CTZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.36Å | |
| N1 | C9 | doub | 1.31Å | 1.36Å | |
| C2 | C3 | sing | 1.51Å | 1.39Å | |
| C2 | C10 | sing | 1.53Å | 1.54Å | |
| C2 | O33 | sing | 1.43Å | 1.47Å | |
| C3 | N4 | sing | 1.35Å | 1.41Å | |
| C3 | O18 | doub | 1.21Å | 1.21Å | |
| N4 | C5 | sing | 1.37Å | 1.44Å | |
| N4 | C9 | sing | 1.38Å | 1.44Å | |
| C5 | C6 | doub | 1.36Å | 1.42Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | N7 | sing | 1.34Å | 1.42Å | |
| C6 | C19 | sing | 1.48Å | 1.44Å | |
| N7 | C8 | doub | 1.30Å | 1.40Å | |
| C8 | C9 | sing | 1.47Å | 1.41Å | |
| C8 | C26 | sing | 1.51Å | 1.46Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | doub | 1.38Å | 1.44Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.45Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.39Å | 1.44Å | Aromatic |
| C14 | O17 | sing | 1.36Å | 1.36Å | |
| C15 | C16 | doub | 1.38Å | 1.44Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| C19 | C20 | doub | 1.39Å | 1.44Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.45Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | doub | 1.39Å | 1.43Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | C23 | sing | 1.39Å | 1.43Å | Aromatic |
| C22 | O25 | sing | 1.36Å | 1.36Å | |
| C23 | C24 | doub | 1.38Å | 1.44Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å | |
| C26 | C27 | sing | 1.51Å | 1.50Å | |
| C26 | H261 | sing | 1.09Å | 1.11Å | |
| C26 | H262 | sing | 1.09Å | 1.12Å | |
| C27 | C28 | doub | 1.38Å | 1.45Å | Aromatic |
| C27 | C32 | sing | 1.38Å | 1.45Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.44Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | C30 | doub | 1.38Å | 1.44Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.10Å | |
| C30 | C31 | sing | 1.38Å | 1.44Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.10Å | |
| C31 | C32 | doub | 1.38Å | 1.45Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.10Å | |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| O33 | H33 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C9 | 108.2° | 107.7° |
| N1 | C2 | C3 | 111.3° | 104.1° |
| N1 | C2 | C10 | 102.3° | 110.5° |
| N1 | C2 | O33 | 108.2° | 110.5° |
| N1 | C9 | N4 | 108.0° | 112.1° |
| N1 | C9 | C8 | 130.8° | 129.9° |
| C3 | C2 | C10 | 127.7° | 110.6° |
| C3 | C2 | O33 | 112.5° | 110.5° |
| C2 | C3 | N4 | 105.8° | 105.3° |
| C2 | C3 | O18 | 135.4° | 127.4° |
| C10 | C2 | O33 | 92.4° | 110.5° |
| C2 | C10 | C11 | 119.9° | 109.5° |
| C2 | C10 | H101 | 108.5° | 109.4° |
| C2 | C10 | H102 | 108.5° | 109.5° |
| C2 | O33 | H33 | 108.2° | 106.8° |
