LH2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N05 | C04 | doub | 1.30Å | 1.29Å | |
C04 | N01 | sing | 1.38Å | 1.34Å | |
C04 | C07 | sing | 1.48Å | 1.49Å | |
C08 | C07 | doub | 1.40Å | 1.40Å | Aromatic |
C08 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C07 | C39 | sing | 1.40Å | 1.39Å | Aromatic |
C10 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
C39 | C37 | doub | 1.38Å | 1.38Å | Aromatic |
O34 | B33 | sing | 1.42Å | 1.35Å | |
C12 | C37 | sing | 1.39Å | 1.39Å | Aromatic |
C12 | N13 | sing | 1.39Å | 1.38Å | |
B33 | O36 | sing | 1.43Å | 1.37Å | |
B33 | C32 | sing | 1.58Å | 1.54Å | |
N13 | C15 | sing | 1.46Å | 1.45Å | |
O36 | C18 | sing | 1.43Å | 1.43Å | |
C15 | C18 | sing | 1.53Å | 1.51Å | |
C32 | C30 | doub | 1.39Å | 1.41Å | Aromatic |
C32 | C23 | sing | 1.40Å | 1.42Å | Aromatic |
C30 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | C20 | sing | 1.53Å | 1.51Å | |
C28 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
C23 | C20 | sing | 1.50Å | 1.52Å | |
C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C26 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C15 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C20 | H4 | sing | 1.09Å | 1.10Å | |
C20 | H5 | sing | 1.09Å | 1.10Å | |
C24 | H6 | sing | 1.08Å | 1.08Å | |
C26 | H7 | sing | 1.08Å | 1.08Å | |
C28 | H8 | sing | 1.08Å | 1.08Å | |
N01 | H9 | sing | 0.97Å | 1.00Å | |
N01 | H10 | sing | 0.97Å | 1.00Å | |
N05 | H11 | sing | 0.97Å | 1.00Å | |
C08 | H12 | sing | 1.08Å | 1.08Å | |
N13 | H13 | sing | 0.97Å | 1.00Å | |
C18 | H14 | sing | 1.09Å | 1.10Å | |
C30 | H15 | sing | 1.08Å | 1.08Å | |
C37 | H16 | sing | 1.08Å | 1.08Å | |
C39 | H17 | sing | 1.08Å | 1.08Å | |
O34 | H18 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N05 | C04 | N01 | 118.4° | 120.0° |
N05 | C04 | C07 | 124.4° | 120.0° |
C04 | N05 | H11 | 112.0° | 120.0° |
N01 | C04 | C07 | 117.2° | 120.0° |
C04 | N01 | H9 | 120.0° | 120.0° |
C04 | N01 | H10 | 120.0° | 120.0° |
C04 | C07 | C08 | 120.8° | 120.0° |
C04 | C07 | C39 | 120.6° | 120.1° |
C07 | C08 | C10 | 120.7° | 119.9° |
C08 | C07 | C39 | 118.6° | 119.9° |
C07 | C08 | H12 | 119.7° | 120.0° |
C08 | C10 | C12 | 120.3° | 120.1° |
C08 | C10 | H1 | 119.9° | 120.0° |
C10 | C08 | H12 | 119.6° | 120.1° |
C07 | C39 | C37 | 120.8° | 119.9° |
C07 | C39 | H17 | 119.6° | 120.0° |
C10 | C12 | C37 | 119.2° | 120.1° |
C10 | C12 | N13 | 120.7° | 120.0° |
