XQS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C20 | doub | 1.21Å | 1.26Å | |
| C20 | O05 | sing | 1.34Å | 1.26Å | |
| C20 | C17 | sing | 1.51Å | 1.52Å | |
| C12 | C10 | sing | 1.53Å | 1.51Å | |
| C12 | C14 | sing | 1.53Å | 1.49Å | |
| C17 | O01 | sing | 1.43Å | 1.41Å | |
| C10 | O01 | sing | 1.43Å | 1.39Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C14 | N06 | sing | 1.47Å | 1.38Å | |
| O04 | C19 | doub | 1.22Å | 1.21Å | |
| C11 | C13 | sing | 1.53Å | 1.52Å | |
| N06 | C13 | sing | 1.47Å | 1.40Å | |
| N06 | C15 | sing | 1.35Å | 1.44Å | |
| C19 | C21 | sing | 1.48Å | 1.51Å | |
| C19 | N07 | sing | 1.35Å | 1.42Å | |
| C16 | N07 | sing | 1.46Å | 1.41Å | |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C16 | C18 | sing | 1.53Å | 1.51Å | |
| C21 | C23 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.38Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | O02 | doub | 1.21Å | 1.21Å | |
| C22 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
| N09 | C27 | doub | 1.30Å | 1.30Å | |
| C25 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C26 | sing | 1.40Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.48Å | 1.50Å | |
| C27 | N08 | sing | 1.38Å | 1.42Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| O05 | H1 | sing | 0.97Å | 0.95Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N08 | H082 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C20 | O05 | 120.2° | 119.9° |
| O03 | C20 | C17 | 119.0° | 120.0° |
| O05 | C20 | C17 | 120.8° | 120.0° |
| C20 | O05 | H1 | 109.5° | 117.0° |
| C20 | C17 | O01 | 111.6° | 109.4° |
| C20 | C17 | H171 | 108.9° | 109.5° |
| C20 | C17 | H172 | 108.9° | 109.5° |
| C10 | C12 | C14 | 112.2° | 109.3° |
| C12 | C10 | O01 | 110.2° | 109.5° |
| C12 | C10 | C11 | 108.0° | 109.6° |
| C12 | C10 | H101 | 109.1° | 109.5° |
| C10 | C12 | H121 | 108.8° | 109.5° |
| C10 | C12 | H122 | 108.8° | 109.5° |
| C12 | C14 | N06 | 113.8° | 108.8° |
| C14 | C12 | H121 | 108.8° | 109.5° |
| C14 | C12 | H122 | 108.8° | 109.5° |
| C12 | C14 | H141 | 108.4° | 109.6° |
| C12 | C14 | H142 | 108.4° | 109.6° |
| C17 | O01 | C10 | 117.9° | 114.0° |
| O01 | C17 | H171 | 108.9° | 109.5° |
| O01 | C17 | H172 | 108.9° | 109.5° |
| O01 | C10 | C11 | 109.7° | 109.5° |
| O01 | C10 | H101 | 110.9° | 109.4° |
| C10 | C11 | C13 | 109.6° | 109.3° |
| C11 | C10 | H101 | 108.8° | 109.4° |
| C10 | C11 | H111 | 109.4° | 109.5° |
| C10 | C11 | H112 | 109.4° | 109.4° |
| C14 | N06 | C13 | 120.7° | 118.8° |
