RBB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C22 | doub | 1.21Å | 1.26Å | |
| C22 | C21 | sing | 1.51Å | 1.53Å | |
| C22 | O24 | sing | 1.34Å | 1.26Å | |
| C21 | C19 | sing | 1.53Å | 1.52Å | |
| O20 | C19 | sing | 1.43Å | 1.43Å | |
| O20 | C02 | sing | 1.43Å | 1.43Å | |
| C25 | C02 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C18 | N04 | sing | 1.47Å | 1.42Å | |
| C03 | N04 | sing | 1.47Å | 1.44Å | |
| N04 | C05 | sing | 1.38Å | 1.47Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | N17 | doub | 1.33Å | 1.33Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| N17 | C16 | sing | 1.32Å | 1.33Å | Aromatic |
| C07 | C06 | sing | 1.47Å | 1.42Å | Aromatic |
| C07 | C08 | doub | 1.40Å | 1.38Å | Aromatic |
| C06 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | N15 | doub | 1.32Å | 1.32Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | N13 | sing | 1.38Å | 1.34Å | Aromatic |
| C14 | N15 | sing | 1.33Å | 1.34Å | Aromatic |
| C14 | N13 | sing | 1.37Å | 1.34Å | Aromatic |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| N13 | H131 | 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) |
| O23 | C22 | C21 | 120.0° | 120.0° |
| O23 | C22 | O24 | 119.9° | 120.0° |
| C21 | C22 | O24 | 120.1° | 120.0° |
| C22 | C21 | C19 | 113.1° | 109.5° |
| C22 | C21 | H212 | 108.6° | 109.5° |
| C22 | C21 | H211 | 108.6° | 109.5° |
| C22 | O24 | H1 | 109.5° | 116.9° |
| C21 | C19 | O20 | 110.2° | 109.5° |
| C21 | C19 | C18 | 106.5° | 109.5° |
| C21 | C19 | H191 | 109.0° | 109.5° |
| C19 | C21 | H212 | 108.5° | 109.4° |
| C19 | C21 | H211 | 108.5° | 109.5° |
| C19 | O20 | C02 | 114.5° | 113.7° |
| O20 | C19 | C18 | 111.8° | 109.3° |
| O20 | C19 | H191 | 110.2° | 109.5° |
| O20 | C02 | C25 | 110.7° | 109.5° |
| O20 | C02 | C03 | 116.0° | 109.3° |
| O20 | C02 | C01 | 105.9° | 109.5° |
| C25 | C02 | C03 | 108.9° | 109.5° |
| C25 | C02 | C01 | 108.1° | 109.5° |
| C02 | C25 | H252 | 109.5° | 109.4° |
| C02 | C25 | H251 | 109.5° | 109.5° |
| C02 | C25 | H253 | 109.5° | 109.5° |
| C19 | C18 | N04 | 114.8° | 109.3° |
| C19 | C18 | H182 | 108.1° | 109.5° |
| C19 | C18 | H181 | 108.1° | 109.5° |
| C18 | C19 | H191 | 109.0° | 109.5° |
| C03 | C02 | C01 | 107.0° | 109.5° |
| C02 | C03 | N04 | 114.8° | 109.3° |
| C02 | C03 | H032 | 108.1° | 109.5° |
| C02 | C03 | H031 | 108.1° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C18 | N04 | C03 | 114.8° | 110.8° |
| C18 | N04 | C05 | 110.3° | 111.0° |
| N04 | C18 | H182 | 108.1° | 109.5° |
| N04 | C18 | H181 | 108.1° | 109.5° |
| C03 | N04 | C05 | 112.9° | 111.1° |
| N04 | C03 | H032 | 108.1° | 109.5° |
| N04 | C03 | H031 | 108.1° | 109.4° |
| N04 | C05 | N17 | 121.8° | 120.7° |
| N04 | C05 | C06 | 120.1° | 120.8° |
| C11 | C12 | C07 | 120.1° | 119.8° |
| C12 | C11 | C10 | 120.0° | 120.3° |
| C11 | C12 | H121 | 120.0° | 120.1° |
| C12 | C11 | H111 | 120.0° | 119.9° |
