HXM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
N23 | C20 | sing | 1.40Å | 1.46Å | |
N23 | S24 | sing | 1.66Å | 1.71Å | |
C20 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
O28 | C14 | sing | 1.43Å | 1.40Å | |
CL1 | C03 | sing | 1.74Å | 1.78Å | |
C17 | O16 | sing | 1.36Å | 1.39Å | |
C17 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
O16 | C15 | sing | 1.43Å | 1.39Å | |
C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
C03 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
CL2 | C02 | sing | 1.74Å | 1.79Å | |
C02 | C01 | doub | 1.38Å | 1.38Å | Aromatic |
O27 | S24 | doub | 1.42Å | 1.47Å | |
C05 | C07 | sing | 1.51Å | 1.53Å | |
C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
C07 | C08 | sing | 1.53Å | 1.53Å | |
C01 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
O26 | S24 | doub | 1.42Å | 1.46Å | |
C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
S24 | C25 | sing | 1.81Å | 1.82Å | |
C14 | C15 | sing | 1.53Å | 1.52Å | |
C14 | C13 | sing | 1.53Å | 1.53Å | |
C08 | N09 | sing | 1.47Å | 1.46Å | |
N09 | C13 | sing | 1.47Å | 1.45Å | |
N09 | C10 | sing | 1.47Å | 1.46Å | |
C11 | C10 | sing | 1.53Å | 1.53Å | |
C12 | C10 | sing | 1.53Å | 1.52Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C12 | H2 | sing | 1.09Å | 1.10Å | |
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 | |
C14 | H7 | sing | 1.09Å | 1.10Å | |
C18 | H8 | sing | 1.08Å | 1.08Å | |
C19 | H9 | sing | 1.08Å | 1.08Å | |
C22 | H10 | sing | 1.08Å | 1.08Å | |
N23 | H11 | sing | 0.97Å | 1.00Å | |
C01 | H12 | sing | 1.08Å | 1.08Å | |
C04 | H13 | sing | 1.08Å | 1.08Å | |
C06 | H14 | sing | 1.08Å | 1.08Å | |
C07 | H15 | sing | 1.09Å | 1.10Å | |
C07 | H16 | sing | 1.09Å | 1.10Å | |
C08 | H17 | sing | 1.09Å | 1.10Å | |
C08 | H18 | sing | 1.09Å | 1.10Å | |
C11 | H20 | sing | 1.09Å | 1.10Å | |
C11 | H21 | sing | 1.09Å | 1.10Å | |
C11 | H22 | sing | 1.09Å | 1.10Å | |
C15 | H23 | sing | 1.09Å | 1.10Å | |
C15 | H24 | sing | 1.09Å | 1.10Å | |
C21 | H25 | sing | 1.08Å | 1.08Å | |
C25 | H26 | sing | 1.09Å | 1.10Å | |
C25 | H27 | sing | 1.09Å | 1.10Å | |
C25 | H28 | sing | 1.09Å | 1.10Å | |
O28 | H29 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C18 | C19 | C20 | 120.0° | 120.0° |
C19 | C18 | C17 | 120.2° | 120.0° |
C19 | C18 | H8 | 119.9° | 120.0° |
C18 | C19 | H9 | 120.0° | 120.0° |
