 | sing | 1.37Å | 1.38Å | |
| N2 | HN21 | sing | 0.97Å | 1.00Å | |
| N2 | HN22 | sing | 0.97Å | 1.00Å | |
| N3 | C1 | sing | 1.38Å | 1.38Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C9 | F1 | sing | 1.40Å | 1.40Å | |
| C9 | F2 | sing | 1.40Å | 1.40Å | |
| C9 | F3 | sing | 1.40Å | 1.40Å | |
| C10 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| S1 | C3 | sing | 1.81Å | 1.81Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | HN1 | 110.4° | 120.0° |
| N1 | C1 | N2 | 119.9° | 120.0° |
| N1 | C1 | N3 | 120.3° | 120.0° |
| N3 | C2 | N4 | 119.9° | 120.0° |
| N3 | C2 | S1 | 120.1° | 120.0° |
| C2 | N3 | C1 | 119.8° | 120.0° |
| C2 | N3 | HN3 | 120.1° | 120.0° |
| N4 | C2 | S1 | 120.0° | 120.0° |
| C2 | N4 | HN4 | 106.2° | 120.0° |
| C2 | S1 | C3 | 100.1° | 100.0° |
| C1 | N2 | HN21 | 124.8° | 120.0° |
| C1 | N2 | HN22 | 110.4° | 120.0° |
| N2 | C1 | N3 | 119.8° | 120.0° |
| HN21 | N2 | HN22 | 124.8° | 120.0° |
| C1 | N3 | HN3 | 120.1° | 120.0° |
| C10 | C4 | C3 | 120.1° | 120.0° |
| C10 | C4 | C5 | 120.0° | 120.1° |
| C4 | C10 | C8 | 120.1° | 120.0° |
| C4 | C10 | H10 | 119.9° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C4 | C3 | S1 | 109.6° | 109.5° |
| C4 | C3 | H31 | 109.4° | 109.4° |
| C4 | C3 | H32 | 109.4° | 109.5° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C4 | C5 | H5 | 120.1° | 120.0° |
| C7 | C6 | C5 | 120.0° | 120.0° |
| C7 | C6 | H6 | 120.0° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.0° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | C9 | 120.1° | 120.0° |
| C7 | C8 | C10 | 119.9° | 120.0° |
| C8 | C9 | F1 | 109.4° | 109.5° |
| C8 | C9 | F2 | 109.4° | 109.5° |
| C8 | C9 | F3 | 109.5° | 109.4° |
| C9 | C8 | C10 | 120.0° | 120.0° |
| F1 | C9 | F2 | 109.5° | 109.5° |
| F1 | C9 | F3 | 109.6° | 109.5° |
| F2 | C9 | F3 | 109.5° | 109.4° |
| C8 | C10 | H10 | 120.0° | 120.0° |
| S1 | C3 | H31 | 109.4° | 109.5° |
| S1 | C3 | H32 | 109.5° | 109.5° |
| H31 | C3 | H32 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N3 | C2 | 9.8° | 175.5° |
| N1 | C1 | N2 | N3 | 179.9° | 180.0° |
| N1 | C1 | N2 | HN21 | 0.0° | 36.2° |
| N1 | C1 | N2 | HN22 | 180.0° | 143.6° |
| N1 | C1 | N3 | HN3 | 170.2° | 4.5° |
| HN1 | N1 | C1 | N2 | 0.0° | 174.4° |
| HN1 | N1 | C1 | N3 | 179.9° | 5.6° |
| N3 | C2 | N4 | S1 | 179.9° | 180.0° |
| C2 | N3 | C1 | N2 | 170.3° | 4.5° |
| C2 | N3 | C1 | HN3 | 180.0° | 180.0° |
| N3 | C2 | N4 | HN4 | 179.9° | 179.9° |