| C12 | C07 | C06 | 133.0° | 133.8° |
| C12 | C07 | C08 | 120.0° | 120.0° |
| C07 | C12 | H121 | 120.0° | 120.1° |
| C11 | C10 | C09 | 120.0° | 120.6° |
| C10 | C11 | H111 | 120.0° | 119.8° |
| C11 | C10 | H101 | 120.0° | 119.8° |
| N17 | C05 | C06 | 118.1° | 118.5° |
| C05 | N17 | C16 | 122.8° | 120.9° |
| C05 | C06 | C07 | 136.3° | 134.6° |
| C05 | C06 | C14 | 118.0° | 118.8° |
| N17 | C16 | N15 | 120.0° | 122.6° |
| N17 | C16 | H161 | 120.0° | 118.7° |
| C06 | C07 | C08 | 107.0° | 106.2° |
| C07 | C06 | C14 | 105.6° | 106.6° |
| C07 | C08 | C09 | 119.9° | 119.3° |
| C07 | C08 | N13 | 108.1° | 108.3° |
| C06 | C14 | N15 | 119.4° | 118.4° |
| C06 | C14 | N13 | 108.8° | 108.4° |
| C10 | C09 | C08 | 120.1° | 120.0° |
| C09 | C10 | H101 | 120.0° | 119.7° |
| C10 | C09 | H091 | 120.0° | 120.0° |
| C16 | N15 | C14 | 121.6° | 120.8° |
| N15 | C16 | H161 | 120.0° | 118.7° |
| C09 | C08 | N13 | 132.0° | 132.4° |
| C08 | C09 | H091 | 120.0° | 120.0° |
| C08 | N13 | C14 | 110.5° | 110.4° |
| C08 | N13 | H131 | 124.7° | 124.8° |
| N15 | C14 | N13 | 131.8° | 133.1° |
| C14 | N13 | H131 | 124.8° | 124.8° |
| H182 | C18 | H181 | 109.4° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.4° | 109.5° |
| H252 | C25 | H251 | 109.5° | 109.4° |
| H252 | C25 | H253 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C22 | C21 | O24 | 179.8° | 180.0° |
| O23 | C22 | C21 | C19 | 88.5° | 0.0° |
| O23 | C22 | C21 | H212 | 150.9° | 120.0° |
| O23 | C22 | C21 | H211 | 32.0° | 120.0° |
| O23 | C22 | O24 | H1 | 0.0° | 0.0° |
| C22 | C21 | C19 | H212 | 120.6° | 120.0° |
| C22 | C21 | C19 | H211 | 120.6° | 120.0° |
| C22 | C21 | C19 | O20 | 12.1° | 65.2° |
| C22 | C21 | C19 | C18 | 109.3° | 175.0° |
| C22 | C21 | C19 | H191 | 133.2° | 54.9° |
| C22 | C21 | H212 | H211 | 118.3° | 120.0° |
| C21 | C22 | O24 | H1 | 179.9° | 180.0° |
| O24 | C22 | C21 | C19 | 91.6° | 180.0° |
| O24 | C22 | C21 | H212 | 28.9° | 60.0° |
| O24 | C22 | C21 | H211 | 147.8° | 60.0° |
| C21 | C19 | O20 | C18 | 118.3° | 120.0° |
| C21 | C19 | O20 | H191 | 120.3° | 120.1° |
| C21 | C19 | O20 | C02 | 159.7° | 178.6° |
| C21 | C19 | C18 | H191 | 117.5° | 120.1° |
| C21 | C19 | C18 | N04 | 177.6° | 176.8° |
| C21 | C19 | C18 | H182 | 56.8° | 56.9° |
| C21 | C19 | C18 | H181 | 61.6° | 63.2° |
| C19 | C21 | H212 | H211 | 118.3° | 120.0° |
| C19 | O20 | C02 | C25 | 130.6° | 61.3° |
| O20 | C19 | C18 | H191 | 122.1° | 120.0° |
| C19 | O20 | C02 | C03 | 6.0° | 58.6° |
| C19 | O20 | C02 | C01 | 112.5° | 178.6° |
| O20 | C19 | C18 | N04 | 57.2° | 56.8° |
| O20 | C19 | C18 | H182 | 63.6° | 63.1° |
| O20 | C19 | C18 | H181 | 178.0° | 176.8° |
| O20 | C19 | C21 | H212 | 132.7° | 174.8° |
| O20 | C19 | C21 | H211 | 108.5° | 54.8° |
| O20 | C02 | C25 | C03 | 128.7° | 119.8° |
| O20 | C02 | C25 | C01 | 115.5° | 120.1° |
| C02 | O20 | C19 | C18 | 41.5° | 58.7° |
