A1LYU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.35Å | Aromatic |
| CZ2 | CH2 | doub | 1.36Å | 1.44Å | Aromatic |
| CZ2 | CE2 | sing | 1.40Å | 1.43Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| CH2 | CZ3 | sing | 1.40Å | 1.44Å | Aromatic |
| O01 | CE2 | sing | 1.35Å | 1.30Å | Aromatic |
| O01 | CD1 | sing | 1.34Å | 1.35Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.54Å | |
| CE2 | CD2 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.46Å | |
| CZ3 | C01 | sing | 1.46Å | 1.43Å | |
| CZ3 | CE3 | doub | 1.40Å | 1.40Å | Aromatic |
| O04 | C11 | sing | 1.43Å | 1.46Å | |
| C01 | C03 | doub | 1.36Å | 1.46Å | |
| CD1 | C11 | sing | 1.51Å | 1.49Å | |
| CD1 | CG | doub | 1.35Å | 1.37Å | Aromatic |
| CD2 | CE3 | sing | 1.40Å | 1.44Å | Aromatic |
| CD2 | CG | sing | 1.47Å | 1.45Å | Aromatic |
| CE3 | O02 | sing | 1.35Å | 1.38Å | |
| CG | C05 | sing | 1.48Å | 1.52Å | |
| C03 | C04 | sing | 1.41Å | 1.41Å | |
| O02 | C04 | sing | 1.34Å | 1.33Å | |
| C04 | O03 | doub | 1.22Å | 1.34Å | |
| C05 | C07 | doub | 1.39Å | 1.45Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.37Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C09 | doub | 1.38Å | 1.41Å | Aromatic |
| C08 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H023 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| CH2 | HH21 | sing | 1.08Å | 1.08Å | |
| CZ2 | HZ21 | sing | 1.08Å | 1.08Å | |
| O04 | H041 | sing | 0.97Å | 0.95Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C15 | C13 | 119.5° | 120.0° |
| C15 | C17 | C16 | 120.6° | 120.0° |
| C17 | C15 | H151 | 120.2° | 120.0° |
| C15 | C17 | H171 | 119.7° | 120.0° |
| C15 | C13 | C12 | 119.8° | 120.0° |
| C15 | C13 | H131 | 120.1° | 120.0° |
| C13 | C15 | H151 | 120.2° | 120.0° |
| C17 | C16 | C14 | 120.4° | 120.0° |
| C17 | C16 | H161 | 119.8° | 120.0° |
| C16 | C17 | H171 | 119.7° | 119.9° |
| CH2 | CZ2 | CE2 | 119.2° | 120.5° |
| CZ2 | CH2 | CZ3 | 118.2° | 120.5° |
| CZ2 | CH2 | HH21 | 120.9° | 119.7° |
| CH2 | CZ2 | HZ21 | 120.4° | 119.7° |
| CZ2 | CE2 | O01 | 128.5° | 132.8° |
| CZ2 | CE2 | CD2 | 122.2° | 119.8° |
| CE2 | CZ2 | HZ21 | 120.4° | 119.7° |
| C13 | C12 | C14 | 121.4° | 120.0° |
| C13 | C12 | C11 | 120.1° | 120.0° |
| C12 | C13 | H131 | 120.1° | 120.0° |
| CH2 | CZ3 | C01 | 118.3° | 121.0° |
