T68
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.46Å | 1.48Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | O5 | sing | 1.43Å | 1.46Å | |
| N1 | C7 | sing | 1.35Å | 1.34Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| N2 | C7 | sing | 1.35Å | 1.34Å | |
| N2 | C8 | sing | 1.35Å | 1.34Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| N3 | C9 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C13 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C7 | O7 | doub | 1.21Å | 1.24Å | |
| C8 | O8 | doub | 1.21Å | 1.23Å | |
| C8 | C9 | sing | 1.48Å | 1.53Å | |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| 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 | |
| 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 112.9° | 109.5° |
| N1 | C1 | O5 | 107.7° | 109.5° |
| C1 | N1 | C7 | 120.2° | 120.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| C1 | N1 | HN1 | 119.9° | 120.0° |
| C2 | C1 | O5 | 108.0° | 109.4° |
| C1 | C2 | O2 | 110.2° | 109.5° |
| C1 | C2 | C3 | 109.1° | 109.1° |
| C2 | C1 | H1 | 108.8° | 109.5° |
| C1 | C2 | H2 | 108.0° | 109.5° |
| C1 | O5 | C5 | 111.8° | 114.1° |
| O5 | C1 | H1 | 109.8° | 109.5° |
| N1 | C7 | N2 | 115.7° | 120.0° |
| N1 | C7 | O7 | 121.6° | 120.0° |
| C7 | N1 | HN1 | 119.9° | 120.0° |
| O2 | C2 | C3 | 112.2° | 109.6° |
| O2 | C2 | H2 | 109.3° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C3 | O3 | 111.3° | 109.5° |
| C2 | C3 | C4 | 110.6° | 109.0° |
| C3 | C2 | H2 | 107.9° | 109.6° |
| C2 | C3 | H3 | 108.0° | 109.5° |
| C7 | N2 | C8 | 125.0° | 120.0° |
| N2 | C7 | O7 | 122.7° | 120.0° |
| C7 | N2 | HN2 | 117.5° | 120.1° |
| N2 | C8 | O8 | 125.4° | 120.0° |
| N2 | C8 | C9 | 114.3° | 120.0° |
| C8 | N2 | HN2 | 117.5° | 120.0° |
| O3 | C3 | C4 | 109.3° | 109.6° |
| O3 | C3 | H3 | 109.5° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | O4 | 108.8° | 109.5° |
| C3 | C4 | C5 | 111.9° | 109.2° |
| C4 | C3 | H3 | 108.1° | 109.6° |
| C3 | C4 | H4 | 108.3° | 109.5° |
| C9 | N3 | C13 | 121.7° | 121.6° |
| N3 | C9 | C8 | 119.9° | 119.7° |
| N3 | C9 | C10 | 120.3° | 120.6° |
| N3 | C13 | C12 | 120.4° | 120.9° |
| N3 | C13 | H13 | 119.8° | 119.6° |
| O4 | C4 | C5 | 109.7° | 109.5° |
| O4 | C4 | H4 | 109.8° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C5 | O5 | 111.3° | 109.4° |
| C4 | C5 | C6 | 114.1° | 109.5° |
| C5 | C4 | H4 | 108.2° | 109.6° |
| C4 | C5 | H5 | 107.8° | 109.5° |
| O5 | C5 | C6 | 106.4° | 109.5° |
| O5 | C5 | H5 | 109.2° | 109.5° |
| C5 | C6 | O6 | 110.4° | 109.5° |
| C6 | C5 | H5 | 107.9° | 109.5° |
| C5 | C6 | H61 | 109.3° | 109.5° |
| C5 | C6 | H62 | 109.2° | 109.4° |
| O6 | C6 | H61 | 109.2° | 109.5° |
| O6 | C6 | H62 | 109.2° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| O8 | C8 | C9 | 120.3° | 120.0° |
| C8 | C9 | C10 | 119.8° | 119.7° |
| C9 | C10 | C11 | 119.4° | 119.0° |
| C9 | C10 | H10 | 120.3° | 120.5° |