| N4 | C3 | O18 | 118.9° | 127.3° |
| C3 | N4 | C5 | 132.2° | 130.4° |
| C3 | N4 | C9 | 106.7° | 110.8° |
| C5 | N4 | C9 | 121.1° | 118.8° |
| N4 | C5 | C6 | 117.3° | 120.5° |
| N4 | C5 | H5 | 122.0° | 119.8° |
| N4 | C9 | C8 | 121.1° | 118.0° |
| C6 | C5 | H5 | 120.7° | 119.7° |
| C5 | C6 | N7 | 119.7° | 121.8° |
| C5 | C6 | C19 | 121.7° | 119.1° |
| N7 | C6 | C19 | 118.6° | 119.1° |
| C6 | N7 | C8 | 124.1° | 121.3° |
| C6 | C19 | C20 | 122.8° | 120.1° |
| C6 | C19 | C24 | 119.0° | 120.1° |
| N7 | C8 | C9 | 116.6° | 119.5° |
| N7 | C8 | C26 | 115.5° | 120.2° |
| C9 | C8 | C26 | 127.9° | 120.3° |
| C8 | C26 | C27 | 112.5° | 109.5° |
| C8 | C26 | H261 | 111.1° | 109.4° |
| C8 | C26 | H262 | 111.1° | 109.5° |
| C11 | C10 | H101 | 108.5° | 109.4° |
| C11 | C10 | H102 | 108.5° | 109.5° |
| C10 | C11 | C12 | 117.3° | 119.9° |
| C10 | C11 | C16 | 123.2° | 119.9° |
| H101 | C10 | H102 | 101.5° | 109.5° |
| C12 | C11 | C16 | 118.5° | 120.1° |
| C11 | C12 | C13 | 121.5° | 120.0° |
| C11 | C12 | H12 | 119.8° | 120.0° |
| C11 | C16 | C15 | 120.4° | 120.1° |
| C11 | C16 | H16 | 120.0° | 120.0° |
| C13 | C12 | H12 | 118.7° | 120.0° |
| C12 | C13 | C14 | 119.4° | 119.9° |
| C12 | C13 | H13 | 120.4° | 120.0° |
| C14 | C13 | H13 | 120.2° | 120.1° |
| C13 | C14 | C15 | 121.0° | 119.9° |
| C13 | C14 | O17 | 119.1° | 120.0° |
| C15 | C14 | O17 | 119.8° | 120.1° |
| C14 | C15 | C16 | 119.2° | 119.9° |
| C14 | C15 | H15 | 120.4° | 120.0° |
| C14 | O17 | H17 | 119.1° | 106.8° |
| C16 | C15 | H15 | 120.4° | 120.1° |
| C15 | C16 | H16 | 119.6° | 119.9° |
| C20 | C19 | C24 | 118.2° | 119.9° |
| C19 | C20 | C21 | 121.8° | 119.9° |
| C19 | C20 | H20 | 120.1° | 120.0° |
| C19 | C24 | C23 | 120.6° | 120.0° |
| C19 | C24 | H24 | 119.9° | 120.0° |
| C21 | C20 | H20 | 118.1° | 120.0° |
| C20 | C21 | C22 | 119.2° | 120.1° |
| C20 | C21 | H21 | 119.9° | 119.9° |
| C22 | C21 | H21 | 120.9° | 120.0° |
| C21 | C22 | C23 | 121.3° | 120.1° |
| C21 | C22 | O25 | 118.8° | 120.0° |
| C23 | C22 | O25 | 119.9° | 119.9° |
| C22 | C23 | C24 | 119.0° | 120.0° |
| C22 | C23 | H23 | 120.3° | 120.0° |
| C22 | O25 | H25 | 118.7° | 106.8° |
| C24 | C23 | H23 | 120.7° | 120.0° |
| C23 | C24 | H24 | 119.6° | 120.0° |
| C27 | C26 | H261 | 111.1° | 109.5° |
| C27 | C26 | H262 | 111.0° | 109.5° |
| C26 | C27 | C28 | 120.2° | 120.0° |
| C26 | C27 | C32 | 121.2° | 120.0° |
| H261 | C26 | H262 | 99.3° | 109.5° |
| C28 | C27 | C32 | 118.6° | 120.0° |
| C27 | C28 | C29 | 121.1° | 120.0° |
| C27 | C28 | H28 | 119.8° | 120.1° |
| C27 | C32 | C31 | 120.6° | 120.0° |
| C27 | C32 | H32 | 119.6° | 120.0° |
