582
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.39Å | 1.44Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.39Å | 1.45Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.41Å | 1.46Å | Aromatic |
| C3 | N11 | sing | 1.38Å | 1.41Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C14 | sing | 1.47Å | 1.48Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N11 | C12 | sing | 1.35Å | 1.39Å | |
| N11 | C18 | sing | 1.46Å | 1.51Å | |
| C12 | C13 | sing | 1.46Å | 1.47Å | |
| C12 | O2 | doub | 1.22Å | 1.22Å | |
| C13 | C14 | doub | 1.40Å | 1.35Å | Aromatic |
| C13 | C23 | sing | 1.41Å | 1.45Å | Aromatic |
| C14 | N1 | sing | 1.35Å | 1.45Å | Aromatic |
| C18 | C7 | sing | 1.53Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N1 | N2 | sing | 1.40Å | 1.31Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C23 | N2 | doub | 1.30Å | 1.37Å | Aromatic |
| C23 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 119.5° | 120.6° |
| C6 | C1 | H1 | 120.2° | 119.7° |
| C1 | C6 | C5 | 120.7° | 120.2° |
| C1 | C6 | H6 | 119.6° | 119.9° |
| C2 | C1 | H1 | 120.2° | 119.8° |
| C1 | C2 | C3 | 119.2° | 120.2° |
| C1 | C2 | H2 | 120.4° | 119.9° |
| C3 | C2 | H2 | 120.4° | 119.9° |
| C2 | C3 | C4 | 119.5° | 119.3° |
| C2 | C3 | N11 | 122.5° | 120.1° |
| C4 | C3 | N11 | 118.1° | 120.6° |
| C3 | C4 | C5 | 120.8° | 120.0° |
| C3 | C4 | C14 | 118.9° | 119.3° |
| C3 | N11 | C12 | 122.4° | 121.9° |
| C3 | N11 | C18 | 125.5° | 119.0° |
| C5 | C4 | C14 | 120.2° | 120.8° |
| C4 | C5 | C6 | 120.1° | 119.8° |
| C4 | C5 | H5 | 119.9° | 120.1° |
| C4 | C14 | C13 | 120.8° | 118.5° |
| C4 | C14 | N1 | 132.0° | 134.4° |
| C6 | C5 | H5 | 119.9° | 120.1° |
| C5 | C6 | H6 | 119.6° | 119.9° |
| C12 | N11 | C18 | 112.1° | 119.1° |
| N11 | C12 | C13 | 119.7° | 120.6° |
| N11 | C12 | O2 | 124.5° | 119.7° |
| N11 | C18 | C7 | 107.6° | 109.5° |
| N11 | C18 | H181 | 110.1° | 109.5° |
| N11 | C18 | H182 | 110.5° | 109.5° |
| C13 | C12 | O2 | 115.7° | 119.7° |
| C12 | C13 | C14 | 119.9° | 119.1° |
| C12 | C13 | C23 | 132.9° | 134.0° |
| C14 | C13 | C23 | 107.2° | 107.0° |
| C13 | C14 | N1 | 107.2° | 107.1° |
| C13 | C23 | N2 | 106.6° | 108.4° |
| C13 | C23 | C9 | 128.2° | 125.8° |
| C14 | N1 | N2 | 108.1° | 108.2° |
| C14 | N1 | HN1 | 125.9° | 125.9° |
| C7 | C18 | H181 | 110.1° | 109.5° |
| C7 | C18 | H182 | 110.5° | 109.5° |
| C18 | C7 | H71 | 109.5° | 109.5° |
| C18 | C7 | H72 | 109.5° | 109.5° |
| C18 | C7 | H73 | 109.5° | 109.5° |
| H181 | C18 | H182 | 108.1° | 109.5° |
| N2 | N1 | HN1 | 125.9° | 125.9° |
| N1 | N2 | C23 | 110.8° | 109.4° |
| N2 | C23 | C9 | 125.2° | 125.8° |
| C23 | C9 | H91 | 109.5° | 109.5° |
| C23 | C9 | H92 | 109.4° | 109.5° |
| C23 | C9 | H93 | 109.5° | 109.5° |
| H91 | C9 | H92 | 109.5° | 109.4° |
| H91 | C9 | H93 | 109.5° | 109.4° |
| H92 | C9 | H93 | 109.5° | 109.5° |
| H71 | C7 | H72 | 109.4° | 109.5° |
| H71 | C7 | H73 | 109.5° | 109.5° |
| H72 | C7 | H73 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 2.4° | 0.0° |
| C6 | C1 | C2 | H2 | 177.6° | 180.0° |
| C1 | C6 | C5 | C4 | 1.2° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 178.8° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.5° | 0.0° |
| C1 | C2 | C3 | N11 | 177.9° | 179.9° |
| C2 | C1 | C6 | C5 | 1.1° | 0.0° |
| C2 | C1 | C6 | H6 | 178.9° | 180.0° |
| H1 | C1 | C2 | C3 | 177.5° | 179.7° |
| H1 | C1 | C2 | H2 | 2.5° | 0.3° |
| H1 | C1 | C6 | C5 | 178.9° | 179.7° |
| H1 | C1 | C6 | H6 | 1.2° | 0.3° |