| C10 | C11 | C12 | 118.6° | 118.5° |
| C11 | C10 | H10 | 120.3° | 120.5° |
| C10 | C11 | H11 | 120.7° | 120.8° |
| C11 | C12 | C13 | 119.7° | 119.3° |
| C12 | C11 | H11 | 120.7° | 120.7° |
| C11 | C12 | H12 | 120.2° | 120.3° |
| C13 | C12 | H12 | 120.2° | 120.3° |
| C12 | C13 | H13 | 119.8° | 119.6° |
| H61 | C6 | H62 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | O5 | 119.0° | 120.0° |
| N1 | C1 | C2 | H1 | 121.8° | 120.0° |
| N1 | C1 | O5 | H1 | 119.2° | 120.0° |
| C1 | N1 | C7 | HN1 | 180.0° | 180.0° |
| N1 | C1 | C2 | O2 | 54.7° | 62.5° |
| N1 | C1 | C2 | C3 | 178.3° | 177.6° |
| C1 | N1 | C7 | N2 | 179.3° | 180.0° |
| N1 | C1 | O5 | C5 | 171.2° | 178.9° |
| C1 | N1 | C7 | O7 | 1.6° | 0.0° |
| N1 | C1 | C2 | H2 | 64.7° | 57.6° |
| C2 | C1 | O5 | H1 | 118.5° | 120.0° |
| C2 | C1 | N1 | C7 | 145.8° | 145.0° |
| C1 | C2 | O2 | C3 | 121.8° | 119.7° |
| C1 | C2 | O2 | H2 | 118.6° | 120.1° |
| C1 | C2 | C3 | H2 | 117.1° | 119.9° |
| C1 | C2 | C3 | O3 | 176.0° | 176.9° |
| C1 | C2 | C3 | C4 | 54.3° | 56.9° |
| C2 | C1 | O5 | C5 | 66.6° | 61.1° |
| C2 | C1 | N1 | HN1 | 34.2° | 35.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 59.9° |
| C1 | C2 | C3 | H3 | 63.7° | 63.0° |
| O5 | C1 | N1 | C7 | 95.0° | 95.0° |
| O5 | C1 | C2 | O2 | 173.6° | 177.5° |
| O5 | C1 | C2 | C3 | 62.7° | 57.6° |
| C1 | O5 | C5 | C4 | 60.0° | 61.1° |
| C1 | O5 | C5 | C6 | 175.2° | 178.8° |
| O5 | C1 | N1 | HN1 | 85.0° | 84.9° |
| O5 | C1 | C2 | H2 | 54.3° | 62.4° |
| C1 | O5 | C5 | H5 | 58.9° | 58.8° |
| N1 | C7 | N2 | O7 | 179.1° | 180.0° |
| N1 | C7 | N2 | C8 | 179.0° | 180.0° |
| C7 | N1 | C1 | H1 | 24.4° | 25.0° |
| N1 | C7 | N2 | HN2 | 1.0° | 0.0° |
| O2 | C2 | C3 | H2 | 120.5° | 120.2° |
| O2 | C2 | C3 | O3 | 61.5° | 63.2° |
| O2 | C2 | C3 | C4 | 176.8° | 176.9° |
| O2 | C2 | C1 | H1 | 67.2° | 57.6° |
| O2 | C2 | C3 | H3 | 58.7° | 56.9° |
| C2 | C3 | O3 | C4 | 122.4° | 119.6° |
| C2 | C3 | O3 | H3 | 119.3° | 120.1° |
| C2 | C3 | C4 | H3 | 118.0° | 119.9° |
| C2 | C3 | C4 | O4 | 169.3° | 176.9° |
| C2 | C3 | C4 | C5 | 47.9° | 57.0° |
| C3 | C2 | C1 | H1 | 56.5° | 62.4° |
| C3 | C2 | O2 | HO2 | 58.2° | 179.6° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C2 | C3 | C4 | H4 | 71.3° | 63.0° |
| C7 | N2 | C8 | HN2 | 180.0° | 180.0° |
| C7 | N2 | C8 | O8 | 0.2° | 0.0° |
| C7 | N2 | C8 | C9 | 178.8° | 180.0° |
| N2 | C7 | N1 | HN1 | 0.7° | 0.0° |
| N2 | C8 | C9 | N3 | 20.4° | 0.0° |
| C8 | N2 | C7 | O7 | 0.0° | 0.0° |
| N2 | C8 | O8 | C9 | 178.9° | 180.0° |
| N2 | C8 | C9 | C10 | 159.3° | 180.0° |
| O3 | C3 | C4 | H3 | 119.1° | 120.2° |
| O3 | C3 | C4 | O4 | 67.8° | 63.3° |
| O3 | C3 | C4 | C5 | 170.8° | 176.8° |
| O3 | C3 | C2 | H2 | 59.0° | 57.0° |
| O3 | C3 | C4 | H4 | 51.6° | 56.9° |
| C3 | C4 | O4 | C5 | 122.8° | 119.7° |
| C3 | C4 | O4 | H4 | 118.4° | 120.1° |
| C3 | C4 | C5 | H4 | 119.2° | 119.9° |
