HNX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C03 | sing | 1.51Å | 1.41Å | |
C10 | C09 | sing | 1.53Å | 1.32Å | |
N12 | C08 | sing | 1.47Å | 1.45Å | |
C13 | C14 | sing | 1.51Å | 1.51Å | |
C13 | O11 | sing | 1.43Å | 1.44Å | |
C15 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
C15 | C14 | sing | 1.41Å | 1.34Å | Aromatic |
C15 | C16 | sing | 1.42Å | 1.27Å | Aromatic |
C17 | C16 | sing | 1.40Å | 1.30Å | Aromatic |
C17 | C18 | doub | 1.36Å | 1.43Å | Aromatic |
C20 | C21 | sing | 1.36Å | 1.34Å | Aromatic |
C21 | C22 | doub | 1.39Å | 1.33Å | Aromatic |
C22 | C23 | sing | 1.36Å | 1.33Å | Aromatic |
C24 | C08 | sing | 1.51Å | 1.54Å | |
C24 | O25 | doub | 1.21Å | 1.26Å | |
C24 | O26 | sing | 1.34Å | 1.27Å | |
C01 | C02 | doub | 1.39Å | 1.41Å | Aromatic |
C01 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C02 | C03 | sing | 1.38Å | 1.47Å | Aromatic |
C03 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.43Å | Aromatic |
C05 | C06 | doub | 1.39Å | 1.43Å | Aromatic |
C06 | O11 | sing | 1.36Å | 1.42Å | |
C07 | C08 | sing | 1.53Å | 1.64Å | |
C08 | C09 | sing | 1.53Å | 1.40Å | |
C14 | C19 | doub | 1.36Å | 1.42Å | Aromatic |
C16 | C23 | doub | 1.41Å | 1.41Å | Aromatic |
C18 | C19 | sing | 1.39Å | 1.56Å | Aromatic |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
N12 | H3 | sing | 1.01Å | 1.00Å | |
N12 | H4 | sing | 1.01Å | 1.00Å | |
C13 | H6 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.09Å | 1.10Å | |
C17 | H8 | sing | 1.08Å | 1.08Å | |
C20 | H9 | sing | 1.08Å | 1.08Å | |
C21 | H10 | sing | 1.08Å | 1.08Å | |
C22 | H11 | sing | 1.08Å | 1.08Å | |
C01 | H12 | sing | 1.08Å | 1.08Å | |
C04 | H14 | sing | 1.08Å | 1.08Å | |
C05 | H15 | sing | 1.08Å | 1.08Å | |
C07 | H16 | sing | 1.09Å | 1.10Å | |
C07 | H17 | sing | 1.09Å | 1.10Å | |
C09 | H19 | sing | 1.09Å | 1.10Å | |
C09 | H20 | sing | 1.09Å | 1.10Å | |
C18 | H21 | sing | 1.08Å | 1.08Å | |
C19 | H22 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
O26 | H24 | sing | 0.97Å | 0.95Å | |
C02 | C07 | sing | 1.51Å | 1.71Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C03 | C10 | C09 | 127.9° | 110.6° |
C10 | C03 | C02 | 115.1° | 122.6° |
C10 | C03 | C04 | 126.8° | 117.7° |
C03 | C10 | H1 | 104.7° | 109.2° |
C03 | C10 | H2 | 104.7° | 109.3° |
C10 | C09 | C08 | 126.8° | 108.4° |
C09 | C10 | H1 | 104.7° | 109.2° |
C09 | C10 | H2 | 104.7° | 109.2° |
C10 | C09 | H19 | 105.0° | 109.6° |
C10 | C09 | H20 | 105.0° | 109.6° |
