NLB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | O1 | sing | 1.43Å | 1.43Å | |
C2 | C3 | sing | 1.51Å | 1.50Å | |
O1 | CE | sing | 1.43Å | 1.41Å | |
C3 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
CE | CD | sing | 1.53Å | 1.52Å | |
C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
CD | CG | sing | 1.53Å | 1.51Å | |
C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
CG | CB | sing | 1.53Å | 1.55Å | |
CB | CA | sing | 1.53Å | 1.53Å | |
O | C | doub | 1.21Å | 1.23Å | |
CA | N | sing | 1.47Å | 1.46Å | |
CA | C | sing | 1.51Å | 1.49Å | |
N | H | sing | 1.01Å | 1.00Å | |
N | H2 | sing | 1.01Å | 1.00Å | |
CA | HA | sing | 1.09Å | 1.10Å | |
CB | H5 | sing | 1.09Å | 1.10Å | |
CB | H6 | sing | 1.09Å | 1.10Å | |
CG | H7 | sing | 1.09Å | 1.10Å | |
CG | H8 | sing | 1.09Å | 1.10Å | |
CD | H9 | sing | 1.09Å | 1.10Å | |
CD | H10 | sing | 1.09Å | 1.10Å | |
CE | H11 | sing | 1.09Å | 1.10Å | |
CE | H12 | sing | 1.09Å | 1.10Å | |
C | OXT | sing | 1.34Å | 1.08Å | |
C2 | H14 | sing | 1.09Å | 1.10Å | |
C2 | H15 | sing | 1.09Å | 1.10Å | |
C4 | H16 | sing | 1.08Å | 1.08Å | |
C5 | H17 | sing | 1.08Å | 1.08Å | |
C6 | H18 | sing | 1.08Å | 1.08Å | |
C7 | H19 | sing | 1.08Å | 1.08Å | |
C8 | H20 | sing | 1.08Å | 1.08Å | |
OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C2 | C3 | 111.1° | 109.5° |
C2 | O1 | CE | 114.7° | 114.0° |
O1 | C2 | H14 | 109.1° | 109.5° |
O1 | C2 | H15 | 109.0° | 109.5° |
C2 | C3 | C8 | 120.4° | 120.0° |
C2 | C3 | C4 | 120.9° | 120.0° |
C3 | C2 | H14 | 109.0° | 109.5° |
C3 | C2 | H15 | 109.1° | 109.5° |
O1 | CE | CD | 112.2° | 109.5° |
O1 | CE | H11 | 108.8° | 109.5° |
O1 | CE | H12 | 108.8° | 109.4° |
C8 | C3 | C4 | 118.7° | 120.0° |
C3 | C8 | C7 | 119.6° | 120.0° |
C3 | C8 | H20 | 120.2° | 120.0° |
C3 | C4 | C5 | 121.3° | 120.0° |
C3 | C4 | H16 | 119.3° | 120.0° |
CE | CD | CG | 109.4° | 109.5° |
CE | CD | H9 | 109.5° | 109.5° |
CE | CD | H10 | 109.5° | 109.5° |
CD | CE | H11 | 108.8° | 109.5° |
CD | CE | H12 | 108.8° | 109.5° |
C8 | C7 | C6 | 121.1° | 119.9° |
C8 | C7 | H19 | 119.5° | 120.0° |
C7 | C8 | H20 | 120.2° | 120.0° |
CD | CG | CB | 112.6° | 109.5° |
CD | CG | H7 | 108.7° | 109.5° |
CD | CG | H8 | 108.7° | 109.5° |
CG | CD | H9 | 109.5° | 109.4° |
CG | CD | H10 | 109.5° | 109.5° |
C4 | C5 | C6 | 120.5° | 120.0° |
C5 | C4 | H16 | 119.3° | 120.0° |
C4 | C5 | H17 | 119.8° | 119.9° |
C7 | C6 | C5 | 118.9° | 120.1° |
C7 | C6 | H18 | 120.6° | 120.0° |
C6 | C7 | H19 | 119.5° | 120.1° |
C6 | C5 | H17 | 119.7° | 120.0° |
C5 | C6 | H18 | 120.6° | 120.0° |
CG | CB | CA | 112.5° | 109.5° |
CG | CB | H5 | 108.7° | 109.5° |