C19 | C20 | N23 | 120.0° | 120.0° |
C19 | C20 | C21 | 119.9° | 120.0° |
C20 | C19 | H9 | 120.0° | 120.0° |
C18 | C17 | O16 | 118.8° | 120.0° |
C18 | C17 | C22 | 119.7° | 120.0° |
C17 | C18 | H8 | 119.9° | 120.0° |
C20 | N23 | S24 | 119.9° | 119.9° |
N23 | C20 | C21 | 119.9° | 120.0° |
C20 | N23 | H11 | 106.8° | 120.1° |
N23 | S24 | O27 | 111.5° | 104.3° |
N23 | S24 | O26 | 111.1° | 104.3° |
N23 | S24 | C25 | 110.2° | 104.5° |
S24 | N23 | H11 | 106.8° | 120.0° |
C20 | C21 | C22 | 120.0° | 120.0° |
C20 | C21 | H25 | 120.0° | 120.0° |
O28 | C14 | C15 | 109.2° | 109.5° |
O28 | C14 | C13 | 109.2° | 109.5° |
O28 | C14 | H7 | 110.6° | 109.4° |
C14 | O28 | H29 | 109.5° | 114.0° |
CL1 | C03 | C04 | 120.7° | 120.0° |
CL1 | C03 | C02 | 119.2° | 120.0° |
O16 | C17 | C22 | 119.6° | 120.0° |
C17 | O16 | C15 | 115.1° | 117.0° |
C17 | C22 | C21 | 120.2° | 120.0° |
C17 | C22 | H10 | 119.9° | 120.0° |
O16 | C15 | C14 | 107.3° | 109.5° |
O16 | C15 | H23 | 110.0° | 109.5° |
O16 | C15 | H24 | 110.0° | 109.4° |
C04 | C03 | C02 | 120.1° | 120.0° |
C03 | C04 | C05 | 119.9° | 120.0° |
C03 | C04 | H13 | 120.0° | 120.0° |
C03 | C02 | CL2 | 119.3° | 120.1° |
C03 | C02 | C01 | 120.0° | 120.0° |
C04 | C05 | C07 | 119.6° | 120.0° |
C04 | C05 | C06 | 119.7° | 120.0° |
C05 | C04 | H13 | 120.0° | 120.0° |
CL2 | C02 | C01 | 120.7° | 120.0° |
C02 | C01 | C06 | 119.8° | 120.0° |
C02 | C01 | H12 | 120.1° | 120.0° |
O27 | S24 | O26 | 101.2° | 121.0° |
O27 | S24 | C25 | 111.2° | 110.5° |
C07 | C05 | C06 | 120.2° | 120.0° |
C05 | C07 | C08 | 113.3° | 109.4° |
C05 | C07 | H15 | 108.5° | 109.5° |
C05 | C07 | H16 | 108.5° | 109.4° |
C05 | C06 | C01 | 120.2° | 120.0° |
C05 | C06 | H14 | 119.9° | 120.0° |
C07 | C08 | N09 | 110.3° | 109.5° |
C08 | C07 | H15 | 108.5° | 109.5° |
C08 | C07 | H16 | 108.5° | 109.5° |
C07 | C08 | H17 | 109.3° | 109.5° |
C07 | C08 | H18 | 109.3° | 109.4° |
C06 | C01 | H12 | 120.1° | 120.0° |
C01 | C06 | H14 | 119.9° | 120.0° |
O26 | S24 | C25 | 111.4° | 110.5° |
C21 | C22 | H10 | 120.0° | 120.0° |
C22 | C21 | H25 | 120.0° | 120.0° |
S24 | C25 | H26 | 109.5° | 109.5° |
S24 | C25 | H27 | 109.5° | 109.5° |
S24 | C25 | H28 | 109.5° | 109.4° |
C15 | C14 | C13 | 110.0° | 109.5° |
C15 | C14 | H7 | 108.9° | 109.5° |
C14 | C15 | H23 | 110.0° | 109.5° |
C14 | C15 | H24 | 110.0° | 109.4° |
C14 | C13 | N09 | 110.0° | 109.5° |
