LSV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O30 | C29 | sing | 1.43Å | 1.39Å | |
C29 | C2 | sing | 1.53Å | 1.53Å | |
C2 | C1 | sing | 1.53Å | 1.52Å | |
C2 | O10 | sing | 1.44Å | 1.40Å | |
C2 | C3 | sing | 1.55Å | 1.54Å | |
O10 | C9 | sing | 1.36Å | 1.32Å | |
C3 | C4 | sing | 1.52Å | 1.49Å | |
C9 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
C9 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
C8 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
C12 | C13 | sing | 1.53Å | 1.52Å | |
C12 | N11 | sing | 1.47Å | 1.44Å | |
C7 | N11 | sing | 1.40Å | 1.38Å | |
C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
C13 | O14 | sing | 1.43Å | 1.40Å | |
N11 | C16 | sing | 1.47Å | 1.43Å | |
C6 | N17 | sing | 1.40Å | 1.40Å | |
O14 | C15 | sing | 1.43Å | 1.38Å | |
C16 | C15 | sing | 1.53Å | 1.51Å | |
N17 | C18 | sing | 1.35Å | 1.34Å | |
O19 | C18 | doub | 1.22Å | 1.16Å | |
C18 | C20 | sing | 1.47Å | 1.45Å | |
N25 | C26 | doub | 1.31Å | 1.29Å | Aromatic |
N25 | C24 | sing | 1.33Å | 1.32Å | Aromatic |
C20 | C24 | doub | 1.41Å | 1.38Å | Aromatic |
C20 | C21 | sing | 1.41Å | 1.40Å | Aromatic |
C26 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
C24 | N23 | sing | 1.37Å | 1.35Å | Aromatic |
C21 | N22 | doub | 1.31Å | 1.26Å | Aromatic |
N23 | N22 | sing | 1.40Å | 1.34Å | Aromatic |
N23 | C28 | sing | 1.36Å | 1.35Å | Aromatic |
C27 | C28 | doub | 1.36Å | 1.34Å | Aromatic |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C8 | H2 | sing | 1.08Å | 1.08Å | |
C12 | H3 | sing | 1.09Å | 1.10Å | |
C12 | H4 | sing | 1.09Å | 1.10Å | |
C13 | H5 | sing | 1.09Å | 1.10Å | |
C13 | H6 | sing | 1.09Å | 1.10Å | |
C3 | H7 | sing | 1.09Å | 1.10Å | |
C3 | H8 | sing | 1.09Å | 1.10Å | |
C1 | H9 | sing | 1.09Å | 1.10Å | |
C1 | H10 | sing | 1.09Å | 1.10Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C15 | H12 | sing | 1.09Å | 1.10Å | |
C15 | H13 | sing | 1.09Å | 1.10Å | |
C16 | H14 | sing | 1.09Å | 1.10Å | |
C16 | H15 | sing | 1.09Å | 1.10Å | |
N17 | H16 | sing | 0.97Å | 1.00Å | |
C21 | H17 | sing | 1.08Å | 1.08Å | |
C26 | H18 | sing | 1.08Å | 1.08Å | |
C27 | H19 | sing | 1.08Å | 1.08Å | |
C28 | H20 | sing | 1.08Å | 1.08Å | |
C29 | H21 | sing | 1.09Å | 1.10Å | |
C29 | H22 | sing | 1.09Å | 1.10Å | |
