CZI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
I | C14 | sing | 2.10Å | 2.11Å | |
C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.10Å | |
C16 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
C16 | H16 | sing | 1.08Å | 1.10Å | |
C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.10Å | |
C12 | C11 | sing | 1.38Å | 1.35Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.10Å | |
C11 | C10 | sing | 1.51Å | 1.51Å | |
C10 | C2 | sing | 1.53Å | 1.53Å | |
C10 | H101 | sing | 1.09Å | 1.11Å | |
C10 | H102 | sing | 1.09Å | 1.12Å | |
C2 | O33 | sing | 1.43Å | 1.43Å | |
C2 | N1 | sing | 1.47Å | 1.46Å | |
C2 | C3 | sing | 1.52Å | 1.51Å | |
O33 | O34 | sing | 1.47Å | 1.46Å | |
O34 | H34 | sing | 0.97Å | 0.95Å | |
N1 | C9 | doub | 1.28Å | 1.34Å | |
C9 | N4 | sing | 1.39Å | 1.33Å | |
C9 | C8 | sing | 1.52Å | 1.44Å | |
N4 | C3 | sing | 1.34Å | 1.39Å | |
N4 | C5 | sing | 1.40Å | 1.34Å | |
C3 | O18 | doub | 1.21Å | 1.22Å | |
C5 | C6 | doub | 1.35Å | 1.40Å | |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C8 | C26 | sing | 1.53Å | 1.52Å | |
C8 | N7 | sing | 1.48Å | 1.33Å | |
C8 | H8 | sing | 1.09Å | 1.11Å | |
C26 | C27 | sing | 1.51Å | 1.45Å | |
C26 | H261 | sing | 1.09Å | 1.12Å | |
C26 | H262 | sing | 1.09Å | 1.11Å | |
C27 | C28 | doub | 1.38Å | 1.42Å | Aromatic |
C27 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
C28 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
C28 | H28 | sing | 1.08Å | 1.10Å | |
C29 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
C29 | H29 | sing | 1.08Å | 1.10Å | |
C30 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
C30 | H30 | sing | 1.08Å | 1.10Å | |
C31 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
C31 | H31 | sing | 1.08Å | 1.10Å | |
C32 | H32 | sing | 1.08Å | 1.10Å | |
N7 | C6 | sing | 1.41Å | 1.36Å | |
N7 | HN7 | sing | 0.97Å | 1.02Å | |
C6 | C19 | sing | 1.48Å | 1.50Å | |
C19 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
C19 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
C20 | H20 | sing | 1.08Å | 1.10Å | |
C21 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
C21 | H21 | sing | 1.08Å | 1.10Å | |
C24 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
C24 | H24 | sing | 1.08Å | 1.10Å | |
C23 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
