132
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.41Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | CL2 | sing | 1.74Å | 1.78Å | |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.41Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.38Å | 1.32Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C9 | sing | 1.46Å | 1.37Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.08Å | |
| C7 | N1 | sing | 1.33Å | 1.32Å | |
| C7 | N2 | doub | 1.33Å | 1.31Å | |
| N1 | HH11 | sing | 0.97Å | 1.00Å | |
| N1 | HH12 | sing | 0.97Å | 1.00Å | |
| N2 | HH21 | sing | 0.97Å | 1.00Å | |
| N2 | HH22 | sing | 0.97Å | 1.00Å | |
| N3 | C8 | sing | 1.38Å | 1.30Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C9 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C9 | HC9 | sing | 1.08Å | 1.08Å | |
| C8 | C1' | sing | 1.48Å | 1.41Å | Aromatic |
| C1' | C2' | doub | 1.40Å | 1.40Å | Aromatic |
| C1' | C6' | sing | 1.40Å | 1.42Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.39Å | Aromatic |
| C2' | HC'2 | sing | 1.08Å | 1.08Å | |
| C3' | C4' | doub | 1.38Å | 1.37Å | Aromatic |
| C3' | HC'3 | sing | 1.08Å | 1.08Å | |
| C4' | C5' | sing | 1.39Å | 1.39Å | Aromatic |
| C4' | HC'4 | sing | 1.08Å | 1.08Å | |
| C5' | C6' | doub | 1.40Å | 1.42Å | Aromatic |
| C5' | C1B | sing | 1.48Å | 1.41Å | Aromatic |
| C6' | O6' | sing | 1.36Å | 1.38Å | |
| O6' | HO6 | sing | 0.97Å | 0.95Å | |
| C1B | C2B | doub | 1.39Å | 1.40Å | Aromatic |
| C1B | C6B | sing | 1.39Å | 1.40Å | Aromatic |
| C2B | C3B | sing | 1.38Å | 1.39Å | Aromatic |
| C2B | H2' | sing | 1.08Å | 1.08Å | |
| C3B | C4B | doub | 1.38Å | 1.39Å | Aromatic |
| C3B | H3' | sing | 1.08Å | 1.08Å | |
| C4B | C5B | sing | 1.38Å | 1.39Å | Aromatic |
| C4B | H4' | sing | 1.08Å | 1.08Å | |
| C5B | C6B | doub | 1.38Å | 1.40Å | Aromatic |
| C5B | H5' | sing | 1.08Å | 1.08Å | |
| C6B | H6' | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.9° | 120.1° |
| C2 | C1 | C7 | 121.5° | 120.0° |
| C1 | C2 | C3 | 120.0° | 120.5° |
| C1 | C2 | CL2 | 125.4° | 119.8° |
| C6 | C1 | C7 | 119.7° | 120.0° |
| C1 | C6 | C5 | 118.6° | 119.5° |
| C1 | C6 | HC6 | 120.7° | 120.2° |
| C1 | C7 | N1 | 121.1° | 120.0° |
| C1 | C7 | N2 | 116.8° | 120.0° |
| C3 | C2 | CL2 | 114.5° | 119.7° |
| C2 | C3 | C4 | 119.2° | 120.2° |
| C2 | C3 | HC3 | 120.4° | 119.9° |
| C4 | C3 | HC3 | 120.4° | 119.9° |
| C3 | C4 | C5 | 121.0° | 119.6° |
| C3 | C4 | N3 | 130.6° | 133.0° |
| C5 | C4 | N3 | 108.4° | 107.4° |
| C4 | C5 | C6 | 122.4° | 120.1° |
| C4 | C5 | C9 | 107.2° | 106.3° |
