RDU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.43Å | 1.37Å | |
| C02 | C03 | sing | 1.53Å | 1.56Å | |
| O22 | C03 | sing | 1.43Å | 1.36Å | |
| O22 | C21 | sing | 1.43Å | 1.36Å | |
| C03 | C04 | sing | 1.53Å | 1.60Å | |
| C25 | C21 | sing | 1.53Å | 1.57Å | |
| C25 | C24 | sing | 1.54Å | 1.54Å | |
| C21 | C23 | sing | 1.53Å | 1.58Å | |
| C21 | C20 | sing | 1.53Å | 1.55Å | |
| C24 | C23 | sing | 1.54Å | 1.51Å | |
| C04 | N05 | sing | 1.47Å | 1.49Å | |
| C20 | N05 | sing | 1.47Å | 1.50Å | |
| N05 | C06 | sing | 1.38Å | 1.48Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C08 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | C07 | doub | 1.40Å | 1.48Å | Aromatic |
| C06 | N19 | sing | 1.33Å | 1.36Å | Aromatic |
| C08 | C07 | sing | 1.47Å | 1.51Å | Aromatic |
| C08 | C09 | doub | 1.40Å | 1.44Å | Aromatic |
| C07 | C16 | sing | 1.40Å | 1.44Å | Aromatic |
| N19 | C18 | doub | 1.32Å | 1.36Å | Aromatic |
| C11 | F14 | sing | 1.35Å | 1.35Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C09 | N15 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | N17 | sing | 1.32Å | 1.33Å | Aromatic |
| C16 | N15 | sing | 1.37Å | 1.39Å | Aromatic |
| C16 | N17 | doub | 1.33Å | 1.36Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 109.8° | 109.5° |
| O01 | C02 | H022 | 109.4° | 109.5° |
| O01 | C02 | H021 | 109.4° | 109.5° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C02 | C03 | O22 | 103.3° | 109.5° |
| C02 | C03 | C04 | 109.5° | 109.5° |
| C03 | C02 | H022 | 109.4° | 109.4° |
| C03 | C02 | H021 | 109.4° | 109.5° |
| C02 | C03 | H031 | 108.9° | 109.5° |
| C03 | O22 | C21 | 120.3° | 113.4° |
| O22 | C03 | C04 | 114.6° | 109.3° |
| O22 | C03 | H031 | 111.8° | 109.5° |
| O22 | C21 | C25 | 113.1° | 113.5° |
| O22 | C21 | C23 | 107.2° | 113.6° |
| O22 | C21 | C20 | 111.7° | 112.8° |
| C03 | C04 | N05 | 117.4° | 109.6° |
| C04 | C03 | H031 | 108.5° | 109.5° |
| C03 | C04 | H042 | 107.4° | 109.5° |
| C03 | C04 | H041 | 107.5° | 109.4° |
| C21 | C25 | C24 | 91.4° | 86.9° |
| C25 | C21 | C23 | 86.0° | 87.5° |
| C25 | C21 | C20 | 122.7° | 113.5° |
| C21 | C25 | H251 | 113.8° | 113.6° |
| C21 | C25 | H252 | 113.8° | 113.6° |
| C25 | C24 | C23 | 89.5° | 87.2° |
| C25 | C24 | H241 | 114.2° | 113.6° |
| C25 | C24 | H242 | 114.2° | 113.6° |
| C24 | C25 | H251 | 113.8° | 113.6° |
| C24 | C25 | H252 | 113.8° | 113.6° |
| C23 | C21 | C20 | 112.6° | 113.5° |
| C21 | C23 | C24 | 92.4° | 86.9° |
| C21 | C23 | H231 | 113.6° | 113.6° |
| C21 | C23 | H232 | 113.6° | 113.6° |