O30 | H23 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O30 | C29 | C2 | 113.4° | 109.5° |
O30 | C29 | H21 | 108.5° | 109.5° |
O30 | C29 | H22 | 108.5° | 109.5° |
C29 | O30 | H23 | 109.5° | 114.0° |
C29 | C2 | C1 | 110.5° | 110.7° |
C29 | C2 | O10 | 111.9° | 110.7° |
C29 | C2 | C3 | 112.1° | 110.9° |
C2 | C29 | H21 | 108.5° | 109.5° |
C2 | C29 | H22 | 108.5° | 109.5° |
C1 | C2 | O10 | 110.2° | 110.7° |
C1 | C2 | C3 | 107.9° | 110.7° |
C2 | C1 | H9 | 109.5° | 109.5° |
C2 | C1 | H10 | 109.5° | 109.5° |
C2 | C1 | H11 | 109.5° | 109.5° |
O10 | C2 | C3 | 104.0° | 102.8° |
C2 | O10 | C9 | 111.9° | 109.1° |
C2 | C3 | C4 | 103.8° | 101.9° |
C2 | C3 | H7 | 110.9° | 110.9° |
C2 | C3 | H8 | 110.9° | 111.0° |
O10 | C9 | C8 | 128.7° | 129.8° |
O10 | C9 | C4 | 112.8° | 111.2° |
C3 | C4 | C9 | 106.4° | 107.0° |
C3 | C4 | C5 | 132.8° | 132.0° |
C4 | C3 | H7 | 110.9° | 110.9° |
C4 | C3 | H8 | 110.9° | 110.9° |
C8 | C9 | C4 | 118.6° | 119.0° |
C9 | C8 | C7 | 121.5° | 120.3° |
C9 | C8 | H2 | 119.3° | 119.8° |
C9 | C4 | C5 | 120.8° | 121.0° |
C8 | C7 | N11 | 121.1° | 119.9° |
C8 | C7 | C6 | 120.3° | 120.1° |
C7 | C8 | H2 | 119.3° | 119.9° |
C4 | C5 | C6 | 121.3° | 120.0° |
C4 | C5 | H1 | 119.4° | 120.0° |
C13 | C12 | N11 | 110.1° | 109.3° |
C12 | C13 | O14 | 113.9° | 109.3° |
C13 | C12 | H3 | 109.3° | 109.5° |
C13 | C12 | H4 | 109.3° | 109.5° |
C12 | C13 | H5 | 108.3° | 109.5° |
C12 | C13 | H6 | 108.3° | 109.5° |
C12 | N11 | C7 | 116.8° | 111.0° |
C12 | N11 | C16 | 111.0° | 110.8° |
N11 | C12 | H3 | 109.3° | 109.5° |
N11 | C12 | H4 | 109.3° | 109.6° |
N11 | C7 | C6 | 118.7° | 119.9° |
C7 | N11 | C16 | 115.4° | 111.0° |
C7 | C6 | C5 | 117.6° | 119.6° |
C7 | C6 | N17 | 117.4° | 120.2° |
C5 | C6 | N17 | 124.9° | 120.3° |
C6 | C5 | H1 | 119.4° | 120.0° |
C13 | O14 | C15 | 112.5° | 113.7° |
O14 | C13 | H5 | 108.3° | 109.5° |
O14 | C13 | H6 | 108.3° | 109.5° |
N11 | C16 | C15 | 112.7° | 109.2° |
N11 | C16 | H14 | 108.7° | 109.5° |
N11 | C16 | H15 | 108.7° | 109.5° |
C6 | N17 | C18 | 129.3° | 120.0° |
C6 | N17 | H16 | 115.4° | 120.1° |
O14 | C15 | C16 | 110.2° | 109.2° |
O14 | C15 | H12 | 109.3° | 109.6° |
O14 | C15 | H13 | 109.3° | 109.5° |
C16 | C15 | H12 | 109.3° | 109.5° |
C16 | C15 | H13 | 109.3° | 109.5° |
C15 | C16 | H14 | 108.6° | 109.5° |
C15 | C16 | H15 | 108.7° | 109.5° |
