CEI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O33 | C2 | doub | 1.21Å | 1.21Å | |
| C2 | C10 | sing | 1.51Å | 1.51Å | |
| C2 | N1 | sing | 1.35Å | 1.33Å | |
| C10 | C11 | sing | 1.51Å | 1.54Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | O17 | sing | 1.36Å | 1.44Å | |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| N1 | C9 | sing | 1.39Å | 1.46Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C9 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C8 | C26 | sing | 1.51Å | 1.53Å | |
| C8 | N7 | sing | 1.32Å | 1.35Å | Aromatic |
| C26 | C27 | sing | 1.51Å | 1.51Å | |
| C26 | H261 | sing | 1.09Å | 1.12Å | |
| C26 | H262 | sing | 1.09Å | 1.12Å | |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | C30 | doub | 1.38Å | 1.40Å | 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 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C19 | sing | 1.48Å | 1.42Å | Aromatic |
| C5 | N4 | doub | 1.32Å | 1.32Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | O25 | sing | 1.36Å | 1.42Å | |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| O25 | H25 | sing | 0.97Å | 0.95Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | H24 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O33 | C2 | C10 | 120.3° | 120.0° |
| O33 | C2 | N1 | 121.1° | 120.0° |
| C10 | C2 | N1 | 118.6° | 120.0° |
| C2 | C10 | C11 | 99.2° | 109.5° |
| C2 | C10 | H101 | 116.2° | 109.5° |
| C2 | C10 | H102 | 116.2° | 109.5° |
| C2 | N1 | C9 | 123.4° | 120.0° |
| C2 | N1 | HN1 | 113.1° | 120.0° |
| C11 | C10 | H101 | 116.2° | 109.5° |
| C11 | C10 | H102 | 116.2° | 109.5° |
| C10 | C11 | C12 | 120.5° | 119.9° |
| C10 | C11 | C16 | 119.5° | 120.0° |
| H101 | C10 | H102 | 94.3° | 109.5° |
| C12 | C11 | C16 | 119.9° | 120.1° |
| C11 | C12 | C13 | 120.0° | 120.1° |
| C11 | C12 | H12 | 119.0° | 120.0° |
| C11 | C16 | C15 | 120.4° | 120.0° |
| C11 | C16 | H16 | 119.7° | 120.0° |
| C13 | C12 | H12 | 121.0° | 119.9° |
| C12 | C13 | C14 | 119.8° | 119.9° |
| C12 | C13 | H13 | 120.5° | 120.0° |
| C14 | C13 | H13 | 119.7° | 120.0° |
| C13 | C14 | O17 | 120.5° | 120.0° |
| C13 | C14 | C15 | 119.8° | 119.9° |
| O17 | C14 | C15 | 119.8° | 120.1° |
| C14 | O17 | H17 | 120.4° | 106.8° |
| C14 | C15 | C16 | 120.1° | 120.0° |
| C14 | C15 | H15 | 119.6° | 120.0° |
| C16 | C15 | H15 | 120.3° | 120.0° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| C9 | N1 | HN1 | 123.5° | 120.0° |
| N1 | C9 | C8 | 122.7° | 119.9° |
| N1 | C9 | N4 | 117.7° | 120.0° |
