HUC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
BR1 | C02 | sing | 1.89Å | 1.91Å | |
C19 | C02 | doub | 1.38Å | 1.37Å | Aromatic |
C19 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
C02 | C03 | sing | 1.39Å | 1.35Å | Aromatic |
N17 | C18 | sing | 1.37Å | 1.34Å | Aromatic |
N17 | N16 | sing | 1.40Å | 1.35Å | Aromatic |
C18 | C14 | doub | 1.41Å | 1.36Å | Aromatic |
C03 | C04 | doub | 1.38Å | 1.37Å | Aromatic |
N16 | C15 | doub | 1.30Å | 1.32Å | Aromatic |
C14 | C04 | sing | 1.41Å | 1.42Å | Aromatic |
C14 | C15 | sing | 1.41Å | 1.42Å | Aromatic |
C04 | N05 | sing | 1.39Å | 1.43Å | |
N05 | C06 | sing | 1.46Å | 1.43Å | |
C06 | C07 | sing | 1.53Å | 1.52Å | |
C07 | C12 | sing | 1.53Å | 1.52Å | |
C07 | C08 | sing | 1.53Å | 1.52Å | |
C12 | C11 | sing | 1.53Å | 1.52Å | |
C08 | C09 | sing | 1.53Å | 1.53Å | |
C08 | CL1 | sing | 1.80Å | 1.78Å | |
C11 | C10 | sing | 1.53Å | 1.52Å | |
C09 | C10 | sing | 1.53Å | 1.51Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.08Å | 1.08Å | |
C03 | H4 | sing | 1.08Å | 1.08Å | |
N05 | H5 | sing | 0.97Å | 1.00Å | |
C06 | H6 | sing | 1.09Å | 1.10Å | |
C06 | H7 | sing | 1.09Å | 1.10Å | |
C07 | H8 | sing | 1.09Å | 1.10Å | |
C08 | H9 | sing | 1.09Å | 1.10Å | |
C09 | H10 | sing | 1.09Å | 1.10Å | |
C09 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
C12 | H14 | sing | 1.09Å | 1.10Å | |
C12 | H15 | sing | 1.09Å | 1.10Å | |
C19 | H17 | sing | 1.08Å | 1.08Å | |
N17 | H16 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
BR1 | C02 | C19 | 121.3° | 119.6° |
BR1 | C02 | C03 | 115.3° | 119.7° |
C02 | C19 | C18 | 118.0° | 120.0° |
C19 | C02 | C03 | 123.4° | 120.6° |
C02 | C19 | H17 | 121.0° | 120.0° |
C19 | C18 | N17 | 130.4° | 133.7° |
C19 | C18 | C14 | 120.2° | 119.8° |
C18 | C19 | H17 | 121.0° | 120.0° |
C02 | C03 | C04 | 118.7° | 120.5° |
C02 | C03 | H4 | 120.7° | 119.7° |
C18 | N17 | N16 | 108.2° | 108.1° |
N17 | C18 | C14 | 109.5° | 106.5° |
C18 | N17 | H16 | 125.9° | 126.0° |
N17 | N16 | C15 | 109.1° | 109.7° |
N16 | N17 | H16 | 125.9° | 125.9° |
C18 | C14 | C04 | 119.5° | 119.5° |
C18 | C14 | C15 | 105.2° | 107.0° |
C03 | C04 | C14 | 120.2° | 119.6° |
C03 | C04 | N05 | 112.6° | 120.2° |
C04 | C03 | H4 | 120.6° | 119.8° |
N16 | C15 | C14 | 108.0° | 108.7° |
N16 | C15 | H3 | 126.0° | 125.7° |
C04 | C14 | C15 | 135.3° | 133.6° |
C14 | C04 | N05 | 127.2° | 120.2° |
C14 | C15 | H3 | 126.0° | 125.7° |
C04 | N05 | C06 | 123.0° | 120.0° |
C04 | N05 | H5 | 106.0° | 119.9° |
N05 | C06 | C07 | 104.4° | 109.5° |