N17 | C18 | O19 | 122.7° | 120.0° |
N17 | C18 | C20 | 117.9° | 120.0° |
C18 | N17 | H16 | 115.4° | 119.9° |
O19 | C18 | C20 | 119.1° | 120.0° |
C18 | C20 | C24 | 128.0° | 126.5° |
C18 | C20 | C21 | 126.8° | 126.6° |
C26 | N25 | C24 | 121.6° | 120.9° |
N25 | C26 | C27 | 120.2° | 120.1° |
N25 | C26 | H18 | 119.9° | 120.0° |
N25 | C24 | C20 | 132.9° | 132.5° |
N25 | C24 | N23 | 120.1° | 120.8° |
C24 | C20 | C21 | 105.1° | 106.9° |
C20 | C24 | N23 | 107.0° | 106.7° |
C20 | C21 | N22 | 109.2° | 108.8° |
C20 | C21 | H17 | 125.4° | 125.6° |
C26 | C27 | C28 | 118.5° | 119.4° |
C27 | C26 | H18 | 119.9° | 119.9° |
C26 | C27 | H19 | 120.8° | 120.3° |
C24 | N23 | N22 | 107.8° | 108.1° |
C24 | N23 | C28 | 119.8° | 119.7° |
C21 | N22 | N23 | 110.9° | 109.5° |
N22 | C21 | H17 | 125.4° | 125.6° |
N22 | N23 | C28 | 132.4° | 132.1° |
N23 | C28 | C27 | 119.8° | 119.1° |
N23 | C28 | H20 | 120.1° | 120.4° |
C28 | C27 | H19 | 120.8° | 120.3° |
C27 | C28 | H20 | 120.1° | 120.5° |
H3 | C12 | H4 | 109.5° | 109.5° |
H5 | C13 | H6 | 109.5° | 109.6° |
H7 | C3 | H8 | 109.4° | 110.9° |
H9 | C1 | H10 | 109.5° | 109.4° |
H9 | C1 | H11 | 109.5° | 109.4° |
H10 | C1 | H11 | 109.5° | 109.5° |
H12 | C15 | H13 | 109.5° | 109.5° |
H14 | C16 | H15 | 109.5° | 109.6° |
H21 | C29 | H22 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O30 | C29 | C2 | H21 | 120.6° | 120.0° |
O30 | C29 | C2 | H22 | 120.6° | 120.0° |
O30 | C29 | C2 | C1 | 68.7° | 59.3° |
O30 | C29 | C2 | O10 | 54.5° | 63.9° |
O30 | C29 | C2 | C3 | 170.9° | 177.4° |
O30 | C29 | H21 | H22 | 118.2° | 120.0° |
C29 | C2 | C1 | O10 | 124.2° | 123.2° |
C29 | C2 | C1 | C3 | 122.9° | 123.4° |
C29 | C2 | O10 | C3 | 121.2° | 118.5° |
C29 | C2 | O10 | C9 | 110.5° | 146.4° |
C29 | C2 | C3 | C4 | 110.8° | 143.6° |
C29 | C2 | C3 | H7 | 130.1° | 25.6° |
C29 | C2 | C3 | H8 | 8.3° | 98.2° |
C29 | C2 | C1 | H9 | 180.0° | 61.7° |
C29 | C2 | C1 | H10 | 60.0° | 58.2° |
C29 | C2 | C1 | H11 | 60.0° | 178.3° |
C2 | C29 | H21 | H22 | 118.2° | 120.0° |
C2 | C29 | O30 | H23 | 180.0° | 180.0° |
C1 | C2 | O10 | C3 | 115.5° | 118.3° |
C1 | C2 | O10 | C9 | 126.1° | 90.4° |
C1 | C2 | C3 | C4 | 127.3° | 93.1° |
C1 | C2 | C3 | H7 | 8.1° | 148.8° |
C1 | C2 | C3 | H8 | 113.7° | 25.1° |
C2 | C1 | H9 | H10 | 120.0° | 120.0° |
