BES
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | sing | 1.47Å | 1.44Å | |
| N2 | HN21 | sing | 1.01Å | 1.02Å | |
| N2 | HN22 | sing | 1.01Å | 1.02Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C2 | O2 | sing | 1.43Å | 1.41Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | doub | 1.21Å | 1.24Å | |
| C3 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C4 | sing | 1.46Å | 1.46Å | |
| N1 | HN | sing | 0.97Å | 1.02Å | |
| C4 | C13 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.51Å | 1.57Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | C16 | sing | 1.53Å | 1.51Å | |
| C14 | H14 | sing | 1.09Å | 1.11Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C15 | H153 | sing | 1.09Å | 1.12Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C16 | H163 | sing | 1.09Å | 1.12Å | |
| C5 | O1 | sing | 1.34Å | 1.30Å | |
| C5 | O4 | doub | 1.21Å | 1.22Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | HN21 | 112.4° | 106.7° |
| C1 | N2 | HN22 | 111.2° | 106.7° |
| N2 | C1 | C6 | 112.3° | 109.4° |
| N2 | C1 | C2 | 109.1° | 109.5° |
| N2 | C1 | H1 | 108.7° | 109.5° |
| HN21 | N2 | HN22 | 111.1° | 106.7° |
| C6 | C1 | C2 | 112.2° | 109.5° |
| C6 | C1 | H1 | 105.4° | 109.5° |
| C1 | C6 | C7 | 115.8° | 109.5° |
| C1 | C6 | H61 | 109.9° | 109.4° |
| C1 | C6 | H62 | 109.9° | 109.5° |
| C2 | C1 | H1 | 108.9° | 109.4° |
| C1 | C2 | O2 | 109.1° | 109.4° |
| C1 | C2 | C3 | 106.7° | 109.5° |
| C1 | C2 | H2 | 111.2° | 109.5° |
| C7 | C6 | H61 | 109.9° | 109.4° |
| C7 | C6 | H62 | 109.9° | 109.5° |
| C6 | C7 | C8 | 120.6° | 120.0° |
| C6 | C7 | C12 | 121.4° | 120.0° |
| H61 | C6 | H62 | 100.4° | 109.5° |
| C8 | C7 | C12 | 118.0° | 120.0° |
| C7 | C8 | C9 | 121.4° | 120.0° |
| C7 | C8 | H8 | 119.9° | 120.0° |
| C7 | C12 | C11 | 121.1° | 120.0° |
| C7 | C12 | H12 | 119.4° | 120.0° |
| C9 | C8 | H8 | 118.6° | 120.0° |
| C8 | C9 | C10 | 120.0° | 120.0° |
| C8 | C9 | H9 | 119.4° | 120.0° |
| C11 | C12 | H12 | 119.5° | 120.0° |
| C12 | C11 | C10 | 120.0° | 120.0° |
| C12 | C11 | H11 | 120.3° | 120.0° |
| C10 | C9 | H9 | 120.6° | 120.1° |
| C9 | C10 | C11 | 119.5° | 120.0° |
| C9 | C10 | H10 | 120.6° | 120.0° |
| C10 | C11 | H11 | 119.7° | 120.0° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| O2 | C2 | C3 | 108.4° | 109.5° |
| O2 | C2 | H2 | 109.5° | 109.4° |
| C2 | O2 | HO2 | 109.2° | 106.8° |
| C3 | C2 | H2 | 111.9° | 109.5° |
| C2 | C3 | O3 | 122.3° | 119.9° |
| C2 | C3 | N1 | 113.1° | 120.0° |
| O3 | C3 | N1 | 124.5° | 120.0° |
| C3 | N1 | C4 | 119.8° | 120.0° |
| C3 | N1 | HN | 116.2° | 119.9° |
| C4 | N1 | HN | 124.0° | 120.1° |
