RJ9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.51Å | 1.54Å | |
| C03 | C08 | sing | 1.53Å | 1.54Å | |
| O01 | C02 | doub | 1.21Å | 1.26Å | |
| C02 | O24 | sing | 1.34Å | 1.26Å | |
| C06 | C07 | sing | 1.53Å | 1.52Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C08 | N09 | sing | 1.47Å | 1.46Å | |
| N09 | C10 | sing | 1.38Å | 1.45Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N23 | doub | 1.33Å | 1.33Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.47Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.37Å | Aromatic |
| C15 | F18 | sing | 1.35Å | 1.36Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| N23 | C22 | sing | 1.32Å | 1.33Å | Aromatic |
| C11 | C20 | doub | 1.40Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | N19 | sing | 1.39Å | 1.35Å | Aromatic |
| C22 | N21 | doub | 1.32Å | 1.32Å | Aromatic |
| C20 | N21 | sing | 1.33Å | 1.34Å | Aromatic |
| C20 | N19 | sing | 1.37Å | 1.34Å | Aromatic |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| O24 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C05 | C06 | 111.4° | 109.4° |
| C05 | C04 | C03 | 112.3° | 109.5° |
| C05 | C04 | H041 | 108.8° | 109.5° |
| C05 | C04 | H042 | 108.8° | 109.5° |
| C04 | C05 | H051 | 109.0° | 109.4° |
| C04 | C05 | H052 | 109.0° | 109.5° |
| C05 | C06 | C07 | 111.1° | 109.5° |
| C06 | C05 | H051 | 109.0° | 109.5° |
| C06 | C05 | H052 | 109.0° | 109.5° |
| C05 | C06 | H061 | 109.1° | 109.4° |
| C05 | C06 | H062 | 109.1° | 109.4° |
| C04 | C03 | C02 | 108.8° | 109.5° |
| C04 | C03 | C08 | 111.9° | 109.4° |
| C04 | C03 | H031 | 108.4° | 109.5° |
| C03 | C04 | H041 | 108.8° | 109.5° |
| C03 | C04 | H042 | 108.8° | 109.5° |
| C02 | C03 | C08 | 111.1° | 109.5° |
| C03 | C02 | O01 | 120.2° | 120.0° |
| C03 | C02 | O24 | 120.4° | 120.0° |
| C02 | C03 | H031 | 108.2° | 109.5° |
| C03 | C08 | C07 | 111.7° | 109.5° |
| C03 | C08 | N09 | 109.8° | 109.5° |
| C08 | C03 | H031 | 108.2° | 109.4° |
| C03 | C08 | H081 | 107.6° | 109.5° |
| O01 | C02 | O24 | 119.4° | 120.0° |
| C02 | O24 | H1 | 109.5° | 117.0° |
| C06 | C07 | C08 | 109.3° | 109.5° |
| C07 | C06 | H061 | 109.0° | 109.5° |
| C07 | C06 | H062 | 109.1° | 109.5° |
| C06 | C07 | H072 | 109.5° | 109.5° |
| C06 | C07 | H071 | 109.5° | 109.5° |
| C07 | C08 | N09 | 111.3° | 109.5° |
| C08 | C07 | H072 | 109.5° | 109.4° |
| C08 | C07 | H071 | 109.5° | 109.5° |
| C07 | C08 | H081 | 107.8° | 109.5° |
| C08 | N09 | C10 | 127.0° | 120.0° |
| N09 | C08 | H081 | 108.6° | 109.4° |
| C08 | N09 | H091 | 104.9° | 120.0° |
| N09 | C10 | N23 | 127.0° | 120.8° |
| N09 | C10 | C11 | 113.4° | 120.8° |
| C10 | N09 | H091 | 104.9° | 120.0° |
| C16 | C17 | C12 | 119.5° | 119.8° |
| C17 | C16 | C15 | 119.7° | 120.2° |
| C17 | C16 | H161 | 120.2° | 119.9° |