C2 | C1 | H9 | H11 | 120.0° | 120.0° |
C2 | C1 | H10 | H11 | 120.0° | 120.0° |
C1 | C2 | C29 | H21 | 51.9° | 179.3° |
C1 | C2 | C29 | H22 | 170.7° | 60.7° |
O10 | C2 | C3 | C4 | 10.2° | 25.3° |
C2 | O10 | C9 | C8 | 172.5° | 161.2° |
C2 | O10 | C9 | C4 | 6.8° | 19.4° |
O10 | C2 | C3 | H7 | 108.9° | 92.8° |
O10 | C2 | C3 | H8 | 129.3° | 143.4° |
O10 | C2 | C1 | H9 | 55.8° | 61.4° |
O10 | C2 | C1 | H10 | 64.2° | 178.6° |
O10 | C2 | C1 | H11 | 175.9° | 58.6° |
O10 | C2 | C29 | H21 | 175.1° | 56.2° |
O10 | C2 | C29 | H22 | 66.0° | 176.1° |
C3 | C2 | O10 | C9 | 10.6° | 27.9° |
C2 | C3 | C4 | H7 | 119.1° | 118.1° |
C2 | C3 | C4 | H8 | 119.1° | 118.2° |
C2 | C3 | C4 | C9 | 6.7° | 15.1° |
C2 | C3 | C4 | C5 | 172.2° | 164.4° |
C2 | C3 | H7 | H8 | 122.6° | 123.8° |
C3 | C2 | C1 | H9 | 57.1° | 174.8° |
C3 | C2 | C1 | H10 | 177.1° | 65.2° |
C3 | C2 | C1 | H11 | 62.9° | 54.8° |
C3 | C2 | C29 | H21 | 68.5° | 57.4° |
C3 | C2 | C29 | H22 | 50.3° | 62.6° |
O10 | C9 | C4 | C3 | 0.5° | 1.4° |
O10 | C9 | C8 | C4 | 179.3° | 179.4° |
O10 | C9 | C8 | C7 | 178.5° | 179.1° |
O10 | C9 | C4 | C5 | 178.6° | 178.9° |
O10 | C9 | C8 | H2 | 1.6° | 0.9° |
C3 | C4 | C9 | C8 | 179.9° | 179.0° |
C3 | C4 | C9 | C5 | 179.0° | 179.6° |
C3 | C4 | C5 | C6 | 178.6° | 179.1° |
C3 | C4 | C5 | H1 | 1.4° | 0.8° |
C4 | C3 | H7 | H8 | 122.6° | 123.7° |
C9 | C8 | C7 | H2 | 180.0° | 180.0° |
C8 | C9 | C4 | C5 | 0.9° | 0.6° |
C9 | C8 | C7 | N11 | 180.0° | 180.0° |
C9 | C8 | C7 | C6 | 0.1° | 0.0° |
C4 | C9 | C8 | C7 | 0.9° | 0.4° |
C9 | C4 | C5 | C6 | 0.1° | 0.4° |
C9 | C4 | C5 | H1 | 179.8° | 179.7° |
C4 | C9 | C8 | H2 | 179.1° | 179.6° |
C9 | C4 | C3 | H7 | 112.4° | 102.9° |
C9 | C4 | C3 | H8 | 125.8° | 133.4° |
C8 | C7 | N11 | C12 | 72.1° | 60.0° |
C8 | C7 | N11 | C6 | 179.9° | 180.0° |
C8 | C7 | C6 | C5 | 1.1° | 0.2° |
C8 | C7 | N11 | C16 | 61.1° | 63.6° |
C8 | C7 | C6 | N17 | 178.4° | 179.9° |
C4 | C5 | C6 | C7 | 1.1° | 0.0° |
C4 | C5 | C6 | H1 | 180.0° | 179.9° |
C4 | C5 | C6 | N17 | 178.2° | 179.9° |
C5 | C4 | C3 | H7 | 68.7° | 77.5° |
C5 | C4 | C3 | H8 | 53.1° | 46.2° |
C13 | C12 | N11 | H3 | 120.1° | 119.9° |
C13 | C12 | N11 | H4 | 120.1° | 120.0° |
C13 | C12 | N11 | C7 | 174.2° | 177.6° |
C12 | C13 | O14 | H5 | 120.7° | 119.9° |
C12 | C13 | O14 | H6 | 120.6° | 119.9° |
