NBX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C1 | sing | 1.43Å | 1.50Å | |
| O5 | C5 | sing | 1.43Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | N1 | sing | 1.46Å | 1.46Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | C6 | sing | 1.53Å | 1.57Å | |
| C6 | O6 | sing | 1.43Å | 1.46Å | |
| N1 | C7 | sing | 1.35Å | 1.29Å | |
| C7 | O7 | doub | 1.21Å | 1.24Å | |
| C7 | N2 | sing | 1.35Å | 1.32Å | |
| N2 | C8 | sing | 1.35Å | 1.31Å | |
| C8 | O8 | doub | 1.21Å | 1.22Å | |
| C8 | C9 | sing | 1.47Å | 1.52Å | |
| C9 | C10 | doub | 1.40Å | 1.43Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.43Å | Aromatic |
| C10 | C11 | sing | 1.37Å | 1.43Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | N3 | sing | 1.39Å | 1.40Å | |
| C13 | C14 | doub | 1.37Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| 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 | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O5 | C5 | 114.3° | 114.1° |
| O5 | C1 | C2 | 106.3° | 109.4° |
| O5 | C1 | N1 | 108.9° | 109.5° |
| O5 | C1 | H1 | 111.9° | 109.5° |
| O5 | C5 | C4 | 110.2° | 109.4° |
| O5 | C5 | C6 | 109.5° | 109.5° |
| O5 | C5 | H5 | 109.5° | 109.5° |
| C2 | C1 | N1 | 109.4° | 109.5° |
| C1 | C2 | O2 | 107.3° | 109.6° |
| C1 | C2 | C3 | 108.2° | 109.2° |
| C2 | C1 | H1 | 111.4° | 109.4° |
| C1 | C2 | H2 | 111.8° | 109.5° |
| C1 | N1 | C7 | 120.1° | 120.0° |
| N1 | C1 | H1 | 109.0° | 109.5° |
| C1 | N1 | HN1 | 119.9° | 120.1° |
| O2 | C2 | C3 | 109.7° | 109.5° |
| O2 | C2 | H2 | 110.3° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C3 | O3 | 109.7° | 109.5° |
| C2 | C3 | C4 | 107.4° | 109.0° |
| C3 | C2 | H2 | 109.4° | 109.6° |
| C2 | C3 | H3 | 111.0° | 109.5° |
| O3 | C3 | C4 | 110.3° | 109.6° |
| O3 | C3 | H3 | 108.1° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | O4 | 112.0° | 109.5° |
| C3 | C4 | C5 | 110.0° | 109.2° |
| C4 | C3 | H3 | 110.4° | 109.6° |
| C3 | C4 | H4 | 107.1° | 109.5° |
| O4 | C4 | C5 | 108.6° | 109.5° |
| O4 | C4 | H4 | 108.6° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C5 | C6 | 110.9° | 109.5° |
| C5 | C4 | H4 | 110.6° | 109.6° |
| C4 | C5 | H5 | 108.0° | 109.5° |
| C5 | C6 | O6 | 110.4° | 109.5° |
| C6 | C5 | H5 | 108.8° | 109.5° |
| C5 | C6 | H61 | 109.2° | 109.5° |
| C5 | C6 | H62 | 109.0° | 109.5° |
| O6 | C6 | H61 | 109.2° | 109.5° |
