HVR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.55Å | |
| C03 | C02 | sing | 1.51Å | 1.51Å | |
| N04 | C03 | doub | 1.33Å | 1.34Å | Aromatic |
| C05 | N04 | sing | 1.32Å | 1.33Å | Aromatic |
| N06 | C05 | sing | 1.39Å | 1.34Å | |
| N07 | C05 | doub | 1.32Å | 1.34Å | Aromatic |
| C08 | N07 | sing | 1.33Å | 1.33Å | Aromatic |
| N09 | C08 | sing | 1.39Å | 1.35Å | |
| C10 | C08 | doub | 1.40Å | 1.41Å | Aromatic |
| O11 | C10 | sing | 1.36Å | 1.39Å | |
| C12 | O11 | sing | 1.43Å | 1.45Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| O15 | C14 | sing | 1.43Å | 1.44Å | |
| C16 | O15 | sing | 1.36Å | 1.35Å | |
| N17 | C16 | doub | 1.32Å | 1.31Å | Aromatic |
| C18 | N17 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.43Å | 1.42Å | |
| C23 | C22 | trip | 1.17Å | 1.18Å | |
| C24 | C23 | sing | 1.47Å | 1.47Å | |
| O25 | C24 | sing | 1.43Å | 1.44Å | |
| C03 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| N06 | H062 | sing | 0.97Å | 1.00Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| N09 | H092 | sing | 0.97Å | 1.00Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| O25 | H251 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 108.8° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C01 | C02 | H021 | 109.6° | 109.4° |
| C01 | C02 | H022 | 109.6° | 109.4° |
| C02 | C03 | N04 | 116.1° | 120.4° |
| C02 | C03 | C10 | 124.3° | 120.4° |
| C03 | C02 | H021 | 109.6° | 109.5° |
| C03 | C02 | H022 | 109.6° | 109.5° |
| C03 | N04 | C05 | 119.5° | 120.9° |
| N04 | C03 | C10 | 119.6° | 119.3° |
| N04 | C05 | N06 | 117.5° | 119.1° |
| N04 | C05 | N07 | 124.2° | 121.8° |
| N06 | C05 | N07 | 118.3° | 119.1° |
| C05 | N06 | H062 | 109.5° | 120.0° |
| C05 | N06 | H061 | 109.5° | 120.0° |
| C05 | N07 | C08 | 117.1° | 120.7° |
| N07 | C08 | N09 | 118.1° | 120.5° |
| N07 | C08 | C10 | 121.2° | 119.0° |
| N09 | C08 | C10 | 120.7° | 120.5° |
| C08 | N09 | H092 | 109.5° | 120.0° |
| C08 | N09 | H091 | 109.5° | 120.0° |
| C08 | C10 | O11 | 118.6° | 120.8° |
| C08 | C10 | C03 | 118.4° | 118.4° |
| C10 | O11 | C12 | 117.5° | 117.0° |
| O11 | C10 | C03 | 123.0° | 120.8° |
| O11 | C12 | C13 | 107.2° | 109.5° |
| O11 | C12 | H121 | 110.0° | 109.4° |
| O11 | C12 | H122 | 110.0° | 109.5° |
| C12 | C13 | C14 | 112.3° | 109.5° |
| C13 | C12 | H121 | 110.0° | 109.5° |
| C13 | C12 | H122 | 110.0° | 109.5° |
| C12 | C13 | H132 | 108.8° | 109.5° |
| C12 | C13 | H131 | 108.8° | 109.5° |
| C13 | C14 | O15 | 105.7° | 109.5° |
| C14 | C13 | H132 | 108.7° | 109.4° |
| C14 | C13 | H131 | 108.8° | 109.4° |
| C13 | C14 | H142 | 110.4° | 109.5° |
| C13 | C14 | H141 | 110.4° | 109.5° |
| C14 | O15 | C16 | 118.6° | 117.0° |
| O15 | C14 | H142 | 110.4° | 109.5° |
| O15 | C14 | H141 | 110.4° | 109.5° |
| O15 | C16 | N17 | 119.8° | 119.8° |
| O15 | C16 | C21 | 118.4° | 119.8° |
| C16 | N17 | C18 | 120.8° | 121.8° |
| N17 | C16 | C21 | 121.8° | 120.4° |
| N17 | C18 | C19 | 121.7° | 121.1° |
| N17 | C18 | H181 | 119.1° | 119.5° |
| C18 | C19 | C20 | 117.8° | 119.5° |
| C19 | C18 | H181 | 119.2° | 119.4° |
| C18 | C19 | H191 | 121.1° | 120.3° |
| C19 | C20 | C21 | 120.5° | 118.3° |
| C20 | C19 | H191 | 121.1° | 120.3° |