| C21 | C20 | N05 | 115.0° | 109.0° |
| C21 | C20 | H201 | 108.1° | 109.6° |
| C21 | C20 | H202 | 108.1° | 109.6° |
| C24 | C23 | H231 | 113.5° | 113.6° |
| C24 | C23 | H232 | 113.5° | 113.7° |
| C23 | C24 | H241 | 114.2° | 113.6° |
| C23 | C24 | H242 | 114.2° | 113.6° |
| C04 | N05 | C20 | 112.0° | 110.7° |
| C04 | N05 | C06 | 120.7° | 111.0° |
| N05 | C04 | H042 | 107.5° | 109.5° |
| N05 | C04 | H041 | 107.4° | 109.5° |
| C20 | N05 | C06 | 116.6° | 111.0° |
| N05 | C20 | H201 | 108.1° | 109.5° |
| N05 | C20 | H202 | 108.1° | 109.6° |
| N05 | C06 | C07 | 124.7° | 120.8° |
| N05 | C06 | N19 | 116.5° | 120.7° |
| C12 | C13 | C08 | 124.0° | 119.9° |
| C13 | C12 | C11 | 118.2° | 120.2° |
| C12 | C13 | H131 | 118.0° | 120.0° |
| C13 | C12 | H121 | 120.9° | 119.9° |
| C13 | C08 | C07 | 138.7° | 133.7° |
| C13 | C08 | C09 | 113.9° | 120.1° |
| C08 | C13 | H131 | 118.0° | 120.1° |
| C12 | C11 | F14 | 117.8° | 119.7° |
| C12 | C11 | C10 | 122.9° | 120.5° |
| C11 | C12 | H121 | 120.9° | 119.9° |
| C07 | C06 | N19 | 118.8° | 118.5° |
| C06 | C07 | C08 | 142.1° | 134.6° |
| C06 | C07 | C16 | 113.6° | 118.8° |
| C06 | N19 | C18 | 119.9° | 120.9° |
| C07 | C08 | C09 | 107.4° | 106.2° |
| C08 | C07 | C16 | 104.3° | 106.6° |
| C08 | C09 | C10 | 123.6° | 119.3° |
| C08 | C09 | N15 | 107.8° | 108.3° |
| C07 | C16 | N15 | 110.4° | 108.4° |
| C07 | C16 | N17 | 126.2° | 118.4° |
| N19 | C18 | N17 | 127.1° | 122.6° |
| N19 | C18 | H181 | 116.4° | 118.7° |
| F14 | C11 | C10 | 119.3° | 119.8° |
| C11 | C10 | C09 | 117.2° | 120.1° |
| C11 | C10 | H101 | 121.4° | 120.0° |
| C10 | C09 | N15 | 128.5° | 132.3° |
| C09 | C10 | H101 | 121.4° | 119.9° |
| C09 | N15 | C16 | 110.1° | 110.4° |
| C09 | N15 | H151 | 124.9° | 124.8° |
| C18 | N17 | C16 | 114.3° | 120.8° |
| N17 | C18 | H181 | 116.5° | 118.7° |
| N15 | C16 | N17 | 123.4° | 133.1° |
| C16 | N15 | H151 | 125.0° | 124.8° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.4° |
| H231 | C23 | H232 | 109.5° | 113.0° |
| H241 | C24 | H242 | 109.4° | 112.9° |
| H251 | C25 | H252 | 109.5° | 113.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H022 | 120.0° | 120.0° |
| O01 | C02 | C03 | H021 | 120.1° | 120.0° |
| O01 | C02 | C03 | O22 | 160.2° | 65.2° |
| O01 | C02 | C03 | C04 | 77.2° | 175.0° |
| O01 | C02 | H022 | H021 | 119.9° | 120.0° |
| O01 | C02 | C03 | H031 | 41.2° | 54.9° |
| C02 | C03 | O22 | C04 | 119.1° | 120.0° |
| C02 | C03 | O22 | H031 | 116.9° | 120.1° |
| C02 | C03 | O22 | C21 | 110.2° | 176.2° |
