CZB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O18 | C3 | doub | 1.21Å | 1.22Å | |
C3 | N4 | sing | 1.34Å | 1.36Å | |
C3 | C2 | sing | 1.52Å | 1.53Å | |
N4 | C5 | sing | 1.40Å | 1.35Å | |
N4 | C9 | sing | 1.39Å | 1.33Å | |
C5 | C6 | doub | 1.35Å | 1.41Å | |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C9 | C8 | sing | 1.52Å | 1.47Å | |
C9 | N1 | doub | 1.28Å | 1.34Å | |
C8 | C26 | sing | 1.53Å | 1.50Å | |
C8 | N7 | sing | 1.48Å | 1.34Å | |
C8 | H8 | sing | 1.09Å | 1.11Å | |
C26 | C27 | sing | 1.51Å | 1.47Å | |
C26 | H261 | sing | 1.09Å | 1.11Å | |
C26 | H262 | sing | 1.09Å | 1.11Å | |
C27 | C28 | doub | 1.38Å | 1.37Å | 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 | 1.41Å | 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 | 1.33Å | |
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 | 1.39Å | Aromatic |
C20 | H20 | sing | 1.08Å | 1.10Å | |
C21 | C22 | doub | 1.39Å | 1.36Å | Aromatic |
C21 | H21 | sing | 1.08Å | 1.10Å | |
C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
C24 | H24 | sing | 1.08Å | 1.10Å | |
C23 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
C23 | H23 | sing | 1.08Å | 1.10Å | |
C22 | O25 | sing | 1.36Å | 1.35Å | |
O25 | H25 | sing | 0.97Å | 0.95Å | |
N1 | C2 | sing | 1.47Å | 1.45Å | |
C2 | O33 | sing | 1.43Å | 1.43Å | |
C2 | C10 | sing | 1.53Å | 1.52Å | |
O33 | O34 | sing | 1.47Å | 1.46Å | |
O34 | H34 | sing | 0.97Å | 0.95Å | |
C10 | C11 | sing | 1.51Å | 1.50Å | |
C10 | H101 | sing | 1.09Å | 1.11Å | |
C10 | H102 | sing | 1.09Å | 1.12Å | |
C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
C11 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.10Å | |
C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.10Å | |
C14 | BR17 | sing | 1.89Å | 1.90Å | |
C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.10Å | |
C16 | H16 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O18 | C3 | N4 | 122.9° | 127.5° |
O18 | C3 | C2 | 127.5° | 127.7° |
N4 | C3 | C2 | 109.4° | 104.8° |
C3 | N4 | C5 | 129.0° | 127.9° |
C3 | N4 | C9 | 108.3° | 110.6° |
C3 | C2 | N1 | 99.2° | 104.0° |
C3 | C2 | O33 | 102.4° | 110.5° |
C3 | C2 | C10 | 123.2° | 110.5° |
C5 | N4 | C9 | 122.6° | 121.5° |
N4 | C5 | C6 | 119.9° | 117.8° |
N4 | C5 | H5 | 117.8° | 121.1° |
N4 | C9 | C8 | 118.0° | 119.8° |
N4 | C9 | N1 | 112.3° | 112.8° |
C6 | C5 | H5 | 122.3° | 121.1° |
C5 | C6 | N7 | 118.1° | 119.8° |
C5 | C6 | C19 | 122.7° | 120.1° |
C8 | C9 | N1 | 129.5° | 127.4° |
C9 | C8 | C26 | 120.4° | 110.2° |
C9 | C8 | N7 | 117.4° | 105.4° |
C9 | C8 | H8 | 116.6° | 110.3° |
C9 | N1 | C2 | 110.7° | 107.9° |
C26 | C8 | N7 | 122.1° | 110.4° |
C26 | C8 | H8 | 60.3° | 110.2° |
