A1D7R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.51Å | 1.54Å | |
| C14 | C13 | doub | 1.31Å | 1.53Å | |
| C14 | C16 | sing | 1.51Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | CH2 | sing | 1.51Å | 1.54Å | |
| CZ3 | CH2 | sing | 1.39Å | 1.40Å | Aromatic |
| CZ3 | CE3 | doub | 1.37Å | 1.39Å | Aromatic |
| CH2 | CZ2 | doub | 1.38Å | 1.39Å | Aromatic |
| O | C | doub | 1.21Å | 1.27Å | |
| CE3 | CD2 | sing | 1.40Å | 1.41Å | Aromatic |
| CZ2 | CE2 | sing | 1.39Å | 1.41Å | Aromatic |
| CD2 | CE2 | doub | 1.41Å | 1.39Å | Aromatic |
| CD2 | CG | sing | 1.47Å | 1.44Å | Aromatic |
| CE2 | NE1 | sing | 1.38Å | 1.35Å | Aromatic |
| C | OXT | sing | 1.34Å | 1.27Å | |
| C | CA | sing | 1.51Å | 1.56Å | |
| CG | CB | sing | 1.51Å | 1.55Å | |
| CG | CD1 | doub | 1.34Å | 1.40Å | Aromatic |
| CB | CA | sing | 1.53Å | 1.55Å | |
| NE1 | CD1 | sing | 1.37Å | 1.33Å | Aromatic |
| CA | N | sing | 1.47Å | 1.46Å | |
| CZ3 | HZ3 | sing | 1.08Å | 1.08Å | |
| CZ2 | HZ2 | sing | 1.08Å | 1.08Å | |
| CE3 | HE3 | sing | 1.08Å | 1.08Å | |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| NE1 | HE1 | sing | 0.97Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 111.1° | 120.0° |
| C15 | C14 | C16 | 113.9° | 120.0° |
| C14 | C15 | H13 | 109.5° | 109.5° |
| C14 | C15 | H14 | 109.5° | 109.5° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C13 | C14 | C16 | 111.5° | 120.1° |
| C14 | C13 | C12 | 112.3° | 120.0° |
| C14 | C13 | H10 | 123.8° | 120.1° |
| C14 | C16 | H16 | 109.5° | 109.5° |
| C14 | C16 | H17 | 109.5° | 109.5° |
| C14 | C16 | H18 | 109.5° | 109.5° |
| C13 | C12 | CH2 | 116.7° | 109.5° |
| C13 | C12 | H8 | 107.6° | 109.5° |
| C13 | C12 | H9 | 107.7° | 109.5° |
| C12 | C13 | H10 | 123.8° | 120.0° |
| C12 | CH2 | CZ3 | 119.6° | 119.7° |
| C12 | CH2 | CZ2 | 121.4° | 119.6° |
| CH2 | C12 | H8 | 107.6° | 109.5° |
| CH2 | C12 | H9 | 107.6° | 109.5° |
| CH2 | CZ3 | CE3 | 120.8° | 120.5° |
| CZ3 | CH2 | CZ2 | 119.0° | 120.7° |
| CH2 | CZ3 | HZ3 | 119.6° | 119.8° |
| CZ3 | CE3 | CD2 | 120.5° | 119.8° |
| CE3 | CZ3 | HZ3 | 119.6° | 119.7° |
| CZ3 | CE3 | HE3 | 119.7° | 120.1° |
| CH2 | CZ2 | CE2 | 120.6° | 119.8° |
| CH2 | CZ2 | HZ2 | 119.7° | 120.2° |
| O | C | OXT | 117.2° | 120.0° |
| O | C | CA | 122.8° | 120.1° |
| CE3 | CD2 | CE2 | 118.7° | 119.9° |