C12 | C10 | H1 | 119.9° | 119.9° |
C39 | C37 | C12 | 120.3° | 120.1° |
C39 | C37 | H16 | 119.8° | 120.0° |
C37 | C39 | H17 | 119.6° | 120.0° |
O34 | B33 | O36 | 115.8° | 122.0° |
O34 | B33 | C32 | 123.0° | 122.0° |
B33 | O34 | H18 | 109.5° | 113.9° |
C37 | C12 | N13 | 119.7° | 119.9° |
C12 | C37 | H16 | 119.8° | 120.0° |
C12 | N13 | C15 | 124.0° | 120.0° |
C12 | N13 | H13 | 105.7° | 120.0° |
O36 | B33 | C32 | 114.0° | 115.9° |
B33 | O36 | C18 | 123.6° | 111.4° |
B33 | C32 | C30 | 124.2° | 121.1° |
B33 | C32 | C23 | 117.9° | 118.3° |
N13 | C15 | C18 | 105.5° | 109.5° |
N13 | C15 | H2 | 110.4° | 109.5° |
N13 | C15 | H3 | 110.4° | 109.4° |
C15 | N13 | H13 | 105.8° | 120.0° |
O36 | C18 | C15 | 108.6° | 109.3° |
O36 | C18 | C20 | 118.2° | 110.3° |
O36 | C18 | H14 | 107.8° | 109.2° |
C15 | C18 | C20 | 108.1° | 109.3° |
C18 | C15 | H2 | 110.5° | 109.5° |
C18 | C15 | H3 | 110.4° | 109.4° |
C15 | C18 | H14 | 106.8° | 109.4° |
C30 | C32 | C23 | 117.7° | 120.6° |
C32 | C30 | C28 | 121.6° | 119.5° |
C32 | C30 | H15 | 119.2° | 120.3° |
C32 | C23 | C20 | 120.7° | 120.3° |
C32 | C23 | C24 | 119.8° | 119.3° |
C30 | C28 | C26 | 119.8° | 120.0° |
C30 | C28 | H8 | 120.1° | 120.0° |
C28 | C30 | H15 | 119.2° | 120.2° |
C18 | C20 | C23 | 111.1° | 111.1° |
C18 | C20 | H4 | 109.1° | 109.1° |
C18 | C20 | H5 | 109.0° | 109.1° |
C20 | C18 | H14 | 106.9° | 109.3° |
C28 | C26 | C24 | 120.0° | 120.6° |
C28 | C26 | H7 | 120.0° | 119.6° |
C26 | C28 | H8 | 120.1° | 120.0° |
C20 | C23 | C24 | 119.1° | 120.3° |
C23 | C20 | H4 | 109.0° | 109.1° |
C23 | C20 | H5 | 109.1° | 109.2° |
C23 | C24 | C26 | 120.9° | 120.0° |
C23 | C24 | H6 | 119.5° | 120.0° |
C26 | C24 | H6 | 119.6° | 120.0° |
C24 | C26 | H7 | 120.0° | 119.8° |
H2 | C15 | H3 | 109.5° | 109.5° |
H4 | C20 | H5 | 109.5° | 109.2° |
H9 | N01 | H10 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N05 | C04 | N01 | C07 | 178.6° | 180.0° |
N05 | C04 | C07 | C08 | 10.8° | 179.2° |
N05 | C04 | C07 | C39 | 169.9° | 0.0° |
N05 | C04 | N01 | H9 | 178.6° | 180.0° |
N05 | C04 | N01 | H10 | 1.4° | 0.0° |
N01 | C04 | C07 | C08 | 167.7° | 0.7° |
N01 | C04 | C07 | C39 | 11.6° | 180.0° |
C04 | N01 | H9 | H10 | 180.0° | 179.9° |
N01 | C04 | N05 | H11 | 178.5° | 180.0° |
C04 | C07 | C08 | C39 | 179.3° | 179.3° |
C04 | C07 | C08 | C10 | 178.6° | 179.8° |
C04 | C07 | C39 | C37 | 178.6° | 180.0° |
C07 | C04 | N01 | H9 | 0.0° | 0.1° |
