R0H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C01 | sing | 1.45Å | 1.39Å | |
| C03 | O02 | sing | 1.34Å | 1.46Å | |
| C06 | C05 | sing | 1.54Å | 1.35Å | |
| N07 | C06 | sing | 1.49Å | 1.63Å | |
| C09 | C08 | sing | 1.40Å | 1.44Å | Aromatic |
| C10 | C09 | sing | 1.47Å | 1.46Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| F16 | C13 | sing | 1.35Å | 1.41Å | |
| C12 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| N17 | C11 | sing | 1.39Å | 1.34Å | Aromatic |
| C18 | N17 | sing | 1.37Å | 1.35Å | Aromatic |
| N19 | C18 | sing | 1.33Å | 1.36Å | Aromatic |
| C20 | N19 | doub | 1.32Å | 1.32Å | Aromatic |
| N21 | C20 | sing | 1.32Å | 1.34Å | Aromatic |
| C08 | N07 | sing | 1.38Å | 1.52Å | |
| C22 | N07 | sing | 1.49Å | 1.30Å | |
| C05 | C04 | sing | 1.54Å | 1.54Å | |
| C23 | C04 | sing | 1.53Å | 1.47Å | |
| O24 | C23 | sing | 1.43Å | 1.39Å | |
| C04 | C03 | sing | 1.51Å | 1.58Å | |
| O25 | C03 | doub | 1.21Å | 1.22Å | |
| C04 | C22 | sing | 1.54Å | 1.58Å | |
| C08 | N21 | doub | 1.33Å | 1.34Å | Aromatic |
| C09 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| O24 | H241 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 113.1° | 117.0° |
| O02 | C01 | H011 | 109.5° | 109.4° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C03 | C04 | 120.2° | 120.0° |
| O02 | C03 | O25 | 119.6° | 120.0° |
| C05 | C06 | N07 | 107.8° | 104.6° |
| C06 | C05 | C04 | 106.9° | 105.0° |
| C06 | C05 | H052 | 110.1° | 110.3° |
| C06 | C05 | H051 | 110.1° | 110.4° |
| C05 | C06 | H061 | 109.9° | 110.4° |
| C05 | C06 | H062 | 109.9° | 110.4° |
| C06 | N07 | C08 | 126.9° | 111.0° |
| C06 | N07 | C22 | 107.1° | 104.2° |
| N07 | C06 | H061 | 109.9° | 110.4° |
| N07 | C06 | H062 | 109.9° | 110.5° |
| C08 | C09 | C10 | 137.7° | 134.6° |
| C09 | C08 | N07 | 122.3° | 120.7° |
| C09 | C08 | N21 | 119.3° | 118.5° |
| C08 | C09 | C18 | 117.1° | 118.7° |
| C09 | C10 | C11 | 105.8° | 106.2° |
| C10 | C09 | C18 | 105.2° | 106.6° |
| C09 | C10 | C15 | 136.1° | 133.7° |
| C10 | C11 | C12 | 121.0° | 119.4° |
| C10 | C11 | N17 | 109.3° | 108.3° |
| C11 | C10 | C15 | 118.1° | 120.0° |
| C12 | C13 | C14 | 119.6° | 120.5° |
| C12 | C13 | F16 | 120.3° | 119.8° |
| C13 | C12 | C11 | 120.0° | 120.1° |
| C13 | C12 | H121 | 120.0° | 119.9° |
| C15 | C14 | C13 | 120.1° | 120.2° |
| C14 | C15 | C10 | 121.2° | 119.9° |
| C14 | C15 | H151 | 119.4° | 120.1° |
| C15 | C14 | H141 | 119.9° | 119.9° |
| C14 | C13 | F16 | 120.1° | 119.7° |
| C13 | C14 | H141 | 119.9° | 119.9° |
| C12 | C11 | N17 | 129.7° | 132.3° |
| C11 | C12 | H121 | 120.0° | 120.0° |
| C11 | N17 | C18 | 110.0° | 110.4° |
| C11 | N17 | H171 | 125.0° | 124.8° |
| N17 | C18 | N19 | 130.9° | 133.2° |
| N17 | C18 | C09 | 109.6° | 108.4° |
