LSS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | doub | 1.21Å | 1.23Å | |
C1 | N2 | sing | 1.35Å | 1.35Å | |
C1 | CA | sing | 1.51Å | 1.52Å | |
N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
S1 | N2 | sing | 1.66Å | 1.55Å | |
S1 | O5 | sing | 1.52Å | 1.53Å | |
S1 | O1A | doub | 1.42Å | 1.41Å | |
S1 | O2A | doub | 1.42Å | 1.44Å | |
C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
O2 | C22 | sing | 1.43Å | 1.40Å | |
N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
O3 | C23 | sing | 1.43Å | 1.42Å | |
C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
C4 | N9 | sing | 1.37Å | 1.32Å | Aromatic |
N4 | CA | sing | 1.47Å | 1.47Å | |
O4 | C21 | sing | 1.44Å | 1.40Å | |
O4 | C24 | sing | 1.44Å | 1.43Å | |
C5 | C6 | doub | 1.41Å | 1.47Å | Aromatic |
C5 | N7 | sing | 1.35Å | 1.35Å | Aromatic |
O5 | C25 | sing | 1.43Å | 1.42Å | |
C6 | N6 | sing | 1.38Å | 1.36Å | |
C7 | C9 | sing | 1.53Å | 1.53Å | |
C7 | C10 | sing | 1.53Å | 1.52Å | |
C7 | C11 | sing | 1.53Å | 1.53Å | |
N7 | C8 | doub | 1.30Å | 1.35Å | Aromatic |
C8 | N9 | sing | 1.36Å | 1.37Å | Aromatic |
C9 | CA | sing | 1.53Å | 1.56Å | |
N9 | C21 | sing | 1.47Å | 1.46Å | |
C21 | C22 | sing | 1.55Å | 1.51Å | |
C22 | C23 | sing | 1.55Å | 1.51Å | |
C23 | C24 | sing | 1.54Å | 1.53Å | |
C24 | C25 | sing | 1.53Å | 1.52Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
N4 | HN4 | sing | 1.01Å | 1.00Å | |
N4 | HN4A | sing | 1.01Å | 1.00Å | |
N6 | HN6 | sing | 0.97Å | 1.00Å | |
N6 | HN6A | sing | 0.97Å | 1.00Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H9A | sing | 1.09Å | 1.10Å | |
CA | HA | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H10A | sing | 1.09Å | 1.10Å | |
C10 | H10B | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H11A | sing | 1.09Å | 1.10Å | |
C11 | H11B | sing | 1.09Å | 1.10Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C23 | H23 | sing | 1.09Å | 1.10Å | |
C24 | H24 | sing | 1.09Å | 1.10Å | |
C25 | H25 | sing | 1.09Å | 1.10Å | |
C25 | H25A | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | N2 | 123.3° | 120.0° |
O1 | C1 | CA | 119.0° | 120.0° |
N2 | C1 | CA | 117.6° | 120.0° |
C1 | N2 | S1 | 122.2° | 120.0° |
C1 | N2 | HN2 | 118.9° | 120.0° |
C1 | CA | N4 | 108.0° | 109.5° |
C1 | CA | C9 | 109.9° | 109.5° |