C23 | H23 | sing | 1.08Å | 1.10Å | |
C22 | O25 | sing | 1.36Å | 1.38Å | |
O25 | H25 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
I | C14 | C15 | 120.5° | 120.0° |
I | C14 | C13 | 120.4° | 120.0° |
C15 | C14 | C13 | 119.1° | 120.0° |
C14 | C15 | C16 | 120.4° | 120.0° |
C14 | C15 | H15 | 118.3° | 120.0° |
C14 | C13 | C12 | 120.6° | 120.0° |
C14 | C13 | H13 | 119.4° | 120.0° |
C16 | C15 | H15 | 121.3° | 120.0° |
C15 | C16 | C11 | 119.7° | 120.0° |
C15 | C16 | H16 | 120.1° | 120.0° |
C11 | C16 | H16 | 120.3° | 120.0° |
C16 | C11 | C12 | 119.6° | 120.0° |
C16 | C11 | C10 | 119.8° | 120.0° |
C12 | C13 | H13 | 120.0° | 119.9° |
C13 | C12 | C11 | 120.6° | 120.0° |
C13 | C12 | H12 | 121.8° | 120.1° |
C11 | C12 | H12 | 117.6° | 120.0° |
C12 | C11 | C10 | 120.6° | 120.0° |
C11 | C10 | C2 | 112.6° | 109.5° |
C11 | C10 | H101 | 111.1° | 109.5° |
C11 | C10 | H102 | 111.0° | 109.4° |
C2 | C10 | H101 | 111.1° | 109.5° |
C2 | C10 | H102 | 111.1° | 109.5° |
C10 | C2 | O33 | 107.5° | 110.5° |
C10 | C2 | N1 | 110.7° | 110.5° |
C10 | C2 | C3 | 120.2° | 110.5° |
H101 | C10 | H102 | 99.3° | 109.5° |
O33 | C2 | N1 | 112.9° | 110.6° |
O33 | C2 | C3 | 106.9° | 110.6° |
C2 | O33 | O34 | 121.2° | 106.8° |
N1 | C2 | C3 | 98.6° | 103.9° |
C2 | N1 | C9 | 111.2° | 107.9° |
C2 | C3 | N4 | 110.6° | 104.9° |
C2 | C3 | O18 | 123.1° | 127.6° |
O33 | O34 | H34 | 121.2° | 106.8° |
N1 | C9 | N4 | 112.6° | 112.8° |
N1 | C9 | C8 | 127.2° | 127.4° |
N4 | C9 | C8 | 120.1° | 119.8° |
C9 | N4 | C3 | 106.9° | 110.6° |
C9 | N4 | C5 | 122.7° | 121.5° |
C9 | C8 | C26 | 120.5° | 110.2° |
C9 | C8 | N7 | 115.9° | 105.4° |
C9 | C8 | H8 | 135.7° | 110.3° |
C3 | N4 | C5 | 130.4° | 127.9° |
N4 | C3 | O18 | 126.2° | 127.5° |
N4 | C5 | C6 | 118.5° | 117.8° |
N4 | C5 | H5 | 118.7° | 121.1° |
C6 | C5 | H5 | 122.9° | 121.0° |
C5 | C6 | N7 | 118.9° | 119.7° |
C5 | C6 | C19 | 123.3° | 120.2° |
C26 | C8 | N7 | 123.5° | 110.4° |
C26 | C8 | H8 | 38.4° | 110.2° |
C8 | C26 | C27 | 114.6° | 109.4° |
C8 | C26 | H261 | 110.3° | 109.5° |
C8 | C26 | H262 | 110.4° | 109.4° |
N7 | C8 | H8 | 98.3° | 110.2° |
C8 | N7 | C6 | 123.9° | 118.2° |
C8 | N7 | HN7 | 107.1° | 120.9° |
C27 | C26 | H261 | 110.3° | 109.5° |
C27 | C26 | H262 | 110.3° | 109.5° |
C26 | C27 | C28 | 118.4° | 120.0° |
C26 | C27 | C32 | 118.2° | 120.1° |