| CH2 | CZ3 | CE3 | 121.3° | 120.1° |
| CZ3 | CH2 | HH21 | 120.9° | 119.7° |
| CE2 | O01 | CD1 | 109.9° | 111.2° |
| O01 | CE2 | CD2 | 109.3° | 107.5° |
| O01 | CD1 | C11 | 121.1° | 125.1° |
| O01 | CD1 | CG | 110.8° | 109.8° |
| C02 | C01 | CZ3 | 121.1° | 120.9° |
| C02 | C01 | C03 | 121.4° | 120.9° |
| C01 | C02 | H021 | 109.5° | 109.5° |
| C01 | C02 | H023 | 109.5° | 109.5° |
| C01 | C02 | H022 | 109.5° | 109.5° |
| CE2 | CD2 | CE3 | 118.5° | 120.1° |
| CE2 | CD2 | CG | 106.4° | 105.6° |
| C16 | C14 | C12 | 118.2° | 120.0° |
| C16 | C14 | H141 | 120.9° | 120.0° |
| C14 | C16 | H161 | 119.8° | 120.0° |
| C14 | C12 | C11 | 118.5° | 120.0° |
| C12 | C14 | H141 | 120.9° | 120.0° |
| C12 | C11 | O04 | 107.6° | 109.5° |
| C12 | C11 | CD1 | 114.8° | 109.5° |
| C12 | C11 | H111 | 110.9° | 109.5° |
| C01 | CZ3 | CE3 | 120.4° | 118.9° |
| CZ3 | C01 | C03 | 117.4° | 118.2° |
| CZ3 | CE3 | CD2 | 120.6° | 119.0° |
| CZ3 | CE3 | O02 | 121.3° | 119.9° |
| O04 | C11 | CD1 | 101.8° | 109.4° |
| O04 | C11 | H111 | 110.9° | 109.5° |
| C11 | O04 | H041 | 109.5° | 114.0° |
| C01 | C03 | C04 | 116.7° | 119.7° |
| C01 | C03 | H032 | 121.6° | 120.1° |
| C11 | CD1 | CG | 128.0° | 125.0° |
| CD1 | C11 | H111 | 110.4° | 109.5° |
| CD1 | CG | CD2 | 103.6° | 105.8° |
| CD1 | CG | C05 | 130.7° | 127.1° |
| CE3 | CD2 | CG | 135.0° | 134.2° |
| CD2 | CE3 | O02 | 118.1° | 121.1° |
| CD2 | CG | C05 | 125.3° | 127.1° |
| CE3 | O02 | C04 | 119.1° | 121.5° |
| CG | C05 | C07 | 111.0° | 120.1° |
| CG | C05 | C06 | 127.3° | 120.1° |
| C03 | C04 | O02 | 125.1° | 121.7° |
| C03 | C04 | O03 | 117.9° | 119.2° |
| C04 | C03 | H032 | 121.6° | 120.2° |
| O02 | C04 | O03 | 117.1° | 119.2° |
| C07 | C05 | C06 | 121.0° | 119.8° |
| C05 | C07 | C08 | 119.3° | 119.9° |
| C05 | C07 | H071 | 120.3° | 120.1° |
| C05 | C06 | C09 | 118.7° | 119.8° |
| C05 | C06 | H061 | 120.7° | 120.1° |
| C07 | C08 | C10 | 119.4° | 120.1° |
| C08 | C07 | H071 | 120.3° | 120.0° |
| C07 | C08 | H081 | 120.3° | 120.0° |
| C06 | C09 | C10 | 120.4° | 120.2° |
| C09 | C06 | H061 | 120.6° | 120.1° |
| C06 | C09 | H091 | 119.8° | 119.9° |
| C08 | C10 | C09 | 120.7° | 120.2° |
| C10 | C08 | H081 | 120.3° | 120.0° |
| C08 | C10 | H101 | 119.6° | 119.9° |
| C10 | C09 | H091 | 119.8° | 119.9° |
| C09 | C10 | H101 | 119.7° | 119.9° |