C8 | C26 | C27 | 114.6° | 109.5° |
C8 | C26 | H261 | 110.3° | 109.5° |
C8 | C26 | H262 | 110.3° | 109.5° |
N7 | C8 | H8 | 97.1° | 110.2° |
C8 | N7 | C6 | 124.0° | 118.1° |
C8 | N7 | HN7 | 107.1° | 120.9° |
C27 | C26 | H261 | 110.4° | 109.5° |
C27 | C26 | H262 | 110.4° | 109.5° |
C26 | C27 | C28 | 117.3° | 120.0° |
C26 | C27 | C32 | 120.1° | 120.0° |
H261 | C26 | H262 | 99.9° | 109.4° |
C28 | C27 | C32 | 122.5° | 120.0° |
C27 | C28 | C29 | 119.9° | 120.0° |
C27 | C28 | H28 | 119.9° | 120.0° |
C27 | C32 | C31 | 117.6° | 120.0° |
C27 | C32 | H32 | 121.0° | 120.0° |
C29 | C28 | H28 | 120.1° | 120.1° |
C28 | C29 | C30 | 119.3° | 120.0° |
C28 | C29 | H29 | 120.2° | 120.0° |
C30 | C29 | H29 | 120.5° | 120.0° |
C29 | C30 | C31 | 121.2° | 120.0° |
C29 | C30 | H30 | 118.4° | 120.0° |
C31 | C30 | H30 | 120.4° | 120.0° |
C30 | C31 | C32 | 119.4° | 120.0° |
C30 | C31 | H31 | 120.5° | 120.0° |
C32 | C31 | H31 | 120.1° | 120.0° |
C31 | C32 | H32 | 121.5° | 120.0° |
C6 | N7 | HN7 | 107.1° | 121.0° |
N7 | C6 | C19 | 119.1° | 120.1° |
C6 | C19 | C20 | 119.5° | 120.1° |
C6 | C19 | C24 | 123.7° | 120.1° |
C20 | C19 | C24 | 116.7° | 119.8° |
C19 | C20 | C21 | 123.4° | 119.9° |
C19 | C20 | H20 | 118.2° | 120.0° |
C19 | C24 | C23 | 120.0° | 119.9° |
C19 | C24 | H24 | 119.7° | 120.0° |
C21 | C20 | H20 | 118.5° | 120.1° |
C20 | C21 | C22 | 119.7° | 120.1° |
C20 | C21 | H21 | 121.1° | 119.9° |
C22 | C21 | H21 | 119.2° | 120.0° |
C21 | C22 | C23 | 118.8° | 120.2° |
C21 | C22 | O25 | 116.8° | 119.9° |
C23 | C24 | H24 | 120.3° | 120.1° |
C24 | C23 | C22 | 121.4° | 120.1° |
C24 | C23 | H23 | 119.8° | 119.9° |
C22 | C23 | H23 | 118.8° | 119.9° |
C23 | C22 | O25 | 124.3° | 119.9° |
C22 | O25 | H25 | 116.8° | 106.8° |
N1 | C2 | O33 | 113.9° | 110.6° |
N1 | C2 | C10 | 107.3° | 110.6° |
O33 | C2 | C10 | 110.7° | 110.5° |
C2 | O33 | O34 | 115.8° | 106.8° |
C2 | C10 | C11 | 110.3° | 109.5° |
C2 | C10 | H101 | 111.9° | 109.5° |
C2 | C10 | H102 | 111.9° | 109.5° |
O33 | O34 | H34 | 115.8° | 106.8° |
C11 | C10 | H101 | 111.9° | 109.5° |
C11 | C10 | H102 | 111.9° | 109.4° |
C10 | C11 | C12 | 118.7° | 120.0° |
C10 | C11 | C16 | 120.9° | 120.0° |
H101 | C10 | H102 | 98.5° | 109.5° |
C12 | C11 | C16 | 120.4° | 120.0° |
C11 | C12 | C13 | 120.2° | 120.0° |
C11 | C12 | H12 | 119.5° | 120.0° |
C11 | C16 | C15 | 119.7° | 120.0° |
C11 | C16 | H16 | 121.0° | 120.1° |
C13 | C12 | H12 | 120.3° | 120.0° |
C12 | C13 | C14 | 119.6° | 120.0° |
C12 | C13 | H13 | 119.8° | 120.0° |
C14 | C13 | H13 | 120.6° | 120.0° |
C13 | C14 | BR17 | 117.9° | 120.0° |
C13 | C14 | C15 | 120.6° | 120.0° |
BR17 | C14 | C15 | 121.5° | 120.0° |