C14 | C13 | H5 | 109.3° | 109.4° |
C14 | C13 | H6 | 109.3° | 109.5° |
C13 | C14 | H7 | 108.9° | 109.4° |
C08 | N09 | C13 | 109.5° | 111.0° |
C08 | N09 | C10 | 110.3° | 111.0° |
N09 | C08 | H17 | 109.3° | 109.5° |
N09 | C08 | H18 | 109.2° | 109.5° |
C13 | N09 | C10 | 109.3° | 111.0° |
N09 | C13 | H5 | 109.3° | 109.5° |
N09 | C13 | H6 | 109.4° | 109.5° |
N09 | C10 | C11 | 110.2° | 109.5° |
N09 | C10 | C12 | 109.4° | 109.5° |
N09 | C10 | H1 | 109.2° | 109.5° |
C11 | C10 | C12 | 111.6° | 109.5° |
C11 | C10 | H1 | 108.1° | 109.5° |
C10 | C11 | H20 | 109.5° | 109.5° |
C10 | C11 | H21 | 109.5° | 109.5° |
C10 | C11 | H22 | 109.5° | 109.4° |
C12 | C10 | H1 | 108.3° | 109.5° |
C10 | C12 | H2 | 109.5° | 109.5° |
C10 | C12 | H3 | 109.5° | 109.5° |
C10 | C12 | H4 | 109.5° | 109.5° |
H2 | C12 | H3 | 109.5° | 109.5° |
H2 | C12 | H4 | 109.5° | 109.5° |
H3 | C12 | H4 | 109.5° | 109.4° |
H5 | C13 | H6 | 109.5° | 109.5° |
H15 | C07 | H16 | 109.5° | 109.5° |
H17 | C08 | H18 | 109.5° | 109.4° |
H20 | C11 | H21 | 109.5° | 109.5° |
H20 | C11 | H22 | 109.4° | 109.5° |
H21 | C11 | H22 | 109.5° | 109.5° |
H23 | C15 | H24 | 109.5° | 109.4° |
H26 | C25 | H27 | 109.5° | 109.5° |
H26 | C25 | H28 | 109.5° | 109.5° |
H27 | C25 | H28 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C18 | C19 | C20 | H9 | 180.0° | 179.9° |
C19 | C18 | C17 | H8 | 180.0° | 179.9° |
C18 | C19 | C20 | N23 | 177.1° | 180.0° |
C18 | C19 | C20 | C21 | 0.9° | 0.4° |
C19 | C18 | C17 | O16 | 165.9° | 180.0° |
C19 | C18 | C17 | C22 | 1.9° | 0.2° |
C20 | C19 | C18 | C17 | 0.7° | 0.1° |
C19 | C20 | N23 | C21 | 176.1° | 179.6° |
C19 | C20 | N23 | S24 | 118.8° | 104.9° |
C19 | C20 | C21 | C22 | 2.3° | 0.4° |
C20 | C19 | C18 | H8 | 179.3° | 180.0° |
C19 | C20 | N23 | H11 | 119.8° | 75.2° |
C19 | C20 | C21 | H25 | 177.7° | 180.0° |
C18 | C17 | O16 | C22 | 164.1° | 179.8° |
C18 | C17 | O16 | C15 | 143.5° | 0.3° |
C18 | C17 | C22 | C21 | 3.2° | 0.2° |
C17 | C18 | C19 | H9 | 179.3° | 180.0° |
C18 | C17 | C22 | H10 | 176.8° | 179.7° |
C20 | N23 | S24 | H11 | 121.4° | 180.0° |
C20 | N23 | S24 | O27 | 165.7° | 51.3° |
C20 | N23 | S24 | O26 | 82.3° | 179.2° |
N23 | C20 | C21 | C22 | 178.4° | 180.0° |
C20 | N23 | S24 | C25 | 41.6° | 64.8° |
N23 | C20 | C19 | H9 | 2.9° | 0.1° |
N23 | C20 | C21 | H25 | 1.5° | 0.4° |
S24 | N23 | C20 | C21 | 57.4° | 75.5° |