| H021 | C02 | H023 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.4° |
| H023 | C02 | H022 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C15 | C13 | H151 | 180.0° | 179.7° |
| C15 | C17 | C16 | H171 | 180.0° | 179.7° |
| C17 | C15 | C13 | C12 | 1.2° | 0.1° |
| C15 | C17 | C16 | C14 | 0.3° | 0.5° |
| C17 | C15 | C13 | H131 | 178.8° | 180.0° |
| C15 | C17 | C16 | H161 | 179.7° | 180.0° |
| C13 | C15 | C17 | C16 | 0.6° | 0.3° |
| C15 | C13 | C12 | H131 | 180.0° | 179.9° |
| C15 | C13 | C12 | C14 | 1.5° | 0.1° |
| C15 | C13 | C12 | C11 | 179.7° | 179.8° |
| C13 | C15 | C17 | H171 | 179.4° | 180.0° |
| C17 | C16 | C14 | H161 | 180.0° | 179.5° |
| C17 | C16 | C14 | C12 | 0.5° | 0.5° |
| C17 | C16 | C14 | H141 | 179.5° | 179.5° |
| C16 | C17 | C15 | H151 | 179.4° | 179.9° |
| CH2 | CZ2 | CE2 | HZ21 | 180.0° | 180.0° |
| CZ2 | CH2 | CZ3 | HH21 | 180.0° | 179.9° |
| CH2 | CZ2 | CE2 | O01 | 179.3° | 180.0° |
| CH2 | CZ2 | CE2 | CD2 | 2.2° | 0.9° |
| CZ2 | CH2 | CZ3 | C01 | 179.2° | 179.9° |
| CZ2 | CH2 | CZ3 | CE3 | 0.5° | 0.6° |
| CE2 | CZ2 | CH2 | CZ3 | 0.6° | 0.0° |
| CZ2 | CE2 | O01 | CD2 | 178.6° | 179.2° |
| CZ2 | CE2 | O01 | CD1 | 179.2° | 180.0° |
| CZ2 | CE2 | CD2 | CE3 | 2.6° | 1.1° |
| CZ2 | CE2 | CD2 | CG | 179.7° | 180.0° |
| CE2 | CZ2 | CH2 | HH21 | 179.3° | 179.9° |
| C13 | C12 | C14 | C16 | 1.1° | 0.3° |
| C13 | C12 | C14 | C11 | 178.8° | 179.7° |
| C13 | C12 | C11 | O04 | 43.1° | 40.3° |
| C13 | C12 | C11 | CD1 | 69.4° | 79.7° |
| C13 | C12 | C11 | H111 | 164.6° | 160.3° |
| C13 | C12 | C14 | H141 | 178.8° | 179.7° |
| C12 | C13 | C15 | H151 | 178.8° | 179.8° |
| CH2 | CZ3 | C01 | C02 | 0.2° | 0.3° |
| CH2 | CZ3 | C01 | CE3 | 179.7° | 179.5° |
| CH2 | CZ3 | C01 | C03 | 179.6° | 180.0° |
| CH2 | CZ3 | CE3 | CD2 | 0.1° | 0.3° |
| CH2 | CZ3 | CE3 | O02 | 179.5° | 180.0° |
| CZ3 | CH2 | CZ2 | HZ21 | 179.4° | 180.0° |
| CE2 | O01 | CD1 | C11 | 177.0° | 180.0° |
| CE2 | O01 | CD1 | CG | 0.7° | 0.6° |
| O01 | CE2 | CD2 | CE3 | 178.7° | 179.6° |
| O01 | CE2 | CD2 | CG | 1.5° | 0.7° |
| O01 | CE2 | CZ2 | HZ21 | 0.7° | 0.0° |
| CD1 | O01 | CE2 | CD2 | 0.5° | 0.8° |
| O01 | CD1 | C11 | C12 | 50.0° | 75.0° |
| O01 | CD1 | C11 | O04 | 65.8° | 45.0° |
| O01 | CD1 | C11 | CG | 175.6° | 179.3° |
| O01 | CD1 | CG | CD2 | 1.6° | 0.2° |