| CE3 | CD2 | CG | 134.1° | 134.0° |
| CD2 | CE3 | HE3 | 119.8° | 120.1° |
| CZ2 | CE2 | CD2 | 120.3° | 119.3° |
| CZ2 | CE2 | NE1 | 131.8° | 133.5° |
| CE2 | CZ2 | HZ2 | 119.7° | 120.1° |
| CE2 | CD2 | CG | 107.1° | 106.0° |
| CD2 | CE2 | NE1 | 108.0° | 107.2° |
| CD2 | CG | CB | 126.2° | 126.5° |
| CD2 | CG | CD1 | 104.9° | 107.0° |
| CE2 | NE1 | CD1 | 110.6° | 109.9° |
| CE2 | NE1 | HE1 | 124.7° | 125.0° |
| OXT | C | CA | 120.0° | 120.0° |
| C | OXT | HXT | 109.5° | 117.1° |
| C | CA | CB | 111.5° | 109.5° |
| C | CA | N | 113.2° | 109.4° |
| C | CA | HA | 105.9° | 109.5° |
| CB | CG | CD1 | 128.9° | 126.5° |
| CG | CB | CA | 122.2° | 109.5° |
| CG | CB | HB2 | 106.2° | 109.5° |
| CG | CB | HB3 | 106.2° | 109.5° |
| CG | CD1 | NE1 | 109.4° | 109.9° |
| CG | CD1 | HD1 | 125.3° | 125.0° |
| CB | CA | N | 112.5° | 109.5° |
| CA | CB | HB2 | 106.2° | 109.4° |
| CA | CB | HB3 | 106.2° | 109.5° |
| CB | CA | HA | 106.1° | 109.5° |
| NE1 | CD1 | HD1 | 125.3° | 125.0° |
| CD1 | NE1 | HE1 | 124.7° | 125.1° |
| N | CA | HA | 107.1° | 109.4° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.4° | 111.0° |
| HB2 | CB | HB3 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.4° |
| H13 | C15 | H14 | 109.5° | 109.5° |
| H13 | C15 | H15 | 109.5° | 109.4° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H16 | C16 | H18 | 109.4° | 109.4° |
| H17 | C16 | H18 | 109.4° | 109.4° |
| H | N | H2 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | C16 | 128.2° | 180.0° |
| C15 | C14 | C13 | C12 | 59.6° | 174.2° |
| C15 | C14 | C13 | H10 | 120.5° | 5.9° |
| C14 | C15 | H13 | H14 | 120.0° | 120.0° |
| C14 | C15 | H13 | H15 | 120.0° | 120.0° |
| C14 | C15 | H14 | H15 | 120.0° | 120.0° |
| C15 | C14 | C16 | H16 | 180.0° | 95.3° |
| C15 | C14 | C16 | H17 | 60.0° | 24.8° |
| C15 | C14 | C16 | H18 | 60.0° | 144.8° |
| C14 | C13 | C12 | H10 | 180.0° | 179.9° |
| C14 | C13 | C12 | CH2 | 161.9° | 121.9° |
| C14 | C13 | C12 | H8 | 40.9° | 1.8° |
| C14 | C13 | C12 | H9 | 77.0° | 118.1° |
| C13 | C14 | C15 | H13 | 180.0° | 60.0° |
| C13 | C14 | C15 | H14 | 60.0° | 180.0° |
| C13 | C14 | C15 | H15 | 60.0° | 60.0° |
| C13 | C14 | C16 | H16 | 53.3° | 84.7° |
| C13 | C14 | C16 | H17 | 66.8° | 155.2° |
| C13 | C14 | C16 | H18 | 173.2° | 35.2° |
