445
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | N2 | sing | 1.40Å | 1.34Å | |
| N2 | C8 | sing | 1.35Å | 1.34Å | |
| C8 | O8 | doub | 1.21Å | 1.23Å | |
| C8 | C7 | sing | 1.49Å | 1.53Å | |
| C7 | O7 | doub | 1.21Å | 1.23Å | |
| C7 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C1 | sing | 1.47Å | 1.48Å | |
| C1 | O5 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| O5 | C5 | sing | 1.43Å | 1.45Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 119.9° | 119.9° |
| C10 | C11 | C12 | 120.5° | 120.1° |
| C11 | C10 | H10 | 120.0° | 120.1° |
| C10 | C11 | H11 | 119.8° | 119.9° |
| C10 | C9 | C14 | 119.3° | 119.8° |
| C10 | C9 | N2 | 123.1° | 120.1° |
| C9 | C10 | H10 | 120.1° | 120.0° |
| C11 | C12 | C13 | 119.9° | 120.1° |
| C12 | C11 | H11 | 119.7° | 120.0° |
| C11 | C12 | H12 | 120.1° | 119.9° |
| C12 | C13 | C14 | 119.6° | 120.1° |
| C13 | C12 | H12 | 120.1° | 120.0° |
| C12 | C13 | H13 | 120.2° | 119.9° |
| C13 | C14 | C9 | 120.8° | 120.0° |
| C14 | C13 | H13 | 120.2° | 120.0° |
| C13 | C14 | H14 | 119.6° | 120.0° |
| C14 | C9 | N2 | 117.6° | 120.1° |
| C9 | C14 | H14 | 119.6° | 120.0° |
| C9 | N2 | C8 | 128.1° | 120.0° |
| C9 | N2 | HN2 | 115.9° | 120.0° |
| N2 | C8 | O8 | 126.3° | 120.0° |
| N2 | C8 | C7 | 116.2° | 120.0° |
| C8 | N2 | HN2 | 115.9° | 120.0° |
| O8 | C8 | C7 | 117.5° | 120.0° |
| C8 | C7 | O7 | 118.4° | 120.0° |
| C8 | C7 | N1 | 118.5° | 120.0° |
| O7 | C7 | N1 | 123.1° | 119.9° |
| C7 | N1 | C1 | 118.6° | 120.0° |
| C7 | N1 | HN1 | 120.7° | 120.0° |
| N1 | C1 | O5 | 107.0° | 109.4° |
| N1 | C1 | C2 | 111.1° | 109.5° |
| C1 | N1 | HN1 | 120.7° | 120.0° |
| N1 | C1 | H1 | 110.4° | 109.5° |
| O5 | C1 | C2 | 110.6° | 109.5° |
| C1 | O5 | C5 | 110.8° | 114.1° |
| O5 | C1 | H1 | 110.9° | 109.5° |
| C1 | C2 | C3 | 110.1° | 109.1° |
| C1 | C2 | O2 | 109.5° | 109.6° |
| C2 | C1 | H1 | 106.8° | 109.5° |
| C1 | C2 | H2 | 109.8° | 109.5° |
| O5 | C5 | C6 | 107.9° | 109.5° |
| O5 | C5 | C4 | 110.0° | 109.4° |
| O5 | C5 | H5 | 111.5° | 109.5° |
| C6 | C5 | C4 | 112.9° | 109.5° |
| C5 | C6 | O6 | 109.3° | 109.5° |
| C6 | C5 | H5 | 108.4° | 109.5° |
| C5 | C6 | H61 | 109.6° | 109.5° |
| C5 | C6 | H62 | 109.6° | 109.5° |
| C5 | C4 | O4 | 109.0° | 109.5° |
| C5 | C4 | C3 | 111.2° | 109.2° |
| C4 | C5 | H5 | 106.3° | 109.5° |
| C5 | C4 | H4 | 108.7° | 109.5° |
| O6 | C6 | H61 | 109.5° | 109.5° |
| O6 | C6 | H62 | 109.6° | 109.4° |
| C6 | O6 | HO6 | 109.5° | 114.1° |
| O4 | C4 | C3 | 109.6° | 109.5° |
| O4 | C4 | H4 | 110.2° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | O3 | 109.7° | 109.6° |
| C4 | C3 | C2 | 111.0° | 109.0° |
| C3 | C4 | H4 | 108.1° | 109.6° |
| C4 | C3 | H3 | 108.4° | 109.5° |
| O3 | C3 | C2 | 109.6° | 109.5° |
| O3 | C3 | H3 | 109.7° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C2 | O2 | 111.7° | 109.5° |