N23 | S24 | O27 | O26 | 118.1° | 116.8° |
N23 | S24 | O27 | C25 | 123.5° | 111.8° |
N23 | S24 | O26 | C25 | 123.3° | 111.7° |
N23 | S24 | C25 | H26 | 180.0° | 64.9° |
N23 | S24 | C25 | H27 | 60.0° | 175.0° |
N23 | S24 | C25 | H28 | 60.0° | 55.1° |
C20 | C21 | C22 | C17 | 3.4° | 0.1° |
C20 | C21 | C22 | H25 | 180.0° | 179.6° |
C21 | C20 | C19 | H9 | 179.1° | 179.7° |
C20 | C21 | C22 | H10 | 176.6° | 180.0° |
C21 | C20 | N23 | H11 | 64.1° | 104.5° |
O28 | C14 | C15 | O16 | 25.5° | 64.9° |
O28 | C14 | C15 | C13 | 119.8° | 120.1° |
O28 | C14 | C15 | H7 | 120.9° | 120.0° |
O28 | C14 | C13 | H7 | 120.8° | 120.0° |
O28 | C14 | C13 | N09 | 19.1° | 64.4° |
O28 | C14 | C13 | H5 | 101.0° | 55.6° |
O28 | C14 | C13 | H6 | 139.2° | 175.6° |
O28 | C14 | C15 | H23 | 94.1° | 175.0° |
O28 | C14 | C15 | H24 | 145.2° | 55.0° |
CL1 | C03 | C04 | C02 | 178.8° | 180.0° |
CL1 | C03 | C04 | C05 | 176.0° | 180.0° |
CL1 | C03 | C02 | CL2 | 1.5° | 0.0° |
CL1 | C03 | C02 | C01 | 178.7° | 180.0° |
CL1 | C03 | C04 | H13 | 4.0° | 0.1° |
O16 | C17 | C22 | C21 | 167.2° | 179.9° |
C17 | O16 | C15 | C14 | 169.5° | 180.0° |
O16 | C17 | C18 | H8 | 14.1° | 0.0° |
O16 | C17 | C22 | H10 | 12.8° | 0.0° |
C17 | O16 | C15 | H23 | 70.9° | 59.9° |
C17 | O16 | C15 | H24 | 49.8° | 60.1° |
C22 | C17 | O16 | C15 | 52.4° | 179.9° |
C17 | C22 | C21 | H10 | 180.0° | 179.9° |
C22 | C17 | C18 | H8 | 178.1° | 179.7° |
C17 | C22 | C21 | H25 | 176.5° | 179.7° |
O16 | C15 | C14 | H23 | 119.7° | 120.1° |
O16 | C15 | C14 | H24 | 119.6° | 119.9° |
O16 | C15 | C14 | C13 | 145.4° | 175.0° |
O16 | C15 | C14 | H7 | 95.3° | 55.1° |
O16 | C15 | H23 | H24 | 121.0° | 120.0° |
C03 | C04 | C05 | H13 | 180.0° | 179.9° |
C04 | C03 | C02 | CL2 | 177.3° | 180.0° |
C04 | C03 | C02 | C01 | 2.5° | 0.0° |
C03 | C04 | C05 | C07 | 178.0° | 179.9° |
C03 | C04 | C05 | C06 | 6.2° | 0.0° |
C02 | C03 | C04 | C05 | 2.9° | 0.0° |
C03 | C02 | CL2 | C01 | 179.8° | 180.0° |
C03 | C02 | C01 | C06 | 4.5° | 0.0° |
C03 | C02 | C01 | H12 | 175.6° | 179.7° |
C02 | C03 | C04 | H13 | 177.2° | 179.9° |
C04 | C05 | C07 | C06 | 171.7° | 180.0° |
C04 | C05 | C07 | C08 | 152.8° | 90.0° |
C04 | C05 | C06 | C01 | 4.2° | 0.0° |
C04 | C05 | C06 | H14 | 175.8° | 179.7° |
C04 | C05 | C07 | H15 | 86.7° | 150.0° |
C04 | C05 | C07 | H16 | 32.2° | 30.0° |
CL2 | C02 | C01 | C06 | 175.3° | 180.0° |
