LTU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C5 | O6 | sing | 1.43Å | 1.46Å | |
C5 | C4 | sing | 1.53Å | 1.54Å | |
O6 | C4 | sing | 1.43Å | 1.46Å | |
C2 | C1 | sing | 1.53Å | 1.56Å | |
C4 | C1 | sing | 1.53Å | 1.53Å | |
C3 | C1 | sing | 1.53Å | 1.54Å | |
C1 | NE1 | sing | 1.46Å | 1.48Å | |
CZ2 | CE2 | doub | 1.39Å | 1.42Å | Aromatic |
CZ2 | CH2 | sing | 1.38Å | 1.39Å | Aromatic |
NE1 | CE2 | sing | 1.38Å | 1.43Å | Aromatic |
NE1 | CD1 | sing | 1.37Å | 1.40Å | Aromatic |
CE2 | CD2 | sing | 1.41Å | 1.42Å | Aromatic |
CH2 | CZ3 | doub | 1.39Å | 1.41Å | Aromatic |
CD1 | CG | doub | 1.34Å | 1.39Å | Aromatic |
CD2 | CG | sing | 1.47Å | 1.45Å | Aromatic |
CD2 | CE3 | doub | 1.40Å | 1.41Å | Aromatic |
CZ3 | CE3 | sing | 1.37Å | 1.39Å | Aromatic |
CG | CB | sing | 1.51Å | 1.49Å | |
C | O | doub | 1.21Å | 1.24Å | |
C | CA | sing | 1.51Å | 1.53Å | |
CB | CA | sing | 1.53Å | 1.60Å | |
CB | OB | sing | 1.43Å | 1.40Å | |
CA | N | sing | 1.47Å | 1.41Å | |
CA | HA | sing | 1.09Å | 1.10Å | |
CB | HB2 | sing | 1.09Å | 1.10Å | |
N | H | sing | 1.01Å | 1.00Å | |
N | H2 | sing | 1.01Å | 1.00Å | |
CD1 | HD1 | sing | 1.08Å | 1.08Å | |
C2 | H8 | sing | 1.09Å | 1.10Å | |
C2 | H9 | sing | 1.09Å | 1.10Å | |
C2 | H10 | sing | 1.09Å | 1.10Å | |
C3 | H11 | sing | 1.09Å | 1.10Å | |
C3 | H12 | sing | 1.09Å | 1.10Å | |
C3 | H13 | sing | 1.09Å | 1.10Å | |
CE3 | HE3 | sing | 1.08Å | 1.08Å | |
CZ3 | HZ3 | sing | 1.08Å | 1.08Å | |
CH2 | HH2 | sing | 1.08Å | 1.08Å | |
CZ2 | HZ2 | sing | 1.08Å | 1.08Å | |
OB | H18 | sing | 0.97Å | 0.95Å | |
C4 | H19 | sing | 1.09Å | 1.10Å | |
C5 | H20 | sing | 1.09Å | 1.10Å | |
C5 | H21 | sing | 1.09Å | 1.10Å | |
C | OXT | sing | 1.34Å | 34.84Å | |
OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O6 | C5 | C4 | 58.2° | 57.6° |
C5 | O6 | C4 | 63.7° | 64.7° |
O6 | C5 | H20 | 120.3° | 117.8° |
O6 | C5 | H21 | 120.3° | 117.8° |
C5 | C4 | O6 | 58.1° | 57.7° |
C5 | C4 | C1 | 118.3° | 117.8° |
C5 | C4 | H19 | 116.4° | 117.8° |
C4 | C5 | H20 | 120.3° | 117.7° |
C4 | C5 | H21 | 120.3° | 117.8° |
O6 | C4 | C1 | 116.9° | 117.8° |
O6 | C4 | H19 | 118.0° | 117.8° |
C2 | C1 | C4 | 108.6° | 109.5° |
C2 | C1 | C3 | 109.7° | 109.5° |
C2 | C1 | NE1 | 110.4° | 109.5° |
C1 | C2 | H8 | 109.5° | 109.5° |
C1 | C2 | H9 | 109.5° | 109.5° |
C1 | C2 | H10 | 109.4° | 109.5° |
C4 | C1 | C3 | 110.3° | 109.5° |
C4 | C1 | NE1 | 108.8° | 109.5° |
C1 | C4 | H19 | 116.5° | 115.7° |
C3 | C1 | NE1 | 109.1° | 109.5° |
C1 | C3 | H11 | 109.5° | 109.5° |
C1 | C3 | H12 | 109.5° | 109.4° |
