RPU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| O19 | C03 | doub | 1.21Å | 1.18Å | |
| C20 | C02 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| C02 | C03 | sing | 1.51Å | 1.52Å | |
| C03 | N04 | sing | 1.35Å | 1.45Å | |
| C21 | C22 | doub | 1.35Å | 1.39Å | Aromatic |
| C21 | O25 | sing | 1.34Å | 1.30Å | Aromatic |
| N04 | C05 | sing | 1.46Å | 1.45Å | |
| C22 | C23 | sing | 1.41Å | 1.43Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.52Å | |
| C05 | C15 | sing | 1.53Å | 1.52Å | |
| O25 | C24 | sing | 1.34Å | 1.30Å | Aromatic |
| C14 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C23 | C24 | doub | 1.35Å | 1.39Å | Aromatic |
| C13 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.37Å | Aromatic |
| C09 | O10 | sing | 1.36Å | 1.41Å | |
| C08 | O12 | sing | 1.36Å | 1.41Å | |
| C16 | O18 | doub | 1.21Å | 1.26Å | |
| C16 | O17 | sing | 1.34Å | 1.26Å | |
| O10 | C11 | sing | 1.44Å | 1.41Å | |
| O12 | C11 | sing | 1.44Å | 1.41Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| O17 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C20 | 111.5° | 109.5° |
| C01 | C02 | C03 | 109.0° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H021 | 108.8° | 109.5° |
| O19 | C03 | C02 | 120.5° | 120.0° |
| O19 | C03 | N04 | 122.0° | 120.0° |
| C02 | C20 | C21 | 109.3° | 109.5° |
| C20 | C02 | C03 | 109.7° | 109.5° |
| C02 | C20 | H202 | 109.5° | 109.5° |
| C02 | C20 | H201 | 109.5° | 109.5° |
| C20 | C02 | H021 | 108.9° | 109.5° |
| C20 | C21 | C22 | 126.3° | 125.8° |
| C20 | C21 | O25 | 124.2° | 125.8° |
| C21 | C20 | H202 | 109.5° | 109.4° |
| C21 | C20 | H201 | 109.5° | 109.5° |
| C02 | C03 | N04 | 117.5° | 120.0° |
| C03 | C02 | H021 | 108.9° | 109.4° |
| C03 | N04 | C05 | 121.6° | 120.0° |
| C03 | N04 | H041 | 119.2° | 120.0° |
| C22 | C21 | O25 | 109.5° | 108.4° |
| C21 | C22 | C23 | 104.7° | 106.9° |
| C21 | C22 | H221 | 127.6° | 126.6° |
| C21 | O25 | C24 | 111.4° | 109.5° |
| N04 | C05 | C06 | 113.6° | 109.5° |
| N04 | C05 | C15 | 108.2° | 109.4° |
| N04 | C05 | H051 | 110.7° | 109.5° |
| C05 | N04 | H041 | 119.2° | 120.0° |
| C22 | C23 | C24 | 105.2° | 106.8° |
| C23 | C22 | H221 | 127.6° | 126.6° |
| C22 | C23 | H231 | 127.4° | 126.6° |
| C06 | C05 | C15 | 104.8° | 109.5° |
| C05 | C06 | C14 | 118.6° | 119.9° |
| C05 | C06 | C07 | 120.5° | 120.0° |
| C06 | C05 | H051 | 109.7° | 109.4° |
| C05 | C15 | C16 | 111.6° | 109.4° |
| C05 | C15 | H152 | 109.0° | 109.5° |
| C05 | C15 | H151 | 108.9° | 109.5° |
| C15 | C05 | H051 | 109.6° | 109.5° |
| O25 | C24 | C23 | 109.1° | 108.5° |