CL2 | C02 | C01 | H12 | 4.6° | 0.4° |
C02 | C01 | C06 | C05 | 1.1° | 0.0° |
C02 | C01 | C06 | H12 | 180.0° | 179.7° |
C02 | C01 | C06 | H14 | 178.9° | 179.7° |
O27 | S24 | O26 | C25 | 118.2° | 131.5° |
O27 | S24 | N23 | H11 | 44.2° | 128.6° |
O27 | S24 | C25 | H26 | 55.8° | 176.6° |
O27 | S24 | C25 | H27 | 175.8° | 63.4° |
O27 | S24 | C25 | H28 | 64.2° | 56.6° |
C05 | C07 | C08 | H15 | 120.6° | 120.0° |
C05 | C07 | C08 | H16 | 120.6° | 119.9° |
C07 | C05 | C06 | C01 | 175.9° | 180.0° |
C05 | C07 | C08 | N09 | 177.4° | 172.7° |
C07 | C05 | C04 | H13 | 2.0° | 0.1° |
C07 | C05 | C06 | H14 | 4.0° | 0.3° |
C05 | C07 | H15 | H16 | 118.3° | 120.0° |
C05 | C07 | C08 | H17 | 57.2° | 52.7° |
C05 | C07 | C08 | H18 | 62.5° | 67.3° |
C06 | C05 | C07 | C08 | 35.5° | 90.0° |
C05 | C06 | C01 | H14 | 180.0° | 179.7° |
C05 | C06 | C01 | H12 | 178.9° | 179.7° |
C06 | C05 | C04 | H13 | 173.8° | 179.9° |
C06 | C05 | C07 | H15 | 85.1° | 29.9° |
C06 | C05 | C07 | H16 | 156.0° | 150.0° |
C07 | C08 | N09 | H17 | 120.1° | 120.0° |
C07 | C08 | N09 | H18 | 120.1° | 120.0° |
C07 | C08 | N09 | C13 | 65.5° | 166.6° |
C07 | C08 | N09 | C10 | 174.3° | 69.4° |
C08 | C07 | H15 | H16 | 118.2° | 120.0° |
C07 | C08 | H17 | H18 | 119.6° | 120.0° |
O26 | S24 | N23 | H11 | 156.3° | 0.8° |
O26 | S24 | C25 | H26 | 56.3° | 46.7° |
O26 | S24 | C25 | H27 | 63.8° | 73.3° |
O26 | S24 | C25 | H28 | 176.3° | 166.7° |
C25 | S24 | N23 | H11 | 79.8° | 115.3° |
S24 | C25 | H26 | H27 | 120.0° | 120.1° |
S24 | C25 | H26 | H28 | 120.0° | 120.0° |
S24 | C25 | H27 | H28 | 120.0° | 120.0° |
C15 | C14 | C13 | H7 | 119.3° | 120.0° |
C15 | C14 | C13 | N09 | 138.9° | 175.5° |
C15 | C14 | C13 | H5 | 18.9° | 64.5° |
C15 | C14 | C13 | H6 | 101.0° | 55.5° |
C14 | C15 | H23 | H24 | 121.0° | 120.0° |
C15 | C14 | O28 | H29 | 180.0° | 60.1° |
C14 | C13 | N09 | C08 | 91.2° | 160.8° |
C14 | C13 | N09 | H5 | 120.1° | 120.0° |
C14 | C13 | N09 | H6 | 120.1° | 120.0° |
C14 | C13 | N09 | C10 | 147.9° | 75.2° |
C14 | C13 | H5 | H6 | 119.8° | 120.0° |
C13 | C14 | C15 | H23 | 25.7° | 54.9° |
C13 | C14 | C15 | H24 | 95.0° | 65.0° |
C13 | C14 | O28 | H29 | 59.7° | 60.0° |
C08 | N09 | C13 | C10 | 120.9° | 124.0° |
C08 | N09 | C10 | C11 | 43.2° | 32.2° |
C08 | N09 | C10 | C12 | 166.2° | 87.8° |
C08 | N09 | C10 | H1 | 75.5° | 152.2° |
C08 | N09 | C13 | H5 | 148.7° | 79.2° |