| C29 | C28 | H28 | 119.1° | 119.9° |
| C28 | C29 | C30 | 120.1° | 120.0° |
| C28 | C29 | H29 | 120.1° | 120.0° |
| C30 | C29 | H29 | 119.9° | 120.1° |
| C29 | C30 | C31 | 119.9° | 120.0° |
| C29 | C30 | H30 | 119.8° | 119.9° |
| C31 | C30 | H30 | 120.3° | 120.1° |
| C30 | C31 | C32 | 119.8° | 120.1° |
| C30 | C31 | H31 | 119.8° | 120.0° |
| C32 | C31 | H31 | 120.3° | 120.0° |
| C31 | C32 | H32 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C10 | 126.2° | 118.7° |
| N1 | C2 | C3 | O33 | 121.6° | 118.6° |
| N1 | C2 | C10 | O33 | 109.2° | 122.6° |
| N1 | C2 | C3 | N4 | 0.4° | 0.2° |
| N1 | C2 | C3 | O18 | 179.9° | 180.0° |
| C2 | N1 | C9 | N4 | 0.2° | 0.0° |
| C2 | N1 | C9 | C8 | 179.5° | 180.0° |
| N1 | C2 | C10 | C11 | 177.3° | 63.3° |
| N1 | C2 | C10 | H101 | 52.1° | 56.7° |
| N1 | C2 | C10 | H102 | 57.4° | 176.7° |
| N1 | C2 | O33 | H33 | 180.0° | 57.4° |
| C9 | N1 | C2 | C3 | 0.4° | 0.1° |
| C9 | N1 | C2 | C10 | 139.6° | 118.7° |
| C9 | N1 | C2 | O33 | 123.7° | 118.8° |
| N1 | C9 | N4 | C3 | 0.1° | 0.1° |
| N1 | C9 | N4 | C5 | 179.8° | 180.0° |
| N1 | C9 | N4 | C8 | 179.7° | 180.0° |
| N1 | C9 | C8 | N7 | 179.5° | 180.0° |
| N1 | C9 | C8 | C26 | 0.3° | 0.0° |
| C3 | C2 | C10 | O33 | 121.1° | 122.7° |
| C2 | C3 | N4 | O18 | 179.7° | 179.8° |
| C2 | C3 | N4 | C5 | 179.6° | 180.0° |
| C2 | C3 | N4 | C9 | 0.3° | 0.2° |
| C3 | C2 | C10 | C11 | 47.6° | 178.0° |
| C3 | C2 | C10 | H101 | 77.7° | 58.1° |
| C3 | C2 | C10 | H102 | 172.9° | 62.0° |
| C3 | C2 | O33 | H33 | 56.6° | 57.3° |
| C10 | C2 | C3 | N4 | 126.6° | 118.6° |
| C10 | C2 | C3 | O18 | 53.7° | 61.2° |
| C2 | C10 | C11 | H101 | 125.3° | 120.0° |
| C2 | C10 | C11 | H102 | 125.3° | 120.0° |
| C2 | C10 | H101 | H102 | 114.2° | 120.0° |
| C2 | C10 | C11 | C12 | 96.1° | 90.0° |
| C2 | C10 | C11 | C16 | 72.3° | 89.9° |
| C10 | C2 | O33 | H33 | 76.2° | 180.0° |
| O33 | C2 | C3 | N4 | 121.2° | 118.8° |
| O33 | C2 | C3 | O18 | 58.4° | 61.4° |
| O33 | C2 | C10 | C11 | 73.5° | 59.3° |
| O33 | C2 | C10 | H101 | 161.3° | 179.3° |
| O33 | C2 | C10 | H102 | 51.8° | 60.7° |
| C3 | N4 | C5 | C9 | 179.8° | 179.9° |
| C3 | N4 | C5 | C6 | 179.5° | 179.9° |
| C3 | N4 | C5 | H5 | 0.5° | 0.2° |
| C3 | N4 | C9 | C8 | 179.8° | 179.9° |
| O18 | C3 | N4 | C5 | 0.2° | 0.2° |
| O18 | C3 | N4 | C9 | 180.0° | 180.0° |
| N4 | C5 | C6 | H5 | 179.9° | 180.0° |
| N4 | C5 | C6 | N7 | 0.3° | 0.1° |
| N4 | C5 | C6 | C19 | 178.4° | 180.0° |
| C5 | N4 | C9 | C8 | 0.1° | 0.0° |
| C9 | N4 | C5 | C6 | 0.3° | 0.0° |
| C9 | N4 | C5 | H5 | 179.6° | 180.0° |
| N4 | C9 | C8 | N7 | 0.1° | 0.0° |
| N4 | C9 | C8 | C26 | 179.9° | 179.9° |