| C16 | C17 | H171 | 120.2° | 120.1° |
| C17 | C12 | C11 | 134.1° | 133.7° |
| C17 | C12 | C13 | 121.2° | 120.0° |
| C12 | C17 | H171 | 120.2° | 120.1° |
| C16 | C15 | F18 | 119.9° | 119.8° |
| C16 | C15 | C14 | 120.4° | 120.5° |
| C15 | C16 | H161 | 120.1° | 119.9° |
| N23 | C10 | C11 | 119.6° | 118.5° |
| C10 | N23 | C22 | 120.3° | 120.9° |
| C10 | C11 | C12 | 132.5° | 134.6° |
| C10 | C11 | C20 | 119.0° | 118.8° |
| C11 | C12 | C13 | 104.7° | 106.3° |
| C12 | C11 | C20 | 108.5° | 106.6° |
| C12 | C13 | C14 | 119.1° | 119.3° |
| C12 | C13 | N19 | 109.3° | 108.3° |
| F18 | C15 | C14 | 119.7° | 119.7° |
| C15 | C14 | C13 | 120.2° | 120.1° |
| C15 | C14 | H141 | 119.9° | 120.0° |
| N23 | C22 | N21 | 121.5° | 122.6° |
| N23 | C22 | H221 | 119.3° | 118.7° |
| C11 | C20 | N21 | 118.8° | 118.4° |
| C11 | C20 | N19 | 107.3° | 108.4° |
| C14 | C13 | N19 | 131.6° | 132.4° |
| C13 | C14 | H141 | 119.9° | 119.9° |
| C13 | N19 | C20 | 110.2° | 110.4° |
| C13 | N19 | H191 | 124.9° | 124.8° |
| C22 | N21 | C20 | 120.9° | 120.8° |
| N21 | C22 | H221 | 119.2° | 118.7° |
| N21 | C20 | N19 | 133.9° | 133.2° |
| C20 | N19 | H191 | 124.9° | 124.8° |
| H041 | C04 | H042 | 109.5° | 109.4° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C05 | C06 | H051 | 120.3° | 119.9° |
| C04 | C05 | C06 | H052 | 120.3° | 120.0° |
| C05 | C04 | C03 | H041 | 120.4° | 120.0° |
| C05 | C04 | C03 | H042 | 120.4° | 120.0° |
| C05 | C04 | C03 | C02 | 177.6° | 180.0° |
| C05 | C04 | C03 | C08 | 59.2° | 60.0° |
| C04 | C05 | C06 | C07 | 24.1° | 60.0° |
| C05 | C04 | C03 | H031 | 60.1° | 60.0° |
| C05 | C04 | H041 | H042 | 118.7° | 120.0° |
| C04 | C05 | H051 | H052 | 119.1° | 120.0° |
| C04 | C05 | C06 | H061 | 96.2° | 180.0° |
| C04 | C05 | C06 | H062 | 144.3° | 60.0° |
| C06 | C05 | C04 | C03 | 36.9° | 60.0° |
| C05 | C06 | C07 | H061 | 120.2° | 120.0° |
| C05 | C06 | C07 | H062 | 120.3° | 120.0° |
| C05 | C06 | C07 | C08 | 67.1° | 60.0° |
| C06 | C05 | C04 | H041 | 83.5° | 180.0° |
| C06 | C05 | C04 | H042 | 157.4° | 60.0° |
| C06 | C05 | H051 | H052 | 119.1° | 120.1° |
| C05 | C06 | H061 | H062 | 119.3° | 120.0° |
| C05 | C06 | C07 | H072 | 172.9° | 60.0° |
| C05 | C06 | C07 | H071 | 52.9° | 180.0° |
| C04 | C03 | C02 | C08 | 123.7° | 120.0° |
| C04 | C03 | C02 | H031 | 117.6° | 120.0° |
| C04 | C03 | C08 | H031 | 119.4° | 120.0° |
| C04 | C03 | C02 | O01 | 170.7° | 119.7° |
| C04 | C03 | C02 | O24 | 9.2° | 60.0° |
| C04 | C03 | C08 | C07 | 16.1° | 59.9° |
| C04 | C03 | C08 | N09 | 107.9° | 60.1° |
| C03 | C04 | H041 | H042 | 118.8° | 120.0° |
| C03 | C04 | C05 | H051 | 83.3° | 60.0° |
| C03 | C04 | C05 | H052 | 157.3° | 180.0° |
| C04 | C03 | C08 | H081 | 134.2° | 180.0° |
| C02 | C03 | C08 | H031 | 118.7° | 120.0° |