| C3 | C4 | C5 | O5 | 50.0° | 57.6° |
| C3 | C4 | C5 | C6 | 170.5° | 177.6° |
| C4 | C3 | C2 | H2 | 62.7° | 63.0° |
| C4 | C3 | O3 | HO3 | 57.6° | 179.6° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C3 | C4 | C5 | H5 | 69.7° | 62.4° |
| N3 | C9 | C8 | O8 | 160.5° | 180.0° |
| N3 | C9 | C8 | C10 | 179.7° | 180.0° |
| N3 | C9 | C10 | C11 | 0.0° | 0.0° |
| C9 | N3 | C13 | C12 | 0.4° | 0.0° |
| N3 | C9 | C10 | H10 | 179.9° | 180.0° |
| C9 | N3 | C13 | H13 | 179.6° | 179.9° |
| C13 | N3 | C9 | C8 | 179.5° | 180.0° |
| C13 | N3 | C9 | C10 | 0.2° | 0.0° |
| N3 | C13 | C12 | C11 | 0.3° | 0.0° |
| N3 | C13 | C12 | H13 | 180.0° | 179.9° |
| N3 | C13 | C12 | H12 | 179.7° | 180.0° |
| O4 | C4 | C5 | H4 | 119.8° | 120.2° |
| O4 | C4 | C5 | O5 | 171.0° | 177.5° |
| O4 | C4 | C5 | C6 | 68.6° | 62.5° |
| O4 | C4 | C3 | H3 | 51.3° | 57.0° |
| O4 | C4 | C5 | H5 | 51.2° | 57.5° |
| C4 | C5 | O5 | C6 | 124.8° | 120.1° |
| C4 | C5 | O5 | H5 | 118.9° | 120.0° |
| C4 | C5 | C6 | H5 | 119.7° | 120.0° |
| C4 | C5 | C6 | O6 | 45.1° | 175.0° |
| C5 | C4 | C3 | H3 | 70.1° | 62.9° |
| C5 | C4 | O4 | HO4 | 57.2° | 179.7° |
| C4 | C5 | C6 | H61 | 165.2° | 54.9° |
| C4 | C5 | C6 | H62 | 75.0° | 65.0° |
| O5 | C5 | C6 | H5 | 117.1° | 120.0° |
| O5 | C5 | C6 | O6 | 78.0° | 65.0° |
| C5 | O5 | C1 | H1 | 51.9° | 58.8° |
| O5 | C5 | C4 | H4 | 69.2° | 62.3° |
| O5 | C5 | C6 | H61 | 42.1° | 174.9° |
| O5 | C5 | C6 | H62 | 161.8° | 55.0° |
| C5 | C6 | O6 | H61 | 120.2° | 120.0° |
| C5 | C6 | O6 | H62 | 120.1° | 120.0° |
| C6 | C5 | C4 | H4 | 51.2° | 57.7° |
| C5 | C6 | H61 | H62 | 119.6° | 119.9° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O6 | C6 | C5 | H5 | 164.8° | 55.0° |
| O6 | C6 | H61 | H62 | 119.6° | 120.0° |
| O7 | C7 | N1 | HN1 | 178.4° | 180.0° |
| O7 | C7 | N2 | HN2 | 180.0° | 180.0° |
| O8 | C8 | C9 | C10 | 19.8° | 0.0° |
| O8 | C8 | N2 | HN2 | 179.8° | 180.0° |
| C8 | C9 | C10 | C11 | 179.7° | 180.0° |
| C9 | C8 | N2 | HN2 | 1.2° | 0.1° |
| C8 | C9 | C10 | H10 | 0.2° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.1° | 0.1° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C12 | C11 | C10 | H10 | 179.9° | 180.0° |
| C11 | C12 | C13 | H13 | 179.7° | 179.9° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| H1 | C1 | N1 | HN1 | 155.6° | 155.0° |
| H1 | C1 | C2 | H2 | 173.5° | 177.6° |
| H2 | C2 | O2 | HO2 | 61.4° | 60.1° |
| H2 | C2 | C3 | H3 | 179.2° | 177.1° |
| H3 | C3 | O3 | HO3 | 60.7° | 60.2° |
| H3 | C3 | C4 | H4 | 170.7° | 177.1° |
| H4 | C4 | O4 | HO4 | 61.6° | 60.1° |
| H4 | C4 | C5 | H5 | 171.0° | 177.7° |
| H5 | C5 | C6 | H61 | 75.0° | 65.1° |
| H5 | C5 | C6 | H62 | 44.7° | 175.0° |
| H61 | C6 | O6 | HO6 | 59.8° | 60.0° |
| H62 | C6 | O6 | HO6 | 59.9° | 60.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.1° |
| H11 | C11 | C12 | H12 | 0.0° | 0.1° |
| H12 | C12 | C13 | H13 | 0.3° | 0.0° |
