0B4
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 | 1.51Å | |
| 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 | C9 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C4 | sing | 1.46Å | 1.46Å | |
| N3 | C3 | sing | 1.38Å | 1.34Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C8 | sing | 1.51Å | 1.48Å | |
| N1 | C3 | doub | 1.30Å | 1.26Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C3 | N2 | sing | 1.37Å | 1.33Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C13 | H21 | sing | 1.08Å | 1.08Å | |
| C12 | H22 | sing | 1.08Å | 1.08Å | |
| C11 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C5 | C6 | 118.6° | 120.4° |
| O | C5 | N3 | 122.2° | 120.4° |
| C5 | C6 | C2 | 108.5° | 109.2° |
| C6 | C5 | N3 | 119.2° | 119.3° |
| C5 | C6 | H10 | 109.8° | 109.5° |
| C5 | C6 | H11 | 109.7° | 109.5° |
| C6 | C2 | C1 | 109.2° | 109.4° |
| C6 | C2 | C7 | 107.8° | 109.4° |
| C6 | C2 | N1 | 110.2° | 109.9° |
| C2 | C6 | H10 | 109.7° | 109.6° |
| C2 | C6 | H11 | 109.7° | 109.4° |
| C5 | N3 | C4 | 121.1° | 120.0° |
| C5 | N3 | C3 | 118.4° | 120.1° |
| C1 | C2 | C7 | 108.3° | 109.4° |
| C1 | C2 | N1 | 110.3° | 109.1° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.4° | 109.5° |
| C2 | C1 | H14 | 109.4° | 109.4° |
| C7 | C2 | N1 | 110.9° | 109.6° |
| C2 | C7 | C9 | 112.7° | 117.5° |
| C2 | C7 | C8 | 111.2° | 117.5° |
| C2 | C7 | H15 | 119.6° | 115.6° |
| C2 | N1 | C3 | 123.8° | 121.4° |
| C9 | C7 | C8 | 59.9° | 60.0° |
| C7 | C9 | C8 | 60.1° | 60.0° |
| C9 | C7 | H15 | 119.7° | 117.5° |
| C7 | C9 | H16 | 120.0° | 117.6° |
| C7 | C9 | H17 | 120.0° | 117.5° |
| C7 | C8 | C10 | 107.9° | 117.5° |
| C7 | C8 | C9 | 60.0° | 60.0° |
| C8 | C7 | H15 | 119.7° | 117.5° |
| C7 | C8 | H18 | 120.1° | 117.5° |
| C13 | C12 | C11 | 120.2° | 120.1° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | H21 | 120.0° | 120.0° |
| C13 | C12 | H22 | 119.9° | 120.0° |
| C12 | C11 | C10 | 119.7° | 120.0° |
| C11 | C12 | H22 | 119.9° | 120.0° |
| C12 | C11 | H23 | 120.2° | 120.1° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C13 | C14 | H20 | 120.1° | 120.0° |
| C14 | C13 | H21 | 120.0° | 120.0° |
| C4 | N3 | C3 | 120.6° | 120.0° |
| N3 | C4 | H1 | 109.5° | 109.5° |
| N3 | C4 | H2 | 109.4° | 109.5° |
| N3 | C4 | H3 | 109.5° | 109.5° |
| N3 | C3 | N1 | 121.6° | 121.4° |
| N3 | C3 | N2 | 119.5° | 119.3° |
| C11 | C10 | C15 | 120.2° | 120.0° |
| C11 | C10 | C8 | 120.3° | 120.0° |
| C10 | C11 | H23 | 120.1° | 120.0° |
| C14 | C15 | C10 | 120.0° | 120.0° |
| C14 | C15 | H19 | 120.0° | 120.0° |
| C15 | C14 | H20 | 120.0° | 120.0° |
| C15 | C10 | C8 | 119.5° | 120.0° |
| C10 | C15 | H19 | 120.0° | 120.0° |
| C10 | C8 | C9 | 112.1° | 117.6° |
| C10 | C8 | H18 | 121.2° | 115.5° |
| N1 | C3 | N2 | 118.8° | 119.3° |
| C8 | C9 | H16 | 120.0° | 117.5° |
| C8 | C9 | H17 | 120.0° | 117.5° |
| C9 | C8 | H18 | 120.2° | 117.5° |
| C3 | N2 | H5 | 120.0° | 120.0° |