N12 | C08 | C24 | 108.6° | 109.7° |
N12 | C08 | C07 | 111.0° | 109.6° |
N12 | C08 | C09 | 110.2° | 109.7° |
C08 | N12 | H3 | 109.5° | 111.0° |
C08 | N12 | H4 | 109.4° | 111.0° |
C14 | C13 | O11 | 111.3° | 109.5° |
C13 | C14 | C15 | 122.6° | 120.2° |
C13 | C14 | C19 | 115.1° | 120.2° |
C14 | C13 | H6 | 109.0° | 109.4° |
C14 | C13 | H7 | 109.0° | 109.5° |
C13 | O11 | C06 | 112.3° | 117.0° |
O11 | C13 | H6 | 109.0° | 109.5° |
O11 | C13 | H7 | 109.0° | 109.4° |
C20 | C15 | C14 | 119.2° | 121.3° |
C20 | C15 | C16 | 117.8° | 119.4° |
C15 | C20 | C21 | 121.8° | 119.6° |
C15 | C20 | H9 | 119.1° | 120.2° |
C14 | C15 | C16 | 123.0° | 119.3° |
C15 | C14 | C19 | 122.3° | 119.6° |
C15 | C16 | C17 | 122.4° | 119.4° |
C15 | C16 | C23 | 120.5° | 119.4° |
C16 | C17 | C18 | 125.7° | 119.6° |
C17 | C16 | C23 | 117.1° | 121.3° |
C16 | C17 | H8 | 117.1° | 120.2° |
C17 | C18 | C19 | 111.7° | 121.0° |
C18 | C17 | H8 | 117.1° | 120.1° |
C17 | C18 | H21 | 124.1° | 119.5° |
C20 | C21 | C22 | 119.6° | 121.0° |
C21 | C20 | H9 | 119.1° | 120.2° |
C20 | C21 | H10 | 120.2° | 119.5° |
C21 | C22 | C23 | 119.1° | 121.0° |
C22 | C21 | H10 | 120.2° | 119.5° |
C21 | C22 | H11 | 120.4° | 119.5° |
C22 | C23 | C16 | 121.2° | 119.6° |
C23 | C22 | H11 | 120.4° | 119.5° |
C22 | C23 | H23 | 119.4° | 120.2° |
C08 | C24 | O25 | 119.6° | 120.0° |
C08 | C24 | O26 | 119.9° | 120.1° |
C24 | C08 | C07 | 105.2° | 109.7° |
C24 | C08 | C09 | 113.7° | 109.8° |
O25 | C24 | O26 | 120.5° | 119.9° |
C24 | O26 | H24 | 109.5° | 117.0° |
C02 | C01 | C06 | 121.8° | 120.5° |
C01 | C02 | C03 | 119.6° | 119.8° |
C02 | C01 | H12 | 119.1° | 119.7° |
C01 | C02 | C07 | 122.3° | 117.7° |
C01 | C06 | C05 | 118.7° | 119.7° |
C01 | C06 | O11 | 119.8° | 120.2° |
C06 | C01 | H12 | 119.1° | 119.8° |
C02 | C03 | C04 | 118.2° | 119.7° |
C03 | C02 | C07 | 118.1° | 122.5° |
C03 | C04 | C05 | 121.3° | 120.7° |
C03 | C04 | H14 | 119.4° | 119.7° |
C04 | C05 | C06 | 120.5° | 119.7° |
C05 | C04 | H14 | 119.3° | 119.6° |
C04 | C05 | H15 | 119.8° | 120.2° |
C05 | C06 | O11 | 121.5° | 120.2° |
C06 | C05 | H15 | 119.7° | 120.1° |
C07 | C08 | C09 | 108.1° | 108.4° |
C08 | C07 | H16 | 108.5° | 109.2° |
C08 | C07 | H17 | 108.5° | 109.2° |
C08 | C07 | C02 | 113.4° | 110.6° |
C08 | C09 | H19 | 105.0° | 109.7° |
C08 | C09 | H20 | 105.0° | 109.7° |
C14 | C19 | C18 | 115.0° | 121.0° |
C14 | C19 | H22 | 122.5° | 119.5° |
C16 | C23 | H23 | 119.4° | 120.2° |
