0F5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C06 | N05 | doub | 1.32Å | 1.41Å | Aromatic |
C06 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
N28 | C04 | sing | 1.39Å | 1.30Å | |
N28 | C21 | sing | 1.46Å | 1.46Å | |
C22 | C21 | sing | 1.53Å | 1.54Å | |
C22 | C23 | sing | 1.53Å | 1.56Å | |
N05 | C01 | sing | 1.32Å | 1.37Å | Aromatic |
C04 | N02 | doub | 1.33Å | 1.36Å | Aromatic |
C26 | C21 | sing | 1.53Å | 1.54Å | |
C26 | C25 | sing | 1.53Å | 1.54Å | |
C23 | C24 | sing | 1.53Å | 1.57Å | |
C24 | C25 | sing | 1.53Å | 1.44Å | |
C24 | N27 | sing | 1.47Å | 1.48Å | |
C01 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
N02 | C03 | sing | 1.33Å | 1.36Å | Aromatic |
C03 | C07 | sing | 1.48Å | 1.44Å | |
C07 | C11 | doub | 1.39Å | 1.44Å | Aromatic |
C07 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
O20 | C17 | doub | 1.22Å | 1.22Å | |
C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
C09 | C08 | doub | 1.38Å | 1.42Å | Aromatic |
S18 | C17 | sing | 1.77Å | 1.79Å | |
S18 | C14 | sing | 1.78Å | 1.71Å | |
C17 | N16 | sing | 1.34Å | 1.35Å | |
C12 | C13 | sing | 1.47Å | 1.46Å | |
C12 | C10 | doub | 1.40Å | 1.43Å | Aromatic |
C08 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
C14 | C13 | doub | 1.35Å | 1.41Å | |
C14 | C15 | sing | 1.47Å | 1.40Å | |
N16 | C15 | sing | 1.32Å | 1.36Å | |
C15 | O19 | doub | 1.22Å | 1.25Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C13 | H2 | sing | 1.08Å | 1.08Å | |
C21 | H4 | sing | 1.09Å | 1.10Å | |
C22 | H5 | sing | 1.09Å | 1.10Å | |
C22 | H6 | sing | 1.09Å | 1.10Å | |
C24 | H7 | sing | 1.09Å | 1.10Å | |
C26 | H8 | sing | 1.09Å | 1.10Å | |
C26 | H9 | sing | 1.09Å | 1.10Å | |
N16 | H10 | sing | 0.97Å | 1.00Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C08 | H12 | sing | 1.08Å | 1.08Å | |
C09 | H13 | sing | 1.08Å | 1.08Å | |
C01 | H14 | sing | 1.08Å | 1.08Å | |
C06 | H15 | sing | 1.08Å | 1.08Å | |
N28 | H16 | sing | 0.97Å | 1.00Å | |
C23 | H17 | sing | 1.09Å | 1.10Å | |
C23 | H18 | sing | 1.09Å | 1.10Å | |
N27 | H19 | sing | 1.01Å | 1.00Å | |
N27 | H20 | sing | 1.01Å | 1.00Å | |
C25 | H22 | sing | 1.09Å | 1.10Å | |
C25 | H23 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N05 | C06 | C04 | 113.0° | 120.1° |
C06 | N05 | C01 | 122.5° | 120.2° |
N05 | C06 | H15 | 123.5° | 120.0° |
C06 | C04 | N28 | 117.8° | 120.0° |
C06 | C04 | N02 | 124.2° | 119.9° |
C04 | C06 | H15 | 123.5° | 119.9° |
C04 | N28 | C21 | 121.6° | 120.0° |
N28 | C04 | N02 | 118.0° | 120.1° |
C04 | N28 | H16 | 106.4° | 120.0° |
N28 | C21 | C22 | 110.0° | 109.5° |