| N1 | C4 | C13 | 106.5° | 109.5° |
| N1 | C4 | C5 | 110.6° | 109.4° |
| N1 | C4 | H4 | 111.0° | 109.5° |
| C13 | C4 | C5 | 110.4° | 109.4° |
| C13 | C4 | H4 | 111.3° | 109.5° |
| C4 | C13 | C14 | 120.8° | 109.4° |
| C4 | C13 | H131 | 108.1° | 109.4° |
| C4 | C13 | H132 | 108.1° | 109.5° |
| C5 | C4 | H4 | 107.1° | 109.4° |
| C4 | C5 | O1 | 117.0° | 120.0° |
| C4 | C5 | O4 | 119.9° | 120.0° |
| C14 | C13 | H131 | 108.2° | 109.5° |
| C14 | C13 | H132 | 108.2° | 109.5° |
| C13 | C14 | C15 | 116.4° | 109.4° |
| C13 | C14 | C16 | 110.9° | 109.4° |
| C13 | C14 | H14 | 104.8° | 109.5° |
| H131 | C13 | H132 | 101.8° | 109.5° |
| C15 | C14 | C16 | 113.3° | 109.5° |
| C15 | C14 | H14 | 101.8° | 109.5° |
| C14 | C15 | H151 | 116.4° | 109.5° |
| C14 | C15 | H152 | 109.7° | 109.5° |
| C14 | C15 | H153 | 109.7° | 109.5° |
| C16 | C14 | H14 | 108.5° | 109.5° |
| C14 | C16 | H161 | 110.9° | 109.5° |
| C14 | C16 | H162 | 111.7° | 109.5° |
| C14 | C16 | H163 | 111.7° | 109.4° |
| H151 | C15 | H152 | 109.7° | 109.4° |
| H151 | C15 | H153 | 109.6° | 109.5° |
| H152 | C15 | H153 | 100.5° | 109.5° |
| H161 | C16 | H162 | 111.6° | 109.5° |
| H161 | C16 | H163 | 111.8° | 109.5° |
| H162 | C16 | H163 | 98.7° | 109.4° |
| O1 | C5 | O4 | 123.0° | 120.0° |
| C5 | O1 | HO1 | 117.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | HN21 | HN22 | 125.3° | 113.7° |
| N2 | C1 | C6 | C2 | 123.4° | 120.0° |
| N2 | C1 | C6 | H1 | 118.2° | 120.0° |
| N2 | C1 | C2 | H1 | 118.5° | 120.0° |
| N2 | C1 | C6 | C7 | 52.9° | 60.0° |
| N2 | C1 | C6 | H61 | 178.1° | 179.9° |
| N2 | C1 | C6 | H62 | 72.3° | 60.1° |
| N2 | C1 | C2 | O2 | 43.3° | 60.1° |
| N2 | C1 | C2 | C3 | 160.3° | 60.0° |
| N2 | C1 | C2 | H2 | 77.5° | 180.0° |
| HN21 | N2 | C1 | C6 | 180.0° | 60.0° |
| HN21 | N2 | C1 | C2 | 54.9° | 60.0° |
| HN21 | N2 | C1 | H1 | 63.7° | 180.0° |
| HN22 | N2 | C1 | C6 | 54.7° | 173.8° |
| HN22 | N2 | C1 | C2 | 70.4° | 53.7° |
| HN22 | N2 | C1 | H1 | 171.0° | 66.2° |
| C6 | C1 | C2 | H1 | 116.3° | 120.0° |
| C1 | C6 | C7 | H61 | 125.3° | 120.0° |
| C1 | C6 | C7 | H62 | 125.2° | 120.0° |
| C1 | C6 | H61 | H62 | 115.7° | 120.0° |
| C1 | C6 | C7 | C8 | 124.8° | 90.0° |
| C1 | C6 | C7 | C12 | 57.0° | 90.3° |
| C6 | C1 | C2 | O2 | 168.5° | 59.9° |
| C6 | C1 | C2 | C3 | 74.6° | 180.0° |
| C6 | C1 | C2 | H2 | 47.6° | 60.0° |
| C2 | C1 | C6 | C7 | 176.3° | 180.0° |
| C2 | C1 | C6 | H61 | 58.5° | 60.0° |
| C2 | C1 | C6 | H62 | 51.1° | 59.9° |
| C1 | C2 | O2 | C3 | 115.8° | 120.0° |
| C1 | C2 | O2 | H2 | 121.9° | 120.0° |
| C1 | C2 | C3 | H2 | 121.8° | 120.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.1° |
