1IS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | O02 | sing | 1.43Å | 1.39Å | |
O02 | C03 | sing | 1.35Å | 1.41Å | |
C03 | N04 | doub | 1.31Å | 1.34Å | Aromatic |
C03 | N11 | sing | 1.36Å | 1.36Å | Aromatic |
N04 | C05 | sing | 1.36Å | 1.39Å | Aromatic |
C05 | C06 | doub | 1.40Å | 1.41Å | Aromatic |
C05 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
C07 | C08 | doub | 1.39Å | 1.42Å | Aromatic |
C08 | N09 | sing | 1.32Å | 1.33Å | Aromatic |
N09 | C10 | doub | 1.32Å | 1.37Å | Aromatic |
C10 | N11 | sing | 1.38Å | 1.37Å | Aromatic |
N11 | C12 | sing | 1.46Å | 1.37Å | |
C12 | C13 | sing | 1.54Å | 1.51Å | |
C12 | C15 | sing | 1.54Å | 1.49Å | |
C13 | C14 | sing | 1.54Å | 1.51Å | |
C14 | C15 | sing | 1.54Å | 1.52Å | |
C14 | N16 | sing | 1.46Å | 1.36Å | |
N16 | C17 | sing | 1.38Å | 1.42Å | |
C17 | N18 | doub | 1.29Å | 1.34Å | Aromatic |
C17 | S25 | sing | 1.76Å | 1.74Å | Aromatic |
N18 | C19 | sing | 1.35Å | 1.40Å | Aromatic |
C19 | C20 | doub | 1.41Å | 1.44Å | Aromatic |
C19 | C24 | sing | 1.40Å | 1.35Å | Aromatic |
C20 | C21 | sing | 1.37Å | 1.36Å | Aromatic |
C21 | C22 | doub | 1.39Å | 1.43Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
C23 | C24 | doub | 1.39Å | 1.42Å | Aromatic |
C24 | S25 | sing | 1.76Å | 1.75Å | Aromatic |
C01 | H01 | sing | 1.09Å | 1.10Å | |
C01 | H01A | sing | 1.09Å | 1.10Å | |
C01 | H01B | sing | 1.09Å | 1.10Å | |
C06 | H06 | sing | 1.08Å | 1.08Å | |
C07 | H07 | sing | 1.08Å | 1.08Å | |
C08 | H08 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H13A | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C15 | H15A | sing | 1.09Å | 1.10Å | |
N16 | HN16 | sing | 0.97Å | 1.00Å | |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | O02 | C03 | 114.5° | 117.0° |
O02 | C01 | H01 | 109.5° | 109.5° |
O02 | C01 | H01A | 109.5° | 109.5° |
O02 | C01 | H01B | 109.5° | 109.5° |
O02 | C03 | N04 | 128.0° | 125.0° |
O02 | C03 | N11 | 122.0° | 125.0° |
N04 | C03 | N11 | 109.9° | 109.9° |
C03 | N04 | C05 | 107.6° | 109.5° |
C03 | N11 | C10 | 108.5° | 107.4° |
C03 | N11 | C12 | 115.8° | 126.3° |
N04 | C05 | C06 | 131.8° | 133.7° |
N04 | C05 | C10 | 107.6° | 107.3° |
C06 | C05 | C10 | 120.6° | 119.0° |
C05 | C06 | C07 | 118.2° | 118.2° |
C05 | C06 | H06 | 120.9° | 121.0° |
C05 | C10 | N09 | 119.5° | 120.4° |
C05 | C10 | N11 | 106.5° | 105.9° |
C06 | C07 | C08 | 118.8° | 119.5° |
C07 | C06 | H06 | 120.9° | 120.9° |
C06 | C07 | H07 | 120.6° | 120.2° |
C07 | C08 | N09 | 121.7° | 121.4° |
C08 | C07 | H07 | 120.6° | 120.3° |
C07 | C08 | H08 | 119.1° | 119.3° |
C08 | N09 | C10 | 121.2° | 121.6° |
N09 | C08 | H08 | 119.2° | 119.3° |
N09 | C10 | N11 | 134.1° | 133.7° |
C10 | N11 | C12 | 135.7° | 126.3° |
N11 | C12 | C13 | 125.3° | 113.7° |