N28 | C21 | C26 | 105.0° | 109.5° |
N28 | C21 | H4 | 111.7° | 109.5° |
C21 | N28 | H16 | 106.4° | 120.0° |
C21 | C22 | C23 | 105.3° | 109.5° |
C22 | C21 | C26 | 108.9° | 109.5° |
C22 | C21 | H4 | 110.5° | 109.5° |
C21 | C22 | H5 | 110.5° | 109.5° |
C21 | C22 | H6 | 110.5° | 109.4° |
C22 | C23 | C24 | 113.3° | 109.4° |
C23 | C22 | H5 | 110.5° | 109.5° |
C23 | C22 | H6 | 110.5° | 109.5° |
C22 | C23 | H17 | 108.5° | 109.5° |
C22 | C23 | H18 | 108.5° | 109.5° |
N05 | C01 | C03 | 122.0° | 120.1° |
N05 | C01 | H14 | 119.0° | 120.0° |
C04 | N02 | C03 | 122.2° | 119.8° |
C21 | C26 | C25 | 103.7° | 109.5° |
C26 | C21 | H4 | 110.5° | 109.5° |
C21 | C26 | H8 | 110.9° | 109.4° |
C21 | C26 | H9 | 110.9° | 109.4° |
C26 | C25 | C24 | 106.0° | 109.4° |
C25 | C26 | H8 | 110.9° | 109.5° |
C25 | C26 | H9 | 110.9° | 109.5° |
C26 | C25 | H22 | 110.4° | 109.5° |
C26 | C25 | H23 | 110.4° | 109.5° |
C23 | C24 | C25 | 104.2° | 109.5° |
C23 | C24 | N27 | 113.8° | 109.4° |
C23 | C24 | H7 | 109.5° | 109.5° |
C24 | C23 | H17 | 108.5° | 109.5° |
C24 | C23 | H18 | 108.5° | 109.5° |
C25 | C24 | N27 | 107.1° | 109.5° |
C25 | C24 | H7 | 111.2° | 109.5° |
C24 | C25 | H22 | 110.4° | 109.5° |
C24 | C25 | H23 | 110.3° | 109.4° |
N27 | C24 | H7 | 110.8° | 109.5° |
C24 | N27 | H19 | 109.5° | 111.0° |
C24 | N27 | H20 | 109.5° | 111.0° |
C01 | C03 | N02 | 116.0° | 119.9° |
C01 | C03 | C07 | 124.1° | 120.1° |
C03 | C01 | H14 | 119.0° | 119.9° |
N02 | C03 | C07 | 119.9° | 120.1° |
C03 | C07 | C11 | 120.4° | 120.0° |
C03 | C07 | C09 | 123.1° | 120.0° |
C11 | C07 | C09 | 116.2° | 119.9° |
C07 | C11 | C12 | 121.9° | 119.7° |
C07 | C11 | H11 | 119.0° | 120.2° |
C07 | C09 | C08 | 122.0° | 120.2° |
C07 | C09 | H13 | 119.0° | 119.9° |
O20 | C17 | S18 | 121.3° | 126.6° |
O20 | C17 | N16 | 125.3° | 126.5° |
C11 | C12 | C13 | 121.0° | 120.1° |
C11 | C12 | C10 | 121.3° | 119.8° |
C12 | C11 | H11 | 119.0° | 120.2° |
C09 | C08 | C10 | 121.6° | 120.4° |
C09 | C08 | H12 | 119.2° | 119.9° |
C08 | C09 | H13 | 119.0° | 119.9° |
C17 | S18 | C14 | 90.4° | 94.6° |
S18 | C17 | N16 | 113.3° | 106.9° |
S18 | C14 | C13 | 131.8° | 128.0° |
S18 | C14 | C15 | 107.9° | 104.0° |
C17 | N16 | C15 | 108.6° | 119.5° |
C17 | N16 | H10 | 125.7° | 120.2° |
C13 | C12 | C10 | 117.7° | 120.1° |
C12 | C13 | C14 | 123.6° | 120.0° |
C12 | C13 | H2 | 118.2° | 120.0° |
C12 | C10 | C08 | 116.9° | 120.0° |
C12 | C10 | H1 | 121.6° | 119.9° |
C08 | C10 | H1 | 121.5° | 120.0° |
C10 | C08 | H12 | 119.2° | 119.8° |
C13 | C14 | C15 | 120.0° | 128.0° |
C14 | C13 | H2 | 118.2° | 120.0° |