| C02 | C03 | C04 | H031 | 118.7° | 120.1° |
| C02 | C03 | C04 | N05 | 147.4° | 178.6° |
| C03 | C02 | H022 | H021 | 119.8° | 120.0° |
| C02 | C03 | C04 | H042 | 91.4° | 61.4° |
| C02 | C03 | C04 | H041 | 26.3° | 58.5° |
| C03 | C02 | O01 | H011 | 180.0° | 180.0° |
| O22 | C03 | C04 | H031 | 125.7° | 120.0° |
| C03 | O22 | C21 | C25 | 166.5° | 76.4° |
| C03 | O22 | C21 | C23 | 73.4° | 174.4° |
| C03 | O22 | C21 | C20 | 50.3° | 54.6° |
| O22 | C03 | C04 | N05 | 31.9° | 58.6° |
| O22 | C03 | C02 | H022 | 79.8° | 54.8° |
| O22 | C03 | C02 | H021 | 40.1° | 174.8° |
| O22 | C03 | C04 | H042 | 153.1° | 178.7° |
| O22 | C03 | C04 | H041 | 89.2° | 61.4° |
| C21 | O22 | C03 | C04 | 8.8° | 56.2° |
| O22 | C21 | C25 | C23 | 107.0° | 114.8° |
| O22 | C21 | C25 | C20 | 138.7° | 130.6° |
| O22 | C21 | C25 | C24 | 113.0° | 140.0° |
| O22 | C21 | C23 | C20 | 123.1° | 130.7° |
| O22 | C21 | C23 | C24 | 119.1° | 139.9° |
| O22 | C21 | C20 | N05 | 54.1° | 53.0° |
| O22 | C21 | C20 | H201 | 175.0° | 66.9° |
| O22 | C21 | C20 | H202 | 66.6° | 172.9° |
| C21 | O22 | C03 | H031 | 132.8° | 63.7° |
| O22 | C21 | C23 | H231 | 123.9° | 105.6° |
| O22 | C21 | C23 | H232 | 2.1° | 25.4° |
| O22 | C21 | C25 | H251 | 3.8° | 25.5° |
| O22 | C21 | C25 | H252 | 130.1° | 105.6° |
| C03 | C04 | N05 | H042 | 121.1° | 120.1° |
| C03 | C04 | N05 | H041 | 121.1° | 120.0° |
| C03 | C04 | N05 | C20 | 25.2° | 60.2° |
| C03 | C04 | N05 | C06 | 168.5° | 176.0° |
| C04 | C03 | C02 | H022 | 42.8° | 65.0° |
| C04 | C03 | C02 | H021 | 162.7° | 55.0° |
| C03 | C04 | H042 | H041 | 116.4° | 119.9° |
| C21 | C25 | C24 | H251 | 116.8° | 114.5° |
| C21 | C25 | C24 | H252 | 116.8° | 114.5° |
| C25 | C21 | C23 | C20 | 123.9° | 114.6° |
| C21 | C25 | C24 | C23 | 6.3° | 25.2° |
| C25 | C21 | C20 | N05 | 166.7° | 78.0° |
| C25 | C21 | C20 | H201 | 45.8° | 162.2° |
| C25 | C21 | C20 | H202 | 72.6° | 41.9° |
| C25 | C21 | C23 | H231 | 123.1° | 139.7° |
| C25 | C21 | C23 | H232 | 110.9° | 89.3° |
| C21 | C25 | C24 | H241 | 122.8° | 89.4° |
| C21 | C25 | C24 | H242 | 110.2° | 139.7° |
| C21 | C25 | H251 | H252 | 128.5° | 131.4° |
| C24 | C25 | C21 | C20 | 108.3° | 89.4° |
| C25 | C24 | C23 | H241 | 116.5° | 114.6° |
| C25 | C24 | C23 | H242 | 116.5° | 114.6° |
| C25 | C24 | C23 | H231 | 123.3° | 139.7° |
| C25 | C24 | C23 | H232 | 110.8° | 89.3° |
| C25 | C24 | H241 | H242 | 129.5° | 131.3° |
| C24 | C25 | H251 | H252 | 128.6° | 131.3° |
| C21 | C23 | C24 | H231 | 117.0° | 114.5° |
| C21 | C23 | C24 | H232 | 117.0° | 114.4° |