| N3 | C2 | S1 | C3 | 162.9° | 180.0° |
| N4 | C2 | N3 | C1 | 169.5° | 5.8° |
| N4 | C2 | N3 | HN3 | 10.5° | 174.3° |
| N4 | C2 | S1 | C3 | 17.0° | 0.0° |
| S1 | C2 | N3 | C1 | 10.6° | 174.2° |
| S1 | C2 | N3 | HN3 | 169.4° | 5.7° |
| C2 | S1 | C3 | C4 | 179.2° | 180.0° |
| S1 | C2 | N4 | HN4 | 0.0° | 0.1° |
| C2 | S1 | C3 | H31 | 59.3° | 60.0° |
| C2 | S1 | C3 | H32 | 60.8° | 60.0° |
| C1 | N2 | HN21 | HN22 | 180.0° | 179.9° |
| N2 | C1 | N3 | HN3 | 9.7° | 175.5° |
| HN21 | N2 | C1 | N3 | 179.9° | 143.8° |
| HN22 | N2 | C1 | N3 | 0.1° | 36.3° |
| C10 | C4 | C3 | C5 | 180.0° | 179.7° |
| C10 | C4 | C5 | C6 | 0.0° | 0.3° |
| C4 | C10 | C8 | C7 | 0.3° | 0.4° |
| C4 | C10 | C8 | C9 | 179.8° | 179.7° |
| C4 | C10 | C8 | H10 | 180.0° | 179.6° |
| C10 | C4 | C3 | S1 | 109.3° | 90.3° |
| C10 | C4 | C3 | H31 | 130.8° | 149.7° |
| C10 | C4 | C3 | H32 | 10.8° | 29.8° |
| C10 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 180.0° | 180.0° |
| C3 | C4 | C10 | C8 | 179.7° | 179.8° |
| C3 | C4 | C10 | H10 | 0.2° | 0.2° |
| C4 | C3 | S1 | H31 | 120.0° | 120.0° |
| C4 | C3 | S1 | H32 | 120.0° | 120.0° |
| C4 | C3 | H31 | H32 | 119.9° | 120.0° |
| C3 | C4 | C5 | H5 | 0.0° | 0.1° |
| C4 | C5 | C6 | C7 | 0.2° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C4 | C10 | C8 | 0.2° | 0.5° |
| C5 | C4 | C10 | H10 | 179.8° | 179.9° |
| C5 | C4 | C3 | S1 | 70.7° | 90.0° |
| C5 | C4 | C3 | H31 | 49.3° | 30.0° |
| C5 | C4 | C3 | H32 | 169.2° | 149.9° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 180.0° | 180.0° |
| C6 | C7 | C8 | C10 | 0.2° | 0.1° |
| C7 | C6 | C5 | H5 | 179.9° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| H6 | C6 | C7 | C8 | 179.9° | 179.9° |
| H6 | C6 | C7 | H7 | 0.1° | 0.0° |
| H6 | C6 | C5 | H5 | 0.2° | 0.1° |
| C7 | C8 | C9 | C10 | 179.8° | 179.9° |
| C7 | C8 | C9 | F1 | 40.7° | 0.0° |
| C7 | C8 | C9 | F2 | 79.2° | 120.1° |
| C7 | C8 | C9 | F3 | 160.9° | 120.0° |
| C7 | C8 | C10 | H10 | 179.7° | 180.0° |
| H7 | C7 | C8 | C9 | 0.0° | 0.1° |
| H7 | C7 | C8 | C10 | 179.8° | 179.8° |
| C8 | C9 | F1 | F2 | 119.9° | 120.0° |
| C8 | C9 | F1 | F3 | 120.1° | 120.0° |
| C8 | C9 | F2 | F3 | 120.0° | 120.0° |
| C9 | C8 | C10 | H10 | 0.2° | 0.1° |
| F1 | C9 | F2 | F3 | 120.2° | 120.0° |
| F1 | C9 | C8 | C10 | 139.5° | 179.9° |
| F2 | C9 | C8 | C10 | 100.6° | 59.8° |
| F3 | C9 | C8 | C10 | 19.3° | 60.1° |
| S1 | C3 | H31 | H32 | 120.0° | 120.0° |
