I5T
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
C1 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C2 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
C2 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
C4 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
C7 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
C8 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C9 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
C10 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
C10 | C13 | sing | 1.47Å | 1.48Å | |
C11 | C21 | sing | 1.51Å | 1.47Å | |
C12 | O28 | sing | 1.35Å | 1.40Å | |
C13 | C15 | sing | 1.52Å | 1.52Å | |
C13 | O26 | doub | 1.21Å | 1.23Å | |
C14 | N24 | sing | 1.35Å | 1.38Å | |
C14 | N25 | sing | 1.35Å | 1.38Å | |
C14 | O27 | doub | 1.22Å | 1.22Å | |
C15 | C23 | sing | 1.54Å | 1.53Å | |
C16 | C19 | sing | 1.53Å | 1.52Å | |
C16 | C23 | sing | 1.53Å | 1.52Å | |
C17 | C20 | sing | 1.53Å | 1.52Å | |
C17 | C23 | sing | 1.53Å | 1.54Å | |
C18 | C21 | sing | 1.53Å | 1.50Å | |
C18 | C22 | sing | 1.53Å | 1.48Å | |
C19 | N24 | sing | 1.47Å | 1.45Å | |
C20 | N24 | sing | 1.47Å | 1.45Å | |
C21 | C22 | sing | 1.53Å | 1.49Å | |
C22 | N25 | sing | 1.46Å | 1.41Å | |
C23 | O28 | sing | 1.43Å | 1.46Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
N25 | H25 | sing | 0.97Å | 1.00Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | C1 | C4 | 119.7° | 120.0° |
C1 | C3 | C7 | 118.2° | 120.0° |
C3 | C1 | H1 | 120.1° | 120.0° |
C1 | C3 | H3 | 120.9° | 120.0° |
C1 | C4 | C8 | 120.8° | 120.0° |
C4 | C1 | H1 | 120.1° | 120.0° |
C1 | C4 | H4 | 119.6° | 120.0° |
C5 | C2 | C6 | 119.9° | 120.3° |
C2 | C5 | C9 | 121.1° | 120.7° |
C5 | C2 | H2 | 120.1° | 119.9° |
C2 | C5 | H5 | 119.5° | 119.6° |
C2 | C6 | C10 | 118.6° | 119.5° |
C6 | C2 | H2 | 120.1° | 119.9° |
C2 | C6 | H6 | 120.7° | 120.3° |
C3 | C7 | C11 | 123.5° | 120.0° |
C7 | C3 | H3 | 120.9° | 120.0° |
C3 | C7 | H7 | 118.2° | 120.0° |
C4 | C8 | C11 | 120.8° | 120.0° |
C8 | C4 | H4 | 119.6° | 120.0° |
C4 | C8 | H8 | 119.6° | 119.9° |
C5 | C9 | C12 | 119.5° | 120.1° |
C9 | C5 | H5 | 119.4° | 119.6° |
C5 | C9 | H9 | 120.2° | 120.0° |
C6 | C10 | C12 | 121.8° | 120.3° |
C6 | C10 | C13 | 118.3° | 120.7° |
C10 | C6 | H6 | 120.7° | 120.2° |
C7 | C11 | C8 | 117.0° | 120.0° |
C7 | C11 | C21 | 122.5° | 120.0° |
C11 | C7 | H7 | 118.2° | 120.0° |
C8 | C11 | C21 | 120.6° | 120.0° |
C11 | C8 | H8 | 119.6° | 120.0° |
C9 | C12 | C10 | 119.1° | 119.1° |
C9 | C12 | O28 | 116.5° | 120.1° |
C12 | C9 | H9 | 120.3° | 119.9° |
C12 | C10 | C13 | 119.9° | 119.0° |
C10 | C12 | O28 | 124.4° | 120.8° |
C10 | C13 | C15 | 115.9° | 116.5° |
C10 | C13 | O26 | 119.9° | 121.8° |