| O25 | C24 | H241 | 125.5° | 125.8° |
| C06 | C14 | C13 | 119.9° | 120.1° |
| C14 | C06 | C07 | 120.9° | 120.1° |
| C06 | C14 | H141 | 120.0° | 120.0° |
| C14 | C13 | C09 | 119.4° | 120.1° |
| C13 | C14 | H141 | 120.0° | 119.9° |
| C14 | C13 | H131 | 120.3° | 119.9° |
| C06 | C07 | C08 | 119.3° | 120.1° |
| C06 | C07 | H071 | 120.3° | 120.0° |
| C15 | C16 | O18 | 120.2° | 120.0° |
| C15 | C16 | O17 | 119.2° | 120.0° |
| C16 | C15 | H152 | 108.9° | 109.5° |
| C16 | C15 | H151 | 108.9° | 109.4° |
| C24 | C23 | H231 | 127.3° | 126.6° |
| C23 | C24 | H241 | 125.4° | 125.8° |
| C13 | C09 | C08 | 120.5° | 119.8° |
| C13 | C09 | O10 | 131.3° | 131.5° |
| C09 | C13 | H131 | 120.3° | 120.0° |
| C07 | C08 | C09 | 120.1° | 119.8° |
| C07 | C08 | O12 | 131.3° | 131.5° |
| C08 | C07 | H071 | 120.4° | 119.9° |
| C08 | C09 | O10 | 108.2° | 108.7° |
| C09 | C08 | O12 | 108.7° | 108.6° |
| C09 | O10 | C11 | 106.2° | 105.4° |
| C08 | O12 | C11 | 105.9° | 105.5° |
| O18 | C16 | O17 | 120.6° | 120.0° |
| C16 | O17 | H1 | 109.5° | 117.0° |
| O10 | C11 | O12 | 107.5° | 103.7° |
| O10 | C11 | H112 | 110.0° | 110.5° |
| O10 | C11 | H111 | 110.0° | 110.6° |
| O12 | C11 | H112 | 110.0° | 110.6° |
| O12 | C11 | H111 | 109.9° | 110.7° |
| H152 | C15 | H151 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 110.5° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | O19 | 57.1° | 120.0° |
| C01 | C02 | C20 | C03 | 120.9° | 120.0° |
| C01 | C02 | C20 | H021 | 120.1° | 120.0° |
| C01 | C02 | C20 | C21 | 163.9° | 65.0° |
| C01 | C02 | C03 | H021 | 118.6° | 120.0° |
| C01 | C02 | C03 | N04 | 122.9° | 60.0° |
| C01 | C02 | C20 | H202 | 76.1° | 175.0° |
| C01 | C02 | C20 | H201 | 43.9° | 55.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.1° |
| O19 | C03 | C02 | C20 | 65.2° | 0.0° |
| O19 | C03 | C02 | N04 | 180.0° | 180.0° |
| O19 | C03 | N04 | C05 | 1.1° | 5.0° |
| O19 | C03 | C02 | H021 | 175.7° | 120.0° |
| O19 | C03 | N04 | H041 | 178.8° | 175.0° |
| C02 | C20 | C21 | H202 | 120.0° | 120.0° |
| C02 | C20 | C21 | H201 | 120.0° | 120.0° |
| C20 | C02 | C03 | H021 | 119.1° | 120.0° |
| C20 | C02 | C03 | N04 | 114.7° | 180.0° |
| C02 | C20 | C21 | C22 | 95.0° | 90.0° |
| C02 | C20 | C21 | O25 | 86.5° | 90.3° |
| C02 | C20 | H202 | H201 | 120.1° | 120.0° |
| C20 | C02 | C01 | H012 | 180.0° | 60.0° |
| C20 | C02 | C01 | H013 | 60.0° | 179.9° |
| C20 | C02 | C01 | H011 | 60.0° | 60.0° |
| C21 | C20 | C02 | C03 | 75.2° | 175.0° |
| C20 | C21 | C22 | O25 | 178.6° | 179.8° |
| C20 | C21 | C22 | C23 | 179.5° | 180.0° |
| C20 | C21 | O25 | C24 | 179.2° | 179.8° |
