0B3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C5 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C6 | C2 | sing | 1.53Å | 1.52Å | |
| C5 | N3 | sing | 1.35Å | 1.34Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C7 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.46Å | 1.45Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| N3 | C4 | sing | 1.47Å | 1.46Å | |
| N3 | C3 | sing | 1.38Å | 1.35Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C3 | doub | 1.30Å | 1.26Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C3 | N2 | sing | 1.37Å | 1.33Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C5 | C6 | 119.4° | 120.3° |
| O | C5 | N3 | 122.0° | 120.4° |
| C5 | C6 | C2 | 107.7° | 109.2° |
| C6 | C5 | N3 | 118.6° | 119.3° |
| C5 | C6 | H6 | 109.9° | 109.6° |
| C5 | C6 | H7 | 109.9° | 109.5° |
| C6 | C2 | C1 | 109.4° | 109.4° |
| C6 | C2 | C7 | 108.9° | 109.4° |
| C6 | C2 | N1 | 108.8° | 109.9° |
| C2 | C6 | H6 | 109.9° | 109.6° |
| C2 | C6 | H7 | 109.9° | 109.4° |
| C5 | N3 | C4 | 118.8° | 120.0° |
| C5 | N3 | C3 | 119.0° | 120.1° |
| C1 | C2 | C7 | 109.4° | 109.4° |
| C1 | C2 | N1 | 109.9° | 109.1° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C7 | C2 | N1 | 110.4° | 109.6° |
| C2 | C7 | C8 | 110.8° | 109.4° |
| C2 | C7 | H11 | 109.1° | 109.5° |
| C2 | C7 | H12 | 109.1° | 109.5° |
| C2 | N1 | C3 | 121.8° | 121.4° |
| C7 | C8 | C9 | 111.4° | 109.4° |
| C8 | C7 | H11 | 109.1° | 109.5° |
| C8 | C7 | H12 | 109.2° | 109.5° |
| C7 | C8 | H13 | 109.0° | 109.5° |
| C7 | C8 | H14 | 109.0° | 109.5° |
| C4 | N3 | C3 | 122.2° | 119.9° |
| N3 | C4 | H1 | 109.5° | 109.4° |
| N3 | C4 | H2 | 109.5° | 109.5° |
| N3 | C4 | H3 | 109.5° | 109.5° |
| N3 | C3 | N1 | 122.6° | 121.4° |
| N3 | C3 | N2 | 119.5° | 119.3° |
| C13 | C14 | C9 | 120.1° | 120.0° |
| C14 | C13 | C12 | 120.0° | 120.0° |
| C13 | C14 | H15 | 119.9° | 120.1° |
| C14 | C13 | H16 | 120.0° | 120.0° |
| C14 | C9 | C8 | 121.1° | 120.0° |
| C14 | C9 | C10 | 119.5° | 120.0° |
| C9 | C14 | H15 | 119.9° | 119.9° |
| C13 | C12 | C11 | 120.2° | 120.0° |
| C12 | C13 | H16 | 120.0° | 120.0° |
| C13 | C12 | H17 | 119.9° | 120.0° |
| N1 | C3 | N2 | 117.9° | 119.3° |
| C8 | C9 | C10 | 119.5° | 120.0° |
| C9 | C8 | H13 | 109.0° | 109.5° |
| C9 | C8 | H14 | 109.0° | 109.5° |
| C3 | N2 | H4 | 120.0° | 120.0° |
| C3 | N2 | H5 | 120.0° | 120.0° |
| C9 | C10 | C11 | 120.8° | 120.0° |
| C9 | C10 | H19 | 119.6° | 120.0° |
| C12 | C11 | C10 | 119.4° | 120.0° |
| C11 | C12 | H17 | 119.9° | 120.0° |
| C12 | C11 | H18 | 120.3° | 120.0° |
| C10 | C11 | H18 | 120.3° | 120.0° |
| C11 | C10 | H19 | 119.6° | 120.0° |