C14 | C15 | C16 | 119.6° | 120.0° |
C14 | C15 | H15 | 120.4° | 120.1° |
C16 | C15 | H15 | 120.0° | 120.0° |
C15 | C16 | H16 | 119.3° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O18 | C3 | N4 | C2 | 174.9° | 179.9° |
O18 | C3 | N4 | C5 | 5.9° | 0.0° |
O18 | C3 | N4 | C9 | 176.9° | 179.9° |
O18 | C3 | C2 | N1 | 177.5° | 179.9° |
O18 | C3 | C2 | O33 | 60.4° | 61.4° |
O18 | C3 | C2 | C10 | 64.7° | 61.2° |
C3 | N4 | C5 | C9 | 176.8° | 179.9° |
C3 | N4 | C5 | C6 | 175.8° | 163.0° |
C3 | N4 | C5 | H5 | 4.2° | 17.1° |
C3 | N4 | C9 | C8 | 175.7° | 180.0° |
C3 | N4 | C9 | N1 | 0.1° | 0.0° |
N4 | C3 | C2 | N1 | 2.9° | 0.0° |
N4 | C3 | C2 | O33 | 114.2° | 118.6° |
N4 | C3 | C2 | C10 | 120.7° | 118.7° |
C2 | C3 | N4 | C5 | 179.2° | 180.0° |
C2 | C3 | N4 | C9 | 2.0° | 0.0° |
C3 | C2 | N1 | C9 | 2.8° | 0.0° |
C3 | C2 | N1 | O33 | 108.0° | 118.6° |
C3 | C2 | N1 | C10 | 129.2° | 118.7° |
C3 | C2 | O33 | C10 | 133.0° | 122.7° |
C3 | C2 | O33 | O34 | 87.0° | 52.3° |
C3 | C2 | C10 | C11 | 50.5° | 178.0° |
C3 | C2 | C10 | H101 | 175.7° | 62.0° |
C3 | C2 | C10 | H102 | 74.8° | 58.0° |
N4 | C5 | C6 | H5 | 180.0° | 180.0° |
C5 | N4 | C9 | C8 | 1.7° | 0.0° |
C5 | N4 | C9 | N1 | 177.5° | 180.0° |
N4 | C5 | C6 | N7 | 0.7° | 0.8° |
N4 | C5 | C6 | C19 | 176.5° | 179.2° |
C9 | N4 | C5 | C6 | 1.0° | 17.0° |
C9 | N4 | C5 | H5 | 179.0° | 163.0° |
N4 | C9 | C8 | N1 | 175.0° | 180.0° |
N4 | C9 | C8 | C26 | 178.0° | 89.1° |
N4 | C9 | C8 | N7 | 2.1° | 30.0° |
N4 | C9 | C8 | H8 | 112.4° | 149.0° |
N4 | C9 | N1 | C2 | 2.0° | 0.0° |
C5 | C6 | N7 | C8 | 1.3° | 36.2° |
C5 | C6 | N7 | C19 | 176.0° | 180.0° |
C5 | C6 | N7 | HN7 | 126.6° | 143.8° |
C5 | C6 | C19 | C20 | 177.8° | 47.4° |
C5 | C6 | C19 | C24 | 0.9° | 132.4° |
H5 | C5 | C6 | N7 | 179.3° | 179.2° |
H5 | C5 | C6 | C19 | 3.5° | 0.8° |
C9 | C8 | C26 | N7 | 175.7° | 116.0° |
C9 | C8 | C26 | H8 | 105.2° | 121.9° |
C9 | C8 | N7 | H8 | 124.9° | 119.0° |
C9 | C8 | C26 | C27 | 112.2° | 65.4° |
C9 | C8 | C26 | H261 | 13.1° | 174.6° |
C9 | C8 | C26 | H262 | 122.6° | 54.6° |
C9 | C8 | N7 | C6 | 2.0° | 47.7° |
C9 | C8 | N7 | HN7 | 127.3° | 132.4° |
C8 | C9 | N1 | C2 | 177.2° | 180.0° |
N1 | C9 | C8 | C26 | 7.0° | 90.9° |
N1 | C9 | C8 | N7 | 177.1° | 150.0° |
N1 | C9 | C8 | H8 | 62.6° | 31.0° |
C9 | N1 | C2 | O33 | 105.2° | 118.6° |
C9 | N1 | C2 | C10 | 132.0° | 118.7° |
C26 | C8 | N7 | H8 | 59.2° | 122.0° |
C8 | C26 | C27 | H261 | 125.3° | 120.0° |
C8 | C26 | C27 | H262 | 125.2° | 120.0° |
C8 | C26 | H261 | H262 | 116.2° | 120.0° |
C8 | C26 | C27 | C28 | 117.7° | 84.0° |
C8 | C26 | C27 | C32 | 60.8° | 96.3° |
C26 | C8 | N7 | C6 | 177.8° | 71.4° |
C26 | C8 | N7 | HN7 | 56.9° | 108.6° |
