HWI
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 | 1.35Å | Aromatic |
| C05 | N04 | sing | 1.32Å | 1.33Å | Aromatic |
| N06 | C05 | sing | 1.39Å | 1.36Å | |
| N07 | C05 | doub | 1.32Å | 1.33Å | Aromatic |
| C08 | N07 | sing | 1.33Å | 1.35Å | Aromatic |
| N09 | C08 | sing | 1.39Å | 1.33Å | |
| C10 | C08 | doub | 1.40Å | 1.43Å | 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 | 1.46Å | |
| C16 | O15 | sing | 1.36Å | 1.39Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.52Å | |
| C20 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| N23 | C22 | sing | 1.40Å | 1.38Å | |
| C24 | N23 | sing | 1.47Å | 1.50Å | |
| C25 | C24 | sing | 1.53Å | 1.54Å | |
| C26 | C25 | sing | 1.54Å | 1.57Å | |
| C27 | C25 | sing | 1.51Å | 1.56Å | |
| O28 | C27 | doub | 1.21Å | 1.24Å | |
| O29 | C27 | sing | 1.34Å | 1.27Å | |
| C03 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C16 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| N23 | C26 | sing | 1.48Å | 1.48Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | 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 | |
| O29 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 110.4° | 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 | 109.2° | 109.4° |
| C01 | C02 | H022 | 109.2° | 109.5° |
| C02 | C03 | N04 | 116.0° | 120.4° |
| C02 | C03 | C10 | 123.3° | 120.4° |
| C03 | C02 | H021 | 109.2° | 109.5° |
| C03 | C02 | H022 | 109.2° | 109.5° |
| C03 | N04 | C05 | 118.5° | 120.9° |
| N04 | C03 | C10 | 120.7° | 119.2° |
| N04 | C05 | N06 | 116.4° | 119.1° |
| N04 | C05 | N07 | 124.9° | 121.8° |
| N06 | C05 | N07 | 118.7° | 119.1° |
| C05 | N06 | H062 | 109.5° | 119.9° |
| C05 | N06 | H061 | 109.5° | 120.0° |
| C05 | N07 | C08 | 117.9° | 120.6° |
| N07 | C08 | N09 | 118.1° | 120.5° |
| N07 | C08 | C10 | 119.7° | 119.0° |
| N09 | C08 | C10 | 122.1° | 120.5° |
| C08 | N09 | H092 | 109.5° | 120.0° |
| C08 | N09 | H091 | 109.5° | 120.1° |
| C08 | C10 | O11 | 120.4° | 120.8° |
| C08 | C10 | C03 | 118.3° | 118.4° |
| C10 | O11 | C12 | 116.4° | 117.0° |
| O11 | C10 | C03 | 121.3° | 120.8° |
| O11 | C12 | C13 | 106.2° | 109.5° |
| O11 | C12 | H122 | 110.3° | 109.5° |
| O11 | C12 | H121 | 110.3° | 109.5° |
| C12 | C13 | C14 | 110.1° | 109.5° |
| C12 | C13 | H132 | 109.3° | 109.5° |
| C12 | C13 | H131 | 109.3° | 109.4° |
| C13 | C12 | H122 | 110.3° | 109.4° |
| C13 | C12 | H121 | 110.3° | 109.4° |
| C13 | C14 | O15 | 105.8° | 109.4° |
| C14 | C13 | H132 | 109.3° | 109.5° |
| C14 | C13 | H131 | 109.3° | 109.5° |
| C13 | C14 | H142 | 110.4° | 109.5° |