C11 | C21 | C18 | 122.9° | 117.5° |
C11 | C21 | C22 | 118.3° | 117.5° |
C11 | C21 | H21 | 115.2° | 115.5° |
C12 | O28 | C23 | 116.3° | 118.7° |
C15 | C13 | O26 | 124.2° | 121.7° |
C13 | C15 | C23 | 113.2° | 107.1° |
C13 | C15 | H151 | 108.5° | 109.9° |
C13 | C15 | H152 | 108.5° | 110.0° |
N24 | C14 | N25 | 118.3° | 120.0° |
N24 | C14 | O27 | 122.1° | 120.0° |
C14 | N24 | C19 | 123.7° | 120.6° |
C14 | N24 | C20 | 118.5° | 120.7° |
N25 | C14 | O27 | 119.6° | 120.0° |
C14 | N25 | C22 | 114.7° | 120.0° |
C14 | N25 | H25 | 122.6° | 120.0° |
C15 | C23 | C16 | 105.0° | 109.2° |
C15 | C23 | C17 | 111.7° | 109.2° |
C15 | C23 | O28 | 113.4° | 109.4° |
C23 | C15 | H151 | 108.5° | 109.9° |
C23 | C15 | H152 | 108.5° | 109.9° |
C19 | C16 | C23 | 111.9° | 109.4° |
C16 | C19 | N24 | 113.2° | 108.7° |
C19 | C16 | H161 | 108.9° | 109.5° |
C19 | C16 | H162 | 108.9° | 109.5° |
C16 | C19 | H191 | 108.5° | 109.5° |
C16 | C19 | H192 | 108.5° | 109.6° |
C16 | C23 | C17 | 110.5° | 109.7° |
C16 | C23 | O28 | 105.3° | 109.6° |
C23 | C16 | H161 | 108.8° | 109.5° |
C23 | C16 | H162 | 108.9° | 109.6° |
C20 | C17 | C23 | 110.7° | 109.3° |
C17 | C20 | N24 | 112.9° | 108.8° |
C20 | C17 | H171 | 109.2° | 109.5° |
C20 | C17 | H172 | 109.2° | 109.5° |
C17 | C20 | H201 | 108.6° | 109.5° |
C17 | C20 | H202 | 108.6° | 109.6° |
C17 | C23 | O28 | 110.5° | 109.7° |
C23 | C17 | H171 | 109.2° | 109.5° |
C23 | C17 | H172 | 109.2° | 109.5° |
C21 | C18 | C22 | 60.1° | 60.0° |
C18 | C21 | C22 | 59.5° | 60.0° |
C18 | C21 | H21 | 114.6° | 117.5° |
C21 | C18 | H181 | 120.0° | 117.5° |
C21 | C18 | H182 | 120.0° | 117.5° |
C18 | C22 | C21 | 60.4° | 60.0° |
C18 | C22 | N25 | 126.0° | 117.5° |
C22 | C18 | H181 | 120.0° | 117.5° |
C22 | C18 | H182 | 120.0° | 117.5° |
C18 | C22 | H22 | 111.8° | 117.5° |
C19 | N24 | C20 | 117.8° | 118.7° |
N24 | C19 | H191 | 108.5° | 109.6° |
N24 | C19 | H192 | 108.5° | 109.6° |
N24 | C20 | H201 | 108.6° | 109.6° |
N24 | C20 | H202 | 108.6° | 109.6° |
C21 | C22 | N25 | 123.9° | 117.5° |
C22 | C21 | H21 | 114.7° | 117.5° |
C21 | C22 | H22 | 111.7° | 117.5° |
C22 | N25 | H25 | 122.7° | 120.0° |
N25 | C22 | H22 | 113.0° | 115.6° |
H151 | C15 | H152 | 109.5° | 110.0° |
H161 | C16 | H162 | 109.5° | 109.5° |
H191 | C19 | H192 | 109.5° | 109.7° |
H171 | C17 | H172 | 109.5° | 109.6° |
H201 | C20 | H202 | 109.5° | 109.7° |
H181 | C18 | H182 | 109.5° | 115.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C3 | C1 | C4 | H1 | 180.0° | 179.8° |
C1 | C3 | C7 | H3 | 180.0° | 180.0° |
C3 | C1 | C4 | C8 | 0.4° | 0.1° |
C1 | C3 | C7 | C11 | 0.2° | 0.0° |
C3 | C1 | C4 | H4 | 179.6° | 180.0° |
C1 | C3 | C7 | H7 | 179.8° | 180.0° |
C4 | C1 | C3 | C7 | 0.1° | 0.1° |