| C3 | N2 | H6 | 120.0° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H1 | C4 | H3 | 109.4° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H5 | N2 | H6 | 120.0° | 119.9° |
| H10 | C6 | H11 | 109.5° | 109.6° |
| H12 | C1 | H13 | 109.4° | 109.5° |
| H12 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.4° |
| H16 | C9 | H17 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C5 | C6 | N3 | 178.9° | 179.8° |
| O | C5 | C6 | C2 | 137.7° | 147.4° |
| O | C5 | N3 | C4 | 10.6° | 0.6° |
| O | C5 | N3 | C3 | 168.3° | 179.5° |
| O | C5 | C6 | H10 | 102.5° | 27.4° |
| O | C5 | C6 | H11 | 17.8° | 92.8° |
| C5 | C6 | C2 | H10 | 119.9° | 119.9° |
| C5 | C6 | C2 | H11 | 119.8° | 119.9° |
| C5 | C6 | C2 | C1 | 161.7° | 72.6° |
| C5 | C6 | C2 | C7 | 80.8° | 167.6° |
| C5 | C6 | C2 | N1 | 40.4° | 47.2° |
| C6 | C5 | N3 | C4 | 170.5° | 179.2° |
| C6 | C5 | N3 | C3 | 10.5° | 0.8° |
| C5 | C6 | H10 | H11 | 120.5° | 120.2° |
| C2 | C6 | C5 | N3 | 41.2° | 32.4° |
| C6 | C2 | C1 | C7 | 117.2° | 119.8° |
| C6 | C2 | C1 | N1 | 121.3° | 120.3° |
| C6 | C2 | C7 | N1 | 120.7° | 120.6° |
| C6 | C2 | C7 | C9 | 174.8° | 106.4° |
| C6 | C2 | C7 | C8 | 109.7° | 175.0° |
| C6 | C2 | N1 | C3 | 13.9° | 34.4° |
| C2 | C6 | H10 | H11 | 120.4° | 120.1° |
| C6 | C2 | C1 | H12 | 180.0° | 60.0° |
| C6 | C2 | C1 | H13 | 60.0° | 180.0° |
| C6 | C2 | C1 | H14 | 60.0° | 60.1° |
| C6 | C2 | C7 | H15 | 36.5° | 39.2° |
| C5 | N3 | C4 | C3 | 178.9° | 180.0° |
| C5 | N3 | C3 | N1 | 22.6° | 19.4° |
| C5 | N3 | C3 | N2 | 160.1° | 160.6° |
| C5 | N3 | C4 | H1 | 180.0° | 90.0° |
| C5 | N3 | C4 | H2 | 60.0° | 150.0° |
| C5 | N3 | C4 | H3 | 60.0° | 30.0° |
| N3 | C5 | C6 | H10 | 78.6° | 152.3° |
| N3 | C5 | C6 | H11 | 161.1° | 87.4° |
| C1 | C2 | C7 | N1 | 121.2° | 119.6° |
| C1 | C2 | C7 | C9 | 67.1° | 13.5° |
| C1 | C2 | C7 | C8 | 132.2° | 55.1° |
| C1 | C2 | N1 | C3 | 134.6° | 85.6° |
| C1 | C2 | C6 | H10 | 41.8° | 47.3° |
| C1 | C2 | C6 | H11 | 78.5° | 167.6° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H14 | 120.0° | 119.9° |
| C1 | C2 | C7 | H15 | 81.6° | 159.1° |
| C2 | C7 | C9 | C8 | 102.1° | 107.5° |
| C2 | C7 | C9 | H15 | 148.7° | 145.0° |
| C2 | C7 | C8 | H15 | 146.2° | 145.1° |
| C2 | C7 | C8 | C10 | 149.7° | 145.0° |
| C7 | C2 | N1 | C3 | 105.4° | 154.6° |
| C7 | C2 | C6 | H10 | 159.3° | 72.5° |
| C7 | C2 | C6 | H11 | 39.1° | 47.7° |
| C7 | C2 | C1 | H12 | 62.8° | 59.9° |
| C7 | C2 | C1 | H13 | 177.2° | 60.2° |
| C7 | C2 | C1 | H14 | 57.2° | 179.9° |
| C2 | C7 | C9 | H16 | 7.4° | 0.0° |
| C2 | C7 | C9 | H17 | 148.4° | 145.1° |
| C2 | C7 | C8 | H18 | 5.0° | 0.0° |
| N1 | C2 | C7 | C9 | 54.1° | 133.0° |
| N1 | C2 | C7 | C8 | 11.0° | 64.4° |
| C2 | N1 | C3 | N3 | 20.4° | 0.2° |
| C2 | N1 | C3 | N2 | 162.3° | 179.8° |
| N1 | C2 | C6 | H10 | 79.5° | 167.1° |
| N1 | C2 | C6 | H11 | 160.2° | 72.7° |
| N1 | C2 | C1 | H12 | 58.7° | 179.7° |