| C21 | C20 | H202 | H201 | 120.1° | 120.0° |
| C21 | C20 | C02 | H021 | 43.8° | 55.0° |
| C20 | C21 | C22 | H221 | 0.5° | 0.1° |
| C02 | C03 | N04 | C05 | 178.9° | 175.0° |
| C03 | C02 | C20 | H202 | 44.7° | 55.0° |
| C03 | C02 | C20 | H201 | 164.8° | 65.0° |
| C03 | C02 | C01 | H012 | 58.8° | 60.0° |
| C03 | C02 | C01 | H013 | 178.7° | 59.9° |
| C03 | C02 | C01 | H011 | 61.3° | 180.0° |
| C02 | C03 | N04 | H041 | 1.1° | 5.0° |
| C03 | N04 | C05 | H041 | 180.0° | 180.0° |
| C03 | N04 | C05 | C06 | 101.0° | 151.1° |
| C03 | N04 | C05 | C15 | 143.0° | 88.9° |
| N04 | C03 | C02 | H021 | 4.3° | 60.0° |
| C03 | N04 | C05 | H051 | 22.9° | 31.1° |
| C21 | C22 | C23 | H221 | 180.0° | 179.9° |
| C22 | C21 | O25 | C24 | 0.5° | 0.4° |
| C21 | C22 | C23 | C24 | 0.9° | 0.1° |
| C22 | C21 | C20 | H202 | 24.9° | 30.1° |
| C22 | C21 | C20 | H201 | 145.0° | 150.1° |
| C21 | C22 | C23 | H231 | 179.1° | 180.0° |
| O25 | C21 | C22 | C23 | 0.9° | 0.2° |
| C21 | O25 | C24 | C23 | 0.1° | 0.4° |
| O25 | C21 | C20 | H202 | 153.5° | 149.7° |
| O25 | C21 | C20 | H201 | 33.5° | 29.7° |
| O25 | C21 | C22 | H221 | 179.1° | 179.7° |
| C21 | O25 | C24 | H241 | 179.9° | 179.8° |
| N04 | C05 | C06 | C15 | 117.9° | 120.0° |
| N04 | C05 | C06 | H051 | 124.5° | 120.0° |
| N04 | C05 | C15 | H051 | 120.8° | 120.0° |
| N04 | C05 | C06 | C14 | 165.6° | 40.0° |
| N04 | C05 | C06 | C07 | 16.3° | 140.0° |
| N04 | C05 | C15 | C16 | 59.6° | 173.2° |
| N04 | C05 | C15 | H152 | 60.8° | 53.3° |
| N04 | C05 | C15 | H151 | 179.9° | 66.8° |
| C22 | C23 | C24 | O25 | 0.6° | 0.3° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | H241 | 179.4° | 180.0° |
| C06 | C05 | C15 | H051 | 117.7° | 120.0° |
| C05 | C06 | C14 | C07 | 178.1° | 180.0° |
| C05 | C06 | C14 | C13 | 178.9° | 180.0° |
| C06 | C05 | C15 | C16 | 62.0° | 66.8° |
| C05 | C06 | C07 | C08 | 178.9° | 179.9° |
| C06 | C05 | C15 | H152 | 177.7° | 173.2° |
| C06 | C05 | C15 | H151 | 58.3° | 53.2° |
| C05 | C06 | C14 | H141 | 1.1° | 0.3° |
| C05 | C06 | C07 | H071 | 1.1° | 0.0° |
| C06 | C05 | N04 | H041 | 78.9° | 28.9° |
| C15 | C05 | C06 | C14 | 76.5° | 80.0° |
| C15 | C05 | C06 | C07 | 101.6° | 100.0° |
| C05 | C15 | C16 | H152 | 120.3° | 120.0° |
| C05 | C15 | C16 | H151 | 120.3° | 120.0° |
| C05 | C15 | C16 | O18 | 49.5° | 6.5° |
| C05 | C15 | C16 | O17 | 129.3° | 173.8° |
| C05 | C15 | H152 | H151 | 119.0° | 120.1° |
| C15 | C05 | N04 | H041 | 37.0° | 91.1° |
| O25 | C24 | C23 | H241 | 180.0° | 179.8° |
| O25 | C24 | C23 | H231 | 179.4° | 179.8° |
| C06 | C14 | C13 | H141 | 180.0° | 179.7° |
| C06 | C14 | C13 | C09 | 0.4° | 0.0° |