| C23 | C21 | C20 | N05 | 66.4° | 175.9° |
| C23 | C21 | C20 | H201 | 54.4° | 64.2° |
| C23 | C21 | C20 | H202 | 172.8° | 56.0° |
| C21 | C23 | H231 | H232 | 128.1° | 131.3° |
| C21 | C23 | C24 | H241 | 122.7° | 89.4° |
| C21 | C23 | C24 | H242 | 110.2° | 139.7° |
| C23 | C21 | C25 | H251 | 110.8° | 89.2° |
| C23 | C21 | C25 | H252 | 122.9° | 139.7° |
| C20 | C21 | C23 | C24 | 117.7° | 89.4° |
| C21 | C20 | N05 | C04 | 14.9° | 56.4° |
| C21 | C20 | N05 | H201 | 120.8° | 119.9° |
| C21 | C20 | N05 | H202 | 120.8° | 119.9° |
| C21 | C20 | N05 | C06 | 130.1° | 179.9° |
| C21 | C20 | H201 | H202 | 117.5° | 120.3° |
| C20 | C21 | C23 | H231 | 0.7° | 25.1° |
| C20 | C21 | C23 | H232 | 125.2° | 156.0° |
| C20 | C21 | C25 | H251 | 134.8° | 156.1° |
| C20 | C21 | C25 | H252 | 8.5° | 25.0° |
| C24 | C23 | H231 | H232 | 128.1° | 131.4° |
| C23 | C24 | H241 | H242 | 129.5° | 131.1° |
| C23 | C24 | C25 | H251 | 110.6° | 89.4° |
| C23 | C24 | C25 | H252 | 123.1° | 139.6° |
| C04 | N05 | C20 | C06 | 145.0° | 123.8° |
| C04 | N05 | C06 | C07 | 0.4° | 115.4° |
| C04 | N05 | C06 | N19 | 178.9° | 63.8° |
| C04 | N05 | C20 | H201 | 135.7° | 63.6° |
| C04 | N05 | C20 | H202 | 105.9° | 176.3° |
| N05 | C04 | C03 | H031 | 93.8° | 61.4° |
| N05 | C04 | H042 | H041 | 116.4° | 120.0° |
| C20 | N05 | C06 | C07 | 142.2° | 121.0° |
| C20 | N05 | C06 | N19 | 37.1° | 59.8° |
| N05 | C20 | H201 | H202 | 117.5° | 120.2° |
| C20 | N05 | C04 | H042 | 146.3° | 179.7° |
| C20 | N05 | C04 | H041 | 96.0° | 59.8° |
| N05 | C06 | C07 | N19 | 179.3° | 179.2° |
| N05 | C06 | C07 | C08 | 0.9° | 0.7° |
| N05 | C06 | C07 | C16 | 179.7° | 180.0° |
| N05 | C06 | N19 | C18 | 179.6° | 179.8° |
| C06 | N05 | C20 | H201 | 9.3° | 60.2° |
| C06 | N05 | C20 | H202 | 109.1° | 59.9° |
| C06 | N05 | C04 | H042 | 70.3° | 55.9° |
| C06 | N05 | C04 | H041 | 47.4° | 64.0° |
| C12 | C13 | C08 | H131 | 180.0° | 179.9° |
| C13 | C12 | C11 | H121 | 180.0° | 179.9° |
| C12 | C13 | C08 | C07 | 180.0° | 180.0° |
| C12 | C13 | C08 | C09 | 0.1° | 0.1° |
| C13 | C12 | C11 | F14 | 179.8° | 180.0° |
| C13 | C12 | C11 | C10 | 0.4° | 0.1° |
| C08 | C13 | C12 | C11 | 0.3° | 0.1° |
| C13 | C08 | C07 | C06 | 0.4° | 0.0° |
| C13 | C08 | C07 | C09 | 179.9° | 179.9° |
| C13 | C08 | C07 | C16 | 179.9° | 179.3° |
| C13 | C08 | C09 | C10 | 0.5° | 0.0° |
| C13 | C08 | C09 | N15 | 179.9° | 178.9° |
| C08 | C13 | C12 | H121 | 179.7° | 180.0° |
| C12 | C11 | F14 | C10 | 179.8° | 180.0° |
| C12 | C11 | C10 | C09 | 0.1° | 0.0° |