C1 | CA | HA | 107.8° | 109.5° |
C2 | N1 | C6 | 119.8° | 121.2° |
N1 | C2 | N3 | 124.0° | 122.5° |
N1 | C2 | H2 | 118.0° | 118.8° |
N1 | C6 | C5 | 118.2° | 118.4° |
N1 | C6 | N6 | 122.3° | 120.8° |
N2 | S1 | O5 | 113.1° | 107.2° |
N2 | S1 | O1A | 110.7° | 106.4° |
N2 | S1 | O2A | 107.3° | 106.4° |
S1 | N2 | HN2 | 118.9° | 119.9° |
O5 | S1 | O1A | 102.6° | 106.4° |
O5 | S1 | O2A | 108.6° | 106.4° |
S1 | O5 | C25 | 118.5° | 114.0° |
O1A | S1 | O2A | 114.7° | 123.2° |
C2 | N3 | C4 | 119.4° | 120.6° |
N3 | C2 | H2 | 118.0° | 118.8° |
O2 | C22 | C21 | 112.5° | 110.9° |
O2 | C22 | C23 | 115.6° | 110.9° |
C22 | O2 | HO2 | 109.5° | 114.0° |
O2 | C22 | H22 | 109.1° | 110.8° |
N3 | C4 | C5 | 120.3° | 119.1° |
N3 | C4 | N9 | 133.1° | 134.9° |
O3 | C23 | C22 | 110.3° | 110.5° |
O3 | C23 | C24 | 111.3° | 110.5° |
C23 | O3 | HO3 | 109.5° | 114.0° |
O3 | C23 | H23 | 112.5° | 110.4° |
C5 | C4 | N9 | 106.6° | 106.0° |
C4 | C5 | C6 | 118.1° | 118.2° |
C4 | C5 | N7 | 109.6° | 107.1° |
C4 | N9 | C8 | 108.7° | 107.4° |
C4 | N9 | C21 | 124.5° | 126.3° |
N4 | CA | C9 | 115.3° | 109.4° |
CA | N4 | HN4 | 109.5° | 110.9° |
CA | N4 | HN4A | 109.5° | 111.0° |
N4 | CA | HA | 108.3° | 109.5° |
C21 | O4 | C24 | 109.6° | 107.0° |
O4 | C21 | N9 | 113.5° | 110.6° |
O4 | C21 | C22 | 102.7° | 103.5° |
O4 | C21 | H21 | 110.9° | 110.6° |
O4 | C24 | C23 | 107.8° | 107.2° |
O4 | C24 | C25 | 110.4° | 109.9° |
O4 | C24 | H24 | 109.4° | 109.8° |
C6 | C5 | N7 | 132.3° | 134.7° |
C5 | C6 | N6 | 119.5° | 120.8° |
C5 | N7 | C8 | 106.3° | 109.5° |
O5 | C25 | C24 | 109.1° | 109.4° |
O5 | C25 | H25 | 109.6° | 109.5° |
O5 | C25 | H25A | 109.6° | 109.4° |
C6 | N6 | HN6 | 109.5° | 120.0° |
C6 | N6 | HN6A | 109.4° | 120.0° |
C9 | C7 | C10 | 110.4° | 109.4° |
C9 | C7 | C11 | 112.0° | 109.5° |
C7 | C9 | CA | 116.5° | 109.5° |
C9 | C7 | H7 | 109.0° | 109.5° |
C7 | C9 | H9 | 107.7° | 109.4° |
C7 | C9 | H9A | 107.7° | 109.5° |
C10 | C7 | C11 | 107.2° | 109.5° |
C10 | C7 | H7 | 109.2° | 109.4° |
C7 | C10 | H10 | 109.5° | 109.5° |
C7 | C10 | H10A | 109.5° | 109.5° |
C7 | C10 | H10B | 109.5° | 109.5° |
C11 | C7 | H7 | 109.0° | 109.5° |
C7 | C11 | H11 | 109.5° | 109.5° |
C7 | C11 | H11A | 109.5° | 109.5° |
C7 | C11 | H11B | 109.5° | 109.5° |
N7 | C8 | N9 | 108.9° | 109.9° |