| N1 | C2 | C1 | H13 | 61.3° | 59.7° |
| N1 | C2 | C1 | H14 | 178.7° | 60.2° |
| N1 | C2 | C7 | H15 | 157.2° | 81.3° |
| C9 | C7 | C8 | H15 | 109.2° | 107.5° |
| C7 | C9 | C8 | C10 | 98.6° | 107.5° |
| C7 | C9 | C8 | H16 | 109.5° | 107.6° |
| C7 | C9 | C8 | H17 | 109.5° | 107.5° |
| C7 | C9 | H16 | H17 | 144.7° | 145.7° |
| C9 | C7 | C8 | H18 | 109.7° | 107.5° |
| C7 | C8 | C10 | C11 | 58.4° | 60.3° |
| C7 | C8 | C10 | C15 | 121.2° | 120.0° |
| C7 | C8 | C10 | H18 | 144.3° | 145.6° |
| C13 | C12 | C11 | H22 | 180.0° | 179.7° |
| C12 | C13 | C14 | H21 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.4° | 0.6° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C12 | C13 | C14 | H20 | 180.0° | 180.0° |
| C13 | C12 | C11 | H23 | 179.6° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.4° |
| C12 | C11 | C10 | H23 | 180.0° | 179.5° |
| C12 | C11 | C10 | C15 | 0.5° | 0.6° |
| C12 | C11 | C10 | C8 | 179.9° | 179.7° |
| C11 | C12 | C13 | H21 | 179.8° | 179.8° |
| C13 | C14 | C15 | H20 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 0.1° | 0.1° |
| C13 | C14 | C15 | H19 | 179.9° | 180.0° |
| C14 | C13 | C12 | H22 | 179.8° | 179.9° |
| C4 | N3 | C3 | N1 | 156.4° | 160.6° |
| C4 | N3 | C3 | N2 | 21.0° | 19.4° |
| 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 | 177.4° | 180.0° |
| C3 | N3 | C4 | H1 | 1.1° | 90.0° |
| C3 | N3 | C4 | H2 | 118.9° | 30.0° |
| C3 | N3 | C4 | H3 | 121.1° | 150.0° |
| N3 | C3 | N2 | H5 | 177.4° | 0.1° |
| N3 | C3 | N2 | H6 | 2.6° | 180.0° |
| C11 | C10 | C15 | C14 | 0.3° | 0.3° |
| C11 | C10 | C15 | C8 | 179.6° | 179.8° |
| C11 | C10 | C8 | C9 | 5.8° | 8.4° |
| C11 | C10 | C8 | H18 | 157.4° | 154.1° |
| C11 | C10 | C15 | H19 | 179.7° | 179.7° |
| C10 | C11 | C12 | H22 | 179.6° | 179.7° |
| C14 | C15 | C10 | H19 | 180.0° | 180.0° |
| C14 | C15 | C10 | C8 | 179.9° | 179.9° |
| C15 | C14 | C13 | H21 | 180.0° | 180.0° |
| C15 | C10 | C8 | C9 | 174.6° | 171.4° |
| C15 | C10 | C8 | H18 | 23.0° | 25.7° |
| C10 | C15 | C14 | H20 | 179.9° | 180.0° |
| C15 | C10 | C11 | H23 | 179.5° | 180.0° |
| C10 | C8 | C9 | H18 | 151.9° | 145.0° |
| C10 | C8 | C7 | H15 | 3.5° | 0.1° |
| C10 | C8 | C9 | H16 | 151.9° | 144.9° |
| C10 | C8 | C9 | H17 | 10.9° | 0.0° |
| C8 | C10 | C15 | H19 | 0.1° | 0.0° |
| C8 | C10 | C11 | H23 | 0.0° | 0.2° |
| N1 | C3 | N2 | H5 | 0.0° | 179.9° |
| N1 | C3 | N2 | H6 | 180.0° | 0.0° |
| C8 | C9 | H16 | H17 | 144.7° | 145.6° |
| C3 | N2 | H5 | H6 | 180.0° | 179.9° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H12 | C1 | H13 | H14 | 120.0° | 120.0° |
| H15 | C7 | C9 | H16 | 141.3° | 145.0° |
| H15 | C7 | C9 | H17 | 0.3° | 0.1° |
| H15 | C7 | C8 | H18 | 141.2° | 145.0° |
| H16 | C9 | C8 | H18 | 0.1° | 0.1° |
| H17 | C9 | C8 | H18 | 141.0° | 145.0° |
| H19 | C15 | C14 | H20 | 0.0° | 0.0° |
| H20 | C14 | C13 | H21 | 0.0° | 0.1° |
| H21 | C13 | C12 | H22 | 0.2° | 0.0° |
| H22 | C12 | C11 | H23 | 0.4° | 0.2° |