| C18 | N17 | H171 | 125.0° | 124.8° |
| C18 | N19 | C20 | 121.8° | 120.8° |
| N19 | C18 | C09 | 119.4° | 118.4° |
| N19 | C20 | N21 | 121.1° | 122.7° |
| N19 | C20 | H201 | 119.4° | 118.6° |
| C20 | N21 | C08 | 121.4° | 120.9° |
| N21 | C20 | H201 | 119.5° | 118.7° |
| C08 | N07 | C22 | 124.3° | 111.0° |
| N07 | C08 | N21 | 118.4° | 120.8° |
| N07 | C22 | C04 | 108.2° | 104.6° |
| N07 | C22 | H222 | 109.8° | 110.4° |
| N07 | C22 | H221 | 109.8° | 110.4° |
| C05 | C04 | C23 | 113.3° | 110.4° |
| C05 | C04 | C03 | 113.7° | 110.3° |
| C05 | C04 | C22 | 102.3° | 105.1° |
| C04 | C05 | H052 | 110.1° | 110.3° |
| C04 | C05 | H051 | 110.1° | 110.3° |
| C04 | C23 | O24 | 111.6° | 109.5° |
| C23 | C04 | C03 | 107.9° | 110.3° |
| C23 | C04 | C22 | 110.2° | 110.3° |
| C04 | C23 | H232 | 108.9° | 109.5° |
| C04 | C23 | H231 | 108.9° | 109.4° |
| O24 | C23 | H232 | 108.9° | 109.5° |
| O24 | C23 | H231 | 108.9° | 109.5° |
| C23 | O24 | H241 | 109.5° | 114.0° |
| C04 | C03 | O25 | 120.1° | 120.0° |
| C03 | C04 | C22 | 109.2° | 110.3° |
| C04 | C22 | H222 | 109.8° | 110.4° |
| C04 | C22 | H221 | 109.8° | 110.4° |
| C10 | C15 | H151 | 119.4° | 120.1° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H052 | C05 | H051 | 109.5° | 110.3° |
| H061 | C06 | H062 | 109.5° | 110.4° |
| H222 | C22 | H221 | 109.5° | 110.5° |
| H232 | C23 | H231 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 139.0° | 180.0° |
| C01 | O02 | C03 | O25 | 39.2° | 0.0° |
| O02 | C01 | H011 | H013 | 120.0° | 120.0° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| O02 | C01 | H013 | H012 | 120.0° | 120.0° |
| O02 | C03 | C04 | C05 | 57.9° | 64.4° |
| O02 | C03 | C04 | C23 | 68.7° | 57.9° |
| O02 | C03 | C04 | O25 | 178.3° | 180.0° |
| O02 | C03 | C04 | C22 | 171.5° | 180.0° |
| C03 | O02 | C01 | H011 | 180.0° | 180.0° |
| C03 | O02 | C01 | H013 | 60.0° | 60.0° |
| C03 | O02 | C01 | H012 | 60.0° | 60.0° |
| C05 | C06 | N07 | H061 | 119.7° | 118.8° |
| C05 | C06 | N07 | H062 | 119.8° | 118.8° |
| C05 | C06 | N07 | C08 | 164.9° | 159.0° |
| C05 | C06 | N07 | C22 | 0.5° | 39.5° |
| C06 | C05 | C04 | H052 | 119.6° | 118.9° |
| C06 | C05 | C04 | H051 | 119.6° | 119.0° |
| C06 | C05 | C04 | C23 | 144.9° | 119.0° |
| C06 | C05 | C04 | C03 | 91.4° | 118.9° |
| C06 | C05 | C04 | C22 | 26.2° | 0.0° |
| C06 | C05 | H052 | H051 | 121.2° | 122.2° |
| C05 | C06 | H061 | H062 | 120.8° | 122.4° |
| C06 | N07 | C08 | C09 | 159.6° | 121.8° |
| C06 | N07 | C08 | C22 | 163.0° | 115.4° |
| N07 | C06 | C05 | C04 | 17.0° | 23.8° |
| C06 | N07 | C22 | C04 | 17.4° | 39.5° |
| C06 | N07 | C08 | N21 | 20.3° | 57.6° |
| N07 | C06 | C05 | H052 | 102.6° | 142.7° |
| N07 | C06 | C05 | H051 | 136.6° | 95.1° |