N7 | C8 | H8 | 125.5° | 125.1° |
C8 | N9 | C21 | 126.8° | 126.3° |
N9 | C8 | H8 | 125.6° | 125.0° |
CA | C9 | H9 | 107.7° | 109.5° |
CA | C9 | H9A | 107.7° | 109.5° |
C9 | CA | HA | 107.3° | 109.5° |
N9 | C21 | C22 | 110.3° | 110.6° |
N9 | C21 | H21 | 109.9° | 110.5° |
C21 | C22 | C23 | 103.8° | 102.1° |
C22 | C21 | H21 | 109.3° | 110.7° |
C21 | C22 | H22 | 107.7° | 110.9° |
C22 | C23 | C24 | 99.9° | 104.2° |
C23 | C22 | H22 | 107.7° | 111.0° |
C22 | C23 | H23 | 111.2° | 110.5° |
C23 | C24 | C25 | 112.9° | 109.9° |
C24 | C23 | H23 | 110.9° | 110.6° |
C23 | C24 | H24 | 108.1° | 109.9° |
C25 | C24 | H24 | 108.1° | 110.0° |
C24 | C25 | H25 | 109.5° | 109.5° |
C24 | C25 | H25A | 109.6° | 109.4° |
HN4 | N4 | HN4A | 109.5° | 111.0° |
HN6 | N6 | HN6A | 109.5° | 120.0° |
H9 | C9 | H9A | 109.5° | 109.5° |
H10 | C10 | H10A | 109.5° | 109.4° |
H10 | C10 | H10B | 109.5° | 109.5° |
H10A | C10 | H10B | 109.5° | 109.5° |
H11 | C11 | H11A | 109.5° | 109.5° |
H11 | C11 | H11B | 109.5° | 109.4° |
H11A | C11 | H11B | 109.5° | 109.5° |
H25 | C25 | H25A | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | N2 | CA | 176.2° | 179.7° |
O1 | C1 | N2 | S1 | 0.2° | 0.1° |
O1 | C1 | CA | N4 | 171.3° | 19.9° |
O1 | C1 | CA | C9 | 62.2° | 100.0° |
O1 | C1 | N2 | HN2 | 179.8° | 180.0° |
O1 | C1 | CA | HA | 54.5° | 140.0° |
C1 | N2 | S1 | HN2 | 180.0° | 179.9° |
C1 | N2 | S1 | O5 | 58.1° | 65.0° |
C1 | N2 | S1 | O1A | 56.4° | 178.5° |
C1 | N2 | S1 | O2A | 177.8° | 48.5° |
N2 | C1 | CA | N4 | 5.1° | 159.7° |
N2 | C1 | CA | C9 | 121.5° | 80.3° |
N2 | C1 | CA | HA | 121.9° | 39.7° |
CA | C1 | N2 | S1 | 176.0° | 179.7° |
C1 | CA | N4 | C9 | 123.3° | 120.0° |
C1 | CA | N4 | HA | 116.5° | 120.1° |
C1 | CA | C9 | C7 | 173.8° | 175.5° |
C1 | CA | C9 | HA | 116.9° | 120.1° |
CA | C1 | N2 | HN2 | 4.0° | 0.4° |
C1 | CA | N4 | HN4 | 180.0° | 64.0° |
C1 | CA | N4 | HN4A | 60.0° | 59.9° |
C1 | CA | C9 | H9 | 52.8° | 55.6° |
C1 | CA | C9 | H9A | 65.2° | 64.4° |
N1 | C2 | N3 | H2 | 180.0° | 179.9° |
N1 | C2 | N3 | C4 | 3.8° | 0.0° |
C2 | N1 | C6 | C5 | 1.9° | 0.1° |
C2 | N1 | C6 | N6 | 178.0° | 179.9° |
C6 | N1 | C2 | N3 | 0.6° | 0.1° |
N1 | C6 | C5 | C4 | 1.2° | 0.0° |
N1 | C6 | C5 | N6 | 179.9° | 180.0° |
N1 | C6 | C5 | N7 | 179.1° | 179.9° |