H261 | C26 | H262 | 99.9° | 109.5° |
C28 | C27 | C32 | 123.3° | 120.0° |
C27 | C28 | C29 | 117.2° | 120.0° |
C27 | C28 | H28 | 122.6° | 120.0° |
C27 | C32 | C31 | 118.7° | 120.0° |
C27 | C32 | H32 | 120.1° | 119.9° |
C29 | C28 | H28 | 120.2° | 120.0° |
C28 | C29 | C30 | 119.7° | 120.0° |
C28 | C29 | H29 | 120.3° | 120.0° |
C30 | C29 | H29 | 120.0° | 120.0° |
C29 | C30 | C31 | 123.8° | 120.0° |
C29 | C30 | H30 | 117.0° | 120.0° |
C31 | C30 | H30 | 119.2° | 120.0° |
C30 | C31 | C32 | 117.1° | 120.0° |
C30 | C31 | H31 | 121.4° | 120.0° |
C32 | C31 | H31 | 121.5° | 120.0° |
C31 | C32 | H32 | 121.2° | 120.0° |
C6 | N7 | HN7 | 107.1° | 120.9° |
N7 | C6 | C19 | 117.7° | 120.1° |
C6 | C19 | C20 | 119.3° | 120.1° |
C6 | C19 | C24 | 123.2° | 120.1° |
C20 | C19 | C24 | 117.5° | 119.8° |
C19 | C20 | C21 | 123.3° | 119.9° |
C19 | C20 | H20 | 118.4° | 120.0° |
C19 | C24 | C23 | 118.8° | 120.0° |
C19 | C24 | H24 | 119.7° | 120.1° |
C21 | C20 | H20 | 118.3° | 120.1° |
C20 | C21 | C22 | 120.3° | 120.1° |
C20 | C21 | H21 | 119.8° | 120.0° |
C22 | C21 | H21 | 119.9° | 120.0° |
C21 | C22 | C23 | 117.6° | 120.2° |
C21 | C22 | O25 | 115.7° | 119.9° |
C23 | C24 | H24 | 121.5° | 120.0° |
C24 | C23 | C22 | 122.5° | 120.0° |
C24 | C23 | H23 | 120.2° | 120.0° |
C22 | C23 | H23 | 117.3° | 120.0° |
C23 | C22 | O25 | 126.7° | 119.9° |
C22 | O25 | H25 | 115.7° | 106.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
I | C14 | C15 | C13 | 178.6° | 180.0° |
I | C14 | C15 | C16 | 178.8° | 180.0° |
I | C14 | C15 | H15 | 1.2° | 0.0° |
I | C14 | C13 | C12 | 178.0° | 179.8° |
I | C14 | C13 | H13 | 2.0° | 0.0° |
C14 | C15 | C16 | H15 | 180.0° | 180.0° |
C14 | C15 | C16 | C11 | 1.2° | 0.1° |
C14 | C15 | C16 | H16 | 178.8° | 180.0° |
C15 | C14 | C13 | C12 | 0.6° | 0.3° |
C15 | C14 | C13 | H13 | 179.4° | 180.0° |
C13 | C14 | C15 | C16 | 0.2° | 0.1° |
C13 | C14 | C15 | H15 | 179.7° | 180.0° |
C14 | C13 | C12 | H13 | 180.0° | 179.8° |
C14 | C13 | C12 | C11 | 0.4° | 0.5° |
C14 | C13 | C12 | H12 | 179.6° | 180.0° |
C15 | C16 | C11 | H16 | 180.0° | 179.9° |
C15 | C16 | C11 | C12 | 1.4° | 0.4° |
C15 | C16 | C11 | C10 | 178.7° | 180.0° |
H15 | C15 | C16 | C11 | 178.7° | 179.9° |
H15 | C15 | C16 | H16 | 1.3° | 0.0° |
C16 | C11 | C12 | C13 | 0.6° | 0.6° |
C16 | C11 | C12 | C10 | 179.9° | 179.7° |