C06 | N05 | H5 | 106.0° | 120.0° |
N05 | C06 | H6 | 110.7° | 109.5° |
N05 | C06 | H7 | 110.7° | 109.5° |
C06 | C07 | C12 | 109.3° | 109.5° |
C06 | C07 | C08 | 110.2° | 109.5° |
C07 | C06 | H6 | 110.7° | 109.4° |
C07 | C06 | H7 | 110.7° | 109.5° |
C06 | C07 | H8 | 109.2° | 109.4° |
C12 | C07 | C08 | 109.8° | 109.5° |
C07 | C12 | C11 | 110.1° | 109.5° |
C12 | C07 | H8 | 109.2° | 109.5° |
C07 | C12 | H14 | 109.3° | 109.5° |
C07 | C12 | H15 | 109.3° | 109.5° |
C07 | C08 | C09 | 110.0° | 109.5° |
C07 | C08 | CL1 | 107.1° | 109.5° |
C08 | C07 | H8 | 109.2° | 109.5° |
C07 | C08 | H9 | 111.1° | 109.5° |
C12 | C11 | C10 | 112.8° | 109.5° |
C12 | C11 | H12 | 108.7° | 109.4° |
C12 | C11 | H13 | 108.6° | 109.5° |
C11 | C12 | H14 | 109.3° | 109.4° |
C11 | C12 | H15 | 109.3° | 109.5° |
C09 | C08 | CL1 | 109.9° | 109.5° |
C08 | C09 | C10 | 112.6° | 109.4° |
C09 | C08 | H9 | 110.8° | 109.4° |
C08 | C09 | H10 | 108.7° | 109.5° |
C08 | C09 | H11 | 108.7° | 109.4° |
CL1 | C08 | H9 | 107.9° | 109.5° |
C11 | C10 | C09 | 111.8° | 109.5° |
C11 | C10 | H1 | 108.9° | 109.5° |
C11 | C10 | H2 | 108.9° | 109.5° |
C10 | C11 | H12 | 108.6° | 109.5° |
C10 | C11 | H13 | 108.6° | 109.5° |
C09 | C10 | H1 | 108.9° | 109.4° |
C09 | C10 | H2 | 108.9° | 109.5° |
C10 | C09 | H10 | 108.7° | 109.5° |
C10 | C09 | H11 | 108.7° | 109.5° |
H1 | C10 | H2 | 109.4° | 109.4° |
H6 | C06 | H7 | 109.5° | 109.5° |
H10 | C09 | H11 | 109.5° | 109.5° |
H12 | C11 | H13 | 109.5° | 109.5° |
H14 | C12 | H15 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
BR1 | C02 | C19 | C03 | 179.7° | 180.0° |
BR1 | C02 | C19 | C18 | 178.6° | 180.0° |
BR1 | C02 | C03 | C04 | 178.9° | 179.9° |
BR1 | C02 | C03 | H4 | 1.0° | 0.1° |
BR1 | C02 | C19 | H17 | 1.4° | 0.1° |
C02 | C19 | C18 | H17 | 180.0° | 180.0° |
C02 | C19 | C18 | N17 | 179.1° | 180.0° |
C02 | C19 | C18 | C14 | 1.1° | 0.0° |
C19 | C02 | C03 | C04 | 0.8° | 0.1° |
C19 | C02 | C03 | H4 | 179.2° | 179.9° |
C18 | C19 | C02 | C03 | 1.1° | 0.0° |
C19 | C18 | N17 | C14 | 179.9° | 180.0° |
C19 | C18 | N17 | N16 | 178.5° | 179.9° |
C19 | C18 | C14 | C04 | 0.8° | 0.1° |
C19 | C18 | C14 | C15 | 179.1° | 179.8° |
C19 | C18 | N17 | H16 | 1.5° | 0.0° |
C02 | C03 | C04 | H4 | 180.0° | 179.8° |
C02 | C03 | C04 | C14 | 0.4° | 0.2° |
C02 | C03 | C04 | N05 | 179.5° | 180.0° |
C03 | C02 | C19 | H17 | 178.9° | 179.9° |
C18 | N17 | N16 | H16 | 180.0° | 180.0° |
C18 | N17 | N16 | C15 | 1.4° | 0.1° |
N17 | C18 | C14 | C04 | 179.4° | 179.9° |