| C4 | N3 | C8 | 110.6° | 109.9° |
| C4 | N3 | HN3 | 124.7° | 125.0° |
| C6 | C5 | C9 | 130.5° | 133.6° |
| C5 | C6 | HC6 | 120.7° | 120.2° |
| C5 | C9 | C8 | 106.0° | 106.8° |
| C5 | C9 | HC9 | 127.0° | 126.6° |
| N1 | C7 | N2 | 122.1° | 120.0° |
| C7 | N1 | HH11 | 125.1° | 120.0° |
| C7 | N1 | HH12 | 109.9° | 120.0° |
| C7 | N2 | HH21 | 125.1° | 120.0° |
| C7 | N2 | HH22 | 109.9° | 120.0° |
| HH11 | N1 | HH12 | 125.0° | 120.0° |
| HH21 | N2 | HH22 | 125.0° | 120.0° |
| C8 | N3 | HN3 | 124.7° | 125.1° |
| N3 | C8 | C9 | 107.8° | 109.6° |
| N3 | C8 | C1' | 125.1° | 125.2° |
| C8 | C9 | HC9 | 127.0° | 126.5° |
| C9 | C8 | C1' | 127.1° | 125.2° |
| C8 | C1' | C2' | 119.7° | 120.1° |
| C8 | C1' | C6' | 121.5° | 120.1° |
| C2' | C1' | C6' | 118.8° | 119.7° |
| C1' | C2' | C3' | 120.7° | 120.2° |
| C1' | C2' | HC'2 | 119.7° | 119.9° |
| C1' | C6' | C5' | 119.8° | 119.6° |
| C1' | C6' | O6' | 119.1° | 120.2° |
| C3' | C2' | HC'2 | 119.7° | 120.0° |
| C2' | C3' | C4' | 120.3° | 120.4° |
| C2' | C3' | HC'3 | 119.8° | 119.8° |
| C4' | C3' | HC'3 | 119.8° | 119.8° |
| C3' | C4' | C5' | 121.1° | 120.2° |
| C3' | C4' | HC'4 | 119.5° | 119.9° |
| C5' | C4' | HC'4 | 119.4° | 119.9° |
| C4' | C5' | C6' | 119.1° | 119.8° |
| C4' | C5' | C1B | 116.4° | 120.1° |
| C6' | C5' | C1B | 124.5° | 120.1° |
| C5' | C6' | O6' | 121.1° | 120.2° |
| C5' | C1B | C2B | 117.9° | 120.1° |
| C5' | C1B | C6B | 123.8° | 120.1° |
| C6' | O6' | HO6 | 109.5° | 106.8° |
| C2B | C1B | C6B | 118.2° | 119.8° |
| C1B | C2B | C3B | 120.9° | 119.9° |
| C1B | C2B | H2' | 119.5° | 120.1° |
| C1B | C6B | C5B | 120.6° | 119.9° |
| C1B | C6B | H6' | 119.7° | 120.1° |
| C3B | C2B | H2' | 119.5° | 120.0° |
| C2B | C3B | C4B | 120.6° | 120.1° |
| C2B | C3B | H3' | 119.7° | 120.0° |
| C4B | C3B | H3' | 119.7° | 119.9° |
| C3B | C4B | C5B | 119.3° | 120.3° |
| C3B | C4B | H4' | 120.3° | 119.9° |
| C5B | C4B | H4' | 120.3° | 119.8° |
| C4B | C5B | C6B | 120.3° | 120.1° |
| C4B | C5B | H5' | 119.8° | 120.0° |
| C6B | C5B | H5' | 119.9° | 119.9° |
| C5B | C6B | H6' | 119.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 178.7° | 179.6° |
| C1 | C2 | C3 | CL2 | 177.7° | 179.4° |
| C1 | C2 | C3 | C4 | 0.4° | 0.6° |
| C1 | C2 | C3 | HC3 | 179.6° | 179.7° |
| C2 | C1 | C6 | C5 | 0.9° | 0.4° |
| C2 | C1 | C6 | HC6 | 179.1° | 179.7° |
| C2 | C1 | C7 | N1 | 151.7° | 56.0° |
| C2 | C1 | C7 | N2 | 29.2° | 124.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.6° |
| C6 | C1 | C2 | CL2 | 177.9° | 179.9° |
| C1 | C6 | C5 | C4 | 1.3° | 0.1° |