| C1 | C2 | C3 | O3 | 63.7° | 120.0° |
| C1 | C2 | C3 | N1 | 118.0° | 60.0° |
| H1 | C1 | C6 | C7 | 65.4° | 60.0° |
| H1 | C1 | C6 | H61 | 59.9° | 60.0° |
| H1 | C1 | C6 | H62 | 169.4° | 179.9° |
| H1 | C1 | C2 | O2 | 75.2° | 180.0° |
| H1 | C1 | C2 | C3 | 41.7° | 60.0° |
| H1 | C1 | C2 | H2 | 163.9° | 60.1° |
| C7 | C6 | H61 | H62 | 115.7° | 120.0° |
| C6 | C7 | C8 | C12 | 178.2° | 179.7° |
| C6 | C7 | C8 | C9 | 175.3° | 180.0° |
| C6 | C7 | C8 | H8 | 4.7° | 0.0° |
| C6 | C7 | C12 | C11 | 176.0° | 179.8° |
| C6 | C7 | C12 | H12 | 4.1° | 0.2° |
| H61 | C6 | C7 | C8 | 109.9° | 30.0° |
| H61 | C6 | C7 | C12 | 68.2° | 149.8° |
| H62 | C6 | C7 | C8 | 0.4° | 150.0° |
| H62 | C6 | C7 | C12 | 177.8° | 29.7° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C7 | C12 | C11 | 2.2° | 0.5° |
| C8 | C7 | C12 | H12 | 177.7° | 179.9° |
| C7 | C8 | C9 | C10 | 1.8° | 0.0° |
| C7 | C8 | C9 | H9 | 178.2° | 179.9° |
| C12 | C7 | C8 | C9 | 2.9° | 0.3° |
| C12 | C7 | C8 | H8 | 177.1° | 179.7° |
| C7 | C12 | C11 | H12 | 179.9° | 179.6° |
| C7 | C12 | C11 | C10 | 0.5° | 0.4° |
| C7 | C12 | C11 | H11 | 179.5° | 179.7° |
| C8 | C9 | C10 | H9 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| H8 | C8 | C9 | C10 | 178.1° | 180.0° |
| H8 | C8 | C9 | H9 | 1.8° | 0.1° |
| C12 | C11 | C10 | C9 | 0.6° | 0.2° |
| C12 | C11 | C10 | H11 | 180.0° | 179.8° |
| C12 | C11 | C10 | H10 | 179.5° | 179.8° |
| H12 | C12 | C11 | C10 | 179.4° | 180.0° |
| H12 | C12 | C11 | H11 | 0.6° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 179.4° | 180.0° |
| H9 | C9 | C10 | C11 | 180.0° | 180.0° |
| H9 | C9 | C10 | H10 | 0.0° | 0.0° |
| H11 | C11 | C10 | H10 | 0.6° | 0.0° |
| O2 | C2 | C3 | H2 | 120.8° | 120.0° |
| O2 | C2 | C3 | O3 | 53.6° | 0.0° |
| O2 | C2 | C3 | N1 | 124.6° | 180.0° |
| C3 | C2 | O2 | HO2 | 64.2° | 60.0° |
| C2 | C3 | O3 | N1 | 178.1° | 179.9° |
| C2 | C3 | N1 | C4 | 178.1° | 179.9° |
| C2 | C3 | N1 | HN | 1.9° | 0.0° |
| H2 | C2 | O2 | HO2 | 58.1° | 180.0° |
| H2 | C2 | C3 | O3 | 174.5° | 119.9° |
| H2 | C2 | C3 | N1 | 3.8° | 60.0° |
| O3 | C3 | N1 | C4 | 0.1° | 0.0° |
| O3 | C3 | N1 | HN | 179.9° | 180.0° |
| C3 | N1 | C4 | HN | 180.0° | 179.9° |
| C3 | N1 | C4 | C13 | 102.0° | 150.0° |
| C3 | N1 | C4 | C5 | 138.0° | 90.0° |
| C3 | N1 | C4 | H4 | 19.2° | 29.9° |
| N1 | C4 | C13 | C5 | 120.2° | 119.9° |
| N1 | C4 | C13 | H4 | 121.0° | 120.1° |
| N1 | C4 | C5 | H4 | 121.1° | 120.0° |
| N1 | C4 | C13 | C14 | 134.0° | 60.1° |
| N1 | C4 | C13 | H131 | 8.8° | 180.0° |
| N1 | C4 | C13 | H132 | 100.7° | 59.9° |
| N1 | C4 | C5 | O1 | 17.5° | 30.0° |
| N1 | C4 | C5 | O4 | 161.0° | 150.0° |
