NBY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | N3 | doub | 1.22Å | 1.20Å | |
| O10 | N3 | sing | 1.22Å | 1.24Å | |
| N3 | C12 | sing | 1.48Å | 1.40Å | |
| C12 | C13 | doub | 1.38Å | 1.47Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.45Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.45Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| C14 | C9 | doub | 1.40Å | 1.45Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.45Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.52Å | |
| C8 | N2 | sing | 1.35Å | 1.32Å | |
| C8 | O8 | doub | 1.22Å | 1.24Å | |
| N2 | C7 | sing | 1.35Å | 1.41Å | |
| C7 | O7 | doub | 1.22Å | 1.25Å | |
| C7 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C1 | sing | 1.46Å | 1.46Å | |
| O2 | C2 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.57Å | |
| C1 | O5 | sing | 1.43Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| O5 | C5 | sing | 1.43Å | 1.47Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C5 | C4 | sing | 1.53Å | 1.58Å | |
| C5 | C6 | sing | 1.53Å | 1.57Å | |
| C4 | O4 | sing | 1.43Å | 1.45Å | |
| C6 | O6 | sing | 1.43Å | 1.46Å | |
| 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | N3 | O10 | 119.4° | 120.0° |
| O9 | N3 | C12 | 120.6° | 120.0° |
| O10 | N3 | C12 | 120.1° | 120.0° |
| N3 | C12 | C13 | 121.6° | 119.9° |
| N3 | C12 | C11 | 121.1° | 119.8° |
| C13 | C12 | C11 | 117.3° | 120.3° |
| C12 | C13 | C14 | 121.5° | 120.1° |
| C12 | C13 | H13 | 119.3° | 119.9° |
| C12 | C11 | C10 | 121.2° | 120.2° |
| C12 | C11 | H11 | 119.4° | 120.0° |
| C13 | C14 | C9 | 120.1° | 119.9° |
| C14 | C13 | H13 | 119.3° | 119.9° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| C11 | C10 | C9 | 121.2° | 119.8° |
| C11 | C10 | H10 | 119.4° | 120.1° |
| C10 | C11 | H11 | 119.4° | 119.9° |
| C14 | C9 | C10 | 118.8° | 119.7° |
| C14 | C9 | C8 | 120.9° | 120.1° |
| C9 | C14 | H14 | 119.9° | 120.1° |
| C10 | C9 | C8 | 120.3° | 120.2° |
| C9 | C10 | H10 | 119.4° | 120.1° |
| C9 | C8 | N2 | 121.0° | 120.0° |
| C9 | C8 | O8 | 117.4° | 120.0° |
| N2 | C8 | O8 | 121.6° | 120.0° |
| C8 | N2 | C7 | 122.2° | 120.0° |
| C8 | N2 | HN2 | 118.9° | 120.0° |
| N2 | C7 | O7 | 119.2° | 120.0° |
| N2 | C7 | N1 | 120.2° | 120.1° |
| C7 | N2 | HN2 | 118.9° | 120.0° |
| O7 | C7 | N1 | 120.6° | 120.0° |
| C7 | N1 | C1 | 119.8° | 120.1° |
| C7 | N1 | HN1 | 120.1° | 119.9° |
| N1 | C1 | C2 | 109.7° | 109.5° |
