54C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C5 | sing | 1.43Å | 1.41Å | |
| O6 | C4 | sing | 1.43Å | 1.40Å | |
| C5 | C4 | sing | 1.53Å | 1.58Å | |
| C4 | C1 | sing | 1.53Å | 1.56Å | |
| C3 | C1 | sing | 1.53Å | 1.56Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | NE2 | sing | 1.47Å | 1.48Å | |
| NE2 | CE2 | sing | 1.38Å | 1.36Å | Aromatic |
| NE2 | CD1 | sing | 1.37Å | 1.31Å | Aromatic |
| CH2 | CE2 | doub | 1.39Å | 1.40Å | Aromatic |
| CH2 | C70 | sing | 1.38Å | 1.40Å | Aromatic |
| CE2 | CD2 | sing | 1.41Å | 1.39Å | Aromatic |
| CD1 | CG | doub | 1.34Å | 1.33Å | Aromatic |
| C70 | CZ3 | doub | 1.39Å | 1.40Å | Aromatic |
| CD2 | CG | sing | 1.47Å | 1.51Å | Aromatic |
| CD2 | CE3 | doub | 1.40Å | 1.39Å | Aromatic |
| CG | CB | sing | 1.51Å | 1.51Å | |
| CZ3 | CE3 | sing | 1.37Å | 1.40Å | Aromatic |
| OB | CB | sing | 1.43Å | 1.44Å | |
| CB | CA | sing | 1.53Å | 1.55Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| C | O | doub | 1.21Å | 1.21Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | H1 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CD1 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| CE3 | H16 | sing | 1.08Å | 1.08Å | |
| CZ3 | H17 | sing | 1.08Å | 1.08Å | |
| C70 | H18 | sing | 1.08Å | 1.08Å | |
| CH2 | H19 | sing | 1.08Å | 1.08Å | |
| OB | H20 | sing | 0.97Å | 0.95Å | |
| C4 | H21 | sing | 1.09Å | 1.10Å | |
| C5 | H22 | sing | 1.09Å | 1.10Å | |
| C5 | H23 | sing | 1.09Å | 1.10Å | |
| C | OXT | sing | 1.34Å | 47.55Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | O6 | C4 | 68.7° | 64.7° |
| O6 | C5 | C4 | 55.5° | 57.6° |
| O6 | C5 | H22 | 120.7° | 117.8° |
| O6 | C5 | H23 | 120.8° | 117.8° |
| O6 | C4 | C5 | 55.8° | 57.7° |
| O6 | C4 | C1 | 120.1° | 117.8° |
| O6 | C4 | H21 | 119.5° | 117.8° |
| C5 | C4 | C1 | 114.8° | 117.7° |
| C5 | C4 | H21 | 115.8° | 117.7° |
| C4 | C5 | H22 | 120.7° | 117.8° |
| C4 | C5 | H23 | 120.7° | 117.8° |
| C4 | C1 | C3 | 103.5° | 109.5° |
| C4 | C1 | C2 | 111.2° | 109.5° |
| C4 | C1 | NE2 | 107.4° | 109.5° |
| C1 | C4 | H21 | 116.3° | 115.7° |
| C3 | C1 | C2 | 113.2° | 109.5° |
| C3 | C1 | NE2 | 112.0° | 109.4° |
| C1 | C3 | H13 | 109.5° | 109.5° |
| C1 | C3 | H14 | 109.5° | 109.5° |
| C1 | C3 | H15 | 109.4° | 109.5° |
| C2 | C1 | NE2 | 109.3° | 109.5° |
| C1 | C2 | H10 | 109.5° | 109.5° |
| C1 | C2 | H11 | 109.4° | 109.5° |
| C1 | C2 | H12 | 109.5° | 109.5° |
| C1 | NE2 | CE2 | 126.9° | 125.1° |
| C1 | NE2 | CD1 | 122.8° | 125.0° |
| CE2 | NE2 | CD1 | 110.3° | 109.9° |
| NE2 | CE2 | CH2 | 131.6° | 133.5° |
| NE2 | CE2 | CD2 | 109.3° | 107.2° |