CG | CB | H6 | 108.7° | 109.5° |
CB | CG | H7 | 108.7° | 109.4° |
CB | CG | H8 | 108.7° | 109.5° |
CB | CA | N | 112.0° | 109.5° |
CB | CA | C | 107.2° | 109.5° |
CB | CA | HA | 109.3° | 109.5° |
CA | CB | H5 | 108.7° | 109.4° |
CA | CB | H6 | 108.7° | 109.5° |
O | C | CA | 122.0° | 120.0° |
O | C | OXT | 119.0° | 120.0° |
N | CA | C | 108.2° | 109.5° |
CA | N | H | 109.5° | 110.9° |
CA | N | H2 | 109.5° | 111.0° |
N | CA | HA | 110.2° | 109.4° |
C | CA | HA | 109.8° | 109.5° |
CA | C | OXT | 119.0° | 120.0° |
H | N | H2 | 109.4° | 111.0° |
H5 | CB | H6 | 109.5° | 109.5° |
H7 | CG | H8 | 109.4° | 109.5° |
H9 | CD | H10 | 109.5° | 109.4° |
H11 | CE | H12 | 109.4° | 109.4° |
C | OXT | HXT | 109.5° | 117.0° |
H14 | C2 | H15 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C2 | C3 | H14 | 120.2° | 120.0° |
O1 | C2 | C3 | H15 | 120.2° | 120.0° |
O1 | C2 | C3 | C8 | 173.9° | 90.0° |
O1 | C2 | C3 | C4 | 7.8° | 89.7° |
C2 | O1 | CE | CD | 170.3° | 180.0° |
C2 | O1 | CE | H11 | 69.3° | 60.0° |
C2 | O1 | CE | H12 | 49.9° | 60.0° |
O1 | C2 | H14 | H15 | 119.3° | 120.0° |
C3 | C2 | O1 | CE | 84.9° | 180.0° |
C2 | C3 | C8 | C4 | 178.4° | 179.7° |
C2 | C3 | C8 | C7 | 179.6° | 179.8° |
C2 | C3 | C4 | C5 | 179.9° | 180.0° |
C3 | C2 | H14 | H15 | 119.3° | 120.0° |
C2 | C3 | C4 | H16 | 0.1° | 0.1° |
C2 | C3 | C8 | H20 | 0.4° | 0.0° |
O1 | CE | CD | H11 | 120.4° | 120.0° |
O1 | CE | CD | H12 | 120.4° | 120.0° |
O1 | CE | CD | CG | 161.7° | 180.0° |
O1 | CE | CD | H9 | 41.8° | 60.0° |
O1 | CE | CD | H10 | 78.2° | 60.0° |
O1 | CE | H11 | H12 | 118.7° | 120.0° |
CE | O1 | C2 | H14 | 35.3° | 60.0° |
CE | O1 | C2 | H15 | 154.8° | 60.0° |
C3 | C8 | C7 | H20 | 180.0° | 179.7° |
C8 | C3 | C4 | C5 | 1.7° | 0.3° |
C3 | C8 | C7 | C6 | 2.0° | 0.5° |
C8 | C3 | C2 | H14 | 53.6° | 30.1° |
C8 | C3 | C2 | H15 | 65.9° | 150.0° |
C8 | C3 | C4 | H16 | 178.3° | 179.7° |
C3 | C8 | C7 | H19 | 178.0° | 179.7° |
C4 | C3 | C8 | C7 | 2.0° | 0.6° |
C3 | C4 | C5 | H16 | 180.0° | 179.9° |
C3 | C4 | C5 | C6 | 1.4° | 0.1° |
C4 | C3 | C2 | H14 | 128.0° | 150.3° |
C4 | C3 | C2 | H15 | 112.5° | 30.3° |
C3 | C4 | C5 | H17 | 178.6° | 180.0° |
C4 | C3 | C8 | H20 | 178.0° | 179.7° |
CE | CD | CG | H9 | 120.0° | 120.0° |
CE | CD | CG | H10 | 120.0° | 120.0° |
CE | CD | CG | CB | 169.1° | 180.0° |
CE | CD | CG | H7 | 48.7° | 60.0° |
CE | CD | CG | H8 | 70.4° | 60.0° |
CE | CD | H9 | H10 | 120.0° | 120.0° |
CD | CE | H11 | H12 | 118.8° | 120.0° |
C8 | C7 | C6 | H19 | 180.0° | 179.8° |
C8 | C7 | C6 | C5 | 1.7° | 0.3° |
C8 | C7 | C6 | H18 | 178.3° | 179.7° |
CD | CG | CB | H7 | 120.5° | 120.0° |