N11 | C12 | C15 | 122.8° | 113.6° |
N11 | C12 | H12 | 107.5° | 112.8° |
C13 | C12 | C15 | 86.5° | 87.1° |
C12 | C13 | C14 | 85.0° | 87.0° |
C13 | C12 | H12 | 106.0° | 113.6° |
C12 | C13 | H13 | 115.2° | 113.6° |
C12 | C13 | H13A | 115.2° | 113.6° |
C12 | C15 | C14 | 85.0° | 87.1° |
C15 | C12 | H12 | 106.1° | 113.7° |
C12 | C15 | H15 | 115.2° | 113.6° |
C12 | C15 | H15A | 115.2° | 113.6° |
C13 | C14 | C15 | 85.5° | 87.1° |
C13 | C14 | N16 | 118.1° | 113.6° |
C14 | C13 | H13 | 115.2° | 113.6° |
C14 | C13 | H13A | 115.2° | 113.6° |
C13 | C14 | H14 | 111.3° | 113.6° |
C15 | C14 | N16 | 114.0° | 113.6° |
C15 | C14 | H14 | 111.1° | 113.6° |
C14 | C15 | H15 | 115.2° | 113.6° |
C14 | C15 | H15A | 115.2° | 113.6° |
C14 | N16 | C17 | 125.2° | 120.0° |
N16 | C14 | H14 | 113.7° | 112.9° |
C14 | N16 | HN16 | 105.4° | 120.0° |
N16 | C17 | N18 | 126.7° | 124.8° |
N16 | C17 | S25 | 127.0° | 124.8° |
C17 | N16 | HN16 | 105.4° | 120.0° |
N18 | C17 | S25 | 106.2° | 110.4° |
C17 | N18 | C19 | 116.4° | 117.9° |
C17 | S25 | C24 | 95.7° | 90.4° |
N18 | C19 | C20 | 123.0° | 128.7° |
N18 | C19 | C24 | 116.5° | 112.9° |
C20 | C19 | C24 | 120.5° | 118.4° |
C19 | C20 | C21 | 119.2° | 120.4° |
C19 | C20 | H20 | 120.4° | 119.8° |
C19 | C24 | C23 | 120.8° | 120.4° |
C19 | C24 | S25 | 105.2° | 108.4° |
C20 | C21 | C22 | 120.2° | 120.6° |
C21 | C20 | H20 | 120.4° | 119.8° |
C20 | C21 | H21 | 119.9° | 119.7° |
C21 | C22 | C23 | 120.4° | 119.9° |
C22 | C21 | H21 | 119.9° | 119.7° |
C21 | C22 | H22 | 119.8° | 120.0° |
C22 | C23 | C24 | 118.9° | 120.2° |
C23 | C22 | H22 | 119.8° | 120.1° |
C22 | C23 | H23 | 120.5° | 119.9° |
C23 | C24 | S25 | 134.0° | 131.2° |
C24 | C23 | H23 | 120.6° | 119.9° |
H01 | C01 | H01A | 109.4° | 109.4° |
H01 | C01 | H01B | 109.5° | 109.5° |
H01A | C01 | H01B | 109.5° | 109.5° |
H13 | C13 | H13A | 109.5° | 112.9° |
H15 | C15 | H15A | 109.5° | 112.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | O02 | C03 | N04 | 18.1° | 0.0° |
C01 | O02 | C03 | N11 | 162.7° | 179.7° |
O02 | C01 | H01 | H01A | 120.0° | 120.0° |
O02 | C01 | H01 | H01B | 120.0° | 120.0° |
O02 | C01 | H01A | H01B | 120.0° | 120.0° |
O02 | C03 | N04 | N11 | 179.3° | 179.7° |
O02 | C03 | N04 | C05 | 180.0° | 180.0° |
O02 | C03 | N11 | C10 | 179.6° | 179.9° |
O02 | C03 | N11 | C12 | 2.0° | 0.0° |
C03 | O02 | C01 | H01 | 180.0° | 60.0° |
C03 | O02 | C01 | H01A | 60.0° | 179.9° |
C03 | O02 | C01 | H01B | 60.0° | 60.0° |
C03 | N04 | C05 | C06 | 180.0° | 179.9° |
C03 | N04 | C05 | C10 | 0.1° | 0.0° |
N04 | C03 | N11 | C10 | 1.1° | 0.4° |
N04 | C03 | N11 | C12 | 178.6° | 179.7° |
N11 | C03 | N04 | C05 | 0.7° | 0.3° |
C03 | N11 | C10 | C05 | 1.0° | 0.4° |
C03 | N11 | C10 | N09 | 179.6° | 179.9° |
C03 | N11 | C10 | C12 | 176.8° | 179.9° |