C13 | C12 | N11 | C16 | 50.7° | 58.6° |
C12 | C13 | O14 | C15 | 54.9° | 58.7° |
C13 | C12 | H3 | H4 | 119.7° | 120.1° |
C12 | C13 | H5 | H6 | 118.0° | 120.1° |
C12 | N11 | C7 | C16 | 133.2° | 123.6° |
C12 | N11 | C7 | C6 | 107.8° | 120.0° |
N11 | C12 | C13 | O14 | 51.4° | 56.8° |
C12 | N11 | C16 | C15 | 54.7° | 58.6° |
N11 | C12 | H3 | H4 | 119.7° | 120.1° |
N11 | C12 | C13 | H5 | 69.2° | 63.1° |
N11 | C12 | C13 | H6 | 172.1° | 176.8° |
C12 | N11 | C16 | H14 | 65.8° | 61.3° |
C12 | N11 | C16 | H15 | 175.2° | 178.6° |
N11 | C7 | C6 | C5 | 179.0° | 179.8° |
N11 | C7 | C6 | N17 | 1.7° | 0.1° |
C7 | N11 | C16 | C15 | 169.5° | 177.6° |
N11 | C7 | C8 | H2 | 0.0° | 0.0° |
C7 | N11 | C12 | H3 | 65.7° | 62.5° |
C7 | N11 | C12 | H4 | 54.1° | 57.7° |
C7 | N11 | C16 | H14 | 70.0° | 62.5° |
C7 | N11 | C16 | H15 | 49.0° | 57.7° |
C7 | C6 | C5 | N17 | 177.1° | 180.0° |
C6 | C7 | N11 | C16 | 119.0° | 116.4° |
C7 | C6 | N17 | C18 | 174.9° | 145.4° |
C7 | C6 | C5 | H1 | 178.8° | 179.9° |
C6 | C7 | C8 | H2 | 179.9° | 180.0° |
C7 | C6 | N17 | H16 | 5.1° | 34.6° |
C5 | C6 | N17 | C18 | 8.0° | 34.5° |
C5 | C6 | N17 | H16 | 172.0° | 145.4° |
C13 | O14 | C15 | C16 | 55.4° | 58.7° |
O14 | C13 | C12 | H3 | 68.7° | 63.1° |
O14 | C13 | C12 | H4 | 171.5° | 176.8° |
O14 | C13 | H5 | H6 | 118.0° | 120.1° |
C13 | O14 | C15 | H12 | 64.6° | 61.2° |
C13 | O14 | C15 | H13 | 175.5° | 178.6° |
N11 | C16 | C15 | O14 | 56.4° | 56.9° |
N11 | C16 | C15 | H14 | 120.5° | 119.9° |
N11 | C16 | C15 | H15 | 120.5° | 119.9° |
C16 | N11 | C12 | H3 | 69.4° | 61.3° |
C16 | N11 | C12 | H4 | 170.8° | 178.6° |
N11 | C16 | C15 | H12 | 63.7° | 63.1° |
N11 | C16 | C15 | H13 | 176.5° | 176.8° |
N11 | C16 | H14 | H15 | 118.5° | 120.1° |
C6 | N17 | C18 | H16 | 180.0° | 179.9° |
C6 | N17 | C18 | O19 | 1.4° | 4.4° |
C6 | N17 | C18 | C20 | 175.4° | 175.6° |
N17 | C6 | C5 | H1 | 1.8° | 0.0° |
O14 | C15 | C16 | H12 | 120.1° | 120.0° |
O14 | C15 | C16 | H13 | 120.1° | 119.9° |
C15 | O14 | C13 | H5 | 65.8° | 61.2° |
C15 | O14 | C13 | H6 | 175.5° | 178.6° |
O14 | C15 | H12 | H13 | 119.7° | 120.2° |
O14 | C15 | C16 | H14 | 64.1° | 63.0° |
O14 | C15 | C16 | H15 | 176.9° | 176.8° |
C16 | C15 | H12 | H13 | 119.7° | 120.1° |
C15 | C16 | H14 | H15 | 118.5° | 120.1° |
N17 | C18 | O19 | C20 | 173.9° | 180.0° |