| C5 | C6 | N7 | C19 | 178.7° | 180.0° |
| C5 | C6 | N7 | C8 | 0.2° | 0.1° |
| C5 | C6 | C19 | C20 | 27.6° | 140.3° |
| C5 | C6 | C19 | C24 | 153.6° | 40.0° |
| H5 | C5 | C6 | N7 | 179.6° | 179.9° |
| H5 | C5 | C6 | C19 | 1.7° | 0.0° |
| C6 | N7 | C8 | C9 | 0.1° | 0.0° |
| C6 | N7 | C8 | C26 | 179.9° | 180.0° |
| N7 | C6 | C19 | C20 | 151.2° | 39.7° |
| N7 | C6 | C19 | C24 | 27.7° | 140.0° |
| C19 | C6 | N7 | C8 | 178.6° | 180.0° |
| C6 | C19 | C20 | C24 | 178.8° | 179.7° |
| C6 | C19 | C20 | C21 | 178.7° | 180.0° |
| C6 | C19 | C20 | H20 | 1.3° | 0.1° |
| C6 | C19 | C24 | C23 | 178.9° | 179.8° |
| C6 | C19 | C24 | H24 | 1.2° | 0.3° |
| N7 | C8 | C9 | C26 | 179.8° | 180.0° |
| N7 | C8 | C26 | C27 | 77.1° | 0.0° |
| N7 | C8 | C26 | H261 | 48.1° | 120.0° |
| N7 | C8 | C26 | H262 | 157.7° | 120.0° |
| C9 | C8 | C26 | C27 | 103.1° | 180.0° |
| C9 | C8 | C26 | H261 | 131.6° | 60.0° |
| C9 | C8 | C26 | H262 | 22.1° | 60.0° |
| C8 | C26 | C27 | H261 | 125.3° | 119.9° |
| C8 | C26 | C27 | H262 | 125.3° | 120.1° |
| C8 | C26 | H261 | H262 | 117.0° | 120.0° |
| C8 | C26 | C27 | C28 | 105.1° | 90.0° |
| C8 | C26 | C27 | C32 | 75.0° | 90.3° |
| C11 | C10 | H101 | H102 | 114.1° | 120.0° |
| C10 | C11 | C12 | C16 | 169.0° | 180.0° |
| C10 | C11 | C12 | C13 | 168.8° | 180.0° |
| C10 | C11 | C12 | H12 | 11.2° | 0.0° |
| C10 | C11 | C16 | C15 | 168.1° | 179.7° |
| C10 | C11 | C16 | H16 | 12.0° | 0.0° |
| H101 | C10 | C11 | C12 | 138.6° | 150.0° |
| H101 | C10 | C11 | C16 | 53.0° | 30.0° |
| H102 | C10 | C11 | C12 | 29.2° | 30.0° |
| H102 | C10 | C11 | C16 | 162.4° | 150.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | C16 | C15 | 0.2° | 0.3° |
| C12 | C11 | C16 | H16 | 179.7° | 180.0° |
| C16 | C11 | C12 | C13 | 0.1° | 0.0° |
| C16 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.6° |
| C11 | C16 | C15 | H16 | 179.9° | 179.7° |
| C11 | C16 | C15 | H15 | 179.9° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.3° |
| C12 | C13 | C14 | O17 | 179.8° | 180.0° |
| H12 | C12 | C13 | C14 | 180.0° | 180.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| C13 | C14 | C15 | O17 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 0.1° | 0.6° |
| C13 | C14 | C15 | H15 | 179.9° | 179.9° |
| C13 | C14 | O17 | H17 | 179.9° | 90.0° |
| H13 | C13 | C14 | C15 | 179.8° | 179.7° |
| H13 | C13 | C14 | O17 | 0.2° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.4° |
| C14 | C15 | C16 | H16 | 179.8° | 179.7° |
| C15 | C14 | O17 | H17 | 0.1° | 90.3° |
| O17 | C14 | C15 | C16 | 179.9° | 179.7° |
| O17 | C14 | C15 | H15 | 0.1° | 0.3° |