| C2 | C3 | H3 | 108.5° | 109.6° |
| C3 | C2 | H2 | 107.6° | 109.5° |
| O2 | C2 | H2 | 108.1° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C9 | C14 | 0.0° | 0.1° |
| C11 | C10 | C9 | N2 | 179.7° | 180.0° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C14 | C13 | 0.1° | 0.1° |
| C10 | C9 | C14 | N2 | 179.8° | 179.9° |
| C10 | C9 | N2 | C8 | 14.5° | 33.3° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C9 | C14 | H14 | 179.8° | 179.9° |
| C10 | C9 | N2 | HN2 | 165.5° | 146.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C10 | H10 | 179.9° | 179.7° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C9 | 0.3° | 0.1° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 179.7° | 179.9° |
| C13 | C14 | C9 | H14 | 180.0° | 180.0° |
| C13 | C14 | C9 | N2 | 179.9° | 180.0° |
| C14 | C13 | C12 | H12 | 179.8° | 180.0° |
| C14 | C9 | N2 | C8 | 165.7° | 146.6° |
| C14 | C9 | C10 | H10 | 180.0° | 179.8° |
| C9 | C14 | C13 | H13 | 179.7° | 180.0° |
| C14 | C9 | N2 | HN2 | 14.3° | 33.3° |
| C9 | N2 | C8 | HN2 | 180.0° | 180.0° |
| C9 | N2 | C8 | O8 | 0.2° | 5.3° |
| C9 | N2 | C8 | C7 | 179.9° | 174.7° |
| N2 | C9 | C10 | H10 | 0.3° | 0.3° |
| N2 | C9 | C14 | H14 | 0.1° | 0.0° |
| N2 | C8 | O8 | C7 | 179.9° | 180.0° |
| N2 | C8 | C7 | O7 | 0.2° | 0.0° |
| N2 | C8 | C7 | N1 | 179.8° | 180.0° |
| O8 | C8 | C7 | O7 | 179.7° | 180.0° |
| O8 | C8 | C7 | N1 | 0.3° | 0.1° |
| O8 | C8 | N2 | HN2 | 179.8° | 174.7° |
| C8 | C7 | O7 | N1 | 180.0° | 179.9° |
| C8 | C7 | N1 | C1 | 179.8° | 180.0° |
| C7 | C8 | N2 | HN2 | 0.1° | 5.3° |
| C8 | C7 | N1 | HN1 | 0.2° | 0.0° |
| O7 | C7 | N1 | C1 | 0.2° | 0.0° |
| O7 | C7 | N1 | HN1 | 179.8° | 180.0° |
| C7 | N1 | C1 | HN1 | 180.0° | 180.0° |
| C7 | N1 | C1 | O5 | 97.1° | 95.0° |
| C7 | N1 | C1 | C2 | 142.1° | 145.1° |
| C7 | N1 | C1 | H1 | 23.7° | 25.1° |
| N1 | C1 | O5 | C2 | 121.2° | 120.0° |
| N1 | C1 | O5 | H1 | 120.5° | 120.0° |
| N1 | C1 | C2 | H1 | 120.5° | 120.0° |
| N1 | C1 | O5 | C5 | 174.0° | 178.9° |
| N1 | C1 | C2 | C3 | 176.1° | 177.6° |
| N1 | C1 | C2 | O2 | 60.7° | 62.5° |
| N1 | C1 | C2 | H2 | 57.8° | 57.7° |
| O5 | C1 | C2 | H1 | 120.8° | 120.1° |
| C1 | O5 | C5 | C6 | 173.1° | 178.8° |
| C1 | O5 | C5 | C4 | 63.4° | 61.1° |
| O5 | C1 | C2 | C3 | 57.4° | 57.6° |
| O5 | C1 | C2 | O2 | 179.5° | 177.6° |
| O5 | C1 | N1 | HN1 | 82.9° | 85.0° |
| C1 | O5 | C5 | H5 | 54.2° | 58.9° |
| O5 | C1 | C2 | H2 | 60.9° | 62.2° |
| C2 | C1 | O5 | C5 | 64.9° | 61.2° |
| C1 | C2 | C3 | C4 | 49.9° | 57.0° |
| C1 | C2 | C3 | O3 | 171.3° | 176.9° |
| C1 | C2 | C3 | O2 | 121.9° | 120.0° |
| C1 | C2 | C3 | H2 | 119.6° | 119.9° |
| C1 | C2 | O2 | H2 | 119.6° | 120.2° |
| C2 | C1 | N1 | HN1 | 37.9° | 35.0° |
| C1 | C2 | C3 | H3 | 69.0° | 62.9° |
| C1 | C2 | O2 | HO2 | 6.8° | 59.9° |