| NE2 | CD1 | CG | 111.0° | 109.9° |
| NE2 | CD1 | H9 | 124.5° | 125.0° |
| CE2 | CH2 | C70 | 118.4° | 119.8° |
| CH2 | CE2 | CD2 | 119.1° | 119.4° |
| CE2 | CH2 | H19 | 120.8° | 120.1° |
| CH2 | C70 | CZ3 | 121.3° | 120.7° |
| CH2 | C70 | H18 | 119.4° | 119.6° |
| C70 | CH2 | H19 | 120.8° | 120.1° |
| CE2 | CD2 | CG | 103.0° | 106.1° |
| CE2 | CD2 | CE3 | 123.7° | 119.9° |
| CD1 | CG | CD2 | 106.3° | 107.0° |
| CD1 | CG | CB | 127.0° | 126.5° |
| CG | CD1 | H9 | 124.5° | 125.1° |
| C70 | CZ3 | CE3 | 120.8° | 120.5° |
| C70 | CZ3 | H17 | 119.6° | 119.7° |
| CZ3 | C70 | H18 | 119.4° | 119.7° |
| CG | CD2 | CE3 | 133.3° | 134.0° |
| CD2 | CG | CB | 126.0° | 126.5° |
| CD2 | CE3 | CZ3 | 116.7° | 119.8° |
| CD2 | CE3 | H16 | 121.7° | 120.1° |
| CG | CB | OB | 112.4° | 109.5° |
| CG | CB | CA | 115.4° | 109.5° |
| CG | CB | H1 | 106.2° | 109.4° |
| CZ3 | CE3 | H16 | 121.7° | 120.1° |
| CE3 | CZ3 | H17 | 119.6° | 119.8° |
| OB | CB | CA | 109.5° | 109.5° |
| OB | CB | H1 | 107.0° | 109.4° |
| CB | OB | H20 | 109.5° | 114.0° |
| CB | CA | C | 113.2° | 109.5° |
| CB | CA | N | 106.7° | 109.5° |
| CB | CA | HA | 106.9° | 109.5° |
| CA | CB | H1 | 105.7° | 109.5° |
| C | CA | N | 114.5° | 109.5° |
| CA | C | O | 113.3° | 120.0° |
| C | CA | HA | 107.3° | 109.5° |
| CA | C | OXT | 36.4° | 120.0° |
| N | CA | HA | 108.0° | 109.4° |
| CA | N | H | 109.5° | 110.9° |
| CA | N | H2 | 109.5° | 111.0° |
| O | C | OXT | 123.3° | 120.0° |
| H | N | H2 | 109.5° | 111.0° |
| H10 | C2 | H11 | 109.5° | 109.5° |
| H10 | C2 | H12 | 109.4° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.4° |
| H13 | C3 | H14 | 109.5° | 109.5° |
| H13 | C3 | H15 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.4° |
| H22 | C5 | H23 | 109.4° | 115.7° |
| C | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C5 | C4 | H22 | 108.2° | 106.9° |
| O6 | C5 | C4 | H23 | 108.3° | 106.8° |
| C5 | O6 | C4 | C1 | 101.1° | 106.8° |
| C5 | O6 | C4 | H21 | 102.7° | 106.8° |
| O6 | C5 | H22 | H23 | 147.2° | 147.0° |
| O6 | C4 | C1 | H21 | 157.0° | 147.0° |
| O6 | C4 | C1 | C3 | 14.1° | 127.5° |
| O6 | C4 | C1 | C2 | 107.7° | 7.4° |
| O6 | C4 | C1 | NE2 | 132.8° | 112.6° |
| C5 | C4 | C1 | H21 | 139.7° | 146.9° |
| C5 | C4 | C1 | C3 | 49.3° | 61.3° |
| C5 | C4 | C1 | C2 | 171.1° | 58.7° |
| C5 | C4 | C1 | NE2 | 69.4° | 178.7° |
| C4 | C5 | H22 | H23 | 147.2° | 147.0° |
| C4 | C1 | C3 | C2 | 120.5° | 120.0° |
| C4 | C1 | C3 | NE2 | 115.4° | 120.0° |
| C4 | C1 | C2 | NE2 | 118.4° | 120.0° |
| C4 | C1 | NE2 | CE2 | 56.4° | 180.0° |
| C4 | C1 | NE2 | CD1 | 122.0° | 0.2° |
| C4 | C1 | C2 | H10 | 180.0° | 180.0° |