| O6 | C6 | H62 | 109.0° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| N1 | C7 | O7 | 120.0° | 120.0° |
| N1 | C7 | N2 | 116.5° | 120.0° |
| C7 | N1 | HN1 | 120.0° | 120.0° |
| O7 | C7 | N2 | 123.4° | 120.1° |
| C7 | N2 | C8 | 123.9° | 120.0° |
| C7 | N2 | HN2 | 118.0° | 120.1° |
| N2 | C8 | O8 | 121.8° | 120.0° |
| N2 | C8 | C9 | 120.9° | 120.0° |
| C8 | N2 | HN2 | 118.1° | 120.0° |
| O8 | C8 | C9 | 117.3° | 120.0° |
| C8 | C9 | C10 | 121.4° | 120.1° |
| C8 | C9 | C14 | 119.4° | 120.1° |
| C10 | C9 | C14 | 119.2° | 119.9° |
| C9 | C10 | C11 | 119.7° | 119.9° |
| C9 | C10 | H10 | 120.2° | 120.0° |
| C9 | C14 | C13 | 121.1° | 119.9° |
| C9 | C14 | H14 | 119.5° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.1° |
| C11 | C10 | H10 | 120.1° | 120.1° |
| C10 | C11 | H11 | 120.0° | 119.9° |
| C11 | C12 | C13 | 120.2° | 120.1° |
| C11 | C12 | N3 | 120.5° | 119.9° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C13 | C12 | N3 | 119.3° | 120.0° |
| C12 | C13 | C14 | 119.9° | 120.1° |
| C12 | C13 | H13 | 120.0° | 119.9° |
| C12 | N3 | HN3 | 109.5° | 120.0° |
| C12 | N3 | HN3A | 109.5° | 120.0° |
| C14 | C13 | H13 | 120.1° | 119.9° |
| C13 | C14 | H14 | 119.5° | 120.1° |
| H61 | C6 | H62 | 110.2° | 109.5° |
| HN3 | N3 | HN3A | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C1 | C2 | N1 | 117.4° | 120.0° |
| O5 | C1 | C2 | H1 | 122.1° | 120.0° |
| O5 | C1 | N1 | H1 | 122.2° | 120.1° |
| O5 | C1 | C2 | O2 | 179.0° | 177.5° |
| O5 | C1 | C2 | C3 | 62.7° | 57.6° |
| C1 | O5 | C5 | C4 | 58.6° | 61.2° |
| C1 | O5 | C5 | C6 | 179.2° | 178.8° |
| O5 | C1 | N1 | C7 | 74.3° | 95.1° |
| O5 | C1 | C2 | H2 | 57.9° | 62.4° |
| C1 | O5 | C5 | H5 | 60.1° | 58.8° |
| O5 | C1 | N1 | HN1 | 105.6° | 85.0° |
| C5 | O5 | C1 | C2 | 62.2° | 61.2° |
| C5 | O5 | C1 | N1 | 179.9° | 178.9° |
| O5 | C5 | C4 | C3 | 55.7° | 57.7° |
| O5 | C5 | C4 | O4 | 178.5° | 177.5° |
| O5 | C5 | C4 | C6 | 121.3° | 119.9° |
| O5 | C5 | C4 | H5 | 119.6° | 120.0° |
| O5 | C5 | C6 | H5 | 119.6° | 120.0° |
| O5 | C5 | C6 | O6 | 81.9° | 65.0° |
| C5 | O5 | C1 | H1 | 59.6° | 58.8° |
| O5 | C5 | C4 | H4 | 62.5° | 62.3° |
| O5 | C5 | C6 | H61 | 38.1° | 175.0° |
| O5 | C5 | C6 | H62 | 158.4° | 55.0° |
| C2 | C1 | N1 | H1 | 122.0° | 120.0° |
| C1 | C2 | O2 | C3 | 117.4° | 119.7° |
| C1 | C2 | O2 | H2 | 122.0° | 120.1° |
| C1 | C2 | C3 | H2 | 122.0° | 119.9° |
| C1 | C2 | C3 | O3 | 177.1° | 176.9° |