| O5 | C5 | C6 | C4 | 121.7° | 120.0° |
| O5 | C5 | C6 | H5 | 120.8° | 120.0° |
| O5 | C5 | C4 | H5 | 120.8° | 120.0° |
| O5 | C5 | C6 | O6 | 67.5° | 65.0° |
| O5 | C5 | C4 | O4 | 176.4° | 177.5° |
| O5 | C5 | C4 | C3 | 55.5° | 57.6° |
| C5 | O5 | C1 | H1 | 53.5° | 58.9° |
| O5 | C5 | C6 | H61 | 52.4° | 175.0° |
| O5 | C5 | C6 | H62 | 172.4° | 55.0° |
| O5 | C5 | C4 | H4 | 63.4° | 62.4° |
| C6 | C5 | C4 | H5 | 118.7° | 120.0° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 120.1° | 120.0° |
| C6 | C5 | C4 | O4 | 63.1° | 62.5° |
| C6 | C5 | C4 | C3 | 176.0° | 177.6° |
| C5 | C6 | H61 | H62 | 120.1° | 120.0° |
| C5 | C6 | O6 | HO6 | 77.9° | 180.0° |
| C6 | C5 | C4 | H4 | 57.1° | 57.6° |
| C4 | C5 | C6 | O6 | 54.1° | 175.1° |
| C5 | C4 | O4 | C3 | 121.9° | 119.7° |
| C5 | C4 | O4 | H4 | 119.2° | 120.1° |
| C5 | C4 | C3 | H4 | 119.2° | 120.0° |
| C5 | C4 | C3 | O3 | 170.8° | 176.9° |
| C5 | C4 | C3 | C2 | 49.5° | 57.0° |
| C4 | C5 | C6 | H61 | 174.1° | 55.1° |
| C4 | C5 | C6 | H62 | 65.9° | 64.9° |
| C5 | C4 | O4 | HO4 | 13.8° | 180.0° |
| C5 | C4 | C3 | H3 | 69.4° | 62.9° |
| O6 | C6 | C5 | H5 | 171.6° | 55.0° |
| O6 | C6 | H61 | H62 | 120.1° | 119.9° |
| O4 | C4 | C3 | H4 | 120.2° | 120.1° |
| O4 | C4 | C3 | O3 | 68.6° | 63.3° |
| O4 | C4 | C3 | C2 | 170.1° | 176.9° |
| O4 | C4 | C5 | H5 | 55.7° | 57.5° |
| O4 | C4 | C3 | H3 | 51.2° | 57.0° |
| C4 | C3 | O3 | C2 | 122.1° | 119.5° |
| C4 | C3 | O3 | H3 | 118.9° | 120.2° |
| C4 | C3 | C2 | H3 | 118.9° | 119.9° |
| C4 | C3 | C2 | O2 | 171.8° | 176.9° |
| C3 | C4 | C5 | H5 | 65.3° | 62.3° |
| C3 | C4 | O4 | HO4 | 108.1° | 60.3° |
| C4 | C3 | O3 | HO3 | 83.3° | 179.9° |
| C4 | C3 | C2 | H2 | 69.7° | 62.9° |
| O3 | C3 | C2 | H3 | 119.7° | 120.2° |
| O3 | C3 | C2 | O2 | 66.8° | 63.2° |
| O3 | C3 | C4 | H4 | 51.6° | 56.9° |
| O3 | C3 | C2 | H2 | 51.6° | 57.0° |
| C3 | C2 | O2 | H2 | 118.2° | 120.1° |
| C3 | C2 | C1 | H1 | 63.4° | 62.4° |
| C2 | C3 | C4 | H4 | 69.7° | 63.0° |
| C2 | C3 | O3 | HO3 | 154.6° | 60.4° |
| C3 | C2 | O2 | HO2 | 129.0° | 179.6° |
| O2 | C2 | C1 | H1 | 59.8° | 57.5° |
| O2 | C2 | C3 | H3 | 52.9° | 57.1° |
| H10 | C10 | C11 | H11 | 0.1° | 0.3° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| H12 | C12 | C13 | H13 | 0.3° | 0.1° |
| H13 | C13 | C14 | H14 | 0.3° | 0.0° |
| HN1 | N1 | C1 | H1 | 156.3° | 155.0° |
| H1 | C1 | C2 | H2 | 178.3° | 177.7° |
| H5 | C5 | C6 | H61 | 68.4° | 65.0° |
| H5 | C5 | C6 | H62 | 51.5° | 175.0° |
| H5 | C5 | C4 | H4 | 175.9° | 177.6° |
| H61 | C6 | O6 | HO6 | 162.1° | 59.9° |
| H62 | C6 | O6 | HO6 | 42.1° | 60.0° |
| H4 | C4 | O4 | HO4 | 133.1° | 59.9° |
| H4 | C4 | C3 | H3 | 171.3° | 177.1° |
| H3 | C3 | O3 | HO3 | 35.6° | 59.9° |
| H3 | C3 | C2 | H2 | 171.4° | 177.2° |
| H2 | C2 | O2 | HO2 | 112.8° | 60.2° |