| C16 | C14 | C13 | C12 | 172.2° | 5.8° |
| C16 | C14 | C13 | H10 | 7.8° | 174.1° |
| C16 | C14 | C15 | H13 | 53.1° | 120.0° |
| C16 | C14 | C15 | H14 | 66.9° | 0.0° |
| C16 | C14 | C15 | H15 | 173.1° | 120.0° |
| C14 | C16 | H16 | H17 | 120.0° | 120.1° |
| C14 | C16 | H16 | H18 | 120.0° | 120.0° |
| C14 | C16 | H17 | H18 | 120.0° | 120.0° |
| C13 | C12 | CH2 | H8 | 121.0° | 120.0° |
| C13 | C12 | CH2 | H9 | 121.1° | 120.0° |
| C13 | C12 | CH2 | CZ3 | 176.9° | 90.0° |
| C13 | C12 | CH2 | CZ2 | 3.0° | 90.0° |
| C13 | C12 | H8 | H9 | 116.7° | 120.0° |
| C12 | CH2 | CZ3 | CZ2 | 179.8° | 180.0° |
| C12 | CH2 | CZ3 | CE3 | 179.8° | 180.0° |
| C12 | CH2 | CZ2 | CE2 | 179.9° | 180.0° |
| C12 | CH2 | CZ3 | HZ3 | 0.2° | 0.3° |
| C12 | CH2 | CZ2 | HZ2 | 0.1° | 0.0° |
| CH2 | C12 | H8 | H9 | 116.7° | 120.0° |
| CH2 | C12 | C13 | H10 | 18.1° | 58.1° |
| CH2 | CZ3 | CE3 | HZ3 | 180.0° | 179.7° |
| CH2 | CZ3 | CE3 | CD2 | 0.3° | 0.0° |
| CZ3 | CH2 | CZ2 | CE2 | 0.2° | 0.0° |
| CZ3 | CH2 | CZ2 | HZ2 | 179.7° | 180.0° |
| CH2 | CZ3 | CE3 | HE3 | 179.7° | 180.0° |
| CZ3 | CH2 | C12 | H8 | 55.8° | 150.0° |
| CZ3 | CH2 | C12 | H9 | 62.1° | 30.0° |
| CE3 | CZ3 | CH2 | CZ2 | 0.3° | 0.0° |
| CZ3 | CE3 | CD2 | HE3 | 180.0° | 179.9° |
| CZ3 | CE3 | CD2 | CE2 | 0.1° | 0.0° |
| CZ3 | CE3 | CD2 | CG | 179.9° | 180.0° |
| CH2 | CZ2 | CE2 | HZ2 | 180.0° | 180.0° |
| CH2 | CZ2 | CE2 | CD2 | 0.1° | 0.0° |
| CH2 | CZ2 | CE2 | NE1 | 179.5° | 180.0° |
| CZ2 | CH2 | CZ3 | HZ3 | 179.7° | 179.7° |
| CZ2 | CH2 | C12 | H8 | 124.0° | 30.0° |
| CZ2 | CH2 | C12 | H9 | 118.1° | 150.0° |
| O | C | OXT | CA | 178.7° | 179.9° |
| O | C | CA | CB | 41.7° | 99.9° |
| O | C | CA | N | 86.3° | 20.1° |
| O | C | CA | HA | 156.7° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.1° |
| CE3 | CD2 | CE2 | CZ2 | 0.0° | 0.0° |
| CE3 | CD2 | CE2 | CG | 180.0° | 180.0° |
| CE3 | CD2 | CE2 | NE1 | 179.6° | 180.0° |
| CE3 | CD2 | CG | CB | 0.7° | 0.0° |
| CE3 | CD2 | CG | CD1 | 179.5° | 180.0° |
| CD2 | CE3 | CZ3 | HZ3 | 179.7° | 179.7° |
| CZ2 | CE2 | CD2 | NE1 | 179.6° | 180.0° |
| CZ2 | CE2 | CD2 | CG | 180.0° | 180.0° |
| CZ2 | CE2 | NE1 | CD1 | 179.7° | 180.0° |
| CZ2 | CE2 | NE1 | HE1 | 0.3° | 0.1° |
| CE2 | CD2 | CG | CB | 179.2° | 180.0° |
| CE2 | CD2 | CG | CD1 | 0.4° | 0.0° |
| CD2 | CE2 | NE1 | CD1 | 0.2° | 0.1° |