N17 | C18 | C14 | C15 | 0.8° | 0.2° |
N17 | C18 | C19 | H17 | 0.9° | 0.0° |
N16 | N17 | C18 | C14 | 1.4° | 0.0° |
N17 | N16 | C15 | C14 | 0.9° | 0.3° |
N17 | N16 | C15 | H3 | 179.1° | 180.0° |
C18 | C14 | C04 | C03 | 0.4° | 0.2° |
C18 | C14 | C15 | N16 | 0.1° | 0.3° |
C18 | C14 | C04 | C15 | 179.8° | 179.9° |
C18 | C14 | C04 | N05 | 179.3° | 180.0° |
C18 | C14 | C15 | H3 | 179.9° | 180.0° |
C14 | C18 | C19 | H17 | 178.9° | 180.0° |
C14 | C18 | N17 | H16 | 178.6° | 180.0° |
C03 | C04 | C14 | N05 | 178.9° | 179.8° |
C03 | C04 | C14 | C15 | 179.3° | 179.7° |
C03 | C04 | N05 | C06 | 159.9° | 0.0° |
C03 | C04 | N05 | H5 | 38.0° | 180.0° |
N16 | C15 | C14 | C04 | 179.7° | 179.9° |
N16 | C15 | C14 | H3 | 180.0° | 179.8° |
C15 | N16 | N17 | H16 | 178.6° | 179.8° |
C14 | C04 | N05 | C06 | 21.2° | 179.8° |
C04 | C14 | C15 | H3 | 0.3° | 0.1° |
C14 | C04 | C03 | H4 | 179.6° | 180.0° |
C14 | C04 | N05 | H5 | 143.0° | 0.3° |
C15 | C14 | C04 | N05 | 0.5° | 0.1° |
C04 | N05 | C06 | H5 | 121.9° | 180.0° |
C04 | N05 | C06 | C07 | 173.7° | 180.0° |
N05 | C04 | C03 | H4 | 0.6° | 0.2° |
C04 | N05 | C06 | H6 | 67.1° | 60.0° |
C04 | N05 | C06 | H7 | 54.6° | 60.0° |
N05 | C06 | C07 | H6 | 119.2° | 120.0° |
N05 | C06 | C07 | H7 | 119.2° | 120.0° |
N05 | C06 | C07 | C12 | 72.6° | 175.0° |
N05 | C06 | C07 | C08 | 166.7° | 65.0° |
N05 | C06 | H6 | H7 | 122.4° | 120.0° |
N05 | C06 | C07 | H8 | 46.8° | 55.0° |
C06 | C07 | C12 | C08 | 121.0° | 120.0° |
C06 | C07 | C12 | H8 | 119.4° | 120.0° |
C06 | C07 | C08 | H8 | 119.9° | 119.9° |
C06 | C07 | C12 | C11 | 178.9° | 180.0° |
C06 | C07 | C08 | C09 | 179.5° | 180.0° |
C06 | C07 | C08 | CL1 | 61.1° | 60.0° |
C07 | C06 | N05 | H5 | 51.9° | 0.0° |
C07 | C06 | H6 | H7 | 122.3° | 120.0° |
C06 | C07 | C08 | H9 | 56.5° | 60.0° |
C06 | C07 | C12 | H14 | 61.0° | 60.0° |
C06 | C07 | C12 | H15 | 58.9° | 60.0° |
C12 | C07 | C08 | H8 | 119.7° | 120.1° |
C07 | C12 | C11 | H14 | 120.1° | 120.0° |
C07 | C12 | C11 | H15 | 120.1° | 120.1° |
C12 | C07 | C08 | C09 | 60.0° | 60.0° |
C12 | C07 | C08 | CL1 | 59.4° | 60.0° |
C07 | C12 | C11 | C10 | 55.5° | 60.0° |
C12 | C07 | C06 | H6 | 168.2° | 65.0° |
C12 | C07 | C06 | H7 | 46.6° | 55.0° |
C12 | C07 | C08 | H9 | 177.0° | 180.0° |
C07 | C12 | C11 | H12 | 176.0° | 60.0° |
C07 | C12 | C11 | H13 | 65.0° | 180.0° |
C07 | C12 | H14 | H15 | 119.7° | 120.1° |
C08 | C07 | C12 | C11 | 60.1° | 60.0° |
C07 | C08 | C09 | CL1 | 117.7° | 120.0° |
C07 | C08 | C09 | H9 | 123.2° | 120.0° |
C07 | C08 | CL1 | H9 | 119.6° | 120.0° |