| HN | N1 | C4 | C13 | 78.0° | 29.9° |
| HN | N1 | C4 | C5 | 42.0° | 90.0° |
| HN | N1 | C4 | H4 | 160.8° | 150.0° |
| C13 | C4 | C5 | H4 | 121.3° | 120.0° |
| C4 | C13 | C14 | H131 | 125.2° | 119.9° |
| C4 | C13 | C14 | H132 | 125.3° | 120.0° |
| C4 | C13 | H131 | H132 | 113.8° | 120.0° |
| C4 | C13 | C14 | C15 | 16.9° | 180.0° |
| C4 | C13 | C14 | C16 | 148.4° | 60.0° |
| C4 | C13 | C14 | H14 | 94.6° | 60.0° |
| C13 | C4 | C5 | O1 | 100.1° | 90.0° |
| C13 | C4 | C5 | O4 | 81.4° | 90.0° |
| C5 | C4 | C13 | C14 | 105.8° | 180.0° |
| C5 | C4 | C13 | H131 | 128.9° | 60.0° |
| C5 | C4 | C13 | H132 | 19.5° | 60.0° |
| C4 | C5 | O1 | O4 | 178.4° | 180.0° |
| C4 | C5 | O1 | HO1 | 180.0° | 180.0° |
| H4 | C4 | C13 | C14 | 13.0° | 60.0° |
| H4 | C4 | C13 | H131 | 112.2° | 59.9° |
| H4 | C4 | C13 | H132 | 138.3° | 179.9° |
| H4 | C4 | C5 | O1 | 138.6° | 150.0° |
| H4 | C4 | C5 | O4 | 39.9° | 30.0° |
| C14 | C13 | H131 | H132 | 113.9° | 120.1° |
| C13 | C14 | C15 | C16 | 130.3° | 119.9° |
| C13 | C14 | C15 | H14 | 113.3° | 120.0° |
| C13 | C14 | C16 | H14 | 114.6° | 120.0° |
| C13 | C14 | C15 | H151 | 180.0° | 180.0° |
| C13 | C14 | C15 | H152 | 54.7° | 60.0° |
| C13 | C14 | C15 | H153 | 54.7° | 60.0° |
| C13 | C14 | C16 | H161 | 179.9° | 60.0° |
| C13 | C14 | C16 | H162 | 54.7° | 60.1° |
| C13 | C14 | C16 | H163 | 54.7° | 180.0° |
| H131 | C13 | C14 | C15 | 108.3° | 60.0° |
| H131 | C13 | C14 | C16 | 23.2° | 59.9° |
| H131 | C13 | C14 | H14 | 140.2° | 180.0° |
| H132 | C13 | C14 | C15 | 142.2° | 60.0° |
| H132 | C13 | C14 | C16 | 86.3° | 180.0° |
| H132 | C13 | C14 | H14 | 30.6° | 60.0° |
| C15 | C14 | C16 | H14 | 112.3° | 120.1° |
| C14 | C15 | H151 | H152 | 125.3° | 120.0° |
| C14 | C15 | H151 | H153 | 125.3° | 120.1° |
| C14 | C15 | H152 | H153 | 115.5° | 120.0° |
| C15 | C14 | C16 | H161 | 46.9° | 59.9° |
| C15 | C14 | C16 | H162 | 78.3° | 180.0° |
| C15 | C14 | C16 | H163 | 172.3° | 60.1° |
| C16 | C14 | C15 | H151 | 49.6° | 60.1° |
| C16 | C14 | C15 | H152 | 174.9° | 180.0° |
| C16 | C14 | C15 | H153 | 75.6° | 60.0° |
| C14 | C16 | H161 | H162 | 125.2° | 120.1° |
| C14 | C16 | H161 | H163 | 125.3° | 120.0° |
| C14 | C16 | H162 | H163 | 117.6° | 120.0° |
| H14 | C14 | C15 | H151 | 66.7° | 60.0° |
| H14 | C14 | C15 | H152 | 58.6° | 59.9° |
| H14 | C14 | C15 | H153 | 168.0° | 180.0° |
| H14 | C14 | C16 | H161 | 65.4° | 180.0° |
| H14 | C14 | C16 | H162 | 169.4° | 59.9° |
| H14 | C14 | C16 | H163 | 59.9° | 60.0° |
| H151 | C15 | H152 | H153 | 115.4° | 120.0° |
| H161 | C16 | H162 | H163 | 117.6° | 120.0° |
| O4 | C5 | O1 | HO1 | 1.6° | 0.0° |