| C03 | C02 | O01 | O24 | 179.9° | 179.7° |
| C02 | C03 | C08 | C07 | 138.0° | 180.0° |
| C02 | C03 | C08 | N09 | 14.0° | 60.0° |
| C02 | C03 | C04 | H041 | 61.9° | 60.0° |
| C02 | C03 | C04 | H042 | 57.2° | 60.0° |
| C02 | C03 | C08 | H081 | 104.0° | 60.0° |
| C03 | C02 | O24 | H1 | 179.9° | 180.0° |
| C08 | C03 | C02 | O01 | 65.6° | 0.3° |
| C08 | C03 | C02 | O24 | 114.5° | 180.0° |
| C03 | C08 | C07 | C06 | 44.2° | 60.0° |
| C03 | C08 | C07 | N09 | 123.1° | 120.0° |
| C03 | C08 | C07 | H081 | 118.0° | 120.0° |
| C03 | C08 | N09 | H081 | 117.4° | 119.9° |
| C03 | C08 | N09 | C10 | 128.2° | 155.0° |
| C08 | C03 | C04 | H041 | 61.2° | 180.0° |
| C08 | C03 | C04 | H042 | 179.6° | 60.1° |
| C03 | C08 | C07 | H072 | 164.2° | 60.0° |
| C03 | C08 | C07 | H071 | 75.8° | 180.0° |
| C03 | C08 | N09 | H091 | 5.9° | 25.1° |
| O01 | C02 | C03 | H031 | 53.1° | 120.3° |
| O01 | C02 | O24 | H1 | 0.0° | 0.2° |
| O24 | C02 | C03 | H031 | 126.8° | 60.0° |
| C06 | C07 | C08 | H072 | 120.0° | 120.0° |
| C06 | C07 | C08 | H071 | 120.0° | 120.0° |
| C06 | C07 | C08 | N09 | 167.3° | 60.0° |
| C07 | C06 | C05 | H051 | 144.4° | 60.0° |
| C07 | C06 | C05 | H052 | 96.2° | 180.0° |
| C07 | C06 | H061 | H062 | 119.2° | 120.0° |
| C06 | C07 | H072 | H071 | 120.1° | 120.0° |
| C06 | C07 | C08 | H081 | 73.8° | 180.0° |
| C07 | C08 | N09 | H081 | 118.4° | 120.1° |
| C07 | C08 | N09 | C10 | 4.0° | 85.0° |
| C07 | C08 | C03 | H031 | 103.3° | 60.0° |
| C08 | C07 | C06 | H061 | 53.2° | 180.0° |
| C08 | C07 | C06 | H062 | 172.7° | 60.0° |
| C08 | C07 | H072 | H071 | 120.1° | 120.0° |
| C07 | C08 | N09 | H091 | 118.3° | 94.9° |
| C08 | N09 | C10 | H091 | 122.3° | 179.9° |
| C08 | N09 | C10 | N23 | 48.1° | 0.0° |
| C08 | N09 | C10 | C11 | 134.8° | 179.7° |
| N09 | C08 | C03 | H031 | 132.7° | 180.0° |
| N09 | C08 | C07 | H072 | 72.7° | 180.0° |
| N09 | C08 | C07 | H071 | 47.3° | 60.0° |
| N09 | C10 | N23 | C11 | 177.0° | 179.7° |
| N09 | C10 | C11 | C12 | 1.9° | 0.3° |
| N09 | C10 | N23 | C22 | 178.6° | 179.8° |
| N09 | C10 | C11 | C20 | 178.8° | 179.8° |
| C10 | N09 | C08 | H081 | 114.4° | 35.1° |
| C16 | C17 | C12 | H171 | 180.0° | 179.9° |
| C17 | C16 | C15 | H161 | 180.0° | 180.0° |
| C16 | C17 | C12 | C11 | 179.9° | 180.0° |
| C16 | C17 | C12 | C13 | 0.0° | 0.0° |
| C17 | C16 | C15 | F18 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C12 | C17 | C16 | C15 | 0.2° | 0.1° |
| C17 | C12 | C11 | C10 | 0.5° | 0.1° |
| C17 | C12 | C11 | C13 | 179.9° | 180.0° |
| C17 | C12 | C11 | C20 | 179.9° | 180.0° |
| C17 | C12 | C13 | C14 | 0.1° | 0.0° |
| C17 | C12 | C13 | N19 | 180.0° | 180.0° |
| C12 | C17 | C16 | H161 | 179.8° | 180.0° |
| C16 | C15 | F18 | C14 | 179.8° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C16 | C15 | C14 | H141 | 179.9° | 180.0° |
