LUW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
C10 | C11 | doub | 1.35Å | 1.37Å | Aromatic |
C09 | N08 | doub | 1.31Å | 1.34Å | Aromatic |
C11 | N07 | sing | 1.36Å | 1.31Å | Aromatic |
N08 | N07 | sing | 1.40Å | 1.38Å | Aromatic |
N07 | C06 | sing | 1.39Å | 1.45Å | |
C06 | N12 | doub | 1.32Å | 1.32Å | Aromatic |
C06 | N05 | sing | 1.33Å | 1.31Å | Aromatic |
N12 | C13 | sing | 1.33Å | 1.32Å | Aromatic |
N05 | C04 | doub | 1.32Å | 1.32Å | Aromatic |
C13 | O14 | sing | 1.35Å | 1.39Å | |
C13 | C03 | doub | 1.41Å | 1.39Å | Aromatic |
C04 | C03 | sing | 1.40Å | 1.38Å | Aromatic |
C03 | C02 | sing | 1.47Å | 1.52Å | |
C02 | N15 | sing | 1.35Å | 1.43Å | |
C02 | O01 | doub | 1.22Å | 1.18Å | |
N15 | C16 | sing | 1.47Å | 1.45Å | |
C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
C16 | C17 | sing | 1.51Å | 1.51Å | |
C21 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
C22 | O23 | sing | 1.36Å | 1.40Å | |
C22 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
O23 | C24 | sing | 1.36Å | 1.40Å | |
C24 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
C24 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
C28 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
C04 | H041 | sing | 1.08Å | 1.08Å | |
C09 | H091 | sing | 1.08Å | 1.08Å | |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C11 | H111 | sing | 1.08Å | 1.08Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C16 | H161 | 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 | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C25 | H251 | sing | 1.08Å | 1.08Å | |
C26 | H261 | sing | 1.08Å | 1.08Å | |
C27 | H271 | sing | 1.08Å | 1.08Å | |
C28 | H281 | sing | 1.08Å | 1.08Å | |
C29 | H291 | sing | 1.08Å | 1.08Å | |
N15 | H151 | sing | 0.97Å | 1.00Å | |
O14 | H141 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C09 | C10 | C11 | 108.0° | 108.0° |
C10 | C09 | N08 | 107.3° | 108.4° |
C10 | C09 | H091 | 126.3° | 125.8° |
C09 | C10 | H101 | 126.0° | 126.0° |
C10 | C11 | N07 | 106.7° | 107.6° |
C11 | C10 | H101 | 126.0° | 126.0° |
C10 | C11 | H111 | 126.6° | 126.3° |
C09 | N08 | N07 | 107.0° | 108.3° |
N08 | C09 | H091 | 126.3° | 125.8° |
C11 | N07 | N08 | 110.9° | 107.7° |
C11 | N07 | C06 | 124.8° | 126.1° |
N07 | C11 | H111 | 126.6° | 126.1° |
N08 | N07 | C06 | 124.2° | 126.1° |
N07 | C06 | N12 | 119.4° | 118.9° |
N07 | C06 | N05 | 118.7° | 119.0° |
N12 | C06 | N05 | 121.9° | 122.1° |
C06 | N12 | C13 | 119.6° | 120.8° |
C06 | N05 | C04 | 121.2° | 121.1° |
N12 | C13 | O14 | 120.1° | 120.6° |
N12 | C13 | C03 | 120.5° | 118.8° |