C14 | C15 | N16 | 119.6° | 114.9° |
C14 | C15 | O19 | 122.7° | 122.5° |
N16 | C15 | O19 | 117.7° | 122.5° |
C15 | N16 | H10 | 125.7° | 120.3° |
H5 | C22 | H6 | 109.5° | 109.5° |
H8 | C26 | H9 | 109.5° | 109.5° |
H17 | C23 | H18 | 109.5° | 109.5° |
H19 | N27 | H20 | 109.4° | 111.0° |
H22 | C25 | H23 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N05 | C06 | C04 | H15 | 180.0° | 179.7° |
N05 | C06 | C04 | N28 | 179.4° | 180.0° |
N05 | C06 | C04 | N02 | 0.2° | 0.2° |
C06 | N05 | C01 | C03 | 2.3° | 0.0° |
C06 | N05 | C01 | H14 | 177.7° | 180.0° |
C06 | C04 | N28 | N02 | 179.3° | 179.8° |
C06 | C04 | N28 | C21 | 179.9° | 0.0° |
C04 | C06 | N05 | C01 | 1.3° | 0.3° |
C06 | C04 | N02 | C03 | 0.6° | 0.1° |
C06 | C04 | N28 | H16 | 58.4° | 180.0° |
C04 | N28 | C21 | H16 | 121.7° | 180.0° |
C04 | N28 | C21 | C22 | 140.9° | 155.0° |
C04 | N28 | C21 | C26 | 102.0° | 85.0° |
N28 | C04 | N02 | C03 | 179.8° | 179.7° |
C04 | N28 | C21 | H4 | 17.8° | 35.0° |
N28 | C04 | C06 | H15 | 0.6° | 0.3° |
N28 | C21 | C22 | C26 | 114.6° | 120.1° |
N28 | C21 | C22 | H4 | 123.8° | 120.0° |
N28 | C21 | C22 | C23 | 172.6° | 180.0° |
C21 | N28 | C04 | N02 | 0.7° | 179.8° |
N28 | C21 | C26 | H4 | 120.6° | 120.0° |
N28 | C21 | C26 | C25 | 173.3° | 180.0° |
N28 | C21 | C22 | H5 | 68.1° | 60.0° |
N28 | C21 | C22 | H6 | 53.2° | 60.0° |
N28 | C21 | C26 | H8 | 67.7° | 60.0° |
N28 | C21 | C26 | H9 | 54.2° | 59.9° |
C21 | C22 | C23 | H5 | 119.4° | 120.0° |
C21 | C22 | C23 | H6 | 119.3° | 120.0° |
C22 | C21 | C26 | H4 | 121.5° | 120.0° |
C22 | C21 | C26 | C25 | 68.9° | 60.0° |
C21 | C22 | C23 | C24 | 54.6° | 60.0° |
C21 | C22 | H5 | H6 | 121.9° | 120.0° |
C22 | C21 | C26 | H8 | 50.2° | 60.0° |
C22 | C21 | C26 | H9 | 172.0° | 179.9° |
C22 | C21 | N28 | H16 | 19.2° | 25.1° |
C21 | C22 | C23 | H17 | 65.9° | 60.0° |
C21 | C22 | C23 | H18 | 175.2° | 180.0° |
C23 | C22 | C21 | C26 | 58.0° | 60.0° |
C22 | C23 | C24 | H17 | 120.6° | 120.0° |
C22 | C23 | C24 | H18 | 120.6° | 120.0° |
C22 | C23 | C24 | C25 | 62.1° | 60.0° |
C22 | C23 | C24 | N27 | 178.5° | 180.0° |
C23 | C22 | C21 | H4 | 63.6° | 60.0° |
C23 | C22 | H5 | H6 | 121.9° | 120.0° |
C22 | C23 | C24 | H7 | 56.9° | 60.0° |
C22 | C23 | H17 | H18 | 118.3° | 120.0° |
N05 | C01 | C03 | H14 | 180.0° | 180.0° |
N05 | C01 | C03 | N02 | 1.7° | 0.3° |
N05 | C01 | C03 | C07 | 179.7° | 180.0° |
C01 | N05 | C06 | H15 | 178.7° | 180.0° |
C04 | N02 | C03 | C01 | 0.3° | 0.3° |
C04 | N02 | C03 | C07 | 178.9° | 180.0° |
N02 | C04 | C06 | H15 | 179.9° | 179.9° |