| C13 | C14 | H141 | 110.4° | 109.5° |
| C14 | O15 | C16 | 117.9° | 117.0° |
| O15 | C14 | H142 | 110.4° | 109.4° |
| O15 | C14 | H141 | 110.4° | 109.5° |
| O15 | C16 | C17 | 121.8° | 120.1° |
| O15 | C16 | C22 | 117.5° | 120.1° |
| C16 | C17 | C18 | 121.6° | 120.0° |
| C17 | C16 | C22 | 120.7° | 119.8° |
| C16 | C17 | H171 | 119.2° | 120.0° |
| C17 | C18 | C19 | 121.1° | 119.9° |
| C17 | C18 | C20 | 117.7° | 120.2° |
| C18 | C17 | H171 | 119.2° | 119.9° |
| C19 | C18 | C20 | 121.2° | 119.8° |
| C18 | C19 | H192 | 109.5° | 109.5° |
| C18 | C19 | H191 | 109.5° | 109.4° |
| C18 | C19 | H193 | 109.5° | 109.5° |
| C18 | C20 | C21 | 121.0° | 120.1° |
| C18 | C20 | H201 | 119.5° | 120.0° |
| C20 | C21 | C22 | 121.5° | 120.0° |
| C21 | C20 | H201 | 119.5° | 119.9° |
| C20 | C21 | H211 | 119.3° | 120.0° |
| C21 | C22 | N23 | 122.5° | 120.1° |
| C21 | C22 | C16 | 117.5° | 119.8° |
| C22 | C21 | H211 | 119.3° | 120.0° |
| C22 | N23 | C24 | 125.2° | 111.0° |
| N23 | C22 | C16 | 119.9° | 120.1° |
| C22 | N23 | C26 | 126.0° | 111.0° |
| N23 | C24 | C25 | 89.6° | 88.0° |
| C24 | N23 | C26 | 92.8° | 87.8° |
| N23 | C24 | H242 | 114.2° | 113.5° |
| N23 | C24 | H241 | 114.2° | 113.5° |
| C24 | C25 | C26 | 88.1° | 83.6° |
| C24 | C25 | C27 | 114.7° | 114.1° |
| C25 | C24 | H242 | 114.2° | 113.5° |
| C25 | C24 | H241 | 114.2° | 113.6° |
| C24 | C25 | H251 | 113.7° | 114.2° |
| C26 | C25 | C27 | 110.9° | 114.3° |
| C25 | C26 | N23 | 89.5° | 87.9° |
| C26 | C25 | H251 | 113.4° | 114.2° |
| C25 | C26 | H262 | 114.2° | 113.5° |
| C25 | C26 | H261 | 114.2° | 113.5° |
| C25 | C27 | O28 | 117.2° | 120.0° |
| C25 | C27 | O29 | 117.3° | 120.0° |
| C27 | C25 | H251 | 113.5° | 113.3° |
| O28 | C27 | O29 | 125.5° | 120.0° |
| C27 | O29 | H1 | 109.5° | 117.0° |
| N23 | C26 | H262 | 114.2° | 113.5° |
| N23 | C26 | H261 | 114.2° | 113.5° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H242 | C24 | H241 | 109.5° | 112.7° |
| H122 | C12 | H121 | 109.5° | 109.4° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.4° |
| H262 | C26 | H261 | 109.5° | 112.8° |
| H062 | N06 | H061 | 109.5° | 120.1° |
| H092 | N09 | H091 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 120.1° | 120.0° |
| C01 | C02 | C03 | H022 | 120.1° | 120.0° |
| C01 | C02 | C03 | N04 | 67.8° | 85.0° |
| C01 | C02 | C03 | C10 | 111.3° | 95.0° |
| 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 | 119.6° | 120.0° |
| C02 | C03 | N04 | C10 | 179.2° | 180.0° |
| C02 | C03 | N04 | C05 | 178.5° | 180.0° |
| C02 | C03 | C10 | C08 | 179.7° | 180.0° |