| C19 | C20 | H201 | 119.7° | 120.8° |
| C20 | C21 | C22 | 122.3° | 120.5° |
| C20 | C21 | C16 | 117.4° | 118.9° |
| C21 | C20 | H201 | 119.8° | 120.9° |
| C21 | C22 | C23 | 179.0° | 179.9° |
| C22 | C21 | C16 | 120.3° | 120.6° |
| C22 | C23 | C24 | 178.5° | 180.0° |
| C23 | C24 | O25 | 111.7° | 109.4° |
| C23 | C24 | H241 | 108.9° | 109.5° |
| C23 | C24 | H242 | 108.9° | 109.4° |
| O25 | C24 | H241 | 108.9° | 109.5° |
| O25 | C24 | H242 | 108.9° | 109.4° |
| C24 | O25 | H251 | 109.5° | 114.0° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.4° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.6° |
| H062 | N06 | H061 | 109.4° | 120.0° |
| H092 | N09 | H091 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 119.9° | 120.0° |
| C01 | C02 | C03 | H022 | 119.9° | 120.0° |
| C01 | C02 | C03 | N04 | 66.4° | 90.3° |
| C01 | C02 | C03 | C10 | 113.0° | 90.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 119.9° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C01 | C02 | H021 | H022 | 120.3° | 119.9° |
| C02 | C03 | N04 | C10 | 179.4° | 179.7° |
| C02 | C03 | N04 | C05 | 178.8° | 180.0° |
| C02 | C03 | C10 | C08 | 179.4° | 180.0° |
| C02 | C03 | C10 | O11 | 2.2° | 0.1° |
| C03 | C02 | C01 | H012 | 180.0° | 60.0° |
| C03 | C02 | C01 | H011 | 60.0° | 180.0° |
| C03 | C02 | C01 | H013 | 60.0° | 60.0° |
| C03 | C02 | H021 | H022 | 120.3° | 120.1° |
| C03 | N04 | C05 | N06 | 179.3° | 180.0° |
| C03 | N04 | C05 | N07 | 1.3° | 0.0° |
| N04 | C03 | C10 | C08 | 0.0° | 0.3° |
| N04 | C03 | C10 | O11 | 178.5° | 179.7° |
| N04 | C03 | C02 | H021 | 53.5° | 149.7° |
| N04 | C03 | C02 | H022 | 173.7° | 29.7° |
| N04 | C05 | N06 | N07 | 179.4° | 180.0° |
| N04 | C05 | N07 | C08 | 1.3° | 0.3° |
| C05 | N04 | C03 | C10 | 0.6° | 0.3° |
| N04 | C05 | N06 | H062 | 0.0° | 0.0° |
| N04 | C05 | N06 | H061 | 120.0° | 180.0° |
| N06 | C05 | N07 | C08 | 179.4° | 179.7° |
| C05 | N06 | H062 | H061 | 120.0° | 180.0° |
| C05 | N07 | C08 | N09 | 179.7° | 180.0° |
| C05 | N07 | C08 | C10 | 0.6° | 0.3° |
| N07 | C05 | N06 | H062 | 179.4° | 180.0° |
| N07 | C05 | N06 | H061 | 59.4° | 0.0° |
| N07 | C08 | N09 | C10 | 179.7° | 179.7° |
| N07 | C08 | C10 | O11 | 178.5° | 180.0° |
| N07 | C08 | C10 | C03 | 0.0° | 0.0° |
| N07 | C08 | N09 | H092 | 0.0° | 0.0° |
| N07 | C08 | N09 | H091 | 120.0° | 180.0° |
| N09 | C08 | C10 | O11 | 1.1° | 0.2° |
| N09 | C08 | C10 | C03 | 179.6° | 179.7° |
| C08 | N09 | H092 | H091 | 120.0° | 180.0° |
| C08 | C10 | O11 | C03 | 178.4° | 179.9° |
| C08 | C10 | O11 | C12 | 91.0° | 90.1° |
| C10 | C08 | N09 | H092 | 179.7° | 179.7° |
| C10 | C08 | N09 | H091 | 59.6° | 0.3° |
| C10 | O11 | C12 | C13 | 177.9° | 180.0° |
| C10 | O11 | C12 | H121 | 62.5° | 60.0° |
| C10 | O11 | C12 | H122 | 58.2° | 59.9° |
| O11 | C12 | C13 | H121 | 119.6° | 119.9° |
| O11 | C12 | C13 | H122 | 119.6° | 120.1° |
| O11 | C12 | C13 | C14 | 57.3° | 180.0° |
| C12 | O11 | C10 | C03 | 90.6° | 90.0° |
| O11 | C12 | H121 | H122 | 121.0° | 120.0° |
| O11 | C12 | C13 | H132 | 177.6° | 60.0° |
| O11 | C12 | C13 | H131 | 63.2° | 60.1° |
| C12 | C13 | C14 | H132 | 120.4° | 120.0° |
| C12 | C13 | C14 | H131 | 120.4° | 120.0° |
| C12 | C13 | C14 | O15 | 59.9° | 180.0° |