N02 | C04 | N28 | H16 | 122.4° | 0.2° |
C21 | C26 | C25 | H8 | 119.1° | 120.0° |
C21 | C26 | C25 | H9 | 119.1° | 120.0° |
C21 | C26 | C25 | C24 | 76.4° | 60.0° |
C26 | C21 | C22 | H5 | 177.3° | 179.9° |
C26 | C21 | C22 | H6 | 61.4° | 60.0° |
C21 | C26 | H8 | H9 | 122.7° | 119.9° |
C26 | C21 | N28 | H16 | 136.3° | 95.0° |
C21 | C26 | C25 | H22 | 164.2° | 60.0° |
C21 | C26 | C25 | H23 | 43.1° | 180.0° |
C26 | C25 | C24 | C23 | 70.4° | 60.1° |
C26 | C25 | C24 | H22 | 119.5° | 120.0° |
C26 | C25 | C24 | H23 | 119.5° | 119.9° |
C26 | C25 | C24 | N27 | 168.6° | 180.0° |
C25 | C26 | C21 | H4 | 52.6° | 60.0° |
C26 | C25 | C24 | H7 | 47.4° | 60.0° |
C25 | C26 | H8 | H9 | 122.7° | 120.0° |
C26 | C25 | H22 | H23 | 121.6° | 120.0° |
C23 | C24 | C25 | N27 | 120.9° | 119.9° |
C23 | C24 | C25 | H7 | 117.9° | 120.0° |
C23 | C24 | N27 | H7 | 123.8° | 120.0° |
C24 | C23 | C22 | H5 | 174.0° | 180.0° |
C24 | C23 | C22 | H6 | 64.7° | 60.0° |
C24 | C23 | H17 | H18 | 118.3° | 120.0° |
C23 | C24 | N27 | H19 | 180.0° | 60.0° |
C23 | C24 | N27 | H20 | 60.0° | 176.1° |
C23 | C24 | C25 | H22 | 170.1° | 60.0° |
C23 | C24 | C25 | H23 | 49.0° | 180.0° |
C25 | C24 | N27 | H7 | 121.5° | 120.1° |
C24 | C25 | C26 | H8 | 42.7° | 59.9° |
C24 | C25 | C26 | H9 | 164.5° | 180.0° |
C25 | C24 | C23 | H17 | 58.4° | 60.0° |
C25 | C24 | C23 | H18 | 177.3° | 180.0° |
C25 | C24 | N27 | H19 | 65.3° | 180.0° |
C25 | C24 | N27 | H20 | 54.7° | 56.1° |
C24 | C25 | H22 | H23 | 121.6° | 120.0° |
N27 | C24 | C23 | H17 | 58.0° | 60.0° |
N27 | C24 | C23 | H18 | 60.9° | 60.0° |
C24 | N27 | H19 | H20 | 120.0° | 123.9° |
N27 | C24 | C25 | H22 | 49.1° | 60.0° |
N27 | C24 | C25 | H23 | 71.9° | 60.1° |
C01 | C03 | N02 | C07 | 178.6° | 179.7° |
C01 | C03 | C07 | C11 | 171.2° | 4.8° |
C01 | C03 | C07 | C09 | 3.2° | 175.0° |
N02 | C03 | C07 | C11 | 10.3° | 174.9° |
N02 | C03 | C07 | C09 | 175.3° | 5.3° |
N02 | C03 | C01 | H14 | 178.2° | 179.7° |
C03 | C07 | C11 | C09 | 174.7° | 179.8° |
C03 | C07 | C11 | C12 | 175.9° | 180.0° |
C03 | C07 | C09 | C08 | 176.0° | 180.0° |
C03 | C07 | C11 | H11 | 4.1° | 0.0° |
C03 | C07 | C09 | H13 | 4.0° | 0.1° |
C07 | C03 | C01 | H14 | 0.3° | 0.0° |
C07 | C11 | C12 | H11 | 180.0° | 180.0° |
C11 | C07 | C09 | C08 | 1.4° | 0.3° |
C07 | C11 | C12 | C13 | 178.7° | 180.0° |
C07 | C11 | C12 | C10 | 0.3° | 0.0° |
C11 | C07 | C09 | H13 | 178.6° | 179.7° |
C09 | C07 | C11 | C12 | 1.2° | 0.2° |
C07 | C09 | C08 | H13 | 180.0° | 180.0° |
C07 | C09 | C08 | C10 | 0.1° | 0.0° |
C09 | C07 | C11 | H11 | 178.8° | 179.8° |
C07 | C09 | C08 | H12 | 179.9° | 180.0° |