| O01 | CD1 | CG | C05 | 175.0° | 179.6° |
| O01 | CD1 | C11 | H111 | 176.3° | 165.0° |
| C02 | C01 | CZ3 | C03 | 179.8° | 179.7° |
| C02 | C01 | CZ3 | CE3 | 179.9° | 179.7° |
| C02 | C01 | C03 | C04 | 179.3° | 180.0° |
| C01 | C02 | H021 | H023 | 120.0° | 120.0° |
| C01 | C02 | H021 | H022 | 120.0° | 120.0° |
| C01 | C02 | H023 | H022 | 120.0° | 120.0° |
| C02 | C01 | C03 | H032 | 0.6° | 0.0° |
| CE2 | CD2 | CE3 | CZ3 | 1.4° | 0.6° |
| CE2 | CD2 | CG | CD1 | 1.9° | 0.3° |
| CE2 | CD2 | CE3 | CG | 176.1° | 178.5° |
| CE2 | CD2 | CE3 | O02 | 178.0° | 179.1° |
| CE2 | CD2 | CG | C05 | 175.7° | 179.9° |
| CD2 | CE2 | CZ2 | HZ21 | 177.8° | 179.1° |
| C16 | C14 | C12 | H141 | 180.0° | 180.0° |
| C16 | C14 | C12 | C11 | 180.0° | 180.0° |
| C14 | C16 | C17 | H171 | 179.7° | 179.8° |
| C14 | C12 | C11 | O04 | 135.7° | 140.0° |
| C14 | C12 | C11 | CD1 | 111.7° | 100.0° |
| C14 | C12 | C11 | H111 | 14.3° | 20.0° |
| C14 | C12 | C13 | H131 | 178.5° | 180.0° |
| C12 | C14 | C16 | H161 | 179.5° | 180.0° |
| C12 | C11 | O04 | CD1 | 121.1° | 120.0° |
| C12 | C11 | O04 | H111 | 121.4° | 120.0° |
| C12 | C11 | CD1 | H111 | 126.2° | 120.0° |
| C12 | C11 | CD1 | CG | 134.4° | 104.3° |
| C11 | C12 | C13 | H131 | 0.3° | 0.3° |
| C11 | C12 | C14 | H141 | 0.0° | 0.0° |
| C12 | C11 | O04 | H041 | 180.0° | 59.9° |
| C01 | CZ3 | CE3 | CD2 | 179.6° | 179.8° |
| C01 | CZ3 | CE3 | O02 | 0.2° | 0.5° |
| CZ3 | C01 | C03 | C04 | 0.5° | 0.3° |
| CZ3 | C01 | C02 | H021 | 180.0° | 179.7° |
| CZ3 | C01 | C02 | H023 | 60.0° | 60.3° |
| CZ3 | C01 | C02 | H022 | 60.0° | 59.7° |
| CZ3 | C01 | C03 | H032 | 179.5° | 179.7° |
| C01 | CZ3 | CH2 | HH21 | 0.8° | 0.1° |
| CE3 | CZ3 | C01 | C03 | 0.1° | 0.5° |
| CZ3 | CE3 | CD2 | O02 | 179.4° | 179.7° |
| CZ3 | CE3 | CD2 | CG | 177.6° | 179.1° |
| CZ3 | CE3 | O02 | C04 | 0.3° | 0.3° |
| CE3 | CZ3 | CH2 | HH21 | 179.6° | 179.5° |
| O04 | C11 | CD1 | H111 | 117.9° | 120.0° |
| O04 | C11 | CD1 | CG | 109.7° | 135.7° |
| C01 | C03 | C04 | H032 | 180.0° | 180.0° |
| C01 | C03 | C04 | O02 | 1.0° | 0.0° |
| C01 | C03 | C04 | O03 | 178.3° | 180.0° |
| C03 | C01 | C02 | H021 | 0.2° | 0.0° |
| C03 | C01 | C02 | H023 | 120.2° | 120.0° |
| C03 | C01 | C02 | H022 | 119.8° | 120.0° |
| C11 | CD1 | CG | CD2 | 177.5° | 179.6° |
| C11 | CD1 | CG | C05 | 9.1° | 0.2° |