C6 | N1 | C2 | H2 | 179.4° | 180.0° |
N1 | C6 | N6 | HN6 | 0.0° | 0.0° |
N1 | C6 | N6 | HN6A | 120.0° | 180.0° |
N2 | S1 | O5 | O1A | 119.2° | 113.6° |
N2 | S1 | O5 | O2A | 119.0° | 113.5° |
N2 | S1 | O1A | O2A | 121.5° | 123.0° |
N2 | S1 | O5 | C25 | 51.9° | 75.0° |
O5 | S1 | O1A | O2A | 117.6° | 122.9° |
S1 | O5 | C25 | C24 | 169.0° | 180.0° |
O5 | S1 | N2 | HN2 | 121.9° | 115.1° |
S1 | O5 | C25 | H25 | 49.1° | 60.0° |
S1 | O5 | C25 | H25A | 71.0° | 60.1° |
O1A | S1 | O5 | C25 | 171.2° | 38.6° |
O1A | S1 | N2 | HN2 | 123.6° | 1.5° |
O2A | S1 | O5 | C25 | 67.1° | 171.5° |
O2A | S1 | N2 | HN2 | 2.2° | 131.4° |
C2 | N3 | C4 | C5 | 4.3° | 0.0° |
C2 | N3 | C4 | N9 | 178.0° | 179.9° |
O2 | C22 | C23 | O3 | 41.5° | 20.3° |
O2 | C22 | C21 | O4 | 166.1° | 155.2° |
O2 | C22 | C21 | N9 | 72.7° | 86.3° |
O2 | C22 | C21 | C23 | 125.6° | 118.2° |
O2 | C22 | C21 | H22 | 120.3° | 123.5° |
O2 | C22 | C23 | H22 | 122.3° | 123.6° |
O2 | C22 | C23 | C24 | 158.8° | 139.1° |
O2 | C22 | C21 | H21 | 48.3° | 36.7° |
O2 | C22 | C23 | H23 | 84.1° | 102.1° |
N3 | C4 | C5 | N9 | 178.2° | 180.0° |
N3 | C4 | C5 | C6 | 1.9° | 0.0° |
N3 | C4 | C5 | N7 | 177.9° | 180.0° |
N3 | C4 | N9 | C8 | 177.6° | 179.9° |
N3 | C4 | N9 | C21 | 3.4° | 0.0° |
C4 | N3 | C2 | H2 | 176.2° | 180.0° |
O3 | C23 | C24 | O4 | 97.9° | 120.7° |
O3 | C23 | C22 | C21 | 82.2° | 97.8° |
O3 | C23 | C22 | C24 | 117.3° | 118.7° |
O3 | C23 | C22 | H23 | 125.6° | 122.4° |
O3 | C23 | C24 | H23 | 126.1° | 122.5° |
O3 | C23 | C24 | C25 | 139.8° | 119.9° |
O3 | C23 | C22 | H22 | 163.8° | 144.0° |
O3 | C23 | C24 | H24 | 20.3° | 1.4° |
C4 | C5 | C6 | N7 | 179.7° | 179.9° |
C4 | C5 | C6 | N6 | 178.7° | 180.0° |
C4 | C5 | N7 | C8 | 0.2° | 0.0° |
C5 | C4 | N9 | C8 | 0.3° | 0.0° |
C5 | C4 | N9 | C21 | 178.7° | 180.0° |
C4 | N9 | C21 | O4 | 118.0° | 156.5° |
N9 | C4 | C5 | C6 | 179.9° | 179.9° |
N9 | C4 | C5 | N7 | 0.4° | 0.0° |
C4 | N9 | C8 | N7 | 0.2° | 0.0° |
C4 | N9 | C8 | C21 | 179.0° | 180.0° |
C4 | N9 | C21 | C22 | 127.4° | 89.5° |
C4 | N9 | C8 | H8 | 179.8° | 179.9° |
C4 | N9 | C21 | H21 | 6.8° | 33.6° |
N4 | CA | C9 | C7 | 63.9° | 64.5° |
N4 | CA | C9 | HA | 120.8° | 120.0° |
CA | N4 | HN4 | HN4A | 120.0° | 123.9° |
N4 | CA | C9 | H9 | 175.1° | 175.5° |
N4 | CA | C9 | H9A | 57.1° | 55.5° |