C19 | C18 | H21 | 124.2° | 119.6° |
C18 | C19 | H22 | 122.5° | 119.5° |
H1 | C10 | H2 | 109.5° | 109.2° |
H3 | N12 | H4 | 109.5° | 111.0° |
H6 | C13 | H7 | 109.5° | 109.5° |
H16 | C07 | H17 | 109.5° | 109.2° |
H16 | C07 | C02 | 108.5° | 109.3° |
H17 | C07 | C02 | 108.4° | 109.3° |
H19 | C09 | H20 | 109.5° | 109.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C03 | C10 | C09 | H1 | 122.4° | 120.3° |
C03 | C10 | C09 | H2 | 122.4° | 120.3° |
C10 | C03 | C02 | C01 | 179.8° | 179.6° |
C10 | C03 | C02 | C04 | 179.9° | 180.0° |
C10 | C03 | C04 | C05 | 179.8° | 179.8° |
C03 | C10 | C09 | C08 | 28.8° | 51.1° |
C03 | C10 | H1 | H2 | 111.8° | 119.5° |
C10 | C03 | C04 | H14 | 0.1° | 0.3° |
C03 | C10 | C09 | H19 | 151.1° | 170.9° |
C03 | C10 | C09 | H20 | 93.6° | 68.7° |
C10 | C03 | C02 | C07 | 0.0° | 0.7° |
C10 | C09 | C08 | N12 | 81.9° | 49.8° |
C10 | C09 | C08 | C24 | 155.9° | 170.4° |
C09 | C10 | C03 | C02 | 4.5° | 17.7° |
C09 | C10 | C03 | C04 | 175.6° | 162.3° |
C10 | C09 | C08 | C07 | 39.5° | 69.8° |
C10 | C09 | C08 | H19 | 122.3° | 119.7° |
C10 | C09 | C08 | H20 | 122.3° | 119.7° |
C09 | C10 | H1 | H2 | 111.7° | 119.4° |
C10 | C09 | H19 | H20 | 112.2° | 120.4° |
N12 | C08 | C24 | C07 | 118.9° | 120.5° |
N12 | C08 | C24 | C09 | 123.0° | 120.6° |
N12 | C08 | C24 | O25 | 156.2° | 145.1° |
N12 | C08 | C24 | O26 | 25.0° | 35.0° |
N12 | C08 | C07 | C09 | 120.9° | 119.7° |
C08 | N12 | H3 | H4 | 120.0° | 124.0° |
N12 | C08 | C07 | H16 | 29.4° | 171.1° |
N12 | C08 | C07 | H17 | 148.3° | 51.7° |
N12 | C08 | C09 | H19 | 40.4° | 69.9° |
N12 | C08 | C09 | H20 | 155.8° | 169.5° |
N12 | C08 | C07 | C02 | 91.2° | 68.6° |
C14 | C13 | O11 | H6 | 120.3° | 120.0° |
C14 | C13 | O11 | H7 | 120.3° | 120.0° |
C13 | C14 | C15 | C20 | 0.4° | 0.0° |
C13 | C14 | C15 | C19 | 179.4° | 180.0° |
C13 | C14 | C15 | C16 | 179.6° | 179.7° |
C14 | C13 | O11 | C06 | 171.7° | 180.0° |
C13 | C14 | C19 | C18 | 179.6° | 180.0° |
C14 | C13 | H6 | H7 | 119.1° | 120.0° |
C13 | C14 | C19 | H22 | 0.4° | 0.0° |
O11 | C13 | C14 | C15 | 134.7° | 180.0° |
C13 | O11 | C06 | C01 | 48.0° | 180.0° |
C13 | O11 | C06 | C05 | 131.4° | 0.1° |
O11 | C13 | C14 | C19 | 45.9° | 0.0° |
O11 | C13 | H6 | H7 | 119.1° | 120.0° |
C20 | C15 | C14 | C16 | 179.9° | 179.7° |
C20 | C15 | C16 | C17 | 179.9° | 180.0° |
C15 | C20 | C21 | H9 | 180.0° | 179.9° |
C15 | C20 | C21 | C22 | 0.1° | 0.0° |
C20 | C15 | C14 | C19 | 179.8° | 179.9° |