C03 | N11 | C12 | C13 | 114.9° | 111.6° |
C03 | N11 | C12 | C15 | 133.7° | 150.9° |
C03 | N11 | C12 | H12 | 10.4° | 19.6° |
N04 | C05 | C06 | C10 | 180.0° | 179.9° |
N04 | C05 | C06 | C07 | 179.9° | 180.0° |
N04 | C05 | C10 | N09 | 179.9° | 180.0° |
N04 | C05 | C10 | N11 | 0.6° | 0.2° |
N04 | C05 | C06 | H06 | 0.1° | 0.1° |
C05 | C06 | C07 | H06 | 180.0° | 179.9° |
C05 | C06 | C07 | C08 | 0.0° | 0.1° |
C06 | C05 | C10 | N09 | 0.1° | 0.0° |
C06 | C05 | C10 | N11 | 179.4° | 179.7° |
C05 | C06 | C07 | H07 | 180.0° | 180.0° |
C10 | C05 | C06 | C07 | 0.1° | 0.0° |
C05 | C10 | N09 | C08 | 0.0° | 0.0° |
C05 | C10 | N09 | N11 | 179.3° | 179.7° |
C05 | C10 | N11 | C12 | 177.9° | 179.8° |
C10 | C05 | C06 | H06 | 179.9° | 179.9° |
C06 | C07 | C08 | H07 | 180.0° | 180.0° |
C06 | C07 | C08 | N09 | 0.1° | 0.0° |
C06 | C07 | C08 | H08 | 179.9° | 180.0° |
C07 | C08 | N09 | H08 | 180.0° | 180.0° |
C07 | C08 | N09 | C10 | 0.1° | 0.0° |
C08 | C07 | C06 | H06 | 180.0° | 180.0° |
C08 | N09 | C10 | N11 | 179.3° | 179.6° |
N09 | C08 | C07 | H07 | 179.9° | 180.0° |
N09 | C10 | N11 | C12 | 2.8° | 0.1° |
C10 | N09 | C08 | H08 | 179.9° | 180.0° |
C10 | N11 | C12 | C13 | 68.4° | 68.5° |
C10 | N11 | C12 | C15 | 43.0° | 29.0° |
C10 | N11 | C12 | H12 | 166.3° | 160.3° |
N11 | C12 | C13 | C15 | 128.3° | 114.6° |
N11 | C12 | C13 | H12 | 125.9° | 130.8° |
N11 | C12 | C15 | H12 | 124.0° | 130.9° |
N11 | C12 | C13 | C14 | 159.9° | 89.1° |
N11 | C12 | C15 | C14 | 161.7° | 89.2° |
N11 | C12 | C13 | H13 | 44.4° | 25.4° |
N11 | C12 | C13 | H13A | 84.5° | 156.3° |
N11 | C12 | C15 | H15 | 82.7° | 156.3° |
N11 | C12 | C15 | H15A | 46.2° | 25.4° |
C13 | C12 | C15 | H12 | 105.6° | 114.5° |
C12 | C13 | C14 | H13 | 115.5° | 114.5° |
C12 | C13 | C14 | H13A | 115.5° | 114.5° |
C13 | C12 | C15 | C14 | 31.3° | 25.4° |
C12 | C13 | C14 | N16 | 83.8° | 140.0° |
C12 | C13 | H13 | H13A | 131.7° | 131.3° |
C12 | C13 | C14 | H14 | 142.0° | 89.1° |
C13 | C12 | C15 | H15 | 146.9° | 89.1° |
C13 | C12 | C15 | H15A | 84.2° | 140.0° |
C12 | C15 | C14 | H15 | 115.5° | 114.5° |
C12 | C15 | C14 | H15A | 115.5° | 114.5° |
C12 | C15 | C14 | N16 | 87.4° | 140.0° |
C15 | C12 | C13 | H13 | 83.9° | 140.0° |
C15 | C12 | C13 | H13A | 147.1° | 89.1° |
C12 | C15 | C14 | H14 | 142.4° | 89.1° |
C12 | C15 | H15 | H15A | 131.7° | 131.2° |
C13 | C14 | C15 | N16 | 118.8° | 114.6° |
C13 | C14 | C15 | H14 | 111.1° | 114.5° |
C13 | C14 | N16 | H14 | 133.1° | 131.2° |
C13 | C14 | N16 | C17 | 87.5° | 154.9° |
C14 | C13 | C12 | H12 | 74.2° | 140.0° |
C14 | C13 | H13 | H13A | 131.7° | 131.3° |
C13 | C14 | C15 | H15 | 146.9° | 89.1° |
C13 | C14 | C15 | H15A | 84.2° | 140.0° |
C13 | C14 | N16 | HN16 | 34.6° | 25.0° |
C15 | C14 | N16 | H14 | 128.8° | 131.3° |