O4 | C21 | N9 | C8 | 63.1° | 23.5° |
O4 | C21 | N9 | C22 | 114.6° | 114.1° |
O4 | C21 | N9 | H21 | 124.8° | 122.9° |
O4 | C21 | C22 | H21 | 117.7° | 118.6° |
O4 | C21 | C22 | C23 | 40.4° | 37.0° |
C21 | O4 | C24 | C23 | 6.4° | 26.5° |
C21 | O4 | C24 | C25 | 130.2° | 145.9° |
O4 | C21 | C22 | H22 | 73.6° | 81.2° |
C21 | O4 | C24 | H24 | 110.9° | 92.9° |
O4 | C24 | C25 | O5 | 60.9° | 66.5° |
C24 | O4 | C21 | N9 | 147.8° | 158.6° |
C24 | O4 | C21 | C22 | 28.8° | 40.1° |
O4 | C24 | C23 | C22 | 18.6° | 2.0° |
O4 | C24 | C23 | C25 | 122.2° | 119.4° |
O4 | C24 | C23 | H24 | 118.2° | 119.4° |
O4 | C24 | C25 | H24 | 119.7° | 121.1° |
C24 | O4 | C21 | H21 | 87.9° | 78.6° |
O4 | C24 | C23 | H23 | 135.9° | 116.7° |
O4 | C24 | C25 | H25 | 179.2° | 53.5° |
O4 | C24 | C25 | H25A | 59.1° | 173.6° |
C6 | C5 | N7 | C8 | 180.0° | 179.9° |
C5 | C6 | N6 | HN6 | 179.9° | 180.0° |
C5 | C6 | N6 | HN6A | 59.9° | 0.1° |
N7 | C5 | C6 | N6 | 1.0° | 0.1° |
C5 | N7 | C8 | N9 | 0.0° | 0.0° |
C5 | N7 | C8 | H8 | 180.0° | 179.9° |
O5 | C25 | C24 | C23 | 59.9° | 175.7° |
O5 | C25 | C24 | H25 | 119.9° | 120.1° |
O5 | C25 | C24 | H25A | 120.0° | 119.9° |
O5 | C25 | C24 | H24 | 179.4° | 54.5° |
O5 | C25 | H25 | H25A | 120.2° | 120.0° |
C6 | N6 | HN6 | HN6A | 120.0° | 180.0° |
C9 | C7 | C10 | C11 | 122.3° | 120.0° |
C9 | C7 | C10 | H7 | 119.8° | 120.0° |
C9 | C7 | C11 | H7 | 120.7° | 120.1° |
C7 | C9 | CA | H9 | 121.0° | 119.9° |
C7 | C9 | CA | H9A | 121.0° | 120.1° |
C7 | C9 | H9 | H9A | 116.8° | 120.0° |
C7 | C9 | CA | HA | 56.9° | 55.4° |
C9 | C7 | C10 | H10 | 180.0° | 59.6° |
C9 | C7 | C10 | H10A | 60.0° | 179.5° |
C9 | C7 | C10 | H10B | 60.0° | 60.4° |
C9 | C7 | C11 | H11 | 180.0° | 60.0° |
C9 | C7 | C11 | H11A | 60.0° | 180.0° |
C9 | C7 | C11 | H11B | 60.0° | 59.9° |
C10 | C7 | C11 | H7 | 118.0° | 120.0° |
C10 | C7 | C9 | CA | 171.3° | 174.1° |
C10 | C7 | C9 | H9 | 67.7° | 65.9° |
C10 | C7 | C9 | H9A | 50.3° | 54.1° |
C7 | C10 | H10 | H10A | 120.0° | 119.9° |
C7 | C10 | H10 | H10B | 120.0° | 120.1° |
C7 | C10 | H10A | H10B | 120.0° | 120.1° |
C10 | C7 | C11 | H11 | 58.7° | 180.0° |
C10 | C7 | C11 | H11A | 61.3° | 60.0° |
C10 | C7 | C11 | H11B | 178.7° | 60.0° |
C11 | C7 | C9 | CA | 69.3° | 65.8° |
C11 | C7 | C9 | H9 | 51.7° | 54.1° |
C11 | C7 | C9 | H9A | 169.7° | 174.1° |