| CD1 | C11 | O04 | H041 | 58.9° | 60.1° |
| CD1 | CG | CD2 | CE3 | 178.3° | 179.0° |
| CD1 | CG | CD2 | C05 | 173.8° | 179.8° |
| CD1 | CG | C05 | C07 | 54.1° | 65.3° |
| CD1 | CG | C05 | C06 | 135.5° | 114.9° |
| CG | CD1 | C11 | H111 | 8.2° | 15.7° |
| CE3 | CD2 | CG | C05 | 7.9° | 1.3° |
| CD2 | CE3 | O02 | C04 | 179.2° | 180.0° |
| CG | CD2 | CE3 | O02 | 1.9° | 0.6° |
| CD2 | CG | C05 | C07 | 118.0° | 115.0° |
| CD2 | CG | C05 | C06 | 52.5° | 64.8° |
| CE3 | O02 | C04 | C03 | 0.9° | 0.0° |
| CE3 | O02 | C04 | O03 | 178.4° | 180.0° |
| CG | C05 | C07 | C06 | 171.1° | 179.8° |
| CG | C05 | C07 | C08 | 178.2° | 179.7° |
| CG | C05 | C06 | C09 | 176.2° | 179.8° |
| CG | C05 | C06 | H061 | 3.8° | 0.3° |
| CG | C05 | C07 | H071 | 1.8° | 0.2° |
| C03 | C04 | O02 | O03 | 179.3° | 180.0° |
| O02 | C04 | C03 | H032 | 179.0° | 180.0° |
| O03 | C04 | C03 | H032 | 1.7° | 0.0° |
| C05 | C07 | C08 | H071 | 180.0° | 179.9° |
| C07 | C05 | C06 | C09 | 6.6° | 0.0° |
| C05 | C07 | C08 | C10 | 4.2° | 0.0° |
| C07 | C05 | C06 | H061 | 173.4° | 179.9° |
| C05 | C07 | C08 | H081 | 175.8° | 180.0° |
| C06 | C05 | C07 | C08 | 7.1° | 0.0° |
| C05 | C06 | C09 | H061 | 180.0° | 179.9° |
| C05 | C06 | C09 | C10 | 3.4° | 0.1° |
| C06 | C05 | C07 | H071 | 172.9° | 179.9° |
| C05 | C06 | C09 | H091 | 176.6° | 180.0° |
| C07 | C08 | C10 | H081 | 180.0° | 180.0° |
| C07 | C08 | C10 | C09 | 1.1° | 0.1° |
| C07 | C08 | C10 | H101 | 178.9° | 180.0° |
| C06 | C09 | C10 | C08 | 0.6° | 0.1° |
| C06 | C09 | C10 | H091 | 180.0° | 179.9° |
| C06 | C09 | C10 | H101 | 179.4° | 179.9° |
| C08 | C10 | C09 | H101 | 180.0° | 179.9° |
| C10 | C08 | C07 | H071 | 175.8° | 179.9° |
| C08 | C10 | C09 | H091 | 179.4° | 180.0° |
| C10 | C09 | C06 | H061 | 176.6° | 180.0° |
| C09 | C10 | C08 | H081 | 178.9° | 180.0° |
| H021 | C02 | H023 | H022 | 120.0° | 120.0° |
| H061 | C06 | C09 | H091 | 3.4° | 0.1° |
| H071 | C07 | C08 | H081 | 4.2° | 0.1° |
| H081 | C08 | C10 | H101 | 1.1° | 0.0° |
| H091 | C09 | C10 | H101 | 0.6° | 0.0° |
| H111 | C11 | O04 | H041 | 58.6° | 180.0° |
| H131 | C13 | C15 | H151 | 1.2° | 0.3° |
| H141 | C14 | C16 | H161 | 0.6° | 0.0° |
| H151 | C15 | C17 | H171 | 0.6° | 0.3° |
| H161 | C16 | C17 | H171 | 0.3° | 0.3° |
| HH21 | CH2 | CZ2 | HZ21 | 0.6° | 0.1° |