C1 | C4 | C8 | H4 | 180.0° | 179.9° |
C1 | C4 | C8 | C11 | 0.5° | 0.0° |
C4 | C1 | C3 | H3 | 179.9° | 179.9° |
C1 | C4 | C8 | H8 | 179.5° | 179.9° |
C5 | C2 | C6 | H2 | 180.0° | 179.7° |
C2 | C5 | C9 | H5 | 180.0° | 179.9° |
C5 | C2 | C6 | C10 | 0.4° | 0.0° |
C2 | C5 | C9 | C12 | 1.2° | 0.0° |
C5 | C2 | C6 | H6 | 179.6° | 180.0° |
C2 | C5 | C9 | H9 | 178.8° | 179.9° |
C6 | C2 | C5 | C9 | 0.5° | 0.1° |
C2 | C6 | C10 | H6 | 180.0° | 180.0° |
C2 | C6 | C10 | C12 | 0.7° | 0.2° |
C2 | C6 | C10 | C13 | 178.5° | 179.5° |
C6 | C2 | C5 | H5 | 179.5° | 180.0° |
C3 | C7 | C11 | H7 | 180.0° | 180.0° |
C3 | C7 | C11 | C8 | 0.2° | 0.1° |
C3 | C7 | C11 | C21 | 179.4° | 179.9° |
C7 | C3 | C1 | H1 | 179.9° | 179.8° |
C4 | C8 | C11 | C7 | 0.2° | 0.1° |
C4 | C8 | C11 | H8 | 180.0° | 179.9° |
C4 | C8 | C11 | C21 | 179.8° | 179.9° |
C8 | C4 | C1 | H1 | 179.5° | 179.8° |
C5 | C9 | C12 | H9 | 180.0° | 179.9° |
C5 | C9 | C12 | C10 | 0.9° | 0.2° |
C5 | C9 | C12 | O28 | 179.0° | 179.6° |
C9 | C5 | C2 | H2 | 179.4° | 179.8° |
C6 | C10 | C12 | C9 | 0.1° | 0.3° |
C6 | C10 | C12 | C13 | 179.2° | 179.7° |
C6 | C10 | C12 | O28 | 179.9° | 179.5° |
C6 | C10 | C13 | C15 | 172.2° | 168.2° |
C6 | C10 | C13 | O26 | 6.8° | 11.7° |
C10 | C6 | C2 | H2 | 179.6° | 179.7° |
C7 | C11 | C8 | C21 | 179.6° | 179.8° |
C7 | C11 | C21 | C18 | 56.7° | 171.4° |
C7 | C11 | C21 | C22 | 13.6° | 119.9° |
C11 | C7 | C3 | H3 | 179.8° | 180.0° |
C7 | C11 | C8 | H8 | 179.8° | 180.0° |
C7 | C11 | C21 | H21 | 154.7° | 25.7° |
C8 | C11 | C21 | C18 | 123.7° | 8.8° |
C8 | C11 | C21 | C22 | 166.0° | 59.9° |
C11 | C8 | C4 | H4 | 179.5° | 179.9° |
C8 | C11 | C7 | H7 | 179.8° | 179.9° |
C8 | C11 | C21 | H21 | 24.8° | 154.4° |
C9 | C12 | C10 | O28 | 179.9° | 179.8° |
C9 | C12 | C10 | C13 | 179.2° | 179.4° |
C9 | C12 | O28 | C23 | 163.2° | 157.5° |
C12 | C9 | C5 | H5 | 178.8° | 179.9° |
C12 | C10 | C13 | C15 | 7.0° | 12.1° |
C12 | C10 | C13 | O26 | 174.0° | 168.0° |
C10 | C12 | O28 | C23 | 17.0° | 22.7° |
C12 | C10 | C6 | H6 | 179.3° | 179.8° |
C10 | C12 | C9 | H9 | 179.1° | 179.9° |
C13 | C10 | C12 | O28 | 0.7° | 0.8° |
C10 | C13 | C15 | O26 | 179.0° | 179.9° |
C10 | C13 | C15 | C23 | 30.6° | 40.1° |
C13 | C10 | C6 | H6 | 1.5° | 0.5° |
C10 | C13 | C15 | H151 | 90.0° | 159.4° |
C10 | C13 | C15 | H152 | 151.1° | 79.4° |
C11 | C21 | C18 | C22 | 106.0° | 107.5° |
C11 | C21 | C18 | H21 | 148.7° | 145.0° |
C11 | C21 | C22 | H21 | 141.3° | 145.0° |
C11 | C21 | C22 | N25 | 130.9° | 145.0° |
C21 | C11 | C7 | H7 | 0.6° | 0.0° |
C21 | C11 | C8 | H8 | 0.2° | 0.2° |
C11 | C21 | C18 | H181 | 144.6° | 145.0° |
C11 | C21 | C18 | H182 | 3.6° | 0.0° |
C11 | C21 | C22 | H22 | 10.0° | 0.0° |