C11 | C7 | C10 | H10 | 57.7° | 60.4° |
C11 | C7 | C10 | H10A | 177.7° | 59.5° |
C11 | C7 | C10 | H10B | 62.3° | 179.5° |
C7 | C11 | H11 | H11A | 120.0° | 120.0° |
C7 | C11 | H11 | H11B | 120.0° | 120.0° |
C7 | C11 | H11A | H11B | 120.0° | 120.0° |
N7 | C8 | N9 | H8 | 180.0° | 179.9° |
N7 | C8 | N9 | C21 | 178.8° | 180.0° |
C8 | N9 | C21 | C22 | 51.5° | 90.6° |
C8 | N9 | C21 | H21 | 172.1° | 146.4° |
C9 | CA | N4 | HN4 | 56.7° | 176.1° |
C9 | CA | N4 | HN4A | 176.7° | 60.0° |
CA | C9 | C7 | H7 | 51.3° | 54.2° |
CA | C9 | H9 | H9A | 116.8° | 120.0° |
N9 | C21 | C22 | H21 | 121.0° | 122.9° |
N9 | C21 | C22 | C23 | 161.7° | 155.5° |
C21 | N9 | C8 | H8 | 1.2° | 0.2° |
N9 | C21 | C22 | H22 | 47.6° | 37.3° |
C21 | C22 | C23 | H22 | 114.0° | 118.2° |
C21 | C22 | C23 | C24 | 35.1° | 20.9° |
C21 | C22 | O2 | HO2 | 180.0° | 179.9° |
C21 | C22 | C23 | H23 | 152.3° | 139.7° |
C22 | C23 | C24 | H23 | 117.3° | 118.8° |
C22 | C23 | C24 | C25 | 103.6° | 121.4° |
C23 | C22 | O2 | HO2 | 61.0° | 67.4° |
C22 | C23 | O3 | HO3 | 180.0° | 61.4° |
C23 | C22 | C21 | H21 | 77.3° | 81.6° |
C22 | C23 | C24 | H24 | 136.8° | 117.3° |
C23 | C24 | C25 | H24 | 119.5° | 121.2° |
C24 | C23 | O3 | HO3 | 70.0° | 176.2° |
C24 | C23 | C22 | H22 | 78.9° | 97.3° |
C23 | C24 | C25 | H25 | 60.1° | 64.2° |
C23 | C24 | C25 | H25A | 179.8° | 55.8° |
C25 | C24 | C23 | H23 | 13.7° | 2.7° |
C24 | C25 | H25 | H25A | 120.2° | 120.0° |
HO2 | O2 | C22 | H22 | 60.5° | 56.3° |
HO3 | O3 | C23 | H23 | 55.2° | 61.1° |
HN4 | N4 | CA | HA | 63.5° | 56.1° |
HN4A | N4 | CA | HA | 56.5° | 180.0° |
H7 | C7 | C9 | H9 | 172.3° | 174.2° |
H7 | C7 | C9 | H9A | 69.7° | 65.8° |
H7 | C7 | C10 | H10 | 60.2° | 179.6° |
H7 | C7 | C10 | H10A | 59.8° | 60.5° |
H7 | C7 | C10 | H10B | 179.8° | 59.5° |
H7 | C7 | C11 | H11 | 59.3° | 60.1° |
H7 | C7 | C11 | H11A | 179.3° | 59.9° |
H7 | C7 | C11 | H11B | 60.7° | NaN° |
H9 | C9 | CA | HA | 64.1° | 64.5° |
H9A | C9 | CA | HA | 177.9° | 175.5° |
H10 | C10 | H10A | H10B | 120.0° | 120.0° |
H11 | C11 | H11A | H11B | 120.0° | 119.9° |
H21 | C21 | C22 | H22 | 168.6° | 160.2° |
H22 | C22 | C23 | H23 | 38.2° | 21.5° |
H23 | C23 | C24 | H24 | 105.9° | 123.9° |
H24 | C24 | C25 | H25 | 59.5° | 174.6° |
H24 | C24 | C25 | H25A | 60.6° | 65.4° |