C16 | C11 | C12 | H12 | 179.4° | 179.9° |
C16 | C11 | C10 | C2 | 101.1° | 90.0° |
C16 | C11 | C10 | H101 | 24.2° | 30.0° |
C16 | C11 | C10 | H102 | 133.7° | 149.9° |
H16 | C16 | C11 | C12 | 178.6° | 179.7° |
H16 | C16 | C11 | C10 | 1.3° | 0.1° |
C13 | C12 | C11 | H12 | 180.0° | 179.5° |
C13 | C12 | C11 | C10 | 179.5° | 179.8° |
H13 | C13 | C12 | C11 | 179.6° | 179.7° |
H13 | C13 | C12 | H12 | 0.4° | 0.2° |
C12 | C11 | C10 | C2 | 79.0° | 90.3° |
C12 | C11 | C10 | H101 | 155.7° | 149.7° |
C12 | C11 | C10 | H102 | 46.2° | 29.7° |
H12 | C12 | C11 | C10 | 0.5° | 0.3° |
C11 | C10 | C2 | H101 | 125.3° | 120.0° |
C11 | C10 | C2 | H102 | 125.2° | 120.0° |
C11 | C10 | H101 | H102 | 116.9° | 119.9° |
C11 | C10 | C2 | O33 | 73.5° | 59.3° |
C11 | C10 | C2 | N1 | 162.8° | 63.4° |
C11 | C10 | C2 | C3 | 49.0° | 178.0° |
C2 | C10 | H101 | H102 | 116.9° | 120.1° |
C10 | C2 | O33 | N1 | 122.3° | 122.7° |
C10 | C2 | O33 | C3 | 130.3° | 122.7° |
C10 | C2 | N1 | C3 | 126.9° | 118.6° |
C10 | C2 | O33 | O34 | 137.9° | 175.0° |
C10 | C2 | N1 | C9 | 126.0° | 118.7° |
C10 | C2 | C3 | N4 | 120.1° | 118.8° |
C10 | C2 | C3 | O18 | 62.5° | 61.2° |
H101 | C10 | C2 | O33 | 161.3° | 60.7° |
H101 | C10 | C2 | N1 | 37.6° | 176.6° |
H101 | C10 | C2 | C3 | 76.3° | 62.0° |
H102 | C10 | C2 | O33 | 51.8° | 179.3° |
H102 | C10 | C2 | N1 | 71.9° | 56.5° |
H102 | C10 | C2 | C3 | 174.2° | 58.0° |
O33 | C2 | N1 | C3 | 112.5° | 118.7° |
C2 | O33 | O34 | H34 | 180.0° | 180.0° |
O33 | C2 | N1 | C9 | 113.4° | 118.6° |
O33 | C2 | C3 | N4 | 117.2° | 118.5° |
O33 | C2 | C3 | O18 | 60.3° | 61.5° |
N1 | C2 | O33 | O34 | 99.8° | 62.3° |
C2 | N1 | C9 | N4 | 1.6° | 0.0° |
C2 | N1 | C9 | C8 | 178.5° | 180.0° |
N1 | C2 | C3 | N4 | 0.0° | 0.2° |
N1 | C2 | C3 | O18 | 177.5° | 179.8° |
C3 | C2 | O33 | O34 | 7.5° | 52.3° |
C3 | C2 | N1 | C9 | 0.9° | 0.1° |
C2 | C3 | N4 | C9 | 0.9° | 0.2° |
C2 | C3 | N4 | O18 | 177.3° | 180.0° |
C2 | C3 | N4 | C5 | 179.9° | 179.8° |
N1 | C9 | N4 | C8 | 177.2° | 180.0° |
N1 | C9 | N4 | C3 | 1.5° | 0.1° |
N1 | C9 | N4 | C5 | 179.2° | 179.9° |
N1 | C9 | C8 | C26 | 3.4° | 90.9° |
N1 | C9 | C8 | N7 | 179.0° | 150.0° |
N1 | C9 | C8 | H8 | 42.3° | 31.0° |
C9 | N4 | C3 | C5 | 179.2° | 180.0° |
C9 | N4 | C3 | O18 | 178.3° | 179.8° |
C9 | N4 | C5 | C6 | 1.8° | 16.9° |