C1 | C3 | H13 | 109.5° | 109.5° |
C1 | NE1 | CE2 | 128.1° | 125.1° |
C1 | NE1 | CD1 | 124.3° | 125.1° |
CE2 | CZ2 | CH2 | 120.7° | 119.8° |
CZ2 | CE2 | NE1 | 132.2° | 133.5° |
CZ2 | CE2 | CD2 | 120.4° | 119.3° |
CE2 | CZ2 | HZ2 | 119.6° | 120.1° |
CZ2 | CH2 | CZ3 | 119.1° | 120.6° |
CZ2 | CH2 | HH2 | 120.5° | 119.7° |
CH2 | CZ2 | HZ2 | 119.7° | 120.1° |
CE2 | NE1 | CD1 | 107.6° | 109.8° |
NE1 | CE2 | CD2 | 107.4° | 107.1° |
NE1 | CD1 | CG | 110.6° | 110.0° |
NE1 | CD1 | HD1 | 124.7° | 125.0° |
CE2 | CD2 | CG | 108.0° | 106.0° |
CE2 | CD2 | CE3 | 117.9° | 119.9° |
CH2 | CZ3 | CE3 | 120.7° | 120.6° |
CH2 | CZ3 | HZ3 | 119.7° | 119.7° |
CZ3 | CH2 | HH2 | 120.4° | 119.7° |
CD1 | CG | CD2 | 106.4° | 107.0° |
CD1 | CG | CB | 124.2° | 126.5° |
CG | CD1 | HD1 | 124.7° | 125.1° |
CG | CD2 | CE3 | 134.0° | 134.0° |
CD2 | CG | CB | 129.4° | 126.5° |
CD2 | CE3 | CZ3 | 121.2° | 119.7° |
CD2 | CE3 | HE3 | 119.4° | 120.1° |
CZ3 | CE3 | HE3 | 119.4° | 120.1° |
CE3 | CZ3 | HZ3 | 119.7° | 119.7° |
CG | CB | CA | 110.5° | 109.5° |
CG | CB | OB | 112.3° | 109.5° |
CG | CB | HB2 | 109.2° | 109.5° |
O | C | CA | 115.9° | 119.9° |
O | C | OXT | 157.5° | 120.0° |
C | CA | CB | 109.1° | 109.5° |
C | CA | N | 110.9° | 109.5° |
C | CA | HA | 108.0° | 109.5° |
CA | C | OXT | 86.4° | 120.0° |
CA | CB | OB | 106.4° | 109.4° |
CB | CA | N | 111.9° | 109.5° |
CB | CA | HA | 107.2° | 109.4° |
CA | CB | HB2 | 107.9° | 109.4° |
OB | CB | HB2 | 110.5° | 109.5° |
CB | OB | H18 | 109.5° | 114.0° |
N | CA | HA | 109.6° | 109.5° |
CA | N | H | 109.5° | 111.0° |
CA | N | H2 | 109.4° | 111.0° |
H | N | H2 | 109.5° | 111.0° |
H8 | C2 | H9 | 109.5° | 109.5° |
H8 | C2 | H10 | 109.5° | 109.4° |
H9 | C2 | H10 | 109.5° | 109.5° |
H11 | C3 | H12 | 109.4° | 109.5° |
H11 | C3 | H13 | 109.5° | 109.5° |
H12 | C3 | H13 | 109.5° | 109.5° |
H20 | C5 | H21 | 109.5° | 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 | H20 | 109.0° | 106.8° |
O6 | C5 | C4 | H21 | 109.0° | 106.9° |
O6 | C5 | C4 | C1 | 105.6° | 106.9° |
O6 | C5 | C4 | H19 | 108.0° | 106.9° |
O6 | C5 | H20 | H21 | 145.7° | 147.1° |
C5 | C4 | C1 | C2 | 36.0° | 61.4° |
C5 | C4 | C1 | H19 | 146.4° | 146.9° |
C5 | C4 | C1 | C3 | 84.2° | 58.7° |
C5 | C4 | C1 | NE1 | 156.2° | 178.6° |
C4 | C5 | H20 | H21 | 145.7° | 147.0° |
O6 | C4 | C1 | C2 | 30.4° | 127.5° |
O6 | C4 | C1 | H19 | 147.2° | 146.9° |
O6 | C4 | C1 | C3 | 150.6° | 7.5° |
O6 | C4 | C1 | NE1 | 89.7° | 112.5° |
C2 | C1 | C4 | C3 | 120.2° | 120.0° |
C2 | C1 | C4 | NE1 | 120.1° | 120.0° |
C2 | C1 | C3 | NE1 | 121.0° | 120.0° |