C07 | C08 | C09 | C10 | 55.5° | 60.0° |
C08 | C07 | C06 | H6 | 47.5° | 55.0° |
C08 | C07 | C06 | H7 | 74.1° | 175.0° |
C07 | C08 | C09 | H10 | 65.0° | 180.0° |
C07 | C08 | C09 | H11 | 175.9° | 60.0° |
C08 | C07 | C12 | H14 | 60.0° | 60.0° |
C08 | C07 | C12 | H15 | 179.8° | 180.0° |
C12 | C11 | C10 | H12 | 120.5° | 119.9° |
C12 | C11 | C10 | H13 | 120.5° | 120.0° |
C12 | C11 | C10 | C09 | 50.5° | 60.0° |
C12 | C11 | C10 | H1 | 69.8° | 180.0° |
C12 | C11 | C10 | H2 | 170.9° | 60.0° |
C11 | C12 | C07 | H8 | 59.5° | 60.0° |
C12 | C11 | H12 | H13 | 118.5° | 120.0° |
C11 | C12 | H14 | H15 | 119.7° | 120.0° |
C09 | C08 | CL1 | H9 | 120.9° | 120.0° |
C08 | C09 | C10 | C11 | 50.3° | 60.0° |
C08 | C09 | C10 | H10 | 120.5° | 120.0° |
C08 | C09 | C10 | H11 | 120.4° | 119.9° |
C08 | C09 | C10 | H1 | 70.0° | 180.0° |
C08 | C09 | C10 | H2 | 170.7° | 60.1° |
C09 | C08 | C07 | H8 | 59.7° | 60.0° |
C08 | C09 | H10 | H11 | 118.6° | 120.0° |
CL1 | C08 | C09 | C10 | 62.2° | 60.0° |
CL1 | C08 | C07 | H8 | 179.1° | 180.0° |
CL1 | C08 | C09 | H10 | 177.3° | 60.0° |
CL1 | C08 | C09 | H11 | 58.3° | 180.0° |
C11 | C10 | C09 | H1 | 120.3° | 120.0° |
C11 | C10 | C09 | H2 | 120.4° | 120.1° |
C11 | C10 | H1 | H2 | 118.9° | 120.0° |
C11 | C10 | C09 | H10 | 70.1° | 180.0° |
C11 | C10 | C09 | H11 | 170.8° | 59.9° |
C10 | C11 | H12 | H13 | 118.5° | 120.0° |
C10 | C11 | C12 | H14 | 64.6° | 60.0° |
C10 | C11 | C12 | H15 | 175.6° | 180.0° |
C09 | C10 | H1 | H2 | 119.0° | 120.0° |
C10 | C09 | C08 | H9 | 178.7° | 180.0° |
C10 | C09 | H10 | H11 | 118.6° | 120.0° |
C09 | C10 | C11 | H12 | 171.0° | 59.9° |
C09 | C10 | C11 | H13 | 70.0° | 180.0° |
H1 | C10 | C09 | H10 | 169.5° | 60.0° |
H1 | C10 | C09 | H11 | 50.4° | 60.1° |
H1 | C10 | C11 | H12 | 50.7° | 60.0° |
H1 | C10 | C11 | H13 | 169.7° | 60.0° |
H2 | C10 | C09 | H10 | 50.2° | 59.9° |
H2 | C10 | C09 | H11 | 68.9° | NaN° |
H2 | C10 | C11 | H12 | 68.6° | 180.0° |
H2 | C10 | C11 | H13 | 50.4° | 60.0° |
H5 | N05 | C06 | H6 | 171.1° | 119.9° |
H5 | N05 | C06 | H7 | 67.3° | 120.0° |
H6 | C06 | C07 | H8 | 72.3° | 175.0° |
H7 | C06 | C07 | H8 | 166.0° | 65.1° |
H8 | C07 | C08 | H9 | 63.4° | 59.9° |
H8 | C07 | C12 | H14 | 179.6° | 180.0° |
H8 | C07 | C12 | H15 | 60.5° | 60.0° |
H9 | C08 | C09 | H10 | 58.2° | 60.0° |
H9 | C08 | C09 | H11 | 60.9° | 60.0° |
H12 | C11 | C12 | H14 | 55.9° | 180.0° |
H12 | C11 | C12 | H15 | 63.9° | 60.1° |
H13 | C11 | C12 | H14 | 174.9° | 60.0° |
H13 | C11 | C12 | H15 | 55.1° | 60.0° |