| N1 | C1 | O5 | 109.8° | 109.5° |
| N1 | C1 | H1 | 109.7° | 109.5° |
| C1 | N1 | HN1 | 120.1° | 120.0° |
| O2 | C2 | C1 | 111.1° | 109.5° |
| O2 | C2 | C3 | 110.5° | 109.6° |
| O2 | C2 | H2 | 107.3° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C1 | O5 | 111.2° | 109.5° |
| C1 | C2 | C3 | 108.4° | 109.1° |
| C2 | C1 | H1 | 108.3° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | O5 | C5 | 112.7° | 114.1° |
| O5 | C1 | H1 | 108.2° | 109.5° |
| C2 | C3 | O3 | 110.2° | 109.5° |
| C2 | C3 | C4 | 108.9° | 109.0° |
| C3 | C2 | H2 | 110.1° | 109.5° |
| C2 | C3 | H3 | 110.0° | 109.5° |
| O5 | C5 | C4 | 110.2° | 109.4° |
| O5 | C5 | C6 | 109.6° | 109.5° |
| O5 | C5 | H5 | 109.5° | 109.5° |
| O3 | C3 | C4 | 111.1° | 109.6° |
| O3 | C3 | H3 | 107.7° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | C5 | 110.2° | 109.2° |
| C3 | C4 | O4 | 111.0° | 109.5° |
| C4 | C3 | H3 | 109.0° | 109.6° |
| C3 | C4 | H4 | 108.0° | 109.6° |
| C4 | C5 | C6 | 111.3° | 109.5° |
| C5 | C4 | O4 | 109.9° | 109.5° |
| C5 | C4 | H4 | 109.2° | 109.6° |
| C4 | C5 | H5 | 107.8° | 109.5° |
| C5 | C6 | O6 | 109.9° | 109.5° |
| C6 | C5 | H5 | 108.4° | 109.5° |
| C5 | C6 | H61 | 109.3° | 109.5° |
| C5 | C6 | H62 | 109.2° | 109.4° |
| O4 | C4 | H4 | 108.4° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 113.9° |
| O6 | C6 | H61 | 109.3° | 109.5° |
| O6 | C6 | H62 | 109.2° | 109.4° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | N3 | O10 | C12 | 179.9° | 179.9° |
| O9 | N3 | C12 | C13 | 0.2° | 0.1° |
| O9 | N3 | C12 | C11 | 179.9° | 179.7° |
| O10 | N3 | C12 | C13 | 179.9° | 180.0° |
| O10 | N3 | C12 | C11 | 0.2° | 0.2° |
| N3 | C12 | C13 | C11 | 179.7° | 179.8° |
| N3 | C12 | C13 | C14 | 179.8° | 180.0° |
| N3 | C12 | C11 | C10 | 179.8° | 179.7° |
| N3 | C12 | C11 | H11 | 0.2° | 0.3° |
| N3 | C12 | C13 | H13 | 0.2° | 0.2° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 0.0° | 0.1° |
| C12 | C13 | C14 | C9 | 0.2° | 0.5° |
| C13 | C12 | C11 | H11 | 180.0° | 179.9° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.2° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.2° | 0.0° |
| C12 | C11 | C10 | H10 | 179.8° | 179.9° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C13 | C14 | C9 | H14 | 180.0° | 179.5° |
| C13 | C14 | C9 | C10 | 0.3° | 0.5° |
| C13 | C14 | C9 | C8 | 179.5° | 179.7° |
| C11 | C10 | C9 | C14 | 0.3° | 0.2° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 179.5° | 180.0° |