| C02 | C03 | C10 | O11 | 2.1° | 0.3° |
| C03 | C02 | C01 | H012 | 180.0° | 175.0° |
| C03 | C02 | C01 | H011 | 60.0° | 65.0° |
| C03 | C02 | C01 | H013 | 60.0° | 55.1° |
| C03 | C02 | H021 | H022 | 119.6° | 120.0° |
| C03 | N04 | C05 | N06 | 179.0° | 180.0° |
| C03 | N04 | C05 | N07 | 1.9° | 0.0° |
| N04 | C03 | C10 | C08 | 0.6° | 0.1° |
| N04 | C03 | C10 | O11 | 178.8° | 179.7° |
| N04 | C03 | C02 | H021 | 52.3° | 155.0° |
| N04 | C03 | C02 | H022 | 172.1° | 35.0° |
| N04 | C05 | N06 | N07 | 179.1° | 180.0° |
| N04 | C05 | N07 | C08 | 1.6° | 0.0° |
| C05 | N04 | C03 | C10 | 0.7° | 0.1° |
| N04 | C05 | N06 | H062 | 0.0° | 0.0° |
| N04 | C05 | N06 | H061 | 120.0° | 180.0° |
| N06 | C05 | N07 | C08 | 179.3° | 180.0° |
| C05 | N06 | H062 | H061 | 120.0° | 180.0° |
| C05 | N07 | C08 | N09 | 179.8° | 180.0° |
| C05 | N07 | C08 | C10 | 0.2° | 0.0° |
| N07 | C05 | N06 | H062 | 179.1° | 180.0° |
| N07 | C05 | N06 | H061 | 59.1° | 0.0° |
| N07 | C08 | N09 | C10 | 180.0° | 180.0° |
| N07 | C08 | C10 | O11 | 179.1° | 179.7° |
| N07 | C08 | C10 | C03 | 0.9° | 0.0° |
| N07 | C08 | N09 | H092 | 0.0° | 180.0° |
| N07 | C08 | N09 | H091 | 120.0° | 0.1° |
| N09 | C08 | C10 | O11 | 0.9° | 0.2° |
| N09 | C08 | C10 | C03 | 179.1° | 179.9° |
| C08 | N09 | H092 | H091 | 120.0° | 179.9° |
| C08 | C10 | O11 | C03 | 178.2° | 179.7° |
| C08 | C10 | O11 | C12 | 83.3° | 94.6° |
| C10 | C08 | N09 | H092 | 180.0° | 0.0° |
| C10 | C08 | N09 | H091 | 60.0° | 179.9° |
| C10 | O11 | C12 | C13 | 170.1° | 175.0° |
| C10 | O11 | C12 | H122 | 50.6° | 65.0° |
| C10 | O11 | C12 | H121 | 70.4° | 55.0° |
| O11 | C12 | C13 | H122 | 119.5° | 120.1° |
| O11 | C12 | C13 | H121 | 119.5° | 120.0° |
| O11 | C12 | C13 | C14 | 63.9° | 179.9° |
| C12 | O11 | C10 | C03 | 98.5° | 85.7° |
| O11 | C12 | C13 | H132 | 176.0° | 60.0° |
| O11 | C12 | C13 | H131 | 56.1° | 60.0° |
| O11 | C12 | H122 | H121 | 121.5° | 120.0° |
| C12 | C13 | C14 | H132 | 120.1° | 120.0° |
| C12 | C13 | C14 | H131 | 120.1° | 120.0° |
| C12 | C13 | C14 | O15 | 68.1° | 180.0° |
| C12 | C13 | H132 | H131 | 119.7° | 119.9° |
| C13 | C12 | H122 | H121 | 121.5° | 119.9° |
| C12 | C13 | C14 | H142 | 172.5° | 60.0° |
| C12 | C13 | C14 | H141 | 51.4° | 60.1° |
| C13 | C14 | O15 | H142 | 119.4° | 120.0° |
| C13 | C14 | O15 | H141 | 119.4° | 119.9° |
| C13 | C14 | O15 | C16 | 164.7° | 180.0° |
| C14 | C13 | H132 | H131 | 119.7° | 120.0° |
| C14 | C13 | C12 | H122 | 55.6° | 60.0° |
| C14 | C13 | C12 | H121 | 176.6° | 60.0° |
| C13 | C14 | H142 | H141 | 121.7° | 120.0° |