C9 | N4 | C5 | H5 | 178.2° | 163.0° |
N4 | C9 | C8 | C26 | 179.9° | 89.1° |
N4 | C9 | C8 | N7 | 2.3° | 30.0° |
N4 | C9 | C8 | H8 | 134.5° | 149.0° |
C8 | C9 | N4 | C3 | 178.7° | 179.9° |
C8 | C9 | N4 | C5 | 2.0° | 0.1° |
C9 | C8 | C26 | N7 | 177.4° | 116.0° |
C9 | C8 | C26 | H8 | 126.4° | 121.9° |
C9 | C8 | N7 | H8 | 151.1° | 119.0° |
C9 | C8 | C26 | C27 | 106.9° | 175.0° |
C9 | C8 | C26 | H261 | 18.3° | 55.0° |
C9 | C8 | C26 | H262 | 127.8° | 65.0° |
C9 | C8 | N7 | C6 | 2.5° | 47.6° |
C9 | C8 | N7 | HN7 | 122.8° | 132.3° |
C3 | N4 | C5 | C6 | 179.2° | 163.1° |
C3 | N4 | C5 | H5 | 0.8° | 17.0° |
C5 | N4 | C3 | O18 | 2.6° | 0.2° |
N4 | C5 | C6 | H5 | 180.0° | 179.9° |
N4 | C5 | C6 | N7 | 1.8° | 0.8° |
N4 | C5 | C6 | C19 | 178.6° | 179.2° |
C5 | C6 | N7 | C8 | 2.3° | 36.1° |
C5 | C6 | N7 | C19 | 179.7° | 180.0° |
C5 | C6 | N7 | HN7 | 123.0° | 143.8° |
C5 | C6 | C19 | C20 | 175.7° | 39.7° |
C5 | C6 | C19 | C24 | 6.1° | 140.0° |
H5 | C5 | C6 | N7 | 178.2° | 179.3° |
H5 | C5 | C6 | C19 | 1.4° | 0.7° |
C26 | C8 | N7 | H8 | 31.4° | 122.0° |
C8 | C26 | C27 | H261 | 125.3° | 120.1° |
C8 | C26 | C27 | H262 | 125.3° | 120.0° |
C8 | C26 | H261 | H262 | 116.2° | 120.0° |
C8 | C26 | C27 | C28 | 116.7° | 90.0° |
C8 | C26 | C27 | C32 | 66.5° | 90.3° |
C26 | C8 | N7 | C6 | 180.0° | 71.4° |
C26 | C8 | N7 | HN7 | 54.7° | 108.7° |
N7 | C8 | C26 | C27 | 70.5° | 68.9° |
N7 | C8 | C26 | H261 | 164.3° | 171.0° |
N7 | C8 | C26 | H262 | 54.8° | 51.0° |
C8 | N7 | C6 | HN7 | 125.3° | 180.0° |
C8 | N7 | C6 | C19 | 178.0° | 143.9° |
H8 | C8 | C26 | C27 | 126.7° | 53.1° |
H8 | C8 | C26 | H261 | 108.1° | 66.9° |
H8 | C8 | C26 | H262 | 1.4° | 173.1° |
H8 | C8 | N7 | C6 | 148.6° | 166.6° |
H8 | C8 | N7 | HN7 | 86.1° | 13.4° |
C27 | C26 | H261 | H262 | 116.2° | 120.0° |
C26 | C27 | C28 | C32 | 176.6° | 179.7° |
C26 | C27 | C28 | C29 | 178.7° | 180.0° |
C26 | C27 | C28 | H28 | 1.3° | 0.0° |
C26 | C27 | C32 | C31 | 179.5° | 179.8° |
C26 | C27 | C32 | H32 | 0.5° | 0.3° |
H261 | C26 | C27 | C28 | 8.6° | 30.0° |
H261 | C26 | C27 | C32 | 168.2° | 149.7° |
H262 | C26 | C27 | C28 | 118.1° | 150.0° |
H262 | C26 | C27 | C32 | 58.8° | 29.7° |
C27 | C28 | C29 | H28 | 180.0° | 180.0° |
C27 | C28 | C29 | C30 | 1.3° | 0.0° |
C27 | C28 | C29 | H29 | 178.8° | 180.0° |