C2 | C1 | NE1 | CE2 | 58.2° | 60.0° |
C2 | C1 | NE1 | CD1 | 123.6° | 120.3° |
C1 | C2 | H8 | H9 | 120.0° | 120.0° |
C1 | C2 | H8 | H10 | 120.0° | 120.0° |
C1 | C2 | H9 | H10 | 120.0° | 120.1° |
C2 | C1 | C3 | H11 | 180.0° | 180.0° |
C2 | C1 | C3 | H12 | 60.0° | 60.0° |
C2 | C1 | C3 | H13 | 60.0° | 60.0° |
C2 | C1 | C4 | H19 | 177.6° | 85.6° |
C4 | C1 | C3 | NE1 | 119.5° | 120.0° |
C4 | C1 | NE1 | CE2 | 60.8° | 180.0° |
C4 | C1 | NE1 | CD1 | 117.4° | 0.3° |
C4 | C1 | C2 | H8 | 180.0° | 180.0° |
C4 | C1 | C2 | H9 | 60.0° | 60.0° |
C4 | C1 | C2 | H10 | 60.0° | 60.0° |
C4 | C1 | C3 | H11 | 60.5° | 60.0° |
C4 | C1 | C3 | H12 | 179.5° | 60.0° |
C4 | C1 | C3 | H13 | 59.5° | 180.0° |
C1 | C4 | C5 | H20 | 3.3° | 146.3° |
C1 | C4 | C5 | H21 | 145.4° | 0.0° |
C3 | C1 | NE1 | CE2 | 178.9° | 60.0° |
C3 | C1 | NE1 | CD1 | 3.0° | 119.7° |
C3 | C1 | C2 | H8 | 59.5° | 60.0° |
C3 | C1 | C2 | H9 | 179.5° | 60.0° |
C3 | C1 | C2 | H10 | 60.5° | 180.0° |
C1 | C3 | H11 | H12 | 120.0° | 120.0° |
C1 | C3 | H11 | H13 | 120.0° | 120.0° |
C1 | C3 | H12 | H13 | 120.0° | 120.0° |
C3 | C1 | C4 | H19 | 62.2° | 154.4° |
C1 | NE1 | CE2 | CZ2 | 0.9° | 0.3° |
C1 | NE1 | CE2 | CD1 | 178.4° | 179.7° |
C1 | NE1 | CE2 | CD2 | 179.5° | 180.0° |
C1 | NE1 | CD1 | CG | 178.5° | 179.8° |
C1 | NE1 | CD1 | HD1 | 1.5° | 0.3° |
NE1 | C1 | C2 | H8 | 60.8° | 60.0° |
NE1 | C1 | C2 | H9 | 59.2° | 180.0° |
NE1 | C1 | C2 | H10 | 179.2° | 60.0° |
NE1 | C1 | C3 | H11 | 59.0° | 60.0° |
NE1 | C1 | C3 | H12 | 61.0° | 180.0° |
NE1 | C1 | C3 | H13 | 179.0° | 60.0° |
NE1 | C1 | C4 | H19 | 57.5° | 34.4° |
CE2 | CZ2 | CH2 | HZ2 | 180.0° | 179.8° |
CZ2 | CE2 | NE1 | CD2 | 179.7° | 179.7° |
CZ2 | CE2 | NE1 | CD1 | 179.3° | 180.0° |
CE2 | CZ2 | CH2 | CZ3 | 0.7° | 0.5° |
CZ2 | CE2 | CD2 | CG | 178.6° | 179.8° |
CZ2 | CE2 | CD2 | CE3 | 0.4° | 0.2° |
CE2 | CZ2 | CH2 | HH2 | 179.3° | 179.8° |
CH2 | CZ2 | CE2 | NE1 | 178.8° | 179.9° |
CH2 | CZ2 | CE2 | CD2 | 0.8° | 0.4° |
CZ2 | CH2 | CZ3 | HH2 | 180.0° | 179.7° |
CZ2 | CH2 | CZ3 | CE3 | 0.1° | 0.3° |
CZ2 | CH2 | CZ3 | HZ3 | 179.9° | 179.7° |
CE2 | NE1 | CD1 | CG | 0.0° | 0.0° |
NE1 | CE2 | CD2 | CG | 1.7° | 0.4° |
NE1 | CE2 | CD2 | CE3 | 179.3° | 180.0° |
CE2 | NE1 | CD1 | HD1 | 180.0° | 180.0° |
NE1 | CE2 | CZ2 | HZ2 | 1.2° | 0.0° |
CD1 | NE1 | CE2 | CD2 | 1.0° | 0.3° |
NE1 | CD1 | CG | HD1 | 180.0° | 180.0° |
NE1 | CD1 | CG | CD2 | 1.0° | 0.2° |
NE1 | CD1 | CG | CB | 177.9° | 179.9° |
CE2 | CD2 | CG | CD1 | 1.7° | 0.4° |
CE2 | CD2 | CG | CE3 | 178.8° | 179.5° |