| H1 | C4 | H2 | 109.4° | 109.5° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.4° | 109.5° |
| H4 | N2 | H5 | 120.0° | 120.1° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H10 | 109.4° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.6° |
| H11 | C7 | H12 | 109.4° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C5 | C6 | N3 | 179.2° | 179.6° |
| O | C5 | C6 | C2 | 140.3° | 147.3° |
| O | C5 | N3 | C4 | 5.0° | 0.4° |
| O | C5 | N3 | C3 | 175.1° | 179.5° |
| O | C5 | C6 | H6 | 99.9° | 27.3° |
| O | C5 | C6 | H7 | 20.6° | 92.9° |
| C5 | C6 | C2 | H6 | 119.7° | 120.0° |
| C5 | C6 | C2 | H7 | 119.7° | 119.9° |
| C5 | C6 | C2 | C1 | 169.6° | 72.6° |
| C5 | C6 | C2 | C7 | 70.9° | 167.5° |
| C5 | C6 | C2 | N1 | 49.5° | 47.1° |
| C6 | C5 | N3 | C4 | 175.7° | 179.2° |
| C6 | C5 | N3 | C3 | 4.1° | 0.9° |
| C5 | C6 | H6 | H7 | 120.9° | 120.2° |
| C2 | C6 | C5 | N3 | 38.9° | 32.3° |
| C6 | C2 | C1 | C7 | 119.2° | 119.9° |
| C6 | C2 | C1 | N1 | 119.4° | 120.2° |
| C6 | C2 | C7 | N1 | 119.4° | 120.5° |
| C6 | C2 | C7 | C8 | 160.6° | 180.0° |
| C6 | C2 | N1 | C3 | 31.4° | 34.3° |
| C2 | C6 | H6 | H7 | 120.8° | 120.0° |
| C6 | C2 | C1 | H8 | 180.0° | 60.0° |
| C6 | C2 | C1 | H9 | 60.0° | 180.0° |
| C6 | C2 | C1 | H10 | 60.0° | 59.9° |
| C6 | C2 | C7 | H11 | 79.2° | 60.1° |
| C6 | C2 | C7 | H12 | 40.4° | 60.0° |
| C5 | N3 | C4 | C3 | 179.9° | 179.9° |
| C5 | N3 | C3 | N1 | 21.2° | 19.5° |
| C5 | N3 | C3 | N2 | 159.8° | 160.6° |
| C5 | N3 | C4 | H1 | 180.0° | 90.1° |
| C5 | N3 | C4 | H2 | 60.0° | 149.9° |
| C5 | N3 | C4 | H3 | 60.0° | 29.9° |
| N3 | C5 | C6 | H6 | 80.8° | 152.3° |
| N3 | C5 | C6 | H7 | 158.6° | 87.5° |
| C1 | C2 | C7 | N1 | 121.1° | 119.6° |
| C1 | C2 | C7 | C8 | 79.9° | 60.1° |
| C1 | C2 | N1 | C3 | 151.1° | 85.6° |
| C1 | C2 | C6 | H6 | 49.9° | 47.5° |
| C1 | C2 | C6 | H7 | 70.6° | 167.6° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | C7 | H11 | 40.3° | 59.8° |
| C1 | C2 | C7 | H12 | 159.8° | 179.9° |
| C2 | C7 | C8 | H11 | 120.2° | 119.9° |
| C2 | C7 | C8 | H12 | 120.2° | 120.0° |
| C7 | C2 | N1 | C3 | 88.1° | 154.6° |
| C2 | C7 | C8 | C9 | 167.0° | 180.0° |
| C7 | C2 | C6 | H6 | 169.4° | 72.4° |
| C7 | C2 | C6 | H7 | 48.8° | 47.7° |
| C7 | C2 | C1 | H8 | 60.8° | 59.9° |
| C7 | C2 | C1 | H9 | 179.2° | 60.1° |
| C7 | C2 | C1 | H10 | 59.2° | 179.8° |
| C2 | C7 | H11 | H12 | 119.4° | 120.0° |
| C2 | C7 | C8 | H13 | 46.7° | 60.1° |
| C2 | C7 | C8 | H14 | 72.7° | 60.0° |
| N1 | C2 | C7 | C8 | 41.2° | 59.4° |
| C2 | N1 | C3 | N3 | 5.6° | 0.2° |
| C2 | N1 | C3 | N2 | 175.4° | 179.7° |
| N1 | C2 | C6 | H6 | 70.2° | 167.2° |
| N1 | C2 | C6 | H7 | 169.3° | 72.7° |
| N1 | C2 | C1 | H8 | 60.6° | 179.8° |
| N1 | C2 | C1 | H9 | 59.4° | 59.8° |