N17 | C18 | C20 | C24 | 15.9° | 180.0° |
N17 | C18 | C20 | C21 | 159.5° | 0.3° |
O19 | C18 | C20 | C24 | 169.8° | 0.0° |
O19 | C18 | C20 | C21 | 14.7° | 179.7° |
O19 | C18 | N17 | H16 | 178.6° | 175.6° |
C18 | C20 | C24 | N25 | 3.3° | 0.0° |
C18 | C20 | C24 | C21 | 176.2° | 179.7° |
C18 | C20 | C24 | N23 | 177.3° | 179.9° |
C18 | C20 | C21 | N22 | 177.4° | 179.9° |
C20 | C18 | N17 | H16 | 4.6° | 4.4° |
C18 | C20 | C21 | H17 | 2.5° | 0.0° |
C26 | N25 | C24 | C20 | 179.4° | 180.0° |
N25 | C26 | C27 | H18 | 180.0° | 179.9° |
C26 | N25 | C24 | N23 | 0.1° | 0.1° |
N25 | C26 | C27 | C28 | 0.7° | 0.5° |
N25 | C26 | C27 | H19 | 179.3° | 180.0° |
N25 | C24 | C20 | N23 | 179.4° | 179.9° |
N25 | C24 | C20 | C21 | 179.6° | 179.7° |
C24 | N25 | C26 | C27 | 0.7° | 0.1° |
N25 | C24 | N23 | N22 | 179.9° | 179.7° |
N25 | C24 | N23 | C28 | 0.6° | 0.1° |
C24 | N25 | C26 | H18 | 179.3° | 180.0° |
C24 | C20 | C21 | N22 | 1.2° | 0.2° |
C20 | C24 | N23 | N22 | 0.6° | 0.4° |
C20 | C24 | N23 | C28 | 178.9° | 179.8° |
C24 | C20 | C21 | H17 | 178.8° | 179.7° |
C21 | C20 | C24 | N23 | 1.0° | 0.4° |
C20 | C21 | N22 | H17 | 180.0° | 179.9° |
C20 | C21 | N22 | N23 | 0.8° | 0.1° |
C26 | C27 | C28 | N23 | 0.0° | 0.7° |
C26 | C27 | C28 | H19 | 180.0° | 179.5° |
C26 | C27 | C28 | H20 | 180.0° | 179.9° |
C24 | N23 | N22 | C21 | 0.2° | 0.3° |
C24 | N23 | N22 | C28 | 179.4° | 179.7° |
C24 | N23 | C28 | C27 | 0.6° | 0.5° |
C24 | N23 | C28 | H20 | 179.4° | 179.7° |
C21 | N22 | N23 | C28 | 179.5° | 180.0° |
N22 | N23 | C28 | C27 | 179.9° | 179.2° |
N23 | N22 | C21 | H17 | 179.2° | 180.0° |
N22 | N23 | C28 | H20 | 0.1° | 0.0° |
N23 | C28 | C27 | H20 | 180.0° | 179.2° |
N23 | C28 | C27 | H19 | 180.0° | 179.8° |
C28 | C27 | C26 | H18 | 179.3° | 179.6° |
H3 | C12 | C13 | H5 | 170.6° | 177.0° |
H3 | C12 | C13 | H6 | 51.9° | 56.8° |
H4 | C12 | C13 | H5 | 50.8° | 56.9° |
H4 | C12 | C13 | H6 | 67.9° | 63.2° |
H9 | C1 | H10 | H11 | 120.0° | 120.0° |
H12 | C15 | C16 | H14 | 175.8° | 177.0° |
H12 | C15 | C16 | H15 | 56.8° | 56.8° |
H13 | C15 | C16 | H14 | 56.0° | 56.9° |
H13 | C15 | C16 | H15 | 63.0° | 63.3° |
H18 | C26 | C27 | H19 | 0.7° | 0.1° |
H19 | C27 | C28 | H20 | 0.0° | 0.6° |
H21 | C29 | O30 | H23 | 59.4° | 60.0° |
H22 | C29 | O30 | H23 | 59.4° | 60.0° |