N7 | C8 | C26 | C27 | 72.1° | 178.5° |
N7 | C8 | C26 | H261 | 162.6° | 58.5° |
N7 | C8 | C26 | H262 | 53.2° | 61.4° |
C8 | N7 | C6 | HN7 | 125.3° | 180.0° |
C8 | N7 | C6 | C19 | 177.3° | 143.8° |
H8 | C8 | C26 | C27 | 7.0° | 56.5° |
H8 | C8 | C26 | H261 | 118.3° | 63.5° |
H8 | C8 | C26 | H262 | 132.3° | 176.6° |
H8 | C8 | N7 | C6 | 122.9° | 166.7° |
H8 | C8 | N7 | HN7 | 2.3° | 13.4° |
C27 | C26 | H261 | H262 | 116.2° | 120.0° |
C26 | C27 | C28 | C32 | 178.4° | 179.8° |
C26 | C27 | C28 | C29 | 179.4° | 180.0° |
C26 | C27 | C28 | H28 | 0.6° | 0.0° |
C26 | C27 | C32 | C31 | 177.5° | 179.8° |
C26 | C27 | C32 | H32 | 2.6° | 0.2° |
H261 | C26 | C27 | C28 | 7.6° | 36.0° |
H261 | C26 | C27 | C32 | 174.0° | 143.7° |
H262 | C26 | C27 | C28 | 117.1° | 156.0° |
H262 | C26 | C27 | C32 | 64.5° | 23.8° |
C27 | C28 | C29 | H28 | 180.0° | 179.9° |
C27 | C28 | C29 | C30 | 3.0° | 0.1° |
C27 | C28 | C29 | H29 | 176.9° | 180.0° |
C28 | C27 | C32 | C31 | 0.9° | 0.4° |
C28 | C27 | C32 | H32 | 179.1° | 179.9° |
C32 | C27 | C28 | C29 | 2.2° | 0.3° |
C32 | C27 | C28 | H28 | 177.8° | 179.8° |
C27 | C32 | C31 | C30 | 3.0° | 0.3° |
C27 | C32 | C31 | H32 | 180.0° | 179.6° |
C27 | C32 | C31 | H31 | 177.0° | 179.7° |
C28 | C29 | C30 | H29 | 180.0° | 180.0° |
C28 | C29 | C30 | C31 | 0.9° | 0.0° |
C28 | C29 | C30 | H30 | 179.1° | 180.0° |
H28 | C28 | C29 | C30 | 177.0° | 180.0° |
H28 | C28 | C29 | H29 | 3.1° | 0.1° |
C29 | C30 | C31 | H30 | 180.0° | 180.0° |
C29 | C30 | C31 | C32 | 2.1° | 0.1° |
C29 | C30 | C31 | H31 | 177.8° | 180.0° |
H29 | C29 | C30 | C31 | 179.1° | 179.9° |
H29 | C29 | C30 | H30 | 0.9° | 0.1° |
C30 | C31 | C32 | H31 | 180.0° | 179.9° |
C30 | C31 | C32 | H32 | 177.0° | 180.0° |
H30 | C30 | C31 | C32 | 177.8° | 179.9° |
H30 | C30 | C31 | H31 | 2.2° | 0.0° |
H31 | C31 | C32 | H32 | 3.0° | 0.1° |
N7 | C6 | C19 | C20 | 6.4° | 132.6° |
N7 | C6 | C19 | C24 | 174.9° | 47.6° |
HN7 | N7 | C6 | C19 | 57.4° | 36.1° |
C6 | C19 | C20 | C24 | 178.7° | 179.8° |
C6 | C19 | C20 | C21 | 178.6° | 180.0° |
C6 | C19 | C20 | H20 | 1.4° | 0.0° |
C6 | C19 | C24 | C23 | 178.7° | 179.8° |
C6 | C19 | C24 | H24 | 1.4° | 0.2° |
C19 | C20 | C21 | H20 | 180.0° | 179.9° |
C19 | C20 | C21 | C22 | 0.2° | 0.0° |
C19 | C20 | C21 | H21 | 179.8° | 180.0° |
C20 | C19 | C24 | C23 | 0.0° | 0.5° |
C20 | C19 | C24 | H24 | 180.0° | 180.0° |
C24 | C19 | C20 | C21 | 0.2° | 0.2° |
C24 | C19 | C20 | H20 | 179.8° | 179.8° |
C19 | C24 | C23 | H24 | 180.0° | 179.6° |
C19 | C24 | C23 | C22 | 0.6° | 0.5° |
C19 | C24 | C23 | H23 | 179.4° | 179.8° |
C20 | C21 | C22 | H21 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 0.8° | 0.0° |