C20 | C15 | C16 | C23 | 0.3° | 0.6° |
C15 | C20 | C21 | H10 | 179.9° | 180.0° |
C14 | C15 | C16 | C17 | 0.1° | 0.2° |
C14 | C15 | C20 | C21 | 179.6° | 180.0° |
C14 | C15 | C16 | C23 | 179.6° | 179.7° |
C15 | C14 | C19 | C18 | 0.2° | 0.0° |
C15 | C14 | C13 | H6 | 14.4° | 60.0° |
C15 | C14 | C13 | H7 | 105.0° | 60.0° |
C14 | C15 | C20 | H9 | 0.4° | 0.1° |
C15 | C14 | C19 | H22 | 179.8° | 180.0° |
C15 | C16 | C17 | C23 | 179.7° | 179.5° |
C15 | C16 | C17 | C18 | 0.1° | 0.0° |
C16 | C15 | C20 | C21 | 0.4° | 0.3° |
C15 | C16 | C23 | C22 | 0.0° | 0.6° |
C16 | C15 | C14 | C19 | 0.3° | 0.2° |
C15 | C16 | C17 | H8 | 179.9° | 179.9° |
C16 | C15 | C20 | H9 | 179.6° | 179.8° |
C15 | C16 | C23 | H23 | 180.0° | 179.7° |
C16 | C17 | C18 | H8 | 180.0° | 179.9° |
C17 | C16 | C23 | C22 | 179.8° | 180.0° |
C16 | C17 | C18 | C19 | 0.2° | 0.3° |
C16 | C17 | C18 | H21 | 179.8° | 180.0° |
C17 | C16 | C23 | H23 | 0.2° | 0.3° |
C17 | C18 | C19 | C14 | 0.0° | 0.3° |
C18 | C17 | C16 | C23 | 179.9° | 179.4° |
C17 | C18 | C19 | H21 | 180.0° | 179.6° |
C17 | C18 | C19 | H22 | 180.0° | 179.7° |
C20 | C21 | C22 | H10 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 0.3° | 0.0° |
C20 | C21 | C22 | H11 | 179.7° | 180.0° |
C21 | C22 | C23 | H11 | 180.0° | 180.0° |
C21 | C22 | C23 | C16 | 0.3° | 0.3° |
C22 | C21 | C20 | H9 | 179.9° | 179.9° |
C21 | C22 | C23 | H23 | 179.7° | 180.0° |
C22 | C23 | C16 | H23 | 180.0° | 179.7° |
C23 | C22 | C21 | H10 | 179.7° | 180.0° |
C08 | C24 | O25 | O26 | 178.8° | 180.0° |
C24 | C08 | C07 | C09 | 121.8° | 119.8° |
C24 | C08 | N12 | H3 | 180.0° | 60.0° |
C24 | C08 | N12 | H4 | 60.0° | 176.0° |
C24 | C08 | C07 | H16 | 87.9° | 50.6° |
C24 | C08 | C07 | H17 | 31.0° | 68.8° |
C24 | C08 | C09 | H19 | 81.8° | 50.6° |
C24 | C08 | C09 | H20 | 33.6° | 69.9° |
C08 | C24 | O26 | H24 | 178.8° | 180.0° |
C24 | C08 | C07 | C02 | 151.5° | 170.9° |
O25 | C24 | C08 | C07 | 84.9° | 94.5° |
O25 | C24 | C08 | C09 | 33.2° | 24.5° |
O25 | C24 | O26 | H24 | 0.0° | 0.1° |
O26 | C24 | C08 | C07 | 93.9° | 85.5° |
O26 | C24 | C08 | C09 | 148.1° | 155.5° |
C02 | C01 | C06 | H12 | 180.0° | 180.0° |
C01 | C02 | C03 | C07 | 179.8° | 179.7° |
C01 | C02 | C03 | C04 | 0.0° | 0.3° |
C02 | C01 | C06 | C05 | 0.0° | 0.1° |
C02 | C01 | C06 | O11 | 179.3° | 180.0° |
C01 | C02 | C07 | C08 | 166.1° | 162.6° |
C01 | C02 | C07 | H16 | 45.5° | 77.1° |
C01 | C02 | C07 | H17 | 73.3° | 42.3° |
C06 | C01 | C02 | C03 | 0.0° | 0.3° |