| N07 | C06 | H061 | H062 | 120.8° | 122.5° |
| C06 | N07 | C22 | H222 | 137.2° | 158.2° |
| C06 | N07 | C22 | H221 | 102.4° | 79.3° |
| C08 | C09 | C10 | C18 | 179.9° | 180.0° |
| C08 | C09 | C10 | C11 | 179.8° | 180.0° |
| C08 | C09 | C18 | N17 | 179.8° | 180.0° |
| C08 | C09 | C18 | N19 | 0.1° | 0.2° |
| C09 | C08 | N21 | C20 | 0.3° | 0.6° |
| C09 | C08 | N07 | N21 | 179.9° | 179.4° |
| C09 | C08 | N07 | C22 | 37.4° | 122.8° |
| C08 | C09 | C10 | C15 | 0.1° | 0.0° |
| C09 | C10 | C11 | C15 | 179.9° | 180.0° |
| C09 | C10 | C15 | C14 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 179.8° | 180.0° |
| C09 | C10 | C11 | N17 | 0.1° | 0.0° |
| C10 | C09 | C18 | N17 | 0.2° | 0.0° |
| C10 | C09 | C18 | N19 | 179.9° | 179.8° |
| C10 | C09 | C08 | N07 | 0.0° | 0.4° |
| C10 | C09 | C08 | N21 | 179.9° | 179.8° |
| C09 | C10 | C15 | H151 | 0.0° | 0.1° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C10 | C15 | C14 | 0.1° | 0.0° |
| C10 | C11 | C12 | N17 | 179.6° | 180.0° |
| C10 | C11 | N17 | C18 | 0.2° | 0.0° |
| C11 | C10 | C09 | C18 | 0.1° | 0.0° |
| C11 | C10 | C15 | H151 | 180.0° | 180.0° |
| C10 | C11 | C12 | H121 | 179.9° | 180.0° |
| C10 | C11 | N17 | H171 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.1° |
| C12 | C13 | C14 | F16 | 179.7° | 179.9° |
| C13 | C12 | C11 | H121 | 180.0° | 179.9° |
| C13 | C12 | C11 | N17 | 179.8° | 180.0° |
| C12 | C13 | C14 | H141 | 179.6° | 179.9° |
| C15 | C14 | C13 | H141 | 180.0° | 180.0° |
| C15 | C14 | C13 | F16 | 179.9° | 180.0° |
| C14 | C15 | C10 | H151 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.2° | 0.1° |
| C13 | C14 | C15 | C10 | 0.3° | 0.0° |
| C13 | C14 | C15 | H151 | 179.7° | 179.9° |
| C14 | C13 | C12 | H121 | 179.8° | 180.0° |
| F16 | C13 | C12 | C11 | 179.9° | 180.0° |
| F16 | C13 | C14 | H141 | 0.1° | 0.0° |
| F16 | C13 | C12 | H121 | 0.1° | 0.1° |
| C12 | C11 | N17 | C18 | 179.9° | 179.9° |
| C12 | C11 | C10 | C15 | 0.2° | 0.0° |
| C12 | C11 | N17 | H171 | 0.2° | 0.0° |
| C11 | N17 | C18 | H171 | 180.0° | 179.9° |
| C11 | N17 | C18 | N19 | 179.9° | 179.8° |
| C11 | N17 | C18 | C09 | 0.2° | 0.0° |
| N17 | C11 | C10 | C15 | 179.9° | 179.9° |
| N17 | C11 | C12 | H121 | 0.2° | 0.1° |
| N17 | C18 | N19 | C09 | 179.6° | 179.8° |
| N17 | C18 | N19 | C20 | 179.9° | 180.0° |
| C18 | N19 | C20 | N21 | 0.2° | 0.1° |
| C18 | N19 | C20 | H201 | 179.8° | 180.0° |
| N19 | C18 | N17 | H171 | 0.2° | 0.2° |
| N19 | C20 | N21 | H201 | 180.0° | 179.9° |
| N19 | C20 | N21 | C08 | 0.1° | 0.5° |
| C20 | N19 | C18 | C09 | 0.3° | 0.2° |
| C20 | N21 | C08 | N07 | 179.8° | 180.0° |
| C08 | N07 | C22 | C04 | 148.5° | 159.0° |
| N07 | C08 | C09 | C18 | 179.9° | 179.7° |
| C08 | N07 | C06 | H061 | 45.2° | 40.3° |