C20 | C21 | C22 | O25 | 176.9° | 180.0° |
H20 | C20 | C21 | C22 | 179.7° | 180.0° |
H20 | C20 | C21 | H21 | 0.3° | 0.0° |
C21 | C22 | C23 | C24 | 1.0° | 0.3° |
C21 | C22 | C23 | O25 | 175.8° | 180.0° |
C21 | C22 | C23 | H23 | 179.0° | 180.0° |
C21 | C22 | O25 | H25 | 180.0° | 90.0° |
H21 | C21 | C22 | C23 | 179.2° | 180.0° |
H21 | C21 | C22 | O25 | 3.1° | 0.0° |
C24 | C23 | C22 | H23 | 180.0° | 179.7° |
C24 | C23 | C22 | O25 | 176.8° | 179.8° |
H24 | C24 | C23 | C22 | 179.4° | 179.9° |
H24 | C24 | C23 | H23 | 0.6° | 0.2° |
C23 | C22 | O25 | H25 | 4.1° | 90.0° |
H23 | C23 | C22 | O25 | 3.2° | 0.0° |
N1 | C2 | O33 | C10 | 121.0° | 122.8° |
N1 | C2 | O33 | O34 | 19.0° | 62.3° |
N1 | C2 | C10 | C11 | 164.3° | 63.4° |
N1 | C2 | C10 | H101 | 70.5° | 176.6° |
N1 | C2 | C10 | H102 | 39.0° | 56.6° |
C2 | O33 | O34 | H34 | 180.0° | 180.0° |
O33 | C2 | C10 | C11 | 70.9° | 59.4° |
O33 | C2 | C10 | H101 | 54.4° | 60.7° |
O33 | C2 | C10 | H102 | 163.8° | 179.3° |
C10 | C2 | O33 | O34 | 140.0° | 175.0° |
C2 | C10 | C11 | H101 | 125.3° | 120.0° |
C2 | C10 | C11 | H102 | 125.3° | 120.0° |
C2 | C10 | H101 | H102 | 117.8° | 120.0° |
C2 | C10 | C11 | C12 | 81.9° | 90.0° |
C2 | C10 | C11 | C16 | 97.2° | 90.3° |
C11 | C10 | H101 | H102 | 117.8° | 120.0° |
C10 | C11 | C12 | C16 | 179.1° | 179.7° |
C10 | C11 | C12 | C13 | 178.9° | 180.0° |
C10 | C11 | C12 | H12 | 1.1° | 0.0° |
C10 | C11 | C16 | C15 | 178.7° | 179.7° |
C10 | C11 | C16 | H16 | 1.3° | 0.3° |
H101 | C10 | C11 | C12 | 43.4° | 30.0° |
H101 | C10 | C11 | C16 | 137.5° | 149.7° |
H102 | C10 | C11 | C12 | 152.9° | 150.0° |
H102 | C10 | C11 | C16 | 28.0° | 29.7° |
C11 | C12 | C13 | H12 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 0.4° | 0.1° |
C11 | C12 | C13 | H13 | 179.6° | 180.0° |
C12 | C11 | C16 | C15 | 0.4° | 0.6° |
C12 | C11 | C16 | H16 | 179.6° | 180.0° |
C16 | C11 | C12 | C13 | 0.2° | 0.3° |
C16 | C11 | C12 | H12 | 179.8° | 179.7° |
C11 | C16 | C15 | C14 | 0.0° | 0.6° |
C11 | C16 | C15 | H16 | 180.0° | 179.4° |
C11 | C16 | C15 | H15 | 180.0° | 179.7° |
C12 | C13 | C14 | H13 | 180.0° | 179.9° |
C12 | C13 | C14 | BR17 | 178.9° | 180.0° |
C12 | C13 | C14 | C15 | 0.8° | 0.1° |
H12 | C12 | C13 | C14 | 179.6° | 180.0° |
H12 | C12 | C13 | H13 | 0.4° | 0.1° |
C13 | C14 | BR17 | C15 | 179.7° | 179.9° |
C13 | C14 | C15 | C16 | 0.6° | 0.3° |
C13 | C14 | C15 | H15 | 179.4° | 179.9° |
H13 | C13 | C14 | BR17 | 1.1° | 0.1° |
H13 | C13 | C14 | C15 | 179.2° | 180.0° |
BR17 | C14 | C15 | C16 | 179.1° | 179.7° |
BR17 | C14 | C15 | H15 | 0.9° | 0.0° |
C14 | C15 | C16 | H15 | 180.0° | 179.7° |
C14 | C15 | C16 | H16 | 180.0° | 180.0° |
H15 | C15 | C16 | H16 | 0.0° | 0.3° |