| C14 | C9 | C10 | C8 | 179.8° | 179.8° |
| C14 | C9 | C8 | N2 | 0.1° | 0.3° |
| C14 | C9 | C8 | O8 | 179.8° | 179.7° |
| C14 | C9 | C10 | H10 | 179.7° | 179.8° |
| C9 | C14 | C13 | H13 | 179.8° | 179.7° |
| C10 | C9 | C8 | N2 | 179.9° | 180.0° |
| C10 | C9 | C8 | O8 | 0.0° | 0.1° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C9 | C14 | H14 | 179.7° | 180.0° |
| C9 | C8 | N2 | O8 | 179.9° | 180.0° |
| C9 | C8 | N2 | C7 | 179.2° | 179.9° |
| C9 | C8 | N2 | HN2 | 0.8° | 0.0° |
| C8 | C9 | C10 | H10 | 0.5° | 0.0° |
| C8 | C9 | C14 | H14 | 0.5° | 0.2° |
| C8 | N2 | C7 | HN2 | 180.0° | 179.9° |
| C8 | N2 | C7 | O7 | 179.8° | 0.1° |
| C8 | N2 | C7 | N1 | 0.6° | 180.0° |
| O8 | C8 | N2 | C7 | 0.7° | 0.0° |
| O8 | C8 | N2 | HN2 | 179.3° | 180.0° |
| N2 | C7 | O7 | N1 | 179.6° | 179.9° |
| N2 | C7 | N1 | C1 | 179.5° | 180.0° |
| N2 | C7 | N1 | HN1 | 0.5° | 0.1° |
| O7 | C7 | N1 | C1 | 0.1° | 0.1° |
| O7 | C7 | N1 | HN1 | 179.9° | 180.0° |
| O7 | C7 | N2 | HN2 | 0.2° | 180.0° |
| C7 | N1 | C1 | HN1 | 180.0° | 179.9° |
| C7 | N1 | C1 | C2 | 126.1° | 145.0° |
| C7 | N1 | C1 | O5 | 111.5° | 95.0° |
| C7 | N1 | C1 | H1 | 7.3° | 25.0° |
| N1 | C7 | N2 | HN2 | 179.4° | 0.1° |
| N1 | C1 | C2 | O2 | 58.5° | 62.4° |
| N1 | C1 | C2 | O5 | 121.6° | 120.0° |
| N1 | C1 | C2 | H1 | 119.7° | 120.0° |
| N1 | C1 | O5 | H1 | 119.7° | 120.0° |
| N1 | C1 | C2 | C3 | 180.0° | 177.6° |
| N1 | C1 | O5 | C5 | 179.4° | 178.9° |
| N1 | C1 | C2 | H2 | 59.9° | 57.8° |
| O2 | C2 | C1 | C3 | 121.6° | 119.9° |
| O2 | C2 | C1 | H2 | 118.4° | 120.2° |
| O2 | C2 | C1 | O5 | 179.9° | 177.5° |
| O2 | C2 | C3 | H2 | 118.4° | 120.3° |
| O2 | C2 | C3 | O3 | 57.9° | 63.3° |
| O2 | C2 | C3 | C4 | 180.0° | 176.9° |
| O2 | C2 | C1 | H1 | 61.2° | 57.5° |
| O2 | C2 | C3 | H3 | 60.6° | 56.9° |
| C2 | C1 | O5 | H1 | 118.8° | 120.0° |
| C1 | C2 | C3 | H2 | 119.7° | 119.8° |
| C2 | C1 | O5 | C5 | 59.1° | 61.1° |
| C1 | C2 | C3 | O3 | 179.9° | 176.8° |
| C1 | C2 | C3 | C4 | 58.0° | 57.0° |
| C1 | C2 | O2 | HO2 | 115.0° | 60.0° |
| C1 | C2 | C3 | H3 | 61.3° | 63.0° |
| C2 | C1 | N1 | HN1 | 53.9° | 35.1° |
| O5 | C1 | C2 | C3 | 58.4° | 57.6° |
| C1 | O5 | C5 | C4 | 57.4° | 61.1° |
| C1 | O5 | C5 | C6 | 179.7° | 178.9° |
| O5 | C1 | C2 | H2 | 61.7° | 62.3° |
| C1 | O5 | C5 | H5 | 61.0° | 58.9° |
| O5 | C1 | N1 | HN1 | 68.5° | 85.0° |
| C2 | C3 | O3 | C4 | 120.8° | 119.5° |
| C2 | C3 | O3 | H3 | 119.9° | 120.1° |