C07 | C04 | N01 | H10 | 180.0° | 180.0° |
C07 | C04 | N05 | H11 | 0.0° | 0.0° |
C04 | C07 | C08 | H12 | 1.4° | 0.2° |
C04 | C07 | C39 | H17 | 1.5° | 0.8° |
C07 | C08 | C10 | H12 | 180.0° | 180.0° |
C07 | C08 | C10 | C12 | 1.7° | 0.0° |
C08 | C07 | C39 | C37 | 0.7° | 0.8° |
C07 | C08 | C10 | H1 | 178.3° | 179.7° |
C08 | C07 | C39 | H17 | 179.3° | 180.0° |
C10 | C08 | C07 | C39 | 0.6° | 0.5° |
C08 | C10 | C12 | H1 | 180.0° | 179.7° |
C08 | C10 | C12 | C37 | 2.7° | 0.3° |
C08 | C10 | C12 | N13 | 175.7° | 179.8° |
C07 | C39 | C37 | H17 | 180.0° | 179.2° |
C07 | C39 | C37 | C12 | 1.8° | 0.5° |
C39 | C07 | C08 | H12 | 179.4° | 179.5° |
C07 | C39 | C37 | H16 | 178.2° | 179.5° |
C10 | C12 | C37 | C39 | 2.8° | 0.0° |
C10 | C12 | C37 | N13 | 173.1° | 180.0° |
C10 | C12 | N13 | C15 | 81.7° | 179.9° |
C12 | C10 | C08 | H12 | 178.3° | 180.0° |
C10 | C12 | N13 | H13 | 156.3° | 0.0° |
C10 | C12 | C37 | H16 | 177.2° | 180.0° |
C39 | C37 | C12 | H16 | 180.0° | 180.0° |
C39 | C37 | C12 | N13 | 175.9° | 180.0° |
O34 | B33 | O36 | C32 | 151.3° | 180.0° |
O34 | B33 | O36 | C18 | 176.6° | 138.7° |
O34 | B33 | C32 | C30 | 0.6° | 8.4° |
O34 | B33 | C32 | C23 | 173.8° | 171.3° |
C37 | C12 | N13 | C15 | 105.3° | 0.0° |
C37 | C12 | C10 | H1 | 177.3° | 179.9° |
C37 | C12 | N13 | H13 | 16.7° | 179.9° |
C12 | C37 | C39 | H17 | 178.2° | 179.7° |
C12 | N13 | C15 | H13 | 122.0° | 179.9° |
C12 | N13 | C15 | C18 | 167.4° | 180.0° |
N13 | C12 | C10 | H1 | 4.3° | 0.1° |
C12 | N13 | C15 | H2 | 48.0° | 60.0° |
C12 | N13 | C15 | H3 | 73.2° | 60.1° |
N13 | C12 | C37 | H16 | 4.1° | 0.0° |
B33 | O36 | C18 | C15 | 118.0° | 174.1° |
O36 | B33 | C32 | C30 | 149.6° | 171.5° |
O36 | B33 | C32 | C23 | 24.8° | 8.8° |
B33 | O36 | C18 | C20 | 5.5° | 65.7° |
B33 | O36 | C18 | H14 | 126.6° | 54.5° |
O36 | B33 | O34 | H18 | 0.0° | 0.0° |
C32 | B33 | O36 | C18 | 32.1° | 41.3° |
B33 | C32 | C30 | C23 | 174.4° | 179.7° |
B33 | C32 | C30 | C28 | 179.3° | 179.6° |
B33 | C32 | C23 | C20 | 8.2° | 0.6° |
B33 | C32 | C23 | C24 | 179.4° | 179.5° |
B33 | C32 | C30 | H15 | 0.7° | 0.5° |
C32 | B33 | O34 | H18 | 148.5° | 179.9° |
N13 | C15 | C18 | O36 | 51.0° | 64.2° |
N13 | C15 | C18 | H2 | 119.4° | 120.1° |
N13 | C15 | C18 | H3 | 119.4° | 119.9° |
N13 | C15 | C18 | C20 | 179.6° | 175.0° |
N13 | C15 | H2 | H3 | 121.8° | 120.0° |
N13 | C15 | C18 | H14 | 65.0° | 55.3° |