O20 | C17 | S18 | N16 | 176.0° | 179.9° |
O20 | C17 | S18 | C14 | 179.6° | 179.9° |
O20 | C17 | N16 | C15 | 178.7° | 180.0° |
O20 | C17 | N16 | H10 | 1.3° | 0.0° |
C11 | C12 | C13 | C10 | 179.0° | 180.0° |
C11 | C12 | C10 | C08 | 1.6° | 0.2° |
C11 | C12 | C13 | C14 | 25.9° | 158.4° |
C11 | C12 | C10 | H1 | 178.4° | 180.0° |
C11 | C12 | C13 | H2 | 154.1° | 21.5° |
C09 | C08 | C10 | C12 | 1.4° | 0.2° |
C09 | C08 | C10 | H12 | 180.0° | 179.9° |
C09 | C08 | C10 | H1 | 178.6° | 179.9° |
C17 | S18 | C14 | C13 | 176.9° | 179.9° |
C17 | S18 | C14 | C15 | 3.1° | 0.2° |
S18 | C17 | N16 | C15 | 2.8° | 0.1° |
S18 | C17 | N16 | H10 | 177.2° | 179.9° |
C14 | S18 | C17 | N16 | 3.6° | 0.1° |
S18 | C14 | C13 | C12 | 2.8° | 7.4° |
S18 | C14 | C13 | C15 | 173.2° | 179.9° |
S18 | C14 | C15 | N16 | 2.3° | 0.2° |
S18 | C14 | C15 | O19 | 177.2° | 180.0° |
S18 | C14 | C13 | H2 | 177.2° | 172.5° |
C17 | N16 | C15 | C14 | 0.4° | 0.2° |
C17 | N16 | C15 | H10 | 180.0° | 180.0° |
C17 | N16 | C15 | O19 | 179.9° | 179.9° |
C13 | C12 | C10 | C08 | 177.4° | 179.8° |
C12 | C13 | C14 | H2 | 180.0° | 179.9° |
C12 | C13 | C14 | C15 | 176.0° | 172.8° |
C13 | C12 | C10 | H1 | 2.6° | 0.0° |
C13 | C12 | C11 | H11 | 1.3° | 0.0° |
C12 | C10 | C08 | H1 | 180.0° | 179.7° |
C10 | C12 | C13 | C14 | 155.1° | 21.6° |
C10 | C12 | C13 | H2 | 24.9° | 158.5° |
C10 | C12 | C11 | H11 | 179.7° | 180.0° |
C12 | C10 | C08 | H12 | 178.5° | 179.7° |
C10 | C08 | C09 | H13 | 179.9° | 179.9° |
C13 | C14 | C15 | N16 | 177.0° | 179.9° |
C13 | C14 | C15 | O19 | 2.5° | 0.1° |
C14 | C15 | N16 | O19 | 179.5° | 179.7° |
C15 | C14 | C13 | H2 | 4.0° | 7.3° |
C14 | C15 | N16 | H10 | 179.6° | 179.8° |
O19 | C15 | N16 | H10 | 0.1° | 0.1° |
H1 | C10 | C08 | H12 | 1.4° | 0.0° |
H4 | C21 | C22 | H5 | 55.7° | 60.0° |
H4 | C21 | C22 | H6 | 177.0° | 180.0° |
H4 | C21 | C26 | H8 | 171.7° | 180.0° |
H4 | C21 | C26 | H9 | 66.5° | 60.1° |
H4 | C21 | N28 | H16 | 103.9° | 145.0° |
H5 | C22 | C23 | H17 | 53.4° | 60.0° |
H5 | C22 | C23 | H18 | 65.4° | 60.0° |
H6 | C22 | C23 | H17 | 174.8° | 180.0° |
H6 | C22 | C23 | H18 | 55.9° | 60.0° |
H7 | C24 | C23 | H17 | 177.5° | 180.0° |
H7 | C24 | C23 | H18 | 63.6° | 60.0° |
H7 | C24 | N27 | H19 | 56.2° | 59.9° |
H7 | C24 | N27 | H20 | 176.2° | 64.0° |
H7 | C24 | C25 | H22 | 72.0° | 180.0° |
H7 | C24 | C25 | H23 | 166.9° | 60.0° |
H8 | C26 | C25 | H22 | 76.8° | 180.0° |
H8 | C26 | C25 | H23 | 162.2° | 60.0° |
H9 | C26 | C25 | H22 | 45.1° | 60.0° |
H9 | C26 | C25 | H23 | 76.0° | 60.0° |
H12 | C08 | C09 | H13 | 0.1° | 0.0° |