CE2 | CD2 | CE3 | CZ3 | 0.1° | 0.0° |
CE2 | CD2 | CG | CB | 178.4° | 179.9° |
CE2 | CD2 | CE3 | HE3 | 179.9° | 180.0° |
CD2 | CE2 | CZ2 | HZ2 | 179.1° | 179.7° |
CH2 | CZ3 | CE3 | CD2 | 0.3° | 0.0° |
CH2 | CZ3 | CE3 | HZ3 | 180.0° | 180.0° |
CH2 | CZ3 | CE3 | HE3 | 179.7° | 180.0° |
CZ3 | CH2 | CZ2 | HZ2 | 179.3° | 179.7° |
CD1 | CG | CD2 | CB | 176.7° | 179.7° |
CD1 | CG | CD2 | CE3 | 179.5° | 179.9° |
CD1 | CG | CB | CA | 98.4° | 95.0° |
CD1 | CG | CB | OB | 143.1° | 24.9° |
CD1 | CG | CB | HB2 | 20.1° | 145.0° |
CG | CD2 | CE3 | CZ3 | 178.9° | 179.5° |
CD2 | CG | CB | CA | 77.8° | 85.3° |
CD2 | CG | CB | OB | 40.8° | 154.7° |
CD2 | CG | CB | HB2 | 163.7° | 34.6° |
CD2 | CG | CD1 | HD1 | 179.0° | 179.8° |
CG | CD2 | CE3 | HE3 | 1.1° | 0.5° |
CD2 | CE3 | CZ3 | HE3 | 180.0° | 180.0° |
CE3 | CD2 | CG | CB | 2.8° | 0.4° |
CD2 | CE3 | CZ3 | HZ3 | 179.7° | 180.0° |
CE3 | CZ3 | CH2 | HH2 | 179.9° | 180.0° |
CG | CB | CA | C | 71.8° | 175.0° |
CG | CB | CA | OB | 122.1° | 120.0° |
CG | CB | CA | HB2 | 119.3° | 120.0° |
CG | CB | OB | HB2 | 122.2° | 120.1° |
CG | CB | CA | N | 165.1° | 55.0° |
CG | CB | CA | HA | 44.8° | 65.0° |
CB | CG | CD1 | HD1 | 2.1° | 0.1° |
CG | CB | OB | H18 | 180.0° | 60.0° |
O | C | CA | OXT | 177.3° | 180.0° |
O | C | CA | CB | 63.6° | 100.0° |
O | C | CA | N | 60.1° | 20.0° |
O | C | CA | HA | 179.8° | 140.0° |
O | C | OXT | HXT | 90.0° | 0.0° |
C | CA | CB | N | 123.1° | 120.1° |
C | CA | CB | HA | 116.7° | 120.0° |
C | CA | CB | OB | 166.0° | 55.0° |
C | CA | N | HA | 119.1° | 120.1° |
C | CA | CB | HB2 | 47.5° | 65.0° |
C | CA | N | H | 180.0° | 60.0° |
C | CA | N | H2 | 60.0° | 176.1° |
CA | C | OXT | HXT | 90.0° | 180.0° |
CA | CB | OB | HB2 | 116.8° | 119.9° |
CB | CA | N | HA | 118.8° | 119.9° |
CB | CA | N | H | 57.9° | 60.0° |
CB | CA | N | H2 | 177.9° | 63.9° |
CA | CB | OB | H18 | 59.0° | 60.0° |
CB | CA | C | OXT | 119.1° | 80.0° |
OB | CB | CA | N | 43.0° | 65.0° |
OB | CB | CA | HA | 77.3° | 175.0° |
N | CA | CB | HB2 | 75.6° | 175.0° |
CA | N | H | H2 | 120.0° | 123.9° |
N | CA | C | OXT | 117.2° | 160.0° |
HA | CA | CB | HB2 | 164.2° | 55.0° |
HA | CA | N | H | 60.9° | 180.0° |
HA | CA | N | H2 | 59.1° | 56.0° |
HA | CA | C | OXT | 2.9° | 40.0° |
HB2 | CB | OB | H18 | 57.8° | 179.9° |
H8 | C2 | H9 | H10 | 120.0° | 119.9° |
H11 | C3 | H12 | H13 | 120.0° | 120.0° |
HE3 | CE3 | CZ3 | HZ3 | 0.3° | 0.0° |
HZ3 | CZ3 | CH2 | HH2 | 0.1° | 0.0° |
HH2 | CH2 | CZ2 | HZ2 | 0.7° | 0.0° |
H19 | C4 | C5 | H20 | 143.1° | 0.1° |
H19 | C4 | C5 | H21 | 1.0° | 146.2° |