C08 | N09 | C13 | H6 | 28.8° | 40.8° |
N09 | C08 | C07 | H15 | 62.1° | 67.3° |
N09 | C08 | C07 | H16 | 56.8° | 52.7° |
N09 | C08 | H17 | H18 | 119.6° | 120.0° |
C13 | N09 | C10 | C11 | 163.5° | 91.8° |
C13 | N09 | C10 | C12 | 73.4° | 148.1° |
C13 | N09 | C10 | H1 | 44.9° | 28.2° |
N09 | C13 | H5 | H6 | 119.8° | 120.0° |
N09 | C13 | C14 | H7 | 101.8° | 55.6° |
C13 | N09 | C08 | H17 | 54.7° | 46.6° |
C13 | N09 | C08 | H18 | 174.4° | 73.4° |
N09 | C10 | C11 | C12 | 121.8° | 120.0° |
N09 | C10 | C11 | H1 | 119.2° | 120.0° |
N09 | C10 | C12 | H1 | 118.9° | 120.0° |
N09 | C10 | C12 | H2 | 180.0° | 54.4° |
N09 | C10 | C12 | H3 | 60.0° | 174.4° |
N09 | C10 | C12 | H4 | 60.0° | 65.7° |
C10 | N09 | C13 | H5 | 27.8° | 44.8° |
C10 | N09 | C13 | H6 | 92.0° | 164.8° |
C10 | N09 | C08 | H17 | 65.6° | 170.6° |
C10 | N09 | C08 | H18 | 54.2° | 50.6° |
N09 | C10 | C11 | H20 | 180.0° | 180.0° |
N09 | C10 | C11 | H21 | 60.0° | 59.9° |
N09 | C10 | C11 | H22 | 60.0° | 60.0° |
C11 | C10 | C12 | H1 | 118.9° | 120.0° |
C11 | C10 | C12 | H2 | 57.7° | 174.4° |
C11 | C10 | C12 | H3 | 62.3° | 65.6° |
C11 | C10 | C12 | H4 | 177.8° | 54.3° |
C10 | C11 | H20 | H21 | 120.0° | 120.0° |
C10 | C11 | H20 | H22 | 120.0° | 119.9° |
C10 | C11 | H21 | H22 | 120.0° | 119.9° |
C10 | C12 | H2 | H3 | 120.0° | 120.0° |
C10 | C12 | H2 | H4 | 120.0° | 120.0° |
C10 | C12 | H3 | H4 | 120.0° | 120.0° |
C12 | C10 | C11 | H20 | 58.2° | 60.0° |
C12 | C10 | C11 | H21 | 178.2° | 180.0° |
C12 | C10 | C11 | H22 | 61.8° | 60.0° |
H1 | C10 | C12 | H2 | 61.2° | 65.6° |
H1 | C10 | C12 | H3 | 178.8° | 54.4° |
H1 | C10 | C12 | H4 | 58.9° | 174.3° |
H1 | C10 | C11 | H20 | 60.8° | 60.0° |
H1 | C10 | C11 | H21 | 59.3° | 60.1° |
H1 | C10 | C11 | H22 | 179.2° | 180.0° |
H2 | C12 | H3 | H4 | 120.0° | 120.0° |
H5 | C13 | C14 | H7 | 138.2° | 175.5° |
H6 | C13 | C14 | H7 | 18.3° | 64.5° |
H7 | C14 | C15 | H23 | 145.0° | 65.0° |
H7 | C14 | C15 | H24 | 24.3° | 175.0° |
H7 | C14 | O28 | H29 | 60.1° | 179.9° |
H8 | C18 | C19 | H9 | 0.7° | 0.1° |
H10 | C22 | C21 | H25 | 3.5° | 0.4° |
H12 | C01 | C06 | H14 | 1.1° | 0.0° |
H15 | C07 | C08 | H17 | 177.8° | 172.7° |
H15 | C07 | C08 | H18 | 58.0° | 52.7° |
H16 | C07 | C08 | H17 | 63.3° | 67.3° |
H16 | C07 | C08 | H18 | 176.9° | 172.8° |
H20 | C11 | H21 | H22 | 120.0° | 120.1° |
H26 | C25 | H27 | H28 | 120.0° | 120.0° |