C12 | O28 | C23 | C15 | 40.7° | 52.8° |
C12 | O28 | C23 | C16 | 155.0° | 66.9° |
C12 | O28 | C23 | C17 | 85.6° | 172.6° |
O28 | C12 | C9 | H9 | 1.0° | 0.3° |
C13 | C15 | C23 | H151 | 120.6° | 119.3° |
C13 | C15 | C23 | H152 | 120.5° | 119.4° |
C13 | C15 | C23 | C16 | 162.0° | 61.1° |
C13 | C15 | C23 | C17 | 78.2° | 178.9° |
C13 | C15 | C23 | O28 | 47.5° | 58.8° |
C13 | C15 | H151 | H152 | 118.3° | 121.2° |
O26 | C13 | C15 | C23 | 150.5° | 140.0° |
O26 | C13 | C15 | H151 | 89.0° | 20.6° |
O26 | C13 | C15 | H152 | 29.9° | 100.6° |
N24 | C14 | N25 | O27 | 177.9° | 179.9° |
C14 | N24 | C19 | C16 | 132.9° | 126.4° |
C14 | N24 | C20 | C17 | 131.6° | 126.3° |
C14 | N24 | C19 | C20 | 179.0° | 179.9° |
N24 | C14 | N25 | C22 | 141.6° | 174.9° |
N24 | C14 | N25 | H25 | 38.3° | 5.2° |
C14 | N24 | C19 | H191 | 106.6° | 113.9° |
C14 | N24 | C19 | H192 | 12.3° | 6.6° |
C14 | N24 | C20 | H201 | 11.1° | 6.6° |
C14 | N24 | C20 | H202 | 107.9° | 113.8° |
C14 | N25 | C22 | C18 | 152.2° | 136.5° |
N25 | C14 | N24 | C19 | 16.5° | 174.9° |
N25 | C14 | N24 | C20 | 164.5° | 5.1° |
C14 | N25 | C22 | C21 | 132.1° | 155.0° |
C14 | N25 | C22 | H25 | 180.0° | 180.0° |
C14 | N25 | C22 | H22 | 8.3° | 9.3° |
O27 | C14 | N24 | C19 | 161.4° | 5.0° |
O27 | C14 | N24 | C20 | 17.6° | 175.0° |
O27 | C14 | N25 | C22 | 40.4° | 5.0° |
O27 | C14 | N25 | H25 | 139.6° | 174.9° |
C15 | C23 | C16 | C19 | 174.8° | 179.1° |
C15 | C23 | C16 | C17 | 120.6° | 119.7° |
C15 | C23 | C16 | O28 | 120.0° | 119.8° |
C15 | C23 | C17 | C20 | 171.5° | 179.2° |
C15 | C23 | C17 | O28 | 127.3° | 119.9° |
C23 | C15 | H151 | H152 | 118.3° | 121.2° |
C15 | C23 | C16 | H161 | 54.4° | 61.0° |
C15 | C23 | C16 | H162 | 64.8° | 59.1° |
C15 | C23 | C17 | H171 | 68.3° | 59.2° |
C15 | C23 | C17 | H172 | 51.3° | 60.9° |
C19 | C16 | C23 | H161 | 120.4° | 119.9° |
C19 | C16 | C23 | H162 | 120.4° | 120.0° |
C19 | C16 | C23 | C17 | 54.1° | 61.2° |
C16 | C19 | N24 | H191 | 120.6° | 119.7° |
C16 | C19 | N24 | H192 | 120.6° | 119.8° |
C16 | C19 | N24 | C20 | 46.1° | 53.7° |
C19 | C16 | C23 | O28 | 65.3° | 59.3° |
C19 | C16 | H161 | H162 | 118.9° | 120.0° |
C16 | C19 | H191 | H192 | 118.3° | 120.4° |
C16 | C23 | C17 | C20 | 55.0° | 61.2° |
C16 | C23 | C17 | O28 | 116.2° | 120.4° |
C23 | C16 | C19 | N24 | 48.7° | 54.5° |
C16 | C23 | C15 | H151 | 41.4° | 58.2° |
C16 | C23 | C15 | H152 | 77.5° | 179.4° |
C23 | C16 | H161 | H162 | 118.9° | 120.1° |
C23 | C16 | C19 | H191 | 71.8° | 65.2° |
C23 | C16 | C19 | H192 | 169.3° | 174.3° |
C16 | C23 | C17 | H171 | 175.1° | 178.9° |
C16 | C23 | C17 | H172 | 65.2° | 58.8° |
C20 | C17 | C23 | H171 | 120.2° | 119.9° |
C20 | C17 | C23 | H172 | 120.2° | 119.9° |