N05 | C04 | C03 | 119.7° | 119.0° |
N05 | C04 | H041 | 120.2° | 120.4° |
O14 | C13 | C03 | 119.4° | 120.6° |
C13 | O14 | H141 | 109.5° | 114.0° |
C13 | C03 | C04 | 117.0° | 118.2° |
C13 | C03 | C02 | 121.5° | 120.9° |
C04 | C03 | C02 | 121.4° | 120.9° |
C03 | C04 | H041 | 120.1° | 120.5° |
C03 | C02 | N15 | 120.5° | 120.0° |
C03 | C02 | O01 | 120.6° | 120.0° |
N15 | C02 | O01 | 118.9° | 120.0° |
C02 | N15 | C16 | 118.3° | 120.0° |
C02 | N15 | H151 | 120.8° | 120.0° |
N15 | C16 | C17 | 114.1° | 109.5° |
N15 | C16 | H162 | 108.3° | 109.5° |
N15 | C16 | H161 | 108.3° | 109.5° |
C16 | N15 | H151 | 120.8° | 120.0° |
C21 | C20 | C17 | 119.0° | 120.1° |
C20 | C21 | C22 | 120.1° | 119.9° |
C21 | C20 | H201 | 120.5° | 119.9° |
C20 | C21 | H211 | 120.0° | 120.0° |
C20 | C17 | C16 | 120.8° | 120.0° |
C20 | C17 | C18 | 121.3° | 120.1° |
C17 | C20 | H201 | 120.5° | 120.0° |
C16 | C17 | C18 | 117.8° | 119.9° |
C17 | C16 | H162 | 108.3° | 109.5° |
C17 | C16 | H161 | 108.3° | 109.5° |
C21 | C22 | O23 | 118.3° | 120.1° |
C21 | C22 | C19 | 120.3° | 119.9° |
C22 | C21 | H211 | 120.0° | 120.0° |
C17 | C18 | C19 | 119.3° | 120.0° |
C17 | C18 | H181 | 120.4° | 120.0° |
O23 | C22 | C19 | 121.5° | 120.1° |
C22 | O23 | C24 | 114.3° | 118.0° |
C22 | C19 | C18 | 120.0° | 120.0° |
C22 | C19 | H191 | 120.0° | 120.0° |
C19 | C18 | H181 | 120.3° | 120.0° |
C18 | C19 | H191 | 120.0° | 120.0° |
O23 | C24 | C25 | 118.5° | 120.0° |
O23 | C24 | C29 | 121.2° | 120.1° |
C25 | C24 | C29 | 120.3° | 119.9° |
C24 | C25 | C26 | 120.0° | 119.9° |
C24 | C25 | H251 | 120.0° | 120.0° |
C24 | C29 | C28 | 119.8° | 119.9° |
C24 | C29 | H291 | 120.1° | 120.0° |
C25 | C26 | C27 | 120.0° | 120.1° |
C26 | C25 | H251 | 120.0° | 120.1° |
C25 | C26 | H261 | 120.0° | 120.0° |
C29 | C28 | C27 | 119.7° | 120.1° |
C29 | C28 | H281 | 120.1° | 119.9° |
C28 | C29 | H291 | 120.1° | 120.1° |
C26 | C27 | C28 | 120.2° | 120.1° |
C27 | C26 | H261 | 120.0° | 119.9° |
C26 | C27 | H271 | 119.9° | 120.0° |
C28 | C27 | H271 | 119.9° | 120.0° |
C27 | C28 | H281 | 120.2° | 120.0° |
H162 | C16 | H161 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C09 | C10 | C11 | H101 | 180.0° | 179.9° |
C10 | C09 | N08 | H091 | 180.0° | 179.7° |
C09 | C10 | C11 | N07 | 0.1° | 0.0° |
C10 | C09 | N08 | N07 | 0.2° | 0.0° |
C09 | C10 | C11 | H111 | 179.9° | 180.0° |
C11 | C10 | C09 | N08 | 0.2° | 0.0° |
C10 | C11 | N07 | H111 | 180.0° | 179.9° |
C10 | C11 | N07 | N08 | 0.1° | 0.1° |
C10 | C11 | N07 | C06 | 179.9° | 180.0° |
C11 | C10 | C09 | H091 | 179.8° | 179.7° |
C09 | N08 | N07 | C11 | 0.2° | 0.1° |