| C14 | O15 | C16 | C17 | 6.3° | 0.0° |
| C14 | O15 | C16 | C22 | 171.9° | 180.0° |
| O15 | C14 | C13 | H132 | 52.0° | 60.0° |
| O15 | C14 | C13 | H131 | 171.8° | 60.0° |
| O15 | C14 | H142 | H141 | 121.7° | 120.0° |
| O15 | C16 | C17 | C22 | 178.1° | 180.0° |
| O15 | C16 | C17 | C18 | 178.3° | 179.7° |
| O15 | C16 | C22 | C21 | 179.1° | 179.5° |
| O15 | C16 | C22 | N23 | 3.6° | 0.0° |
| O15 | C16 | C17 | H171 | 1.7° | 0.1° |
| C16 | O15 | C14 | H142 | 75.9° | 60.0° |
| C16 | O15 | C14 | H141 | 45.3° | 60.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 179.6° | 180.0° |
| C16 | C17 | C18 | C20 | 0.2° | 0.0° |
| C17 | C16 | C22 | C21 | 1.0° | 0.5° |
| C17 | C16 | C22 | N23 | 178.2° | 180.0° |
| C17 | C18 | C19 | C20 | 179.4° | 180.0° |
| C17 | C18 | C20 | C21 | 0.1° | 0.0° |
| C18 | C17 | C16 | C22 | 0.2° | 0.3° |
| C17 | C18 | C20 | H201 | 179.9° | 180.0° |
| C17 | C18 | C19 | H192 | 90.3° | 90.0° |
| C17 | C18 | C19 | H191 | 149.7° | 29.9° |
| C17 | C18 | C19 | H193 | 29.7° | 150.0° |
| C19 | C18 | C20 | C21 | 179.3° | 180.0° |
| C19 | C18 | C17 | H171 | 0.4° | 0.3° |
| C19 | C18 | C20 | H201 | 0.7° | 0.0° |
| C18 | C19 | H192 | H191 | 120.0° | 119.9° |
| C18 | C19 | H192 | H193 | 120.0° | 120.0° |
| C18 | C19 | H191 | H193 | 120.0° | 120.0° |
| C18 | C20 | C21 | H201 | 180.0° | 180.0° |
| C18 | C20 | C21 | C22 | 0.9° | 0.2° |
| C20 | C18 | C17 | H171 | 179.8° | 179.7° |
| C18 | C20 | C21 | H211 | 179.0° | 180.0° |
| C20 | C18 | C19 | H192 | 90.3° | 90.0° |
| C20 | C18 | C19 | H191 | 29.7° | 150.0° |
| C20 | C18 | C19 | H193 | 149.7° | 30.0° |
| C20 | C21 | C22 | H211 | 180.0° | 179.8° |
| C20 | C21 | C22 | N23 | 178.5° | 180.0° |
| C20 | C21 | C22 | C16 | 1.3° | 0.5° |
| C21 | C22 | N23 | C16 | 177.1° | 179.5° |
| C21 | C22 | N23 | C24 | 136.3° | 54.1° |
| C21 | C22 | N23 | C26 | 10.4° | 41.8° |
| C22 | C21 | C20 | H201 | 179.0° | 179.8° |
| C22 | N23 | C24 | C26 | 139.0° | 111.7° |
| C22 | N23 | C24 | C25 | 136.8° | 138.7° |
| C22 | N23 | C26 | C25 | 136.3° | 138.7° |
| N23 | C22 | C21 | H211 | 1.5° | 0.2° |
| C22 | N23 | C24 | H242 | 106.7° | 23.9° |
| C22 | N23 | C24 | H241 | 20.3° | 106.4° |
| C22 | N23 | C26 | H262 | 107.2° | 106.6° |
| C22 | N23 | C26 | H261 | 19.9° | 23.9° |
| N23 | C24 | C25 | H242 | 116.5° | 114.7° |
| N23 | C24 | C25 | H241 | 116.5° | 114.8° |
| N23 | C24 | C25 | C26 | 2.1° | 26.0° |
| N23 | C24 | C25 | C27 | 114.2° | 87.8° |
| C24 | N23 | C22 | C16 | 40.9° | 125.4° |
| N23 | C24 | H242 | H241 | 129.5° | 130.8° |
| N23 | C24 | C25 | H251 | 112.8° | 139.7° |