CD | CG | CB | H8 | 120.5° | 120.1° |
CD | CG | CB | CA | 177.6° | 180.0° |
CD | CG | CB | H5 | 61.9° | 60.1° |
CD | CG | CB | H6 | 57.2° | 60.0° |
CD | CG | H7 | H8 | 118.6° | 120.1° |
CG | CD | H9 | H10 | 120.1° | 120.0° |
CG | CD | CE | H11 | 77.8° | 60.0° |
CG | CD | CE | H12 | 41.3° | 60.0° |
C4 | C5 | C6 | C7 | 1.4° | 0.1° |
C4 | C5 | C6 | H17 | 180.0° | 179.9° |
C4 | C5 | C6 | H18 | 178.6° | 180.0° |
C7 | C6 | C5 | H18 | 180.0° | 180.0° |
C7 | C6 | C5 | H17 | 178.7° | 180.0° |
C6 | C7 | C8 | H20 | 178.0° | 179.7° |
C6 | C5 | C4 | H16 | 178.6° | 180.0° |
C5 | C6 | C7 | H19 | 178.3° | 180.0° |
CG | CB | CA | H5 | 120.4° | 120.0° |
CG | CB | CA | H6 | 120.5° | 120.0° |
CG | CB | CA | N | 68.2° | 64.9° |
CG | CB | CA | C | 173.2° | 175.0° |
CG | CB | CA | HA | 54.2° | 55.0° |
CG | CB | H5 | H6 | 118.6° | 120.1° |
CB | CG | H7 | H8 | 118.5° | 120.0° |
CB | CG | CD | H9 | 70.9° | 60.0° |
CB | CG | CD | H10 | 49.2° | 59.9° |
CB | CA | C | O | 73.0° | 100.0° |
CB | CA | N | C | 118.0° | 120.1° |
CB | CA | N | HA | 122.0° | 120.0° |
CB | CA | C | HA | 118.7° | 120.0° |
CB | CA | N | H | 180.0° | 60.0° |
CB | CA | N | H2 | 60.0° | 63.9° |
CA | CB | H5 | H6 | 118.6° | 120.0° |
CA | CB | CG | H7 | 57.1° | 60.0° |
CA | CB | CG | H8 | 61.9° | 59.9° |
CB | CA | C | OXT | 107.0° | 79.9° |
O | C | CA | N | 48.0° | 20.1° |
O | C | CA | OXT | 180.0° | 179.9° |
O | C | CA | HA | 168.3° | 140.0° |
O | C | OXT | HXT | 0.0° | 0.0° |
N | CA | C | HA | 120.3° | 119.9° |
CA | N | H | H2 | 120.0° | 124.0° |
N | CA | CB | H5 | 171.3° | 55.0° |
N | CA | CB | H6 | 52.2° | 175.0° |
N | CA | C | OXT | 132.0° | 160.0° |
C | CA | N | H | 62.0° | 60.0° |
C | CA | N | H2 | 58.0° | 176.0° |
C | CA | CB | H5 | 52.8° | 65.1° |
C | CA | CB | H6 | 66.3° | 54.9° |
CA | C | OXT | HXT | 180.0° | 179.9° |
H | N | CA | HA | 58.1° | 180.0° |
H2 | N | CA | HA | 178.1° | 56.1° |
HA | CA | CB | H5 | 66.2° | 174.9° |
HA | CA | CB | H6 | 174.7° | 65.1° |
HA | CA | C | OXT | 11.7° | 40.1° |
H5 | CB | CG | H7 | 177.6° | 180.0° |
H5 | CB | CG | H8 | 58.5° | 60.0° |
H6 | CB | CG | H7 | 63.3° | 60.0° |
H6 | CB | CG | H8 | 177.6° | 180.0° |
H7 | CG | CD | H9 | 168.7° | 179.9° |
H7 | CG | CD | H10 | 71.3° | 60.0° |
H8 | CG | CD | H9 | 49.6° | 60.0° |
H8 | CG | CD | H10 | 169.7° | 180.0° |
H9 | CD | CE | H11 | 162.2° | 180.0° |
H9 | CD | CE | H12 | 78.6° | 60.0° |
H10 | CD | CE | H11 | 42.2° | 60.0° |
H10 | CD | CE | H12 | 161.4° | 180.0° |
H16 | C4 | C5 | H17 | 1.4° | 0.1° |
H17 | C5 | C6 | H18 | 1.3° | 0.0° |
H18 | C6 | C7 | H19 | 1.7° | 0.0° |
H19 | C7 | C8 | H20 | 2.0° | 0.0° |