C09 | N08 | N07 | C06 | 180.0° | 180.0° |
N08 | C09 | C10 | H101 | 179.8° | 179.9° |
C11 | N07 | N08 | C06 | 179.8° | 179.9° |
C11 | N07 | C06 | N12 | 6.1° | 180.0° |
C11 | N07 | C06 | N05 | 174.3° | 0.3° |
N07 | C11 | C10 | H101 | 179.9° | 180.0° |
N08 | N07 | C06 | N12 | 174.2° | 0.0° |
N08 | N07 | C06 | N05 | 5.5° | 179.7° |
N07 | N08 | C09 | H091 | 179.8° | 179.7° |
N08 | N07 | C11 | H111 | 179.9° | 180.0° |
N07 | C06 | N12 | N05 | 179.7° | 179.7° |
N07 | C06 | N12 | C13 | 179.6° | 179.9° |
N07 | C06 | N05 | C04 | 179.7° | 179.9° |
C06 | N07 | C11 | H111 | 0.1° | 0.1° |
N12 | C06 | N05 | C04 | 0.7° | 0.2° |
C06 | N12 | C13 | O14 | 180.0° | 180.0° |
C06 | N12 | C13 | C03 | 1.4° | 0.1° |
N05 | C06 | N12 | C13 | 0.7° | 0.2° |
C06 | N05 | C04 | C03 | 1.4° | 0.0° |
C06 | N05 | C04 | H041 | 178.6° | 179.9° |
N12 | C13 | O14 | C03 | 178.5° | 180.0° |
N12 | C13 | C03 | C04 | 2.1° | 0.3° |
N12 | C13 | C03 | C02 | 178.5° | 180.0° |
N12 | C13 | O14 | H141 | 0.0° | 90.0° |
N05 | C04 | C03 | C13 | 2.0° | 0.3° |
N05 | C04 | C03 | H041 | 180.0° | 179.9° |
N05 | C04 | C03 | C02 | 178.4° | 180.0° |
O14 | C13 | C03 | C04 | 179.4° | 179.7° |
O14 | C13 | C03 | C02 | 3.0° | 0.0° |
C13 | C03 | C04 | C02 | 176.4° | 179.7° |
C13 | C03 | C02 | N15 | 8.7° | 179.7° |
C13 | C03 | C02 | O01 | 169.4° | 0.6° |
C13 | C03 | C04 | H041 | 178.0° | 179.8° |
C03 | C13 | O14 | H141 | 178.5° | 90.0° |
C04 | C03 | C02 | N15 | 175.1° | 0.0° |
C04 | C03 | C02 | O01 | 6.8° | 179.7° |
C03 | C02 | N15 | O01 | 178.1° | 179.7° |
C03 | C02 | N15 | C16 | 176.9° | 179.8° |
C02 | C03 | C04 | H041 | 1.6° | 0.1° |
C03 | C02 | N15 | H151 | 3.1° | 0.3° |
C02 | N15 | C16 | H151 | 180.0° | 180.0° |
C02 | N15 | C16 | C17 | 84.4° | 180.0° |
C02 | N15 | C16 | H162 | 36.2° | 60.0° |
C02 | N15 | C16 | H161 | 154.8° | 60.0° |
O01 | C02 | N15 | C16 | 1.2° | 0.0° |
O01 | C02 | N15 | H151 | 178.8° | 180.0° |
N15 | C16 | C17 | C20 | 6.7° | 90.3° |
N15 | C16 | C17 | H162 | 120.7° | 120.0° |
N15 | C16 | C17 | H161 | 120.7° | 120.0° |
N15 | C16 | C17 | C18 | 173.5° | 90.1° |
N15 | C16 | H162 | H161 | 117.9° | 120.0° |
C21 | C20 | C17 | H201 | 180.0° | 179.9° |
C21 | C20 | C17 | C16 | 179.8° | 180.0° |
C20 | C21 | C22 | H211 | 180.0° | 180.0° |
C21 | C20 | C17 | C18 | 0.1° | 0.4° |
C20 | C21 | C22 | O23 | 179.1° | 180.0° |
C20 | C21 | C22 | C19 | 0.6° | 0.3° |
C20 | C17 | C16 | C18 | 179.8° | 179.6° |
C17 | C20 | C21 | C22 | 0.2° | 0.1° |
C20 | C17 | C18 | C19 | 0.3° | 0.4° |
C20 | C17 | C16 | H162 | 114.0° | 29.7° |
C20 | C17 | C16 | H161 | 127.4° | 149.6° |
C20 | C17 | C18 | H181 | 179.7° | 179.7° |