| C15 | C16 | C17 | H171 | 179.8° | 180.0° |
| N23 | C10 | C11 | C12 | 179.3° | 180.0° |
| N23 | C10 | C11 | C20 | 1.4° | 0.0° |
| C10 | N23 | C22 | N21 | 1.0° | 0.0° |
| C10 | N23 | C22 | H221 | 179.0° | 180.0° |
| N23 | C10 | N09 | H091 | 74.2° | 179.9° |
| C10 | C11 | C12 | C20 | 179.4° | 179.9° |
| C10 | C11 | C12 | C13 | 179.4° | 179.9° |
| C11 | C10 | N23 | C22 | 1.6° | 0.1° |
| C10 | C11 | C20 | N21 | 0.6° | 0.0° |
| C10 | C11 | C20 | N19 | 179.5° | 180.0° |
| C11 | C10 | N09 | H091 | 102.9° | 0.2° |
| C11 | C12 | C13 | C14 | 179.8° | 180.0° |
| C11 | C12 | C13 | N19 | 0.0° | 0.0° |
| C12 | C11 | C20 | N21 | 179.9° | 180.0° |
| C12 | C11 | C20 | N19 | 0.0° | 0.0° |
| C11 | C12 | C17 | H171 | 0.1° | 0.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C12 | C11 | C20 | 0.0° | 0.0° |
| C12 | C13 | C14 | N19 | 179.8° | 179.9° |
| C12 | C13 | N19 | C20 | 0.1° | 0.0° |
| C12 | C13 | C14 | H141 | 179.9° | 180.0° |
| C13 | C12 | C17 | H171 | 180.0° | 180.0° |
| C12 | C13 | N19 | H191 | 179.9° | 180.0° |
| F18 | C15 | C14 | C13 | 179.9° | 179.9° |
| F18 | C15 | C14 | H141 | 0.1° | 0.0° |
| F18 | C15 | C16 | H161 | 0.0° | 0.0° |
| C15 | C14 | C13 | H141 | 180.0° | 180.0° |
| C15 | C14 | C13 | N19 | 179.9° | 180.0° |
| C14 | C15 | C16 | H161 | 179.8° | 180.0° |
| N23 | C22 | N21 | H221 | 180.0° | 180.0° |
| N23 | C22 | N21 | C20 | 0.2° | 0.0° |
| C11 | C20 | N19 | C13 | 0.1° | 0.0° |
| C11 | C20 | N21 | C22 | 0.0° | 0.0° |
| C11 | C20 | N21 | N19 | 179.9° | 180.0° |
| C11 | C20 | N19 | H191 | 179.9° | 180.0° |
| C14 | C13 | N19 | C20 | 179.8° | 180.0° |
| C14 | C13 | N19 | H191 | 0.2° | 0.1° |
| C13 | N19 | C20 | N21 | 179.9° | 179.9° |
| C13 | N19 | C20 | H191 | 180.0° | 180.0° |
| N19 | C13 | C14 | H141 | 0.1° | 0.1° |
| C22 | N21 | C20 | N19 | 179.9° | 180.0° |
| C20 | N21 | C22 | H221 | 179.8° | 180.0° |
| N21 | C20 | N19 | H191 | 0.0° | 0.0° |
| H031 | C03 | C04 | H041 | 179.4° | 60.1° |
| H031 | C03 | C04 | H042 | 60.3° | 180.0° |
| H031 | C03 | C08 | H081 | 14.8° | 60.1° |
| H041 | C04 | C05 | H051 | 156.2° | 60.1° |
| H041 | C04 | C05 | H052 | 36.9° | 59.9° |
| H042 | C04 | C05 | H051 | 37.1° | 180.0° |
| H042 | C04 | C05 | H052 | 82.3° | 60.0° |
| H051 | C05 | C06 | H061 | 24.1° | 60.1° |
| H051 | C05 | C06 | H062 | 95.4° | 179.9° |
| H052 | C05 | C06 | H061 | 143.5° | 60.0° |
| H052 | C05 | C06 | H062 | 24.0° | 60.0° |
| H061 | C06 | C07 | H072 | 66.8° | 60.0° |
| H061 | C06 | C07 | H071 | 173.1° | 60.0° |
| H062 | C06 | C07 | H072 | 52.7° | 180.0° |
| H062 | C06 | C07 | H071 | 67.4° | 60.0° |
| H072 | C07 | C08 | H081 | 46.2° | 60.0° |
| H071 | C07 | C08 | H081 | 166.3° | 60.0° |
| H081 | C08 | N09 | H091 | 123.3° | 145.0° |
| H161 | C16 | C17 | H171 | 0.2° | 0.0° |