| C14 | C06 | C07 | C08 | 0.8° | 0.0° |
| C06 | C14 | C13 | H131 | 179.5° | 180.0° |
| C14 | C06 | C05 | H051 | 41.1° | 160.0° |
| C14 | C06 | C07 | H071 | 179.2° | 180.0° |
| C13 | C14 | C06 | C07 | 0.8° | 0.0° |
| C14 | C13 | C09 | H131 | 180.0° | 179.9° |
| C14 | C13 | C09 | C08 | 0.0° | 0.0° |
| C14 | C13 | C09 | O10 | 179.9° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.4° | 0.0° |
| C06 | C07 | C08 | O12 | 179.3° | 180.0° |
| C07 | C06 | C14 | H141 | 179.2° | 179.7° |
| C07 | C06 | C05 | H051 | 140.8° | 20.0° |
| C15 | C16 | O18 | O17 | 178.9° | 179.7° |
| C16 | C15 | H152 | H151 | 119.0° | 120.0° |
| C16 | C15 | C05 | H051 | 179.6° | 53.2° |
| C15 | C16 | O17 | H1 | 178.9° | 179.7° |
| C24 | C23 | C22 | H221 | 179.1° | 180.0° |
| C13 | C09 | C08 | C07 | 0.0° | 0.0° |
| C13 | C09 | C08 | O10 | 179.9° | 180.0° |
| C13 | C09 | C08 | O12 | 179.8° | 179.9° |
| C13 | C09 | O10 | C11 | 169.0° | 162.7° |
| C09 | C13 | C14 | H141 | 179.6° | 179.8° |
| C07 | C08 | C09 | O12 | 179.8° | 179.9° |
| C07 | C08 | C09 | O10 | 179.9° | 180.0° |
| C07 | C08 | O12 | C11 | 168.9° | 162.7° |
| C08 | C09 | O10 | C11 | 11.2° | 17.3° |
| C09 | C08 | O12 | C11 | 11.3° | 17.3° |
| C08 | C09 | C13 | H131 | 179.9° | 180.0° |
| C09 | C08 | C07 | H071 | 179.6° | 180.0° |
| O10 | C09 | C08 | O12 | 0.1° | 0.0° |
| C09 | O10 | C11 | O12 | 18.3° | 27.1° |
| O10 | C09 | C13 | H131 | 0.1° | 0.1° |
| C09 | O10 | C11 | H112 | 101.4° | 145.7° |
| C09 | O10 | C11 | H111 | 137.9° | 91.6° |
| C08 | O12 | C11 | O10 | 18.3° | 27.1° |
| C08 | O12 | C11 | H112 | 101.4° | 145.6° |
| C08 | O12 | C11 | H111 | 137.9° | 91.6° |
| O12 | C08 | C07 | H071 | 0.7° | 0.1° |
| O18 | C16 | C15 | H152 | 70.8° | 113.5° |
| O18 | C16 | C15 | H151 | 169.9° | 126.5° |
| O18 | C16 | O17 | H1 | 0.0° | 0.0° |
| O17 | C16 | C15 | H152 | 110.3° | 66.2° |
| O17 | C16 | C15 | H151 | 9.0° | 53.8° |
| O10 | C11 | O12 | H112 | 119.7° | 118.5° |
| O10 | C11 | O12 | H111 | 119.7° | 118.7° |
| O10 | C11 | H112 | H111 | 120.9° | 122.8° |
| O12 | C11 | H112 | H111 | 120.9° | 122.9° |
| H152 | C15 | C05 | H051 | 60.0° | 66.8° |
| H151 | C15 | C05 | H051 | 59.3° | 173.1° |
| H141 | C14 | C13 | H131 | 0.5° | 0.3° |
| H202 | C20 | C02 | H021 | 163.8° | 64.9° |
| H201 | C20 | C02 | H021 | 76.2° | 175.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 59.9° | 179.9° |
| H013 | C01 | C02 | H021 | 60.1° | 60.0° |
| H011 | C01 | C02 | H021 | 179.9° | 60.0° |
| H051 | C05 | N04 | H041 | 157.1° | 148.9° |
| H221 | C22 | C23 | H231 | 0.9° | 0.1° |
| H231 | C23 | C24 | H241 | 0.7° | 0.0° |