| O20 | C02 | C03 | C01 | 117.9° | 119.9° |
| O20 | C02 | C03 | N04 | 43.9° | 56.8° |
| C02 | O20 | C19 | H191 | 80.0° | 61.3° |
| O20 | C02 | C01 | H013 | 180.0° | 179.8° |
| O20 | C02 | C01 | H012 | 60.0° | 60.2° |
| O20 | C02 | C01 | H011 | 60.0° | 59.8° |
| O20 | C02 | C03 | H032 | 76.9° | 176.8° |
| O20 | C02 | C03 | H031 | 164.6° | 63.1° |
| O20 | C02 | C25 | H252 | 180.0° | 59.8° |
| O20 | C02 | C25 | H251 | 60.0° | 60.1° |
| O20 | C02 | C25 | H253 | 60.0° | 179.8° |
| C25 | C02 | C03 | C01 | 116.5° | 120.1° |
| C25 | C02 | C03 | N04 | 169.5° | 63.2° |
| C25 | C02 | C01 | H013 | 61.4° | 60.1° |
| C25 | C02 | C01 | H012 | 58.6° | 59.9° |
| C25 | C02 | C01 | H011 | 178.6° | 179.9° |
| C25 | C02 | C03 | H032 | 48.7° | 56.8° |
| C25 | C02 | C03 | H031 | 69.8° | 177.0° |
| C02 | C25 | H252 | H251 | 120.0° | 120.0° |
| C02 | C25 | H252 | H253 | 120.0° | 120.0° |
| C02 | C25 | H251 | H253 | 120.0° | 120.0° |
| C19 | C18 | N04 | H182 | 120.8° | 120.0° |
| C19 | C18 | N04 | H181 | 120.8° | 120.0° |
| C19 | C18 | N04 | C03 | 19.1° | 58.6° |
| C19 | C18 | N04 | C05 | 147.9° | 177.6° |
| C19 | C18 | H182 | H181 | 117.6° | 120.1° |
| C18 | C19 | C21 | H212 | 11.2° | 55.0° |
| C18 | C19 | C21 | H211 | 130.1° | 65.0° |
| C02 | C03 | N04 | C18 | 28.7° | 58.6° |
| C02 | C03 | N04 | H032 | 120.8° | 120.0° |
| C02 | C03 | N04 | H031 | 120.8° | 119.9° |
| C02 | C03 | N04 | C05 | 98.8° | 177.6° |
| C03 | C02 | C01 | H013 | 55.7° | 60.0° |
| C03 | C02 | C01 | H012 | 175.7° | 180.0° |
| C03 | C02 | C01 | H011 | 64.3° | 60.0° |
| C02 | C03 | H032 | H031 | 117.6° | 120.1° |
| C03 | C02 | C25 | H252 | 51.3° | 60.0° |
| C03 | C02 | C25 | H251 | 68.7° | 180.0° |
| C03 | C02 | C25 | H253 | 171.3° | 60.0° |
| C01 | C02 | C03 | N04 | 74.0° | 176.7° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C01 | C02 | C03 | H032 | 165.2° | 63.3° |
| C01 | C02 | C03 | H031 | 46.8° | 56.9° |
| C01 | C02 | C25 | H252 | 64.5° | 179.9° |
| C01 | C02 | C25 | H251 | 175.5° | 59.9° |
| C01 | C02 | C25 | H253 | 55.5° | 60.1° |
| C18 | N04 | C03 | C05 | 127.5° | 123.8° |
| C18 | N04 | C05 | N17 | 100.9° | 64.7° |
| C18 | N04 | C05 | C06 | 78.4° | 115.9° |
| N04 | C18 | H182 | H181 | 117.6° | 120.1° |
| N04 | C18 | C19 | H191 | 65.0° | 63.1° |
| C18 | N04 | C03 | H032 | 92.1° | 178.6° |
| C18 | N04 | C03 | H031 | 149.5° | 61.3° |
| C03 | N04 | C05 | N17 | 28.9° | 59.0° |
| C03 | N04 | C05 | C06 | 151.7° | 120.4° |
| C03 | N04 | C18 | H182 | 101.7° | 61.4° |
| C03 | N04 | C18 | H181 | 139.9° | 178.6° |
| N04 | C03 | H032 | H031 | 117.6° | 120.0° |
| N04 | C05 | N17 | C06 | 179.4° | 179.5° |
| N04 | C05 | N17 | C16 | 179.6° | 180.0° |
| N04 | C05 | C06 | C07 | 0.5° | 0.5° |
| N04 | C05 | C06 | C14 | 179.6° | 179.8° |
| C05 | N04 | C18 | H182 | 27.1° | 62.5° |
| C05 | N04 | C18 | H181 | 91.3° | 57.6° |
| C05 | N04 | C03 | H032 | 140.4° | 57.6° |