O36 | C18 | C15 | C20 | 129.4° | 120.8° |
O36 | C18 | C15 | H14 | 116.0° | 119.5° |
O36 | C18 | C20 | H14 | 121.6° | 120.1° |
O36 | C18 | C20 | C23 | 27.0° | 55.8° |
O36 | C18 | C15 | H2 | 68.4° | 55.9° |
O36 | C18 | C15 | H3 | 170.4° | 175.9° |
O36 | C18 | C20 | H4 | 93.3° | 64.6° |
O36 | C18 | C20 | H5 | 147.2° | 176.2° |
C15 | C18 | C20 | H14 | 114.6° | 119.7° |
C15 | C18 | C20 | C23 | 150.7° | 176.0° |
C18 | C15 | H2 | H3 | 121.8° | 120.0° |
C15 | C18 | C20 | H4 | 30.5° | 55.6° |
C15 | C18 | C20 | H5 | 89.0° | 63.6° |
C18 | C15 | N13 | H13 | 70.6° | 0.1° |
C32 | C30 | C28 | H15 | 180.0° | 179.9° |
C32 | C30 | C28 | C26 | 3.0° | 0.0° |
C30 | C32 | C23 | C20 | 177.1° | 179.7° |
C30 | C32 | C23 | C24 | 4.6° | 0.2° |
C32 | C30 | C28 | H8 | 177.0° | 180.0° |
C23 | C32 | C30 | C28 | 4.9° | 0.1° |
C32 | C23 | C20 | C18 | 33.1° | 23.2° |
C32 | C23 | C20 | C24 | 172.5° | 179.9° |
C32 | C23 | C24 | C26 | 2.5° | 0.1° |
C32 | C23 | C20 | H4 | 87.1° | 97.2° |
C32 | C23 | C20 | H5 | 153.4° | 143.6° |
C32 | C23 | C24 | H6 | 177.6° | 179.9° |
C23 | C32 | C30 | H15 | 175.1° | 179.8° |
C30 | C28 | C26 | H8 | 180.0° | 180.0° |
C30 | C28 | C26 | C24 | 0.6° | 0.1° |
C30 | C28 | C26 | H7 | 179.4° | 179.9° |
C18 | C20 | C23 | H4 | 120.3° | 120.4° |
C18 | C20 | C23 | H5 | 120.2° | 120.3° |
C18 | C20 | C23 | C24 | 154.3° | 156.9° |
C20 | C18 | C15 | H2 | 61.0° | 65.0° |
C20 | C18 | C15 | H3 | 60.3° | 55.0° |
C18 | C20 | H4 | H5 | 119.2° | 119.1° |
C28 | C26 | C24 | C23 | 0.4° | 0.0° |
C28 | C26 | C24 | H7 | 180.0° | 180.0° |
C28 | C26 | C24 | H6 | 179.7° | 179.9° |
C26 | C28 | C30 | H15 | 177.0° | 180.0° |
C20 | C23 | C24 | C26 | 175.0° | 179.8° |
C23 | C20 | H4 | H5 | 119.2° | 119.2° |
C20 | C23 | C24 | H6 | 5.0° | 0.2° |
C23 | C20 | C18 | H14 | 94.7° | 64.2° |
C23 | C24 | C26 | H6 | 180.0° | 180.0° |
C24 | C23 | C20 | H4 | 85.4° | 82.7° |
C24 | C23 | C20 | H5 | 34.1° | 36.5° |
C23 | C24 | C26 | H7 | 179.6° | 179.9° |
C24 | C26 | C28 | H8 | 179.4° | 179.9° |
H1 | C10 | C08 | H12 | 1.7° | 0.3° |
H2 | C15 | N13 | H13 | 170.0° | 119.9° |
H2 | C15 | C18 | H14 | 175.6° | 175.4° |
H3 | C15 | N13 | H13 | 48.8° | 120.0° |
H3 | C15 | C18 | H14 | 54.4° | 64.6° |
H4 | C20 | C18 | H14 | 145.1° | 175.3° |
H5 | C20 | C18 | H14 | 25.6° | 56.2° |
H6 | C24 | C26 | H7 | 0.4° | 0.1° |
H7 | C26 | C28 | H8 | 0.6° | 0.1° |
H8 | C28 | C30 | H15 | 3.0° | 0.0° |
H16 | C37 | C39 | H17 | 1.8° | 0.3° |