| C4 | C1 | C2 | H11 | 60.0° | 60.0° |
| C4 | C1 | C2 | H12 | 60.0° | 59.9° |
| C4 | C1 | C3 | H13 | 180.0° | 180.0° |
| C4 | C1 | C3 | H14 | 60.0° | 60.0° |
| C4 | C1 | C3 | H15 | 60.0° | 60.0° |
| C1 | C4 | C5 | H22 | 141.1° | 0.1° |
| C1 | C4 | C5 | H23 | 2.5° | 146.3° |
| C3 | C1 | C2 | NE2 | 125.6° | 119.9° |
| C3 | C1 | NE2 | CE2 | 169.4° | 60.0° |
| C3 | C1 | NE2 | CD1 | 9.0° | 119.8° |
| C3 | C1 | C2 | H10 | 64.0° | 60.0° |
| C3 | C1 | C2 | H11 | 56.0° | 60.1° |
| C3 | C1 | C2 | H12 | 176.0° | 180.0° |
| C1 | C3 | H13 | H14 | 120.0° | 120.1° |
| C1 | C3 | H13 | H15 | 120.0° | 120.0° |
| C1 | C3 | H14 | H15 | 120.0° | 120.0° |
| C3 | C1 | C4 | H21 | 171.1° | 85.5° |
| C2 | C1 | NE2 | CE2 | 64.4° | 59.9° |
| C2 | C1 | NE2 | CD1 | 117.2° | 120.2° |
| C1 | C2 | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | H10 | H12 | 120.0° | 120.0° |
| C1 | C2 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | C3 | H13 | 59.5° | 60.0° |
| C2 | C1 | C3 | H14 | 179.5° | 180.0° |
| C2 | C1 | C3 | H15 | 60.5° | 60.1° |
| C2 | C1 | C4 | H21 | 49.2° | 154.4° |
| C1 | NE2 | CE2 | CD1 | 178.5° | 179.8° |
| C1 | NE2 | CE2 | CH2 | 1.4° | 0.2° |
| C1 | NE2 | CE2 | CD2 | 178.9° | 180.0° |
| C1 | NE2 | CD1 | CG | 177.4° | 179.8° |
| C1 | NE2 | CD1 | H9 | 2.7° | 0.1° |
| NE2 | C1 | C2 | H10 | 61.6° | 60.0° |
| NE2 | C1 | C2 | H11 | 178.4° | 180.0° |
| NE2 | C1 | C2 | H12 | 58.4° | 60.0° |
| NE2 | C1 | C3 | H13 | 64.6° | 60.0° |
| NE2 | C1 | C3 | H14 | 55.4° | 60.0° |
| NE2 | C1 | C3 | H15 | 175.4° | 180.0° |
| NE2 | C1 | C4 | H21 | 70.3° | 34.5° |
| NE2 | CE2 | CH2 | CD2 | 177.3° | 179.8° |
| NE2 | CE2 | CH2 | C70 | 179.9° | 179.8° |
| CE2 | NE2 | CD1 | CG | 4.0° | 0.0° |
| NE2 | CE2 | CD2 | CG | 0.3° | 0.3° |
| NE2 | CE2 | CD2 | CE3 | 177.6° | 180.0° |
| CE2 | NE2 | CD1 | H9 | 175.9° | 180.0° |
| NE2 | CE2 | CH2 | H19 | 0.1° | 0.1° |
| CD1 | NE2 | CE2 | CH2 | 179.9° | 180.0° |
| CD1 | NE2 | CE2 | CD2 | 2.6° | 0.2° |
| NE2 | CD1 | CG | H9 | 180.0° | 180.0° |
| NE2 | CD1 | CG | CD2 | 3.7° | 0.3° |
| NE2 | CD1 | CG | CB | 174.1° | 180.0° |
| CE2 | CH2 | C70 | H19 | 180.0° | 179.9° |
| CE2 | CH2 | C70 | CZ3 | 0.4° | 0.4° |
| CH2 | CE2 | CD2 | CG | 178.2° | 179.8° |
| CH2 | CE2 | CD2 | CE3 | 4.5° | 0.2° |
| CE2 | CH2 | C70 | H18 | 179.6° | 179.8° |
| C70 | CH2 | CE2 | CD2 | 2.5° | 0.4° |
| CH2 | C70 | CZ3 | H18 | 180.0° | 179.9° |
| CH2 | C70 | CZ3 | CE3 | 0.1° | 0.2° |
| CH2 | C70 | CZ3 | H17 | 180.0° | 179.8° |
| CE2 | CD2 | CG | CD1 | 2.0° | 0.4° |
| CE2 | CD2 | CG | CE3 | 177.0° | 179.6° |
| CE2 | CD2 | CG | CB | 172.5° | 179.9° |
| CE2 | CD2 | CE3 | CZ3 | 4.0° | 0.0° |