| C14 | N06 | C15 | 120.3° | 120.6° |
| N06 | C14 | H141 | 108.4° | 109.6° |
| N06 | C14 | H142 | 108.4° | 109.6° |
| O04 | C19 | C21 | 121.2° | 120.0° |
| O04 | C19 | N07 | 121.5° | 120.0° |
| C11 | C13 | N06 | 112.9° | 108.8° |
| C13 | C11 | H111 | 109.5° | 109.5° |
| C13 | C11 | H112 | 109.4° | 109.5° |
| C11 | C13 | H131 | 108.6° | 109.6° |
| C11 | C13 | H132 | 108.6° | 109.6° |
| C13 | N06 | C15 | 118.9° | 120.6° |
| N06 | C13 | H131 | 108.6° | 109.6° |
| N06 | C13 | H132 | 108.6° | 109.7° |
| N06 | C15 | C16 | 120.6° | 120.0° |
| N06 | C15 | O02 | 121.1° | 120.0° |
| C21 | C19 | N07 | 117.2° | 120.0° |
| C19 | C21 | C23 | 123.6° | 120.0° |
| C19 | C21 | C22 | 115.9° | 120.0° |
| C19 | N07 | C16 | 121.3° | 120.0° |
| C19 | N07 | H071 | 119.4° | 120.0° |
| N07 | C16 | C15 | 114.6° | 109.5° |
| N07 | C16 | C18 | 108.2° | 109.5° |
| N07 | C16 | H161 | 109.3° | 109.5° |
| C16 | N07 | H071 | 119.3° | 120.0° |
| C15 | C16 | C18 | 108.6° | 109.4° |
| C16 | C15 | O02 | 118.4° | 120.0° |
| C15 | C16 | H161 | 108.0° | 109.5° |
| C18 | C16 | H161 | 108.0° | 109.4° |
| C16 | C18 | H182 | 109.5° | 109.5° |
| C16 | C18 | H181 | 109.5° | 109.5° |
| C16 | C18 | H183 | 109.5° | 109.5° |
| C23 | C21 | C22 | 120.4° | 120.0° |
| C21 | C23 | C25 | 119.3° | 120.0° |
| C21 | C23 | H231 | 120.4° | 120.0° |
| C21 | C22 | C24 | 120.3° | 120.0° |
| C21 | C22 | H221 | 119.9° | 120.0° |
| C23 | C25 | C26 | 119.6° | 120.0° |
| C25 | C23 | H231 | 120.3° | 120.0° |
| C23 | C25 | H251 | 120.2° | 120.0° |
| C22 | C24 | C26 | 119.7° | 120.0° |
| C24 | C22 | H221 | 119.9° | 120.1° |
| C22 | C24 | H241 | 120.1° | 120.0° |
| N09 | C27 | C26 | 116.0° | 120.0° |
| N09 | C27 | N08 | 122.0° | 120.0° |
| C27 | N09 | H091 | 112.0° | 120.0° |
| C25 | C26 | C24 | 120.6° | 120.0° |
| C25 | C26 | C27 | 123.3° | 120.0° |
| C26 | C25 | H251 | 120.2° | 120.0° |
| C24 | C26 | C27 | 116.1° | 120.0° |
| C26 | C24 | H241 | 120.2° | 120.0° |
| C26 | C27 | N08 | 122.1° | 120.0° |
| C27 | N08 | H081 | 120.0° | 119.9° |
| C27 | N08 | H082 | 120.0° | 120.0° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.6° |
| H141 | C14 | H142 | 109.5° | 109.7° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.4° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.4° |
| H181 | C18 | H183 | 109.5° | 109.4° |
| H081 | N08 | H082 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C20 | O05 | C17 | 179.6° | 180.0° |
| O03 | C20 | C17 | O01 | 172.7° | 0.0° |
| O03 | C20 | C17 | H171 | 67.0° | 120.0° |