| C8 | C9 | N4 | 119.6° | 120.1° |
| C9 | C8 | C26 | 121.3° | 120.0° |
| C9 | C8 | N7 | 118.9° | 120.0° |
| C9 | N4 | C5 | 121.0° | 120.0° |
| C26 | C8 | N7 | 119.8° | 120.0° |
| C8 | C26 | C27 | 113.5° | 109.5° |
| C8 | C26 | H261 | 110.7° | 109.4° |
| C8 | C26 | H262 | 110.7° | 109.5° |
| C8 | N7 | C6 | 120.1° | 120.0° |
| C27 | C26 | H261 | 110.7° | 109.5° |
| C27 | C26 | H262 | 110.7° | 109.5° |
| C26 | C27 | C28 | 119.9° | 120.0° |
| C26 | C27 | C32 | 120.2° | 120.0° |
| H261 | C26 | H262 | 99.6° | 109.5° |
| C28 | C27 | C32 | 119.9° | 120.0° |
| C27 | C28 | C29 | 120.0° | 120.0° |
| C27 | C28 | H28 | 119.5° | 120.0° |
| C27 | C32 | C31 | 120.1° | 120.0° |
| C27 | C32 | H32 | 120.0° | 120.1° |
| C29 | C28 | H28 | 120.5° | 119.9° |
| C28 | C29 | C30 | 120.0° | 119.9° |
| C28 | C29 | H29 | 120.3° | 120.0° |
| C30 | C29 | H29 | 119.7° | 120.1° |
| C29 | C30 | C31 | 120.1° | 120.0° |
| C29 | C30 | H30 | 120.0° | 120.0° |
| C31 | C30 | H30 | 119.9° | 120.0° |
| C30 | C31 | C32 | 119.9° | 120.0° |
| C30 | C31 | H31 | 119.9° | 120.0° |
| C32 | C31 | H31 | 120.2° | 120.0° |
| C31 | C32 | H32 | 119.9° | 119.9° |
| N7 | C6 | C5 | 120.1° | 119.9° |
| N7 | C6 | C19 | 120.6° | 120.1° |
| C5 | C6 | C19 | 119.3° | 120.1° |
| C6 | C5 | N4 | 120.4° | 120.0° |
| C6 | C5 | H5 | 122.4° | 119.9° |
| C6 | C19 | C20 | 120.2° | 120.1° |
| C6 | C19 | C24 | 120.1° | 120.1° |
| N4 | C5 | H5 | 117.2° | 120.0° |
| C20 | C19 | C24 | 119.7° | 119.8° |
| C19 | C20 | C21 | 119.9° | 119.9° |
| C19 | C20 | H20 | 120.0° | 120.0° |
| C19 | C24 | C23 | 120.1° | 119.9° |
| C19 | C24 | H24 | 120.3° | 120.0° |
| C21 | C20 | H20 | 120.1° | 120.1° |
| C20 | C21 | C22 | 120.1° | 120.1° |
| C20 | C21 | H21 | 120.4° | 120.0° |
| C22 | C21 | H21 | 119.4° | 120.0° |
| C21 | C22 | O25 | 119.9° | 119.9° |
| C21 | C22 | C23 | 120.1° | 120.1° |
| O25 | C22 | C23 | 120.0° | 119.9° |
| C22 | O25 | H25 | 119.9° | 106.8° |
| C22 | C23 | C24 | 120.0° | 120.1° |
| C22 | C23 | H23 | 120.3° | 120.0° |
| C24 | C23 | H23 | 119.7° | 119.9° |
| C23 | C24 | H24 | 119.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O33 | C2 | C10 | N1 | 179.6° | 179.9° |
| O33 | C2 | C10 | C11 | 100.6° | 0.1° |
| O33 | C2 | C10 | H101 | 24.7° | 120.1° |
| O33 | C2 | C10 | H102 | 134.2° | 119.9° |
| O33 | C2 | N1 | C9 | 10.0° | 0.1° |
| O33 | C2 | N1 | HN1 | 170.0° | 180.0° |
| C2 | C10 | C11 | H101 | 125.3° | 120.0° |
| C2 | C10 | C11 | H102 | 125.3° | 120.0° |
| C2 | C10 | H101 | H102 | 122.0° | 120.0° |