| C1 | C6 | C5 | HC6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C9 | 179.7° | 180.0° |
| C6 | C1 | C7 | N1 | 29.7° | 123.7° |
| C6 | C1 | C7 | N2 | 149.5° | 56.4° |
| C7 | C1 | C2 | C3 | 179.2° | 179.7° |
| C7 | C1 | C2 | CL2 | 3.4° | 0.3° |
| C7 | C1 | C6 | C5 | 179.6° | 180.0° |
| C7 | C1 | C6 | HC6 | 0.4° | 0.1° |
| C1 | C7 | N1 | N2 | 179.1° | 180.0° |
| C1 | C7 | N1 | HH11 | 0.0° | 174.7° |
| C1 | C7 | N1 | HH12 | 180.0° | 5.3° |
| C1 | C7 | N2 | HH21 | 179.6° | 0.0° |
| C1 | C7 | N2 | HH22 | 0.4° | 179.7° |
| C2 | C3 | C4 | HC3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.8° | 0.3° |
| C2 | C3 | C4 | N3 | 179.9° | 179.7° |
| CL2 | C2 | C3 | C4 | 178.1° | 180.0° |
| CL2 | C2 | C3 | HC3 | 1.9° | 0.2° |
| C3 | C4 | C5 | N3 | 179.4° | 179.9° |
| C3 | C4 | C5 | C6 | 1.2° | 0.0° |
| C3 | C4 | C5 | C9 | 180.0° | 180.0° |
| C3 | C4 | N3 | C8 | 179.6° | 180.0° |
| C3 | C4 | N3 | HN3 | 0.4° | 0.0° |
| HC3 | C3 | C4 | C5 | 179.2° | 180.0° |
| HC3 | C3 | C4 | N3 | 0.1° | 0.1° |
| C4 | C5 | C6 | C9 | 178.5° | 180.0° |
| C4 | C5 | C6 | HC6 | 178.7° | 180.0° |
| C5 | C4 | N3 | C8 | 0.3° | 0.0° |
| C5 | C4 | N3 | HN3 | 179.7° | 180.0° |
| C4 | C5 | C9 | C8 | 0.7° | 0.0° |
| C4 | C5 | C9 | HC9 | 179.4° | 179.9° |
| N3 | C4 | C5 | C6 | 179.4° | 179.9° |
| N3 | C4 | C5 | C9 | 0.6° | 0.0° |
| C4 | N3 | C8 | HN3 | 180.0° | 180.0° |
| C4 | N3 | C8 | C9 | 0.2° | 0.1° |
| C4 | N3 | C8 | C1' | 178.4° | 179.9° |
| C6 | C5 | C9 | C8 | 179.3° | 180.0° |
| C6 | C5 | C9 | HC9 | 0.7° | 0.1° |
| C9 | C5 | C6 | HC6 | 0.3° | 0.1° |
| C5 | C9 | C8 | N3 | 0.5° | 0.0° |
| C5 | C9 | C8 | HC9 | 180.0° | 179.9° |
| C5 | C9 | C8 | C1' | 178.0° | 180.0° |
| C7 | N1 | HH11 | HH12 | 180.0° | 180.0° |
| N1 | C7 | N2 | HH21 | 0.5° | 180.0° |
| N1 | C7 | N2 | HH22 | 179.5° | 0.3° |
| N2 | C7 | N1 | HH11 | 179.1° | 5.2° |
| N2 | C7 | N1 | HH12 | 1.0° | 174.7° |
| C7 | N2 | HH21 | HH22 | 180.0° | 179.7° |
| N3 | C8 | C9 | C1' | 178.5° | 180.0° |
| N3 | C8 | C9 | HC9 | 179.5° | 180.0° |
| N3 | C8 | C1' | C2' | 165.2° | 140.0° |
| N3 | C8 | C1' | C6' | 12.1° | 40.3° |
| HN3 | N3 | C8 | C9 | 179.8° | 180.0° |
| HN3 | N3 | C8 | C1' | 1.6° | 0.0° |
| C9 | C8 | C1' | C2' | 13.1° | 40.0° |
| C9 | C8 | C1' | C6' | 169.6° | 139.7° |
| HC9 | C9 | C8 | C1' | 2.0° | 0.0° |
| C8 | C1' | C2' | C6' | 177.4° | 179.7° |
| C8 | C1' | C2' | C3' | 179.6° | 179.9° |
| C8 | C1' | C2' | HC'2 | 0.4° | 0.0° |
| C8 | C1' | C6' | C5' | 179.3° | 179.7° |
| C8 | C1' | C6' | O6' | 0.5° | 0.3° |
| C1' | C2' | C3' | HC'2 | 180.0° | 179.9° |
| C1' | C2' | C3' | C4' | 2.8° | 0.1° |