| C08 | N07 | C06 | H062 | 75.3° | 82.1° |
| C08 | N07 | C22 | H222 | 28.7° | 82.2° |
| C08 | N07 | C22 | H221 | 91.7° | 40.3° |
| N07 | C22 | C04 | C05 | 27.2° | 23.9° |
| N07 | C22 | C04 | C23 | 147.9° | 95.2° |
| N07 | C22 | C04 | C03 | 93.6° | 142.8° |
| N07 | C22 | C04 | H222 | 119.8° | 118.7° |
| N07 | C22 | C04 | H221 | 119.8° | 118.8° |
| C22 | N07 | C08 | N21 | 142.7° | 57.8° |
| C22 | N07 | C06 | H061 | 120.2° | 79.3° |
| C22 | N07 | C06 | H062 | 119.3° | 158.3° |
| N07 | C22 | H222 | H221 | 120.6° | 122.4° |
| C05 | C04 | C23 | C03 | 126.8° | 122.2° |
| C05 | C04 | C23 | C22 | 114.0° | 115.8° |
| C05 | C04 | C23 | O24 | 24.6° | 62.8° |
| C05 | C04 | C03 | C22 | 113.6° | 115.6° |
| C05 | C04 | C03 | O25 | 123.9° | 115.6° |
| C04 | C05 | H052 | H051 | 121.2° | 122.1° |
| C04 | C05 | C06 | H061 | 102.8° | 94.9° |
| C04 | C05 | C06 | H062 | 136.7° | 142.7° |
| C05 | C04 | C22 | H222 | 147.0° | 142.6° |
| C05 | C04 | C22 | H221 | 92.6° | 94.9° |
| C05 | C04 | C23 | H232 | 95.7° | 177.1° |
| C05 | C04 | C23 | H231 | 145.0° | 57.2° |
| C04 | C23 | O24 | H232 | 120.3° | 120.0° |
| C04 | C23 | O24 | H231 | 120.3° | 120.0° |
| C23 | C04 | C03 | C22 | 119.9° | 122.1° |
| C23 | C04 | C03 | O25 | 109.6° | 122.1° |
| C23 | C04 | C05 | H052 | 25.3° | 122.1° |
| C23 | C04 | C05 | H051 | 95.5° | 0.0° |
| C23 | C04 | C22 | H222 | 92.3° | 23.6° |
| C23 | C04 | C22 | H221 | 28.1° | 146.1° |
| C04 | C23 | H232 | H231 | 119.0° | 119.9° |
| C04 | C23 | O24 | H241 | 180.0° | 180.0° |
| O24 | C23 | C04 | C03 | 151.4° | 59.4° |
| O24 | C23 | C04 | C22 | 89.4° | 178.6° |
| O24 | C23 | H232 | H231 | 119.1° | 120.1° |
| C03 | C04 | C05 | H052 | 149.0° | 0.0° |
| C03 | C04 | C05 | H051 | 28.2° | 122.1° |
| C03 | C04 | C22 | H222 | 26.2° | 98.5° |
| C03 | C04 | C22 | H221 | 146.6° | 24.0° |
| C03 | C04 | C23 | H232 | 31.1° | 60.7° |
| C03 | C04 | C23 | H231 | 88.2° | 179.3° |
| O25 | C03 | C04 | C22 | 10.3° | 0.0° |
| C22 | C04 | C05 | H052 | 93.4° | 118.9° |
| C22 | C04 | C05 | H051 | 145.9° | 119.0° |
| C04 | C22 | H222 | H221 | 120.6° | 122.5° |
| C22 | C04 | C23 | H232 | 150.3° | 61.3° |
| C22 | C04 | C23 | H231 | 31.0° | 58.6° |
| N21 | C08 | C09 | C18 | 0.2° | 0.2° |
| C08 | N21 | C20 | H201 | 179.9° | 179.5° |
| C18 | C09 | C10 | C15 | 180.0° | 179.9° |
| C09 | C18 | N17 | H171 | 179.8° | 180.0° |
| C10 | C15 | C14 | H141 | 179.7° | 180.0° |
| H151 | C15 | C14 | H141 | 0.3° | 0.0° |
| H011 | C01 | H013 | H012 | 119.9° | 120.0° |
| H052 | C05 | C06 | H061 | 137.7° | 24.0° |
| H052 | C05 | C06 | H062 | 17.1° | 98.4° |
| H051 | C05 | C06 | H061 | 16.9° | 146.1° |
| H051 | C05 | C06 | H062 | 103.7° | 23.8° |
| H232 | C23 | O24 | H241 | 59.7° | 60.0° |
| H231 | C23 | O24 | H241 | 59.7° | 60.0° |