| C24 | N23 | C26 | H262 | 114.3° | 141.8° |
| C24 | N23 | C26 | H261 | 118.6° | 87.8° |
| C24 | C25 | C26 | C27 | 115.8° | 113.6° |
| C24 | C25 | C26 | H251 | 115.1° | 113.7° |
| C24 | C25 | C27 | H251 | 133.1° | 133.0° |
| C24 | C25 | C27 | O28 | 155.9° | 0.1° |
| C24 | C25 | C27 | O29 | 23.1° | 180.0° |
| C25 | C24 | H242 | H241 | 129.5° | 130.9° |
| C24 | C25 | C26 | H262 | 114.4° | 140.7° |
| C24 | C25 | C26 | H261 | 118.6° | 88.8° |
| C26 | C25 | C27 | H251 | 129.1° | 133.1° |
| C26 | C25 | C27 | O28 | 106.3° | 94.0° |
| C26 | C25 | C27 | O29 | 74.7° | 86.1° |
| C25 | C26 | N23 | H262 | 116.5° | 114.8° |
| C25 | C26 | N23 | H261 | 116.5° | 114.8° |
| C26 | C25 | C24 | H242 | 114.4° | 88.7° |
| C26 | C25 | C24 | H241 | 118.5° | 140.8° |
| C25 | C26 | H262 | H261 | 129.5° | 130.8° |
| C25 | C27 | O28 | O29 | 178.9° | 180.0° |
| C27 | C25 | C26 | N23 | 117.8° | 87.6° |
| C27 | C25 | C24 | H242 | 2.2° | 157.5° |
| C27 | C25 | C24 | H241 | 129.3° | 27.0° |
| C27 | C25 | C26 | H262 | 1.4° | 27.1° |
| C27 | C25 | C26 | H261 | 125.7° | 157.6° |
| C25 | C27 | O29 | H1 | 178.9° | 179.9° |
| O28 | C27 | C25 | H251 | 22.8° | 132.9° |
| O28 | C27 | O29 | H1 | 0.0° | 0.0° |
| O29 | C27 | C25 | H251 | 156.2° | 47.1° |
| C10 | C03 | C02 | H021 | 128.5° | 25.0° |
| C10 | C03 | C02 | H022 | 8.8° | 144.9° |
| C16 | C22 | N23 | C26 | 166.7° | 138.6° |
| C22 | C16 | C17 | H171 | 179.8° | 179.9° |
| C16 | C22 | C21 | H211 | 178.6° | 179.7° |
| C26 | N23 | C24 | H242 | 114.3° | 87.8° |
| C26 | N23 | C24 | H241 | 118.6° | 141.9° |
| N23 | C26 | C25 | H251 | 113.0° | 139.7° |
| N23 | C26 | H262 | H261 | 129.5° | 130.8° |
| H132 | C13 | C12 | H122 | 64.6° | 60.1° |
| H132 | C13 | C12 | H121 | 56.5° | 180.0° |
| H132 | C13 | C14 | H142 | 67.4° | 180.0° |
| H132 | C13 | C14 | H141 | 171.5° | 60.0° |
| H131 | C13 | C12 | H122 | 175.6° | 180.0° |
| H131 | C13 | C12 | H121 | 63.3° | 60.0° |
| H131 | C13 | C14 | H142 | 52.4° | 60.0° |
| H131 | C13 | C14 | H141 | 68.7° | 180.0° |
| H201 | C20 | C21 | H211 | 1.0° | 0.0° |
| H242 | C24 | C25 | H251 | 130.7° | 25.0° |
| H241 | C24 | C25 | H251 | 3.7° | 105.5° |
| H192 | C19 | H191 | H193 | 120.0° | 120.0° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 59.9° | 65.0° |
| H012 | C01 | C02 | H022 | 59.9° | 54.9° |
| H011 | C01 | C02 | H021 | 60.1° | 55.0° |
| H011 | C01 | C02 | H022 | 179.9° | 175.0° |
| H013 | C01 | C02 | H021 | 179.9° | 175.1° |
| H013 | C01 | C02 | H022 | 60.1° | 65.0° |
| H251 | C25 | C26 | H262 | 130.5° | 105.6° |
| H251 | C25 | C26 | H261 | 3.4° | 24.9° |