| C1' | C2' | C3' | HC'3 | 177.2° | 180.0° |
| C2' | C1' | C6' | C5' | 3.4° | 0.7° |
| C2' | C1' | C6' | O6' | 176.9° | 180.0° |
| C6' | C1' | C2' | C3' | 3.0° | 0.4° |
| C6' | C1' | C2' | HC'2 | 177.0° | 179.7° |
| C1' | C6' | C5' | C4' | 3.5° | 0.6° |
| C1' | C6' | C5' | O6' | 179.8° | 179.4° |
| C1' | C6' | C5' | C1B | 175.3° | 179.7° |
| C1' | C6' | O6' | HO6 | 175.1° | 90.6° |
| C2' | C3' | C4' | HC'3 | 180.0° | 179.9° |
| C2' | C3' | C4' | C5' | 3.0° | 0.1° |
| C2' | C3' | C4' | HC'4 | 177.0° | 180.0° |
| HC'2 | C2' | C3' | C4' | 177.2° | 180.0° |
| HC'2 | C2' | C3' | HC'3 | 2.8° | 0.1° |
| C3' | C4' | C5' | HC'4 | 180.0° | 179.9° |
| C3' | C4' | C5' | C6' | 3.3° | 0.4° |
| C3' | C4' | C5' | C1B | 175.6° | 179.9° |
| HC'3 | C3' | C4' | C5' | 177.0° | 180.0° |
| HC'3 | C3' | C4' | HC'4 | 3.0° | 0.1° |
| C4' | C5' | C6' | C1B | 178.8° | 179.7° |
| C4' | C5' | C6' | O6' | 176.7° | 180.0° |
| C4' | C5' | C1B | C2B | 120.2° | 50.0° |
| C4' | C5' | C1B | C6B | 56.7° | 129.7° |
| HC'4 | C4' | C5' | C6' | 176.7° | 179.7° |
| HC'4 | C4' | C5' | C1B | 4.4° | 0.0° |
| C5' | C6' | O6' | HO6 | 4.6° | 90.0° |
| C6' | C5' | C1B | C2B | 58.6° | 130.3° |
| C6' | C5' | C1B | C6B | 124.5° | 50.0° |
| C1B | C5' | C6' | O6' | 4.5° | 0.3° |
| C5' | C1B | C2B | C6B | 177.1° | 179.7° |
| C5' | C1B | C2B | C3B | 176.8° | 180.0° |
| C5' | C1B | C2B | H2' | 3.2° | 0.1° |
| C5' | C1B | C6B | C5B | 176.6° | 179.7° |
| C5' | C1B | C6B | H6' | 3.4° | 0.4° |
| C1B | C2B | C3B | H2' | 180.0° | 180.0° |
| C1B | C2B | C3B | C4B | 0.1° | 0.0° |
| C1B | C2B | C3B | H3' | 179.9° | 180.0° |
| C2B | C1B | C6B | C5B | 0.3° | 0.6° |
| C2B | C1B | C6B | H6' | 179.7° | 180.0° |
| C6B | C1B | C2B | C3B | 0.3° | 0.3° |
| C6B | C1B | C2B | H2' | 179.7° | 179.7° |
| C1B | C6B | C5B | C4B | 0.1° | 0.6° |
| C1B | C6B | C5B | H6' | 180.0° | 179.4° |
| C1B | C6B | C5B | H5' | 179.9° | 179.6° |
| C2B | C3B | C4B | H3' | 180.0° | 180.0° |
| C2B | C3B | C4B | C5B | 0.1° | 0.0° |
| C2B | C3B | C4B | H4' | 179.9° | 180.0° |
| H2' | C2B | C3B | C4B | 179.9° | 179.9° |
| H2' | C2B | C3B | H3' | 0.1° | 0.0° |
| C3B | C4B | C5B | H4' | 180.0° | 180.0° |
| C3B | C4B | C5B | C6B | 0.1° | 0.3° |
| C3B | C4B | C5B | H5' | 179.9° | 180.0° |
| H3' | C3B | C4B | C5B | 179.9° | 180.0° |
| H3' | C3B | C4B | H4' | 0.1° | 0.0° |
| C4B | C5B | C6B | H5' | 180.0° | 179.7° |
| C4B | C5B | C6B | H6' | 179.9° | 180.0° |
| H4' | C4B | C5B | C6B | 179.9° | 179.7° |
| H4' | C4B | C5B | H5' | 0.1° | 0.0° |
| H5' | C5B | C6B | H6' | 0.1° | 0.3° |