| O03 | C20 | C17 | H172 | 52.4° | 120.0° |
| O03 | C20 | O05 | H1 | 0.0° | 0.1° |
| O05 | C20 | C17 | O01 | 7.7° | 180.0° |
| O05 | C20 | C17 | H171 | 112.6° | 60.0° |
| O05 | C20 | C17 | H172 | 128.0° | 60.0° |
| C20 | C17 | O01 | H171 | 120.3° | 120.0° |
| C20 | C17 | O01 | H172 | 120.3° | 120.0° |
| C20 | C17 | O01 | C10 | 68.4° | 180.0° |
| C20 | C17 | H171 | H172 | 119.1° | 120.0° |
| C17 | C20 | O05 | H1 | 179.5° | 180.0° |
| C10 | C12 | C14 | H121 | 120.4° | 119.9° |
| C10 | C12 | C14 | H122 | 120.4° | 120.0° |
| C12 | C10 | O01 | C17 | 70.0° | 89.9° |
| C12 | C10 | O01 | C11 | 118.8° | 120.1° |
| C12 | C10 | O01 | H101 | 121.0° | 120.0° |
| C12 | C10 | C11 | H101 | 118.3° | 120.0° |
| C10 | C12 | C14 | N06 | 47.8° | 54.6° |
| C12 | C10 | C11 | C13 | 56.6° | 61.3° |
| C12 | C10 | C11 | H111 | 63.4° | 178.7° |
| C12 | C10 | C11 | H112 | 176.6° | 58.6° |
| C10 | C12 | H121 | H122 | 118.7° | 120.1° |
| C10 | C12 | C14 | H141 | 72.9° | 174.4° |
| C10 | C12 | C14 | H142 | 168.4° | 65.1° |
| C14 | C12 | C10 | O01 | 64.2° | 178.6° |
| C14 | C12 | C10 | C11 | 55.6° | 61.3° |
| C12 | C14 | N06 | H141 | 120.7° | 119.8° |
| C12 | C14 | N06 | H142 | 120.6° | 119.7° |
| C12 | C14 | N06 | C13 | 42.9° | 53.6° |
| C12 | C14 | N06 | C15 | 139.0° | 126.5° |
| C14 | C12 | C10 | H101 | 173.7° | 58.7° |
| C14 | C12 | H121 | H122 | 118.8° | 120.1° |
| C12 | C14 | H141 | H142 | 118.0° | 120.4° |
| C17 | O01 | C10 | C11 | 171.2° | 150.0° |
| C17 | O01 | C10 | H101 | 51.0° | 30.1° |
| O01 | C17 | H171 | H172 | 119.0° | 120.0° |
| O01 | C10 | C11 | H101 | 121.5° | 119.9° |
| O01 | C10 | C11 | C13 | 63.6° | 178.6° |
| O01 | C10 | C11 | H111 | 176.4° | 58.6° |
| O01 | C10 | C11 | H112 | 56.4° | 61.4° |
| O01 | C10 | C12 | H121 | 56.2° | 61.5° |
| O01 | C10 | C12 | H122 | 175.4° | 58.6° |
| C10 | O01 | C17 | H171 | 171.3° | 60.0° |
| C10 | O01 | C17 | H172 | 51.9° | 60.0° |
| C10 | C11 | C13 | H111 | 120.0° | 120.0° |
| C10 | C11 | C13 | H112 | 120.0° | 119.9° |
| C10 | C11 | C13 | N06 | 50.7° | 54.6° |
| C10 | C11 | H111 | H112 | 119.9° | 120.0° |
| C11 | C10 | C12 | H121 | 176.0° | 58.6° |
| C11 | C10 | C12 | H122 | 64.8° | 178.7° |
| C10 | C11 | C13 | H131 | 171.2° | 65.2° |
| C10 | C11 | C13 | H132 | 69.8° | 174.6° |
| C14 | N06 | C13 | C11 | 45.0° | 53.6° |
| C14 | N06 | C13 | C15 | 178.2° | 179.9° |
| C14 | N06 | C15 | C16 | 0.7° | 174.8° |
| C14 | N06 | C15 | O02 | 179.6° | 5.1° |
| N06 | C14 | C12 | H121 | 168.2° | 65.4° |
| N06 | C14 | C12 | H122 | 72.6° | 174.6° |