| C11 | C12 | C13 | H131 | 179.7° | 180.0° |
| C12 | C11 | C10 | H101 | 179.9° | 179.9° |
| C06 | C07 | C08 | C16 | 179.5° | 179.4° |
| C06 | C07 | C08 | C09 | 179.4° | 180.0° |
| C07 | C06 | N19 | C18 | 0.2° | 0.5° |
| C06 | C07 | C16 | N15 | 179.7° | 179.4° |
| C06 | C07 | C16 | N17 | 0.4° | 0.5° |
| N19 | C06 | C07 | C08 | 179.9° | 180.0° |
| N19 | C06 | C07 | C16 | 0.4° | 0.7° |
| C06 | N19 | C18 | N17 | 0.0° | 0.0° |
| C06 | N19 | C18 | H181 | 180.0° | 179.8° |
| C07 | C08 | C09 | C10 | 179.6° | 180.0° |
| C07 | C08 | C09 | N15 | 0.2° | 1.0° |
| C08 | C07 | C16 | N15 | 0.1° | 0.0° |
| C08 | C07 | C16 | N17 | 180.0° | 179.9° |
| C07 | C08 | C13 | H131 | 0.0° | 0.1° |
| C09 | C08 | C07 | C16 | 0.0° | 0.6° |
| C08 | C09 | C10 | C11 | 0.4° | 0.0° |
| C08 | C09 | C10 | N15 | 179.3° | 178.6° |
| C08 | C09 | N15 | C16 | 0.2° | 1.1° |
| C09 | C08 | C13 | H131 | 179.9° | 180.0° |
| C08 | C09 | C10 | H101 | 179.6° | 180.0° |
| C08 | C09 | N15 | H151 | 179.8° | 179.6° |
| C07 | C16 | N15 | C09 | 0.2° | 0.7° |
| C07 | C16 | N17 | C18 | 0.2° | 0.0° |
| C07 | C16 | N15 | N17 | 179.9° | 179.9° |
| C07 | C16 | N15 | H151 | 179.8° | 180.0° |
| N19 | C18 | N17 | H181 | 180.0° | 179.8° |
| N19 | C18 | N17 | C16 | 0.0° | 0.2° |
| F14 | C11 | C10 | C09 | 179.9° | 180.0° |
| F14 | C11 | C12 | H121 | 0.2° | 0.1° |
| F14 | C11 | C10 | H101 | 0.1° | 0.0° |
| C11 | C10 | C09 | H101 | 180.0° | 179.9° |
| C11 | C10 | C09 | N15 | 179.7° | 178.7° |
| C10 | C11 | C12 | H121 | 179.6° | 180.0° |
| C10 | C09 | N15 | C16 | 179.6° | 179.8° |
| C10 | C09 | N15 | H151 | 0.4° | 0.9° |
| C09 | N15 | C16 | H151 | 180.0° | 179.3° |
| C09 | N15 | C16 | N17 | 179.9° | 179.4° |
| N15 | C09 | C10 | H101 | 0.3° | 1.4° |
| C18 | N17 | C16 | N15 | 180.0° | 179.9° |
| C16 | N17 | C18 | H181 | 180.0° | 180.0° |
| N17 | C16 | N15 | H151 | 0.1° | 0.1° |
| H131 | C13 | C12 | H121 | 0.3° | 0.1° |
| H022 | C02 | C03 | H031 | 161.3° | 174.9° |
| H022 | C02 | O01 | H011 | 60.0° | 60.0° |
| H021 | C02 | C03 | H031 | 78.8° | 65.1° |
| H021 | C02 | O01 | H011 | 59.9° | 60.0° |
| H031 | C03 | C04 | H042 | 27.3° | 58.7° |
| H031 | C03 | C04 | H041 | 145.1° | 178.6° |
| H231 | C23 | C24 | H241 | 120.3° | 25.1° |
| H231 | C23 | C24 | H242 | 6.8° | 105.8° |
| H232 | C23 | C24 | H241 | 5.7° | 156.1° |
| H232 | C23 | C24 | H242 | 132.7° | 25.3° |
| H241 | C24 | C25 | H251 | 5.9° | 156.1° |
| H241 | C24 | C25 | H252 | 120.4° | 25.1° |
| H242 | C24 | C25 | H251 | 133.0° | 25.2° |
| H242 | C24 | C25 | H252 | 6.6° | 105.8° |