| C2 | C3 | C4 | N11 | 179.4° | 179.9° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C2 | C3 | C4 | C14 | 177.3° | 180.0° |
| C2 | C3 | N11 | C12 | 178.4° | 180.0° |
| C2 | C3 | N11 | C18 | 0.2° | 0.0° |
| H2 | C2 | C3 | C4 | 178.5° | 180.0° |
| H2 | C2 | C3 | N11 | 2.1° | 0.0° |
| C3 | C4 | C5 | C14 | 176.4° | 179.9° |
| C3 | C4 | C5 | C6 | 2.2° | 0.1° |
| C3 | C4 | C5 | H5 | 177.8° | 180.0° |
| C4 | C3 | N11 | C12 | 1.0° | 0.1° |
| C4 | C3 | N11 | C18 | 179.6° | 179.9° |
| C3 | C4 | C14 | C13 | 4.4° | 0.0° |
| C3 | C4 | C14 | N1 | 173.2° | 180.0° |
| N11 | C3 | C4 | C5 | 179.7° | 180.0° |
| N11 | C3 | C4 | C14 | 3.3° | 0.1° |
| C3 | N11 | C12 | C18 | 178.8° | 180.0° |
| C3 | N11 | C12 | C13 | 4.2° | 0.0° |
| C3 | N11 | C12 | O2 | 178.7° | 180.0° |
| C3 | N11 | C18 | C7 | 74.2° | 90.0° |
| C3 | N11 | C18 | H181 | 45.8° | 150.0° |
| C3 | N11 | C18 | H182 | 165.1° | 30.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 178.8° | 179.9° |
| C5 | C4 | C14 | C13 | 179.1° | 180.0° |
| C5 | C4 | C14 | N1 | 3.2° | 0.0° |
| C14 | C4 | C5 | C6 | 178.6° | 180.0° |
| C14 | C4 | C5 | H5 | 1.4° | 0.0° |
| C4 | C14 | C13 | C12 | 1.2° | 0.0° |
| C4 | C14 | C13 | N1 | 178.2° | 180.0° |
| C4 | C14 | C13 | C23 | 178.8° | 180.0° |
| C4 | C14 | N1 | N2 | 179.4° | 180.0° |
| C4 | C14 | N1 | HN1 | 0.5° | 0.1° |
| H5 | C5 | C6 | H6 | 1.2° | 0.0° |
| N11 | C12 | C13 | O2 | 177.3° | 180.0° |
| N11 | C12 | C13 | C14 | 3.1° | 0.1° |
| N11 | C12 | C13 | C23 | 176.9° | 179.9° |
| C12 | N11 | C18 | C7 | 104.5° | 90.0° |
| C12 | N11 | C18 | H181 | 135.5° | 30.0° |
| C12 | N11 | C18 | H182 | 16.2° | 150.0° |
| C18 | N11 | C12 | C13 | 177.0° | 180.0° |
| C18 | N11 | C12 | O2 | 0.1° | 0.0° |
| N11 | C18 | C7 | H181 | 120.0° | 120.0° |
| N11 | C18 | C7 | H182 | 120.7° | 120.0° |
| N11 | C18 | H181 | H182 | 120.8° | 120.0° |
| N11 | C18 | C7 | H71 | 1.6° | 180.0° |
| N11 | C18 | C7 | H72 | 121.6° | 60.0° |
| N11 | C18 | C7 | H73 | 118.4° | 60.0° |
| C12 | C13 | C14 | C23 | 180.0° | 179.9° |
| C12 | C13 | C14 | N1 | 176.9° | 180.0° |
| C12 | C13 | C23 | N2 | 177.5° | 180.0° |
| C12 | C13 | C23 | C9 | 0.4° | 0.1° |
| O2 | C12 | C13 | C14 | 179.6° | 179.9° |
| O2 | C12 | C13 | C23 | 0.5° | 0.1° |
| C13 | C14 | N1 | N2 | 2.7° | 0.0° |
| C13 | C14 | N1 | HN1 | 177.3° | 179.9° |
| C14 | C13 | C23 | N2 | 2.4° | 0.1° |
| C14 | C13 | C23 | C9 | 179.6° | 180.0° |
| C23 | C13 | C14 | N1 | 3.0° | 0.1° |
| C13 | C23 | N2 | N1 | 0.7° | 0.1° |
| C13 | C23 | N2 | C9 | 178.1° | 180.0° |
| C13 | C23 | C9 | H91 | 57.2° | 90.0° |
| C13 | C23 | C9 | H92 | 177.2° | 150.0° |
| C13 | C23 | C9 | H93 | 62.8° | 30.0° |
| C14 | N1 | N2 | HN1 | 180.0° | 179.9° |
| C14 | N1 | N2 | C23 | 1.1° | 0.1° |
| C7 | C18 | H181 | H182 | 120.7° | 120.0° |
| C18 | C7 | H71 | H72 | 120.0° | 120.0° |
| C18 | C7 | H71 | H73 | 120.0° | 120.0° |
| C18 | C7 | H72 | H73 | 120.0° | 120.0° |
| H181 | C18 | C7 | H71 | 118.4° | 60.0° |
| H181 | C18 | C7 | H72 | 1.6° | 180.0° |
| H181 | C18 | C7 | H73 | 121.6° | 60.0° |
| H182 | C18 | C7 | H71 | 122.3° | 60.0° |
| H182 | C18 | C7 | H72 | 117.7° | 60.0° |
| H182 | C18 | C7 | H73 | 2.3° | 180.0° |
| N1 | N2 | C23 | C9 | 178.8° | 180.0° |
| HN1 | N1 | N2 | C23 | 178.9° | 180.0° |
| N2 | C23 | C9 | H91 | 120.4° | 90.0° |
| N2 | C23 | C9 | H92 | 0.5° | 30.0° |
| N2 | C23 | C9 | H93 | 119.6° | 150.1° |
| C23 | C9 | H91 | H92 | 120.0° | 120.0° |
| C23 | C9 | H91 | H93 | 120.0° | 120.0° |
| C23 | C9 | H92 | H93 | 120.0° | 120.1° |
| H91 | C9 | H92 | H93 | 120.0° | 119.9° |
| H71 | C7 | H72 | H73 | 120.0° | 120.0° |