| N1 | C2 | C1 | H10 | 179.4° | 60.3° |
| N1 | C2 | C7 | H11 | 161.4° | 179.4° |
| N1 | C2 | C7 | H12 | 79.1° | 60.6° |
| C7 | C8 | C9 | C14 | 60.2° | 89.7° |
| C7 | C8 | C9 | H13 | 120.3° | 120.0° |
| C7 | C8 | C9 | H14 | 120.3° | 120.0° |
| C7 | C8 | C9 | C10 | 119.7° | 90.1° |
| C8 | C7 | H11 | H12 | 119.4° | 120.0° |
| C7 | C8 | H13 | H14 | 119.1° | 120.0° |
| C4 | N3 | C3 | N1 | 159.0° | 160.6° |
| C4 | N3 | C3 | N2 | 20.0° | 19.3° |
| N3 | C4 | H1 | H2 | 120.0° | 120.0° |
| N3 | C4 | H1 | H3 | 120.0° | 120.0° |
| N3 | C4 | H2 | H3 | 120.0° | 120.0° |
| N3 | C3 | N1 | N2 | 179.0° | 179.9° |
| C3 | N3 | C4 | H1 | 0.2° | 90.0° |
| C3 | N3 | C4 | H2 | 120.2° | 30.0° |
| C3 | N3 | C4 | H3 | 119.9° | 150.0° |
| N3 | C3 | N2 | H4 | 179.0° | 0.1° |
| N3 | C3 | N2 | H5 | 1.0° | 180.0° |
| C13 | C14 | C9 | H15 | 180.0° | 179.9° |
| C14 | C13 | C12 | H16 | 180.0° | 180.0° |
| C13 | C14 | C9 | C8 | 179.9° | 179.9° |
| C13 | C14 | C9 | C10 | 0.0° | 0.3° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | H17 | 179.9° | 180.0° |
| C9 | C14 | C13 | C12 | 0.1° | 0.1° |
| C14 | C9 | C8 | C10 | 179.9° | 179.8° |
| C14 | C9 | C10 | C11 | 0.1° | 0.4° |
| C14 | C9 | C8 | H13 | 179.5° | 150.3° |
| C14 | C9 | C8 | H14 | 60.0° | 30.3° |
| C9 | C14 | C13 | H16 | 180.0° | 180.0° |
| C14 | C9 | C10 | H19 | 179.9° | 179.7° |
| C13 | C12 | C11 | H17 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.2° |
| C12 | C13 | C14 | H15 | 180.0° | 180.0° |
| C13 | C12 | C11 | H18 | 180.0° | 180.0° |
| N1 | C3 | N2 | H4 | 0.0° | 180.0° |
| N1 | C3 | N2 | H5 | 180.0° | 0.1° |
| C8 | C9 | C10 | C11 | 179.8° | 179.8° |
| C9 | C8 | C7 | H11 | 72.8° | 60.0° |
| C9 | C8 | C7 | H12 | 46.8° | 60.0° |
| C9 | C8 | H13 | H14 | 119.1° | 120.0° |
| C8 | C9 | C14 | H15 | 0.1° | 0.0° |
| C8 | C9 | C10 | H19 | 0.2° | 0.1° |
| C3 | N2 | H4 | H5 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.1° | 0.4° |
| C9 | C10 | C11 | H19 | 180.0° | 179.9° |
| C10 | C9 | C8 | H13 | 0.6° | 29.9° |
| C10 | C9 | C8 | H14 | 120.1° | 149.9° |
| C10 | C9 | C14 | H15 | 180.0° | 179.8° |
| C9 | C10 | C11 | H18 | 179.9° | 179.8° |
| C12 | C11 | C10 | H18 | 180.0° | 179.8° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C12 | C11 | C10 | H19 | 179.9° | 179.8° |
| C10 | C11 | C12 | H17 | 180.0° | 179.9° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H11 | C7 | C8 | H13 | 166.9° | 180.0° |
| H11 | C7 | C8 | H14 | 47.5° | 60.0° |
| H12 | C7 | C8 | H13 | 73.5° | 60.0° |
| H12 | C7 | C8 | H14 | 167.1° | 180.0° |
| H15 | C14 | C13 | H16 | 0.0° | 0.1° |
| H16 | C13 | C12 | H17 | 0.1° | 0.0° |
| H17 | C12 | C11 | H18 | 0.0° | 0.0° |
| H18 | C11 | C10 | H19 | 0.1° | 0.0° |