| H15 | C15 | C16 | H16 | 0.1° | 0.3° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | H21 | 180.0° | 179.9° |
| C20 | C19 | C24 | C23 | 0.0° | 0.6° |
| C20 | C19 | C24 | H24 | 180.0° | 179.9° |
| C24 | C19 | C20 | C21 | 0.1° | 0.3° |
| C24 | C19 | C20 | H20 | 179.9° | 179.8° |
| C19 | C24 | C23 | C22 | 0.2° | 0.5° |
| C19 | C24 | C23 | H24 | 180.0° | 179.5° |
| C19 | C24 | C23 | H23 | 179.8° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.2° | 0.1° |
| C20 | C21 | C22 | O25 | 179.7° | 180.0° |
| H20 | C20 | C21 | C22 | 180.0° | 179.9° |
| H20 | C20 | C21 | H21 | 0.0° | 0.0° |
| C21 | C22 | C23 | O25 | 179.8° | 179.9° |
| C21 | C22 | C23 | C24 | 0.3° | 0.1° |
| C21 | C22 | C23 | H23 | 179.7° | 180.0° |
| C21 | C22 | O25 | H25 | 180.0° | 89.9° |
| H21 | C21 | C22 | C23 | 179.8° | 180.0° |
| H21 | C21 | C22 | O25 | 0.4° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 179.8° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| C23 | C22 | O25 | H25 | 0.2° | 90.0° |
| O25 | C22 | C23 | C24 | 179.5° | 179.7° |
| O25 | C22 | C23 | H23 | 0.4° | 0.1° |
| H23 | C23 | C24 | H24 | 0.1° | 0.2° |
| C27 | C26 | H261 | H262 | 116.9° | 120.0° |
| C26 | C27 | C28 | C32 | 179.9° | 179.6° |
| C26 | C27 | C28 | C29 | 179.9° | 180.0° |
| C26 | C27 | C28 | H28 | 0.1° | 0.1° |
| C26 | C27 | C32 | C31 | 179.9° | 179.8° |
| C26 | C27 | C32 | H32 | 0.1° | 0.3° |
| H261 | C26 | C27 | C28 | 129.6° | 29.9° |
| H261 | C26 | C27 | C32 | 50.2° | 149.7° |
| H262 | C26 | C27 | C28 | 20.2° | 149.9° |
| H262 | C26 | C27 | C32 | 159.7° | 29.7° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.0° | 0.1° |
| C27 | C28 | C29 | H29 | 180.0° | 179.9° |
| C28 | C27 | C32 | C31 | 0.0° | 0.5° |
| C28 | C27 | C32 | H32 | 180.0° | 179.9° |
| C32 | C27 | C28 | C29 | 0.0° | 0.3° |
| C32 | C27 | C28 | H28 | 179.9° | 179.7° |
| C27 | C32 | C31 | C30 | 0.0° | 0.5° |
| C27 | C32 | C31 | H32 | 180.0° | 179.5° |
| C27 | C32 | C31 | H31 | 180.0° | 179.7° |
| C28 | C29 | C30 | H29 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.0° | 0.0° |
| C28 | C29 | C30 | H30 | 180.0° | 179.9° |
| H28 | C28 | C29 | C30 | 180.0° | 180.0° |
| H28 | C28 | C29 | H29 | 0.1° | 0.0° |
| C29 | C30 | C31 | H30 | 180.0° | 179.9° |
| C29 | C30 | C31 | C32 | 0.0° | 0.2° |
| C29 | C30 | C31 | H31 | 180.0° | 180.0° |
| H29 | C29 | C30 | C31 | 180.0° | 180.0° |
| H29 | C29 | C30 | H30 | 0.0° | 0.1° |
| C30 | C31 | C32 | H31 | 180.0° | 179.8° |
| C30 | C31 | C32 | H32 | 180.0° | 180.0° |
| H30 | C30 | C31 | C32 | 180.0° | 179.9° |
| H30 | C30 | C31 | H31 | 0.1° | 0.0° |
| H31 | C31 | C32 | H32 | 0.0° | 0.1° |