| CD2 | CE2 | CZ2 | HZ2 | 179.9° | 180.0° |
| CE2 | CD2 | CE3 | HE3 | 179.9° | 180.0° |
| CD2 | CE2 | NE1 | HE1 | 179.8° | 179.9° |
| CG | CD2 | CE2 | NE1 | 0.4° | 0.0° |
| CD2 | CG | CB | CD1 | 178.5° | 180.0° |
| CD2 | CG | CB | CA | 154.4° | 85.0° |
| CD2 | CG | CD1 | NE1 | 0.3° | 0.0° |
| CG | CD2 | CE3 | HE3 | 0.2° | 0.0° |
| CD2 | CG | CD1 | HD1 | 179.6° | 180.0° |
| CD2 | CG | CB | HB2 | 83.8° | 155.0° |
| CD2 | CG | CB | HB3 | 32.7° | 35.0° |
| CE2 | NE1 | CD1 | CG | 0.1° | 0.1° |
| CE2 | NE1 | CD1 | HE1 | 180.0° | 179.8° |
| NE1 | CE2 | CZ2 | HZ2 | 0.4° | 0.0° |
| CE2 | NE1 | CD1 | HD1 | 179.9° | 180.0° |
| OXT | C | CA | CB | 137.0° | 80.0° |
| OXT | C | CA | N | 95.0° | 160.0° |
| OXT | C | CA | HA | 22.0° | 40.1° |
| C | CA | CB | CG | 107.6° | 175.0° |
| C | CA | CB | N | 128.3° | 120.0° |
| C | CA | CB | HA | 114.9° | 120.1° |
| C | CA | N | HA | 116.3° | 120.0° |
| C | CA | CB | HB2 | 130.6° | 55.0° |
| C | CA | CB | HB3 | 14.2° | 65.0° |
| C | CA | N | H | 180.0° | 63.9° |
| C | CA | N | H2 | 60.0° | 60.1° |
| CA | C | OXT | HXT | 178.7° | 180.0° |
| CG | CB | CA | HB2 | 121.8° | 120.0° |
| CG | CB | CA | HB3 | 121.8° | 120.0° |
| CB | CG | CD1 | NE1 | 179.1° | 180.0° |
| CG | CB | CA | N | 20.8° | 65.0° |
| CB | CG | CD1 | HD1 | 0.9° | 0.1° |
| CG | CB | HB2 | HB3 | 114.3° | 120.0° |
| CG | CB | CA | HA | 137.5° | 54.9° |
| CD1 | CG | CB | CA | 27.1° | 95.0° |
| CG | CD1 | NE1 | HD1 | 180.0° | 179.9° |
| CD1 | CG | CB | HB2 | 94.7° | 25.0° |
| CD1 | CG | CB | HB3 | 148.9° | 145.0° |
| CG | CD1 | NE1 | HE1 | 179.9° | 179.9° |
| CB | CA | N | HA | 116.2° | 120.0° |
| CA | CB | HB2 | HB3 | 114.3° | 120.0° |
| CB | CA | N | H | 52.6° | 176.0° |
| CB | CA | N | H2 | 172.5° | 60.0° |
| N | CA | CB | HB2 | 101.0° | 175.0° |
| N | CA | CB | HB3 | 142.5° | 55.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| HZ3 | CZ3 | CE3 | HE3 | 0.3° | 0.3° |
| HD1 | CD1 | NE1 | HE1 | 0.1° | 0.2° |
| HB2 | CB | CA | HA | 15.8° | 65.1° |
| HB3 | CB | CA | HA | 100.7° | 175.0° |
| HA | CA | N | H | 63.6° | 56.1° |
| HA | CA | N | H2 | 56.3° | 179.9° |
| H8 | C12 | C13 | H10 | 139.1° | 178.1° |
| H9 | C12 | C13 | H10 | 103.0° | 61.9° |
| H13 | C15 | H14 | H15 | 120.0° | 120.0° |
| H16 | C16 | H17 | H18 | 120.0° | 119.9° |