C15 | C14 | N16 | C17 | 174.4° | 107.5° |
C14 | C15 | C12 | H12 | 74.3° | 140.0° |
C15 | C14 | C13 | H13 | 84.5° | 139.9° |
C15 | C14 | C13 | H13A | 146.6° | 89.1° |
C14 | C15 | H15 | H15A | 131.7° | 131.3° |
C15 | C14 | N16 | HN16 | 63.5° | 72.6° |
C14 | N16 | C17 | HN16 | 122.1° | 179.9° |
C14 | N16 | C17 | N18 | 1.7° | 180.0° |
C14 | N16 | C17 | S25 | 178.5° | 0.4° |
N16 | C14 | C13 | H13 | 160.6° | 105.5° |
N16 | C14 | C13 | H13A | 31.7° | 25.5° |
N16 | C14 | C15 | H15 | 28.1° | 25.5° |
N16 | C14 | C15 | H15A | 157.0° | 105.5° |
N16 | C17 | N18 | S25 | 179.8° | 179.7° |
N16 | C17 | N18 | C19 | 179.9° | 179.9° |
N16 | C17 | S25 | C24 | 179.9° | 180.0° |
C17 | N16 | C14 | H14 | 45.6° | 23.7° |
C17 | N18 | C19 | C20 | 179.9° | 180.0° |
C17 | N18 | C19 | C24 | 0.0° | 0.1° |
N18 | C17 | S25 | C24 | 0.3° | 0.3° |
N18 | C17 | N16 | HN16 | 120.4° | 0.1° |
S25 | C17 | N18 | C19 | 0.2° | 0.2° |
C17 | S25 | C24 | C19 | 0.2° | 0.3° |
C17 | S25 | C24 | C23 | 179.8° | 180.0° |
S25 | C17 | N16 | HN16 | 59.4° | 179.7° |
N18 | C19 | C20 | C24 | 179.9° | 179.9° |
N18 | C19 | C20 | C21 | 180.0° | 179.9° |
N18 | C19 | C24 | C23 | 179.8° | 180.0° |
N18 | C19 | C24 | S25 | 0.2° | 0.3° |
N18 | C19 | C20 | H20 | 0.0° | 0.0° |
C19 | C20 | C21 | H20 | 180.0° | 179.9° |
C19 | C20 | C21 | C22 | 0.0° | 0.0° |
C20 | C19 | C24 | C23 | 0.3° | 0.0° |
C20 | C19 | C24 | S25 | 179.9° | 179.8° |
C19 | C20 | C21 | H21 | 180.0° | 179.9° |
C24 | C19 | C20 | C21 | 0.1° | 0.0° |
C19 | C24 | C23 | C22 | 0.4° | 0.1° |
C19 | C24 | C23 | S25 | 179.5° | 179.6° |
C24 | C19 | C20 | H20 | 179.9° | 179.9° |
C19 | C24 | C23 | H23 | 179.6° | 180.0° |
C20 | C21 | C22 | H21 | 180.0° | 179.9° |
C20 | C21 | C22 | C23 | 0.2° | 0.0° |
C20 | C21 | C22 | H22 | 179.8° | 180.0° |
C21 | C22 | C23 | H22 | 180.0° | 180.0° |
C21 | C22 | C23 | C24 | 0.4° | 0.1° |
C22 | C21 | C20 | H20 | 180.0° | 179.9° |
C21 | C22 | C23 | H23 | 179.6° | 180.0° |
C22 | C23 | C24 | H23 | 180.0° | 179.9° |
C22 | C23 | C24 | S25 | 179.9° | 179.7° |
C23 | C22 | C21 | H21 | 179.8° | 180.0° |
C24 | C23 | C22 | H22 | 179.6° | 179.9° |
S25 | C24 | C23 | H23 | 0.1° | 0.4° |
H01 | C01 | H01A | H01B | 120.0° | 120.0° |
H06 | C06 | C07 | H07 | 0.1° | 0.1° |
H07 | C07 | C08 | H08 | 0.1° | 0.0° |
H12 | C12 | C13 | H13 | 170.3° | 105.4° |
H12 | C12 | C13 | H13A | 41.4° | 25.5° |
H12 | C12 | C15 | H15 | 41.2° | 25.4° |
H12 | C12 | C15 | H15A | 170.2° | 105.5° |
H13 | C13 | C14 | H14 | 26.5° | 25.4° |
H13A | C13 | C14 | H14 | 102.5° | 156.3° |
H14 | C14 | C15 | H15 | 102.0° | 156.4° |
H14 | C14 | C15 | H15A | 26.9° | 25.4° |
H14 | C14 | N16 | HN16 | 167.7° | 156.2° |
H20 | C20 | C21 | H21 | 0.0° | 0.0° |
H21 | C21 | C22 | H22 | 0.2° | 0.0° |
H22 | C22 | C23 | H23 | 0.4° | 0.0° |