| C1 | C2 | C3 | C4 | 63.0° | 56.9° |
| C2 | C1 | N1 | C7 | 169.9° | 145.0° |
| C1 | C2 | O2 | HO2 | 21.3° | 60.0° |
| C1 | C2 | C3 | H3 | 57.7° | 63.0° |
| C2 | C1 | N1 | HN1 | 10.2° | 34.9° |
| N1 | C1 | C2 | O2 | 61.5° | 62.5° |
| N1 | C1 | C2 | C3 | 179.9° | 177.5° |
| C1 | N1 | C7 | HN1 | 180.0° | 179.9° |
| C1 | N1 | C7 | O7 | 2.6° | 0.0° |
| C1 | N1 | C7 | N2 | 178.3° | 180.0° |
| N1 | C1 | C2 | H2 | 59.6° | 57.6° |
| O2 | C2 | C3 | H2 | 121.2° | 120.1° |
| O2 | C2 | C3 | O3 | 60.3° | 63.2° |
| O2 | C2 | C3 | C4 | 179.8° | 176.9° |
| O2 | C2 | C1 | H1 | 59.0° | 57.6° |
| O2 | C2 | C3 | H3 | 59.0° | 57.0° |
| C2 | C3 | O3 | C4 | 118.1° | 119.6° |
| C2 | C3 | O3 | H3 | 121.1° | 120.1° |
| C2 | C3 | C4 | H3 | 121.1° | 119.8° |
| C2 | C3 | C4 | O4 | 179.1° | 176.9° |
| C2 | C3 | C4 | C5 | 58.3° | 57.0° |
| C3 | C2 | C1 | H1 | 59.4° | 62.4° |
| C3 | C2 | O2 | HO2 | 138.7° | 179.7° |
| C2 | C3 | O3 | HO3 | 152.6° | 59.9° |
| C2 | C3 | C4 | H4 | 62.0° | 63.1° |
| O3 | C3 | C4 | H3 | 119.4° | 120.3° |
| O3 | C3 | C4 | O4 | 61.4° | 63.2° |
| O3 | C3 | C4 | C5 | 177.8° | 176.9° |
| O3 | C3 | C2 | H2 | 60.9° | 56.9° |
| O3 | C3 | C4 | H4 | 57.5° | 56.8° |
| C3 | C4 | O4 | C5 | 121.6° | 119.7° |
| C3 | C4 | O4 | H4 | 118.1° | 120.1° |
| C3 | C4 | C5 | H4 | 118.2° | 120.0° |
| C3 | C4 | C5 | C6 | 177.0° | 177.6° |
| C4 | C3 | C2 | H2 | 59.0° | 63.0° |
| C4 | C3 | O3 | HO3 | 89.3° | 179.5° |
| C3 | C4 | O4 | HO4 | 109.5° | 60.0° |
| C3 | C4 | C5 | H5 | 63.9° | 62.3° |
| O4 | C4 | C5 | H4 | 119.0° | 120.2° |
| O4 | C4 | C5 | C6 | 60.2° | 62.5° |
| O4 | C4 | C3 | H3 | 58.0° | 57.0° |
| O4 | C4 | C5 | H5 | 58.9° | 57.5° |
| C4 | C5 | C6 | H5 | 118.7° | 120.1° |
| C4 | C5 | C6 | O6 | 39.8° | 175.1° |
| C5 | C4 | C3 | H3 | 62.8° | 62.9° |
| C5 | C4 | O4 | HO4 | 12.1° | 179.7° |
| C4 | C5 | C6 | H61 | 159.8° | 55.1° |
| C4 | C5 | C6 | H62 | 79.8° | 64.9° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 119.6° | 120.0° |
| C6 | C5 | C4 | H4 | 58.8° | 57.6° |
| C5 | C6 | H61 | H62 | 119.6° | 120.0° |
| C5 | C6 | O6 | HO6 | 73.4° | 180.0° |
| O6 | C6 | C5 | H5 | 158.5° | 55.0° |
| O6 | C6 | H61 | H62 | 119.6° | 120.0° |
| N1 | C7 | O7 | N2 | 179.0° | 180.0° |
| N1 | C7 | N2 | C8 | 176.7° | 180.0° |
| C7 | N1 | C1 | H1 | 47.9° | 25.0° |
| N1 | C7 | N2 | HN2 | 3.3° | 0.1° |
| O7 | C7 | N2 | C8 | 2.3° | 0.0° |