C28 | C27 | C32 | C31 | 2.8° | 0.5° |
C28 | C27 | C32 | H32 | 177.2° | 180.0° |
C32 | C27 | C28 | C29 | 2.1° | 0.3° |
C32 | C27 | C28 | H28 | 177.9° | 179.7° |
C27 | C32 | C31 | C30 | 0.2° | 0.5° |
C27 | C32 | C31 | H32 | 180.0° | 179.5° |
C27 | C32 | C31 | H31 | 179.8° | 179.8° |
C28 | C29 | C30 | H29 | 180.0° | 180.0° |
C28 | C29 | C30 | C31 | 4.0° | 0.0° |
C28 | C29 | C30 | H30 | 176.0° | 179.9° |
H28 | C28 | C29 | C30 | 178.7° | 180.0° |
H28 | C28 | C29 | H29 | 1.3° | 0.1° |
C29 | C30 | C31 | H30 | 180.0° | 179.9° |
C29 | C30 | C31 | C32 | 3.2° | 0.2° |
C29 | C30 | C31 | H31 | 176.8° | 180.0° |
H29 | C29 | C30 | C31 | 176.0° | 180.0° |
H29 | C29 | C30 | H30 | 4.0° | 0.0° |
C30 | C31 | C32 | H31 | 180.0° | 179.7° |
C30 | C31 | C32 | H32 | 179.8° | 180.0° |
H30 | C30 | C31 | C32 | 176.8° | 179.8° |
H30 | C30 | C31 | H31 | 3.2° | 0.1° |
H31 | C31 | C32 | H32 | 0.2° | 0.3° |
N7 | C6 | C19 | C20 | 4.0° | 140.3° |
N7 | C6 | C19 | C24 | 174.2° | 40.0° |
HN7 | N7 | C6 | C19 | 56.7° | 36.1° |
C6 | C19 | C20 | C24 | 178.3° | 179.7° |
C6 | C19 | C20 | C21 | 179.9° | 180.0° |
C6 | C19 | C20 | H20 | 0.1° | 0.1° |
C6 | C19 | C24 | C23 | 179.7° | 179.8° |
C6 | C19 | C24 | H24 | 0.3° | 0.2° |
C19 | C20 | C21 | H20 | 180.0° | 179.9° |
C19 | C20 | C21 | C22 | 2.3° | 0.0° |
C19 | C20 | C21 | H21 | 177.7° | 180.0° |
C20 | C19 | C24 | C23 | 1.5° | 0.5° |
C20 | C19 | C24 | H24 | 178.5° | 179.9° |
C24 | C19 | C20 | C21 | 1.5° | 0.3° |
C24 | C19 | C20 | H20 | 178.5° | 179.8° |
C19 | C24 | C23 | H24 | 180.0° | 179.6° |
C19 | C24 | C23 | C22 | 2.3° | 0.4° |
C19 | C24 | C23 | H23 | 177.7° | 179.8° |
C20 | C21 | C22 | H21 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 2.9° | 0.0° |
C20 | C21 | C22 | O25 | 179.2° | 180.0° |
H20 | C20 | C21 | C22 | 177.7° | 179.9° |
H20 | C20 | C21 | H21 | 2.3° | 0.0° |
C21 | C22 | C23 | C24 | 3.0° | 0.2° |
C21 | C22 | C23 | O25 | 177.6° | 180.0° |
C21 | C22 | C23 | H23 | 177.0° | 180.0° |
C21 | C22 | O25 | H25 | 180.0° | 90.0° |
H21 | C21 | C22 | C23 | 177.1° | 180.0° |
H21 | C21 | C22 | O25 | 0.8° | 0.0° |
C24 | C23 | C22 | H23 | 180.0° | 179.8° |
C24 | C23 | C22 | O25 | 179.5° | 179.8° |
H24 | C24 | C23 | C22 | 177.7° | 179.9° |
H24 | C24 | C23 | H23 | 2.3° | 0.1° |
C23 | C22 | O25 | H25 | 2.4° | 90.0° |
H23 | C23 | C22 | O25 | 0.6° | 0.0° |