| C13 | C12 | H121 | H122 | 121.1° | 120.1° |
| C12 | C13 | H132 | H131 | 118.8° | 120.1° |
| C12 | C13 | C14 | H142 | 179.3° | 60.0° |
| C12 | C13 | C14 | H141 | 59.5° | 60.0° |
| C13 | C14 | O15 | H142 | 119.4° | 120.0° |
| C13 | C14 | O15 | H141 | 119.4° | 120.0° |
| C13 | C14 | O15 | C16 | 176.1° | 180.0° |
| C14 | C13 | C12 | H121 | 62.4° | 60.0° |
| C14 | C13 | C12 | H122 | 176.9° | 60.0° |
| C14 | C13 | H132 | H131 | 118.7° | 119.9° |
| C13 | C14 | H142 | H141 | 121.7° | 120.0° |
| C14 | O15 | C16 | N17 | 5.7° | 0.2° |
| C14 | O15 | C16 | C21 | 173.2° | 180.0° |
| O15 | C14 | C13 | H132 | 60.5° | 60.0° |
| O15 | C14 | C13 | H131 | 179.7° | 60.0° |
| O15 | C14 | H142 | H141 | 121.7° | 120.0° |
| O15 | C16 | N17 | C21 | 178.8° | 179.8° |
| O15 | C16 | N17 | C18 | 179.5° | 180.0° |
| O15 | C16 | C21 | C20 | 179.6° | 180.0° |
| O15 | C16 | C21 | C22 | 1.0° | 0.0° |
| C16 | O15 | C14 | H142 | 64.4° | 60.0° |
| C16 | O15 | C14 | H141 | 56.7° | 60.1° |
| C16 | N17 | C18 | C19 | 0.4° | 0.0° |
| N17 | C16 | C21 | C20 | 0.7° | 0.2° |
| N17 | C16 | C21 | C22 | 179.9° | 179.8° |
| C16 | N17 | C18 | H181 | 179.6° | 180.0° |
| N17 | C18 | C19 | H181 | 180.0° | 179.9° |
| N17 | C18 | C19 | C20 | 0.2° | 0.3° |
| C18 | N17 | C16 | C21 | 0.7° | 0.2° |
| N17 | C18 | C19 | H191 | 179.8° | 180.0° |
| C18 | C19 | C20 | H191 | 180.0° | 179.7° |
| C18 | C19 | C20 | C21 | 0.2° | 0.3° |
| C18 | C19 | C20 | H201 | 179.8° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 179.9° | 180.0° |
| C19 | C20 | C21 | C16 | 0.5° | 0.1° |
| C20 | C19 | C18 | H181 | 179.8° | 179.8° |
| C20 | C21 | C22 | C16 | 179.4° | 179.9° |
| C20 | C21 | C22 | C23 | 3.2° | 58.6° |
| C21 | C20 | C19 | H191 | 179.8° | 180.0° |
| C21 | C22 | C23 | C24 | 16.1° | 173.1° |
| C22 | C21 | C20 | H201 | 0.1° | 0.3° |
| C22 | C23 | C24 | O25 | 3.4° | 8.4° |
| C23 | C22 | C21 | C16 | 177.4° | 121.5° |
| C22 | C23 | C24 | H241 | 123.7° | 128.4° |
| C22 | C23 | C24 | H242 | 116.9° | 111.6° |
| C23 | C24 | O25 | H241 | 120.3° | 120.0° |
| C23 | C24 | O25 | H242 | 120.3° | 119.9° |
| C23 | C24 | H241 | H242 | 119.0° | 120.0° |
| C23 | C24 | O25 | H251 | 180.0° | 180.0° |
| O25 | C24 | H241 | H242 | 119.0° | 120.0° |
| C10 | C03 | C02 | H021 | 127.2° | 29.9° |
| C10 | C03 | C02 | H022 | 6.9° | 150.0° |
| C16 | C21 | C20 | H201 | 179.5° | 179.8° |
| H012 | C01 | H011 | H013 | 119.9° | 120.1° |
| H012 | C01 | C02 | H021 | 60.1° | 180.0° |
| H012 | C01 | C02 | H022 | 60.1° | 60.0° |
| H011 | C01 | C02 | H021 | 59.9° | 60.0° |
| H011 | C01 | C02 | H022 | 179.8° | 60.0° |
| H013 | C01 | C02 | H021 | 179.9° | 60.0° |
| H013 | C01 | C02 | H022 | 59.8° | 180.0° |
| H121 | C12 | C13 | H132 | 58.0° | 60.0° |
| H121 | C12 | C13 | H131 | 177.2° | 180.0° |
| H122 | C12 | C13 | H132 | 62.7° | 180.0° |
| H122 | C12 | C13 | H131 | 56.5° | 60.0° |
| H132 | C13 | C14 | H142 | 58.9° | 180.0° |
| H132 | C13 | C14 | H141 | 179.9° | 60.0° |
| H131 | C13 | C14 | H142 | 60.3° | 60.0° |
| H131 | C13 | C14 | H141 | 60.9° | 180.0° |
| H181 | C18 | C19 | H191 | 0.2° | 0.0° |
| H191 | C19 | C20 | H201 | 0.2° | 0.3° |
| H241 | C24 | O25 | H251 | 59.7° | 60.0° |
| H242 | C24 | O25 | H251 | 59.6° | 60.1° |