| C05 | N04 | C03 | H031 | 22.0° | 62.5° |
| C11 | C12 | C07 | H121 | 180.0° | 179.9° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C11 | C12 | C07 | C06 | 180.0° | 180.0° |
| C11 | C12 | C07 | C08 | 0.2° | 0.0° |
| C12 | C11 | C10 | C09 | 0.1° | 0.1° |
| C12 | C11 | C10 | H101 | 179.9° | 180.0° |
| C07 | C12 | C11 | C10 | 0.1° | 0.1° |
| C12 | C07 | C06 | C05 | 0.0° | 0.1° |
| C12 | C07 | C06 | C08 | 179.8° | 180.0° |
| C12 | C07 | C06 | C14 | 180.0° | 179.4° |
| C12 | C07 | C08 | C09 | 0.2° | 0.0° |
| C12 | C07 | C08 | N13 | 180.0° | 179.1° |
| C07 | C12 | C11 | H111 | 179.9° | 180.0° |
| C11 | C10 | C09 | H101 | 180.0° | 179.9° |
| C11 | C10 | C09 | C08 | 0.1° | 0.1° |
| C10 | C11 | C12 | H121 | 179.9° | 179.9° |
| C11 | C10 | C09 | H091 | 179.9° | 179.9° |
| N17 | C05 | C06 | C07 | 179.9° | 180.0° |
| N17 | C05 | C06 | C14 | 0.2° | 0.7° |
| C05 | N17 | C16 | N15 | 0.0° | 0.0° |
| C05 | N17 | C16 | H161 | 180.0° | 179.6° |
| C06 | C05 | N17 | C16 | 0.2° | 0.5° |
| C05 | C06 | C07 | C14 | 179.9° | 179.3° |
| C05 | C06 | C07 | C08 | 179.8° | 180.0° |
| C05 | C06 | C14 | N15 | 0.0° | 0.5° |
| C05 | C06 | C14 | N13 | 179.8° | 179.5° |
| N17 | C16 | N15 | H161 | 180.0° | 179.7° |
| N17 | C16 | N15 | C14 | 0.2° | 0.3° |
| C06 | C07 | C08 | C09 | 179.9° | 180.0° |
| C06 | C07 | C08 | N13 | 0.1° | 1.0° |
| C07 | C06 | C14 | N15 | 179.9° | 179.9° |
| C07 | C06 | C14 | N13 | 0.1° | 0.1° |
| C06 | C07 | C12 | H121 | 0.0° | 0.1° |
| C08 | C07 | C06 | C14 | 0.1° | 0.7° |
| C07 | C08 | C09 | C10 | 0.2° | 0.0° |
| C07 | C08 | C09 | N13 | 179.8° | 178.7° |
| C07 | C08 | N13 | C14 | 0.0° | 1.0° |
| C08 | C07 | C12 | H121 | 179.8° | 179.9° |
| C07 | C08 | C09 | H091 | 179.8° | 180.0° |
| C07 | C08 | N13 | H131 | 180.0° | 179.6° |
| C06 | C14 | N15 | C16 | 0.2° | 0.0° |
| C06 | C14 | N13 | C08 | 0.0° | 0.5° |
| C06 | C14 | N15 | N13 | 179.8° | 180.0° |
| C06 | C14 | N13 | H131 | 180.0° | 180.0° |
| C10 | C09 | C08 | H091 | 180.0° | 180.0° |
| C10 | C09 | C08 | N13 | 179.9° | 178.7° |
| C09 | C10 | C11 | H111 | 179.9° | 179.9° |
| C16 | N15 | C14 | N13 | 180.0° | 180.0° |
| C09 | C08 | N13 | C14 | 179.8° | 179.8° |
| C08 | C09 | C10 | H101 | 179.9° | 180.0° |
| C09 | C08 | N13 | H131 | 0.2° | 0.8° |
| C08 | N13 | C14 | N15 | 179.8° | 179.5° |
| C08 | N13 | C14 | H131 | 180.0° | 179.4° |
| N13 | C08 | C09 | H091 | 0.0° | 1.2° |
| C14 | N15 | C16 | H161 | 179.8° | 179.9° |
| N15 | C14 | N13 | H131 | 0.1° | 0.0° |
| H182 | C18 | C19 | H191 | 174.3° | 177.0° |
| H181 | C18 | C19 | H191 | 55.8° | 56.9° |
| H121 | C12 | C11 | H111 | 0.1° | 0.1° |
| H111 | C11 | C10 | H101 | 0.1° | 0.0° |
| H101 | C10 | C09 | H091 | 0.1° | 0.0° |
| H191 | C19 | C21 | H212 | 106.3° | 65.1° |
| H191 | C19 | C21 | H211 | 12.6° | 174.9° |
| H013 | C01 | H012 | H011 | 120.0° | 120.1° |
| H252 | C25 | H251 | H253 | 120.0° | 120.1° |