| O7 | C7 | N1 | HN1 | 177.4° | 180.0° |
| O7 | C7 | N2 | HN2 | 177.7° | 180.0° |
| C7 | N2 | C8 | HN2 | 180.0° | 179.9° |
| C7 | N2 | C8 | O8 | 2.4° | 0.0° |
| C7 | N2 | C8 | C9 | 176.4° | 180.0° |
| N2 | C7 | N1 | HN1 | 1.6° | 0.1° |
| N2 | C8 | O8 | C9 | 178.8° | 180.0° |
| N2 | C8 | C9 | C10 | 7.0° | 180.0° |
| N2 | C8 | C9 | C14 | 171.4° | 0.2° |
| O8 | C8 | C9 | C10 | 174.2° | 0.1° |
| O8 | C8 | C9 | C14 | 7.4° | 179.7° |
| O8 | C8 | N2 | HN2 | 177.6° | 180.0° |
| C8 | C9 | C10 | C14 | 178.4° | 179.8° |
| C8 | C9 | C10 | C11 | 178.6° | 180.0° |
| C8 | C9 | C14 | C13 | 178.6° | 179.7° |
| C9 | C8 | N2 | HN2 | 3.7° | 0.1° |
| C8 | C9 | C10 | H10 | 1.5° | 0.0° |
| C8 | C9 | C14 | H14 | 1.3° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C10 | C9 | C14 | C13 | 0.2° | 0.5° |
| C9 | C10 | C11 | H11 | 179.7° | 180.0° |
| C10 | C9 | C14 | H14 | 179.8° | 179.8° |
| C14 | C9 | C10 | C11 | 0.2° | 0.2° |
| C9 | C14 | C13 | C12 | 0.4° | 0.6° |
| C9 | C14 | C13 | H14 | 180.0° | 179.7° |
| C14 | C9 | C10 | H10 | 179.9° | 179.7° |
| C9 | C14 | C13 | H13 | 179.6° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C10 | C11 | C12 | N3 | 179.6° | 180.0° |
| C11 | C12 | C13 | N3 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.3° |
| C12 | C11 | C10 | H10 | 179.7° | 180.0° |
| C11 | C12 | C13 | H13 | 179.5° | 180.0° |
| C11 | C12 | N3 | HN3 | 1.2° | 0.0° |
| C11 | C12 | N3 | HN3A | 121.2° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C13 | C12 | C11 | H11 | 179.6° | 179.9° |
| C12 | C13 | C14 | H14 | 179.6° | 179.7° |
| C13 | C12 | N3 | HN3 | 178.8° | 180.0° |
| C13 | C12 | N3 | HN3A | 58.8° | 0.0° |
| N3 | C12 | C13 | C14 | 179.6° | 179.7° |
| N3 | C12 | C11 | H11 | 0.4° | 0.0° |
| N3 | C12 | C13 | H13 | 0.4° | 0.0° |
| C12 | N3 | HN3 | HN3A | 120.0° | 180.0° |
| H1 | C1 | C2 | H2 | 180.0° | 177.6° |
| H1 | C1 | N1 | HN1 | 132.1° | 154.9° |
| H2 | C2 | O2 | HO2 | 100.7° | 60.1° |
| H2 | C2 | C3 | H3 | 179.8° | 177.1° |
| H3 | C3 | O3 | HO3 | 31.5° | 60.1° |
| H3 | C3 | C4 | H4 | 176.9° | 177.1° |
| H4 | C4 | O4 | HO4 | 132.4° | 60.1° |
| H4 | C4 | C5 | H5 | 177.9° | 177.7° |
| H5 | C5 | C6 | H61 | 81.5° | 65.0° |
| H5 | C5 | C6 | H62 | 38.8° | 175.0° |
| H61 | C6 | O6 | HO6 | 166.7° | 60.0° |
| H62 | C6 | O6 | HO6 | 46.3° | 60.0° |
| H10 | C10 | C11 | H11 | 0.3° | 0.0° |
| H13 | C13 | C14 | H14 | 0.4° | 0.0° |