C17 | C20 | C21 | H211 | 179.8° | 180.0° |
C16 | C17 | C18 | C19 | 179.9° | 180.0° |
C17 | C16 | H162 | H161 | 117.9° | 120.0° |
C16 | C17 | C18 | H181 | 0.1° | 0.1° |
C16 | C17 | C20 | H201 | 0.2° | 0.1° |
C17 | C16 | N15 | H151 | 95.5° | 0.0° |
C21 | C22 | O23 | C19 | 178.5° | 179.7° |
C21 | C22 | C19 | C18 | 0.8° | 0.3° |
C21 | C22 | O23 | C24 | 148.9° | 0.6° |
C21 | C22 | C19 | H191 | 179.2° | 179.7° |
C22 | C21 | C20 | H201 | 179.8° | 180.0° |
C17 | C18 | C19 | C22 | 0.7° | 0.0° |
C17 | C18 | C19 | H181 | 180.0° | 179.9° |
C18 | C17 | C16 | H162 | 65.8° | 150.0° |
C18 | C17 | C16 | H161 | 52.8° | 30.0° |
C17 | C18 | C19 | H191 | 179.3° | 180.0° |
C18 | C17 | C20 | H201 | 180.0° | 179.7° |
O23 | C22 | C19 | C18 | 179.3° | 180.0° |
C22 | O23 | C24 | C25 | 124.6° | 90.0° |
C22 | O23 | C24 | C29 | 56.6° | 90.3° |
O23 | C22 | C19 | H191 | 0.7° | 0.0° |
O23 | C22 | C21 | H211 | 0.9° | 0.0° |
C22 | C19 | C18 | H191 | 180.0° | 180.0° |
C19 | C22 | O23 | C24 | 32.6° | 179.7° |
C22 | C19 | C18 | H181 | 179.3° | 179.9° |
C19 | C22 | C21 | H211 | 179.4° | 179.7° |
O23 | C24 | C25 | C29 | 178.8° | 179.7° |
O23 | C24 | C25 | C26 | 179.3° | 179.7° |
O23 | C24 | C29 | C28 | 179.5° | 179.8° |
O23 | C24 | C25 | H251 | 0.7° | 0.3° |
O23 | C24 | C29 | H291 | 0.5° | 0.3° |
C24 | C25 | C26 | H251 | 180.0° | 180.0° |
C25 | C24 | C29 | C28 | 0.7° | 0.0° |
C24 | C25 | C26 | C27 | 0.1° | 0.1° |
C24 | C25 | C26 | H261 | 179.9° | 180.0° |
C25 | C24 | C29 | H291 | 179.3° | 180.0° |
C29 | C24 | C25 | C26 | 0.5° | 0.0° |
C24 | C29 | C28 | H291 | 180.0° | 179.9° |
C24 | C29 | C28 | C27 | 0.6° | 0.1° |
C29 | C24 | C25 | H251 | 179.6° | 180.0° |
C24 | C29 | C28 | H281 | 179.4° | 180.0° |
C25 | C26 | C27 | H261 | 180.0° | 179.9° |
C25 | C26 | C27 | C28 | 0.0° | 0.0° |
C25 | C26 | C27 | H271 | 179.9° | 179.9° |
C29 | C28 | C27 | C26 | 0.2° | 0.0° |
C29 | C28 | C27 | H281 | 180.0° | 180.0° |
C29 | C28 | C27 | H271 | 179.8° | 180.0° |
C26 | C27 | C28 | H271 | 180.0° | 180.0° |
C27 | C26 | C25 | H251 | 179.9° | 180.0° |
C26 | C27 | C28 | H281 | 179.8° | 180.0° |
C28 | C27 | C26 | H261 | 179.9° | 180.0° |
C27 | C28 | C29 | H291 | 179.4° | 180.0° |
H091 | C09 | C10 | H101 | 0.2° | 0.3° |
H101 | C10 | C11 | H111 | 0.1° | 0.1° |
H162 | C16 | N15 | H151 | 143.8° | 120.0° |
H161 | C16 | N15 | H151 | 25.2° | 120.1° |
H181 | C18 | C19 | H191 | 0.7° | 0.1° |
H201 | C20 | C21 | H211 | 0.2° | 0.1° |
H251 | C25 | C26 | H261 | 0.1° | 0.0° |
H261 | C26 | C27 | H271 | 0.1° | 0.0° |
H271 | C27 | C28 | H281 | 0.2° | 0.0° |
H281 | C28 | C29 | H291 | 0.6° | 0.0° |