| C14 | N06 | C13 | H131 | 165.5° | 66.2° |
| C14 | N06 | C13 | H132 | 75.6° | 173.5° |
| N06 | C14 | H141 | H142 | 118.0° | 120.3° |
| O04 | C19 | C21 | N07 | 177.8° | 179.9° |
| O04 | C19 | N07 | C16 | 1.2° | 0.1° |
| O04 | C19 | C21 | C23 | 28.8° | 0.0° |
| O04 | C19 | C21 | C22 | 148.7° | 180.0° |
| O04 | C19 | N07 | H071 | 178.8° | 179.9° |
| C11 | C13 | N06 | H131 | 120.5° | 119.8° |
| C11 | C13 | N06 | H132 | 120.5° | 119.9° |
| C11 | C13 | N06 | C15 | 136.9° | 126.5° |
| C13 | C11 | C10 | H101 | 174.9° | 58.7° |
| C13 | C11 | H111 | H112 | 120.0° | 120.1° |
| C11 | C13 | H131 | H132 | 118.5° | 120.3° |
| C13 | N06 | C15 | C16 | 178.8° | 5.3° |
| C13 | N06 | C15 | O02 | 1.4° | 174.8° |
| N06 | C13 | C11 | H111 | 69.3° | 174.6° |
| N06 | C13 | C11 | H112 | 170.7° | 65.3° |
| N06 | C13 | H131 | H132 | 118.4° | 120.4° |
| C13 | N06 | C14 | H141 | 77.8° | 173.4° |
| C13 | N06 | C14 | H142 | 163.5° | 66.1° |
| N06 | C15 | C16 | N07 | 155.3° | 157.0° |
| N06 | C15 | C16 | O02 | 179.8° | 179.9° |
| N06 | C15 | C16 | C18 | 83.6° | 83.0° |
| C15 | N06 | C13 | H131 | 16.4° | 113.7° |
| C15 | N06 | C13 | H132 | 102.6° | 6.6° |
| C15 | N06 | C14 | H141 | 100.4° | 6.7° |
| C15 | N06 | C14 | H142 | 18.4° | 113.8° |
| N06 | C15 | C16 | H161 | 33.3° | 36.9° |
| C21 | C19 | N07 | C16 | 176.6° | 180.0° |
| C19 | C21 | C23 | C22 | 177.4° | 180.0° |
| C19 | C21 | C23 | C25 | 178.6° | 179.4° |
| C19 | C21 | C22 | C24 | 179.0° | 180.0° |
| C19 | C21 | C22 | H221 | 1.0° | 0.3° |
| C19 | C21 | C23 | H231 | 1.5° | 0.3° |
| C21 | C19 | N07 | H071 | 3.4° | 0.1° |
| C19 | N07 | C16 | H071 | 180.0° | 179.9° |
| C19 | N07 | C16 | C15 | 63.9° | 155.0° |
| C19 | N07 | C16 | C18 | 174.7° | 85.1° |
| N07 | C19 | C21 | C23 | 153.3° | 180.0° |
| N07 | C19 | C21 | C22 | 29.1° | 0.0° |
| C19 | N07 | C16 | H161 | 57.4° | 34.9° |
| N07 | C16 | C15 | C18 | 121.2° | 120.0° |
| N07 | C16 | C15 | H161 | 122.0° | 120.1° |
| N07 | C16 | C18 | H161 | 118.2° | 120.0° |
| N07 | C16 | C15 | O02 | 24.5° | 22.9° |
| N07 | C16 | C18 | H182 | 180.0° | 62.5° |
| N07 | C16 | C18 | H181 | 60.0° | 177.4° |
| N07 | C16 | C18 | H183 | 60.0° | 57.4° |
| C15 | C16 | C18 | H161 | 116.8° | 120.0° |
| C15 | C16 | C18 | H182 | 55.0° | 57.5° |
| C15 | C16 | C18 | H181 | 175.0° | 62.6° |
| C15 | C16 | C18 | H183 | 65.0° | 177.4° |
| C15 | C16 | N07 | H071 | 116.1° | 24.9° |
| C18 | C16 | C15 | O02 | 96.6° | 97.1° |
| C16 | C18 | H182 | H181 | 120.0° | 120.1° |
| C16 | C18 | H182 | H183 | 120.0° | 120.0° |