C01 | C06 | C05 | C04 | 0.0° | 0.1° |
C01 | C06 | C05 | O11 | 179.4° | 179.9° |
C01 | C06 | C05 | H15 | 180.0° | 179.8° |
C06 | C01 | C02 | C07 | 179.8° | 179.4° |
C02 | C03 | C04 | C05 | 0.0° | 0.2° |
C03 | C02 | C07 | C08 | 13.7° | 17.7° |
C02 | C03 | C10 | H1 | 117.9° | 102.5° |
C02 | C03 | C10 | H2 | 126.9° | 138.0° |
C03 | C02 | C01 | H12 | 179.9° | 179.7° |
C02 | C03 | C04 | H14 | 180.0° | 179.8° |
C03 | C02 | C07 | H16 | 134.3° | 102.5° |
C03 | C02 | C07 | H17 | 106.9° | 138.1° |
C03 | C04 | C05 | H14 | 180.0° | 180.0° |
C03 | C04 | C05 | C06 | 0.0° | 0.0° |
C04 | C03 | C10 | H1 | 61.9° | 77.4° |
C04 | C03 | C10 | H2 | 53.2° | 42.0° |
C03 | C04 | C05 | H15 | 180.0° | 179.9° |
C04 | C03 | C02 | C07 | 179.8° | 179.3° |
C04 | C05 | C06 | H15 | 180.0° | 179.9° |
C04 | C05 | C06 | O11 | 179.3° | 179.8° |
C05 | C06 | C01 | H12 | 179.9° | 179.9° |
C06 | C05 | C04 | H14 | 180.0° | 180.0° |
C06 | O11 | C13 | H6 | 51.4° | 60.0° |
C06 | O11 | C13 | H7 | 68.1° | 60.0° |
O11 | C06 | C01 | H12 | 0.7° | 0.0° |
O11 | C06 | C05 | H15 | 0.7° | 0.3° |
C07 | C08 | N12 | H3 | 64.8° | 60.5° |
C07 | C08 | N12 | H4 | 175.2° | 63.5° |
C08 | C07 | H16 | H17 | 118.2° | 119.4° |
C08 | C07 | H16 | C02 | 123.6° | 121.1° |
C08 | C07 | H17 | C02 | 123.6° | 121.1° |
C07 | C08 | C09 | H19 | 161.8° | 170.4° |
C07 | C08 | C09 | H20 | 82.8° | 49.9° |
C08 | C09 | C10 | H1 | 93.7° | 69.2° |
C08 | C09 | C10 | H2 | 151.2° | 171.4° |
C09 | C08 | N12 | H3 | 54.9° | 179.4° |
C09 | C08 | N12 | H4 | 65.2° | 55.4° |
C09 | C08 | C07 | H16 | 150.3° | 69.2° |
C09 | C08 | C07 | H17 | 90.8° | 171.4° |
C08 | C09 | H19 | H20 | 112.3° | 120.6° |
C09 | C08 | C07 | C02 | 29.7° | 51.1° |
C14 | C19 | C18 | H22 | 180.0° | 180.0° |
C19 | C14 | C13 | H6 | 166.2° | 120.0° |
C19 | C14 | C13 | H7 | 74.4° | 120.0° |
C14 | C19 | C18 | H21 | 179.9° | 180.0° |
C23 | C16 | C17 | H8 | 0.1° | 0.5° |
C16 | C23 | C22 | H11 | 179.7° | 179.7° |
C19 | C18 | C17 | H8 | 179.8° | 179.8° |
H1 | C10 | C09 | H19 | 28.6° | 50.6° |
H1 | C10 | C09 | H20 | 144.0° | 171.1° |
H2 | C10 | C09 | H19 | 86.5° | 68.8° |
H2 | C10 | C09 | H20 | 28.9° | 51.7° |
H8 | C17 | C18 | H21 | 0.2° | 0.1° |
H9 | C20 | C21 | H10 | 0.1° | 0.1° |
H10 | C21 | C22 | H11 | 0.3° | 0.0° |
H11 | C22 | C23 | H23 | 0.3° | 0.0° |
H12 | C01 | C02 | C07 | 0.1° | 0.6° |
H14 | C04 | C05 | H15 | 0.0° | 0.1° |
H16 | C07 | H17 | C02 | 118.2° | 119.5° |
H21 | C18 | C19 | H22 | 0.0° | 0.1° |