| CE2 | CD2 | CE3 | H16 | 176.0° | 180.0° |
| CD2 | CE2 | CH2 | H19 | 177.5° | 179.7° |
| CD1 | CG | CD2 | CB | 170.5° | 179.8° |
| CD1 | CG | CD2 | CE3 | 175.0° | 179.9° |
| CD1 | CG | CB | OB | 25.7° | 25.0° |
| CD1 | CG | CB | CA | 100.9° | 95.0° |
| CD1 | CG | CB | H1 | 142.4° | 145.0° |
| C70 | CZ3 | CE3 | CD2 | 1.7° | 0.0° |
| C70 | CZ3 | CE3 | H17 | 180.0° | 180.0° |
| C70 | CZ3 | CE3 | H16 | 178.3° | 180.0° |
| CZ3 | C70 | CH2 | H19 | 179.5° | 179.7° |
| CG | CD2 | CE3 | CZ3 | 179.5° | 179.5° |
| CD2 | CG | CB | OB | 142.9° | 154.7° |
| CD2 | CG | CB | CA | 90.6° | 85.3° |
| CD2 | CG | CB | H1 | 26.2° | 34.8° |
| CD2 | CG | CD1 | H9 | 176.3° | 179.8° |
| CG | CD2 | CE3 | H16 | 0.5° | 0.5° |
| CE3 | CD2 | CG | CB | 4.5° | 0.3° |
| CD2 | CE3 | CZ3 | H16 | 180.0° | 180.0° |
| CD2 | CE3 | CZ3 | H17 | 178.3° | 180.0° |
| CG | CB | OB | CA | 129.7° | 120.0° |
| CG | CB | OB | H1 | 116.2° | 119.9° |
| CG | CB | CA | H1 | 117.0° | 120.0° |
| CG | CB | CA | C | 49.3° | 175.0° |
| CG | CB | CA | N | 176.1° | 55.0° |
| CG | CB | CA | HA | 68.6° | 65.0° |
| CB | CG | CD1 | H9 | 5.9° | 0.0° |
| CG | CB | OB | H20 | 180.0° | 60.0° |
| CE3 | CZ3 | C70 | H18 | 180.0° | 179.9° |
| OB | CB | CA | H1 | 115.0° | 120.0° |
| OB | CB | CA | C | 177.3° | 55.0° |
| OB | CB | CA | N | 55.9° | 65.1° |
| OB | CB | CA | HA | 59.4° | 175.0° |
| CB | CA | C | N | 122.5° | 120.0° |
| CB | CA | C | HA | 117.7° | 120.0° |
| CB | CA | N | HA | 114.6° | 120.0° |
| CB | CA | C | O | 72.3° | 100.0° |
| CB | CA | N | H | 180.0° | 60.0° |
| CB | CA | N | H2 | 60.0° | 63.9° |
| CA | CB | OB | H20 | 50.3° | 60.0° |
| CB | CA | C | OXT | 172.6° | 80.0° |
| C | CA | N | HA | 119.4° | 120.0° |
| CA | C | O | OXT | 40.0° | 180.0° |
| C | CA | CB | H1 | 67.8° | 65.0° |
| C | CA | N | H | 54.0° | 60.0° |
| C | CA | N | H2 | 66.0° | 176.0° |
| CA | C | OXT | HXT | 90.0° | 179.9° |
| N | CA | C | O | 50.2° | 20.0° |
| N | CA | CB | H1 | 59.0° | 174.9° |
| CA | N | H | H2 | 120.0° | 123.9° |
| N | CA | C | OXT | 64.8° | 160.0° |
| O | C | CA | HA | 170.0° | 140.0° |
| O | C | OXT | HXT | 90.0° | 0.0° |
| HA | CA | CB | H1 | 174.3° | 55.0° |
| HA | CA | N | H | 65.4° | 180.0° |
| HA | CA | N | H2 | 174.6° | 56.1° |
| HA | CA | C | OXT | 55.0° | 40.0° |
| H1 | CB | OB | H20 | 63.8° | 179.9° |
| H10 | C2 | H11 | H12 | 120.0° | 120.0° |
| H13 | C3 | H14 | H15 | 120.0° | 119.9° |
| H16 | CE3 | CZ3 | H17 | 1.7° | 0.0° |
| H17 | CZ3 | C70 | H18 | 0.0° | 0.0° |
| H18 | C70 | CH2 | H19 | 0.4° | 0.2° |
| H21 | C4 | C5 | H22 | 1.2° | 146.2° |
| H21 | C4 | C5 | H23 | 142.3° | 0.1° |