C17 | C20 | N24 | C19 | 47.5° | 53.7° |
C17 | C20 | N24 | H201 | 120.5° | 119.7° |
C17 | C20 | N24 | H202 | 120.5° | 119.9° |
C20 | C17 | C23 | O28 | 61.3° | 59.3° |
C20 | C17 | H171 | H172 | 119.5° | 120.1° |
C17 | C20 | H201 | H202 | 118.4° | 120.3° |
C23 | C17 | C20 | N24 | 50.9° | 54.5° |
C17 | C23 | C15 | H151 | 161.3° | 61.8° |
C17 | C23 | C15 | H152 | 42.4° | 59.5° |
C17 | C23 | C16 | H161 | 66.2° | 58.7° |
C17 | C23 | C16 | H162 | 174.5° | 178.8° |
C23 | C17 | H171 | H172 | 119.5° | 120.1° |
C23 | C17 | C20 | H201 | 171.4° | 174.3° |
C23 | C17 | C20 | H202 | 69.6° | 65.3° |
C21 | C18 | C22 | H181 | 109.5° | 107.5° |
C21 | C18 | C22 | H182 | 109.5° | 107.5° |
C18 | C21 | C22 | H21 | 105.2° | 107.5° |
C21 | C18 | C22 | N25 | 112.4° | 107.5° |
C21 | C18 | H181 | H182 | 144.6° | 145.7° |
C21 | C18 | C22 | H22 | 103.3° | 107.4° |
C18 | C22 | N25 | H22 | 144.0° | 145.7° |
C18 | C22 | N25 | H25 | 27.7° | 43.6° |
C22 | C18 | H181 | H182 | 144.7° | 145.7° |
N24 | C19 | C16 | H161 | 71.6° | 65.4° |
N24 | C19 | C16 | H162 | 169.1° | 174.6° |
N24 | C19 | H191 | H192 | 118.3° | 120.4° |
C19 | N24 | C20 | H201 | 168.0° | 173.4° |
C19 | N24 | C20 | H202 | 73.0° | 66.1° |
C20 | N24 | C19 | H191 | 74.4° | 66.0° |
C20 | N24 | C19 | H192 | 166.7° | 173.5° |
N24 | C20 | C17 | H171 | 171.1° | 174.5° |
N24 | C20 | C17 | H172 | 69.3° | 65.4° |
N24 | C20 | H201 | H202 | 118.4° | 120.4° |
C21 | C22 | N25 | H22 | 140.4° | 145.7° |
C21 | C22 | N25 | H25 | 47.9° | 25.0° |
N25 | C22 | C21 | H21 | 10.5° | 0.0° |
N25 | C22 | C18 | H181 | 2.9° | 0.1° |
N25 | C22 | C18 | H182 | 138.2° | 145.0° |
O28 | C23 | C15 | H151 | 73.0° | 178.2° |
O28 | C23 | C15 | H152 | 168.1° | 60.6° |
O28 | C23 | C16 | H161 | 174.4° | 179.2° |
O28 | C23 | C16 | H162 | 55.1° | 60.7° |
O28 | C23 | C17 | H171 | 58.9° | 60.6° |
O28 | C23 | C17 | H172 | 178.6° | 179.2° |
H1 | C1 | C3 | H3 | 0.1° | 0.3° |
H1 | C1 | C4 | H4 | 0.5° | 0.1° |
H3 | C3 | C7 | H7 | 0.2° | 0.0° |
H4 | C4 | C8 | H8 | 0.5° | 0.0° |
H2 | C2 | C5 | H5 | 0.5° | 0.3° |
H2 | C2 | C6 | H6 | 0.4° | 0.3° |
H5 | C5 | C9 | H9 | 1.2° | 0.0° |
H21 | C21 | C18 | H181 | 4.2° | 0.0° |
H21 | C21 | C18 | H182 | 145.2° | 145.0° |
H21 | C21 | C22 | H22 | 151.3° | 145.0° |
H25 | N25 | C22 | H22 | 171.7° | 170.7° |
H161 | C16 | C19 | H191 | 167.8° | 174.9° |
H161 | C16 | C19 | H192 | 48.9° | 54.4° |
H162 | C16 | C19 | H191 | 48.5° | 54.9° |
H162 | C16 | C19 | H192 | 70.4° | 65.6° |
H171 | C17 | C20 | H201 | 68.4° | 65.8° |
H171 | C17 | C20 | H202 | 50.6° | 54.6° |
H172 | C17 | C20 | H201 | 51.2° | 54.4° |
H172 | C17 | C20 | H202 | 170.2° | 174.8° |
H181 | C18 | C22 | H22 | 147.2° | 145.0° |
H182 | C18 | C22 | H22 | 6.2° | 0.0° |