| C16 | C18 | H181 | H183 | 120.0° | 120.0° |
| C18 | C16 | N07 | H071 | 5.3° | 95.1° |
| C21 | C23 | C25 | H231 | 180.0° | 179.2° |
| C23 | C21 | C22 | C24 | 1.4° | 0.1° |
| C21 | C23 | C25 | C26 | 0.0° | 0.8° |
| C23 | C21 | C22 | H221 | 178.6° | 179.7° |
| C21 | C23 | C25 | H251 | 180.0° | 180.0° |
| C22 | C21 | C23 | C25 | 1.1° | 0.6° |
| C21 | C22 | C24 | H221 | 180.0° | 179.8° |
| C21 | C22 | C24 | C26 | 0.5° | 0.2° |
| C22 | C21 | C23 | H231 | 178.9° | 179.7° |
| C21 | C22 | C24 | H241 | 179.5° | 179.8° |
| C23 | C25 | C26 | H251 | 180.0° | 179.1° |
| C23 | C25 | C26 | C24 | 0.9° | 0.6° |
| C23 | C25 | C26 | C27 | 179.3° | 179.4° |
| O02 | C15 | C16 | H161 | 146.5° | 143.0° |
| C22 | C24 | C26 | C25 | 0.6° | 0.0° |
| C22 | C24 | C26 | H241 | 180.0° | 180.0° |
| C22 | C24 | C26 | C27 | 179.1° | 180.0° |
| N09 | C27 | C26 | C25 | 130.8° | 179.9° |
| N09 | C27 | C26 | C24 | 47.7° | 0.1° |
| N09 | C27 | C26 | N08 | 179.1° | 179.9° |
| N09 | C27 | N08 | H081 | 179.1° | 179.9° |
| N09 | C27 | N08 | H082 | 0.9° | 0.0° |
| C25 | C26 | C24 | C27 | 178.5° | 180.0° |
| C25 | C26 | C27 | N08 | 50.1° | 0.0° |
| C26 | C25 | C23 | H231 | 180.0° | 180.0° |
| C25 | C26 | C24 | H241 | 179.4° | 180.0° |
| C24 | C26 | C27 | N08 | 131.4° | 180.0° |
| C26 | C24 | C22 | H221 | 179.5° | 180.0° |
| C24 | C26 | C25 | H251 | 179.1° | 179.7° |
| C27 | C26 | C24 | H241 | 0.9° | 0.0° |
| C26 | C27 | N08 | H081 | 0.0° | 0.0° |
| C26 | C27 | N09 | H091 | 179.2° | 180.0° |
| C27 | C26 | C25 | H251 | 0.7° | 0.3° |
| C26 | C27 | N08 | H082 | 180.0° | 179.9° |
| C27 | N08 | H081 | H082 | 180.0° | 179.9° |
| N08 | C27 | N09 | H091 | 0.0° | 0.1° |
| H101 | C10 | C11 | H111 | 54.9° | 61.3° |
| H101 | C10 | C11 | H112 | 65.1° | 178.7° |
| H101 | C10 | C12 | H121 | 65.9° | 178.6° |
| H101 | C10 | C12 | H122 | 53.3° | 61.3° |
| H111 | C11 | C13 | H131 | 51.2° | 54.8° |
| H111 | C11 | C13 | H132 | 170.1° | 65.5° |
| H112 | C11 | C13 | H131 | 68.8° | 174.9° |
| H112 | C11 | C13 | H132 | 50.2° | 54.7° |
| H121 | C12 | C14 | H141 | 47.6° | 54.5° |
| H121 | C12 | C14 | H142 | 71.1° | 174.9° |
| H122 | C12 | C14 | H141 | 166.7° | 65.6° |
| H122 | C12 | C14 | H142 | 48.0° | 54.8° |
| H161 | C16 | C18 | H182 | 61.8° | 177.5° |
| H161 | C16 | C18 | H181 | 58.2° | 57.4° |
| H161 | C16 | C18 | H183 | 178.2° | 62.6° |
| H161 | C16 | N07 | H071 | 122.6° | 145.0° |
| H182 | C18 | H181 | H183 | 120.0° | 120.0° |
| H221 | C22 | C24 | H241 | 0.5° | 0.0° |
| H231 | C23 | C25 | H251 | 0.0° | 0.9° |