| C2 | C3 | C4 | H3 | 120.0° | 119.9° |
| C2 | C3 | C4 | C5 | 58.1° | 57.0° |
| C2 | C3 | C4 | O4 | 179.9° | 176.9° |
| C3 | C2 | C1 | H1 | 60.3° | 62.4° |
| C3 | C2 | O2 | HO2 | 5.4° | 179.7° |
| C2 | C3 | O3 | HO3 | 154.6° | 60.0° |
| C2 | C3 | C4 | H4 | 61.2° | 63.0° |
| O5 | C5 | C4 | C3 | 57.1° | 57.6° |
| O5 | C5 | C4 | C6 | 121.9° | 120.0° |
| O5 | C5 | C4 | H5 | 119.4° | 120.0° |
| O5 | C5 | C6 | H5 | 119.4° | 120.0° |
| O5 | C5 | C4 | O4 | 179.8° | 177.5° |
| O5 | C5 | C6 | O6 | 64.2° | 64.9° |
| C5 | O5 | C1 | H1 | 59.7° | 58.9° |
| O5 | C5 | C4 | H4 | 61.5° | 62.4° |
| O5 | C5 | C6 | H61 | 55.8° | 175.0° |
| O5 | C5 | C6 | H62 | 176.0° | 55.0° |
| O3 | C3 | C4 | H3 | 118.5° | 120.3° |
| O3 | C3 | C4 | C5 | 179.6° | 176.9° |
| O3 | C3 | C4 | O4 | 58.4° | 63.3° |
| O3 | C3 | C2 | H2 | 60.4° | 57.0° |
| O3 | C3 | C4 | H4 | 60.3° | 56.8° |
| C3 | C4 | C5 | O4 | 122.7° | 119.9° |
| C3 | C4 | C5 | H4 | 118.5° | 120.0° |
| C3 | C4 | C5 | C6 | 178.9° | 177.6° |
| C3 | C4 | O4 | H4 | 118.5° | 120.2° |
| C4 | C3 | C2 | H2 | 61.7° | 62.9° |
| C4 | C3 | O3 | HO3 | 33.8° | 179.5° |
| C3 | C4 | O4 | HO4 | 147.1° | 60.0° |
| C3 | C4 | C5 | H5 | 62.4° | 62.3° |
| C4 | C5 | C6 | H5 | 118.4° | 120.0° |
| C5 | C4 | O4 | H4 | 119.3° | 120.2° |
| C4 | C5 | C6 | O6 | 58.0° | 175.1° |
| C5 | C4 | C3 | H3 | 61.9° | 62.9° |
| C5 | C4 | O4 | HO4 | 90.7° | 179.7° |
| C4 | C5 | C6 | H61 | 178.0° | 55.0° |
| C4 | C5 | C6 | H62 | 61.8° | 65.0° |
| C6 | C5 | C4 | O4 | 58.4° | 62.5° |
| C5 | C6 | O6 | H61 | 120.0° | 120.1° |
| C5 | C6 | O6 | H62 | 119.8° | 119.9° |
| C6 | C5 | C4 | H4 | 60.4° | 57.6° |
| C5 | C6 | H61 | H62 | 119.8° | 119.9° |
| C5 | C6 | O6 | HO6 | 61.9° | 180.0° |
| O4 | C4 | C3 | H3 | 60.1° | 57.0° |
| O4 | C4 | C5 | H5 | 60.3° | 57.5° |
| O6 | C6 | C5 | H5 | 176.3° | 55.1° |
| O6 | C6 | H61 | H62 | 119.8° | 120.0° |
| H1 | C1 | C2 | H2 | 179.6° | 177.7° |
| H1 | C1 | N1 | HN1 | 172.8° | 155.1° |
| H2 | C2 | O2 | HO2 | 125.4° | 60.1° |
| H2 | C2 | C3 | H3 | 179.0° | 177.2° |
| H3 | C3 | O3 | HO3 | 85.5° | 60.2° |
| H3 | C3 | C4 | H4 | 178.8° | 177.1° |
| H4 | C4 | O4 | HO4 | 28.5° | 60.2° |
| H4 | C4 | C5 | H5 | 179.1° | 177.6° |
| H5 | C5 | C6 | H61 | 63.7° | 65.0° |
| H5 | C5 | C6 | H62 | 56.5° | 175.0° |
| H61 | C6 | O6 | HO6 | 58.1° | 59.9° |
| H62 | C6 | O6 | HO6 | 178.3° | 60.1° |
| H10 | C10 | C11 | H11 | 0.2° | 0.1° |
| H13 | C13 | C14 | H14 | 0.2° | 0.2° |