| C2 | C10 | C11 | C12 | 97.7° | 90.0° |
| C2 | C10 | C11 | C16 | 78.7° | 90.0° |
| C10 | C2 | N1 | C9 | 170.5° | 180.0° |
| C10 | C2 | N1 | HN1 | 9.5° | 0.1° |
| N1 | C2 | C10 | C11 | 79.8° | 180.0° |
| N1 | C2 | C10 | H101 | 154.9° | 60.0° |
| N1 | C2 | C10 | H102 | 45.4° | 60.0° |
| C2 | N1 | C9 | HN1 | 180.0° | 179.9° |
| C2 | N1 | C9 | C8 | 71.1° | 179.8° |
| C2 | N1 | C9 | N4 | 113.0° | 0.0° |
| C11 | C10 | H101 | H102 | 121.9° | 120.0° |
| C10 | C11 | C12 | C16 | 176.4° | 180.0° |
| C10 | C11 | C12 | C13 | 178.8° | 179.7° |
| C10 | C11 | C12 | H12 | 1.2° | 0.0° |
| C10 | C11 | C16 | C15 | 178.7° | 180.0° |
| C10 | C11 | C16 | H16 | 1.3° | 0.0° |
| H101 | C10 | C11 | C12 | 137.0° | 150.0° |
| H101 | C10 | C11 | C16 | 46.5° | 30.0° |
| H102 | C10 | C11 | C12 | 27.5° | 30.0° |
| H102 | C10 | C11 | C16 | 156.0° | 150.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 1.5° | 0.5° |
| C11 | C12 | C13 | H13 | 178.5° | 180.0° |
| C12 | C11 | C16 | C15 | 2.3° | 0.0° |
| C12 | C11 | C16 | H16 | 177.7° | 180.0° |
| C16 | C11 | C12 | C13 | 2.4° | 0.3° |
| C16 | C11 | C12 | H12 | 177.6° | 180.0° |
| C11 | C16 | C15 | C14 | 1.2° | 0.0° |
| C11 | C16 | C15 | H16 | 180.0° | 180.0° |
| C11 | C16 | C15 | H15 | 178.8° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.5° |
| C12 | C13 | C14 | O17 | 179.7° | 179.7° |
| C12 | C13 | C14 | C15 | 0.5° | 0.5° |
| H12 | C12 | C13 | C14 | 178.5° | 179.8° |
| H12 | C12 | C13 | H13 | 1.5° | 0.3° |
| C13 | C14 | O17 | C15 | 179.9° | 179.8° |
| C13 | C14 | O17 | H17 | 180.0° | 90.2° |
| C13 | C14 | C15 | C16 | 0.3° | 0.3° |
| C13 | C14 | C15 | H15 | 179.7° | 179.8° |
| H13 | C13 | C14 | O17 | 0.4° | 0.2° |
| H13 | C13 | C14 | C15 | 179.5° | 180.0° |
| O17 | C14 | C15 | C16 | 179.8° | 180.0° |
| O17 | C14 | C15 | H15 | 0.2° | 0.0° |
| C15 | C14 | O17 | H17 | 0.1° | 90.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | H16 | 178.8° | 180.0° |
| H15 | C15 | C16 | H16 | 1.2° | 0.0° |
| N1 | C9 | C8 | N4 | 175.9° | 179.7° |
| N1 | C9 | C8 | C26 | 3.9° | 0.3° |
| N1 | C9 | C8 | N7 | 177.9° | 179.7° |
| N1 | C9 | N4 | C5 | 176.9° | 179.9° |
| HN1 | N1 | C9 | C8 | 108.9° | 0.3° |
| HN1 | N1 | C9 | N4 | 67.0° | 180.0° |
| C9 | C8 | C26 | N7 | 178.2° | 179.5° |
| C9 | C8 | C26 | C27 | 102.0° | 90.6° |
| C9 | C8 | C26 | H261 | 23.3° | 149.5° |
| C9 | C8 | C26 | H262 | 132.7° | 29.4° |
| C9 | C8 | N7 | C6 | 1.8° | 0.5° |
| C8 | C9 | N4 | C5 | 0.8° | 0.3° |
| N4 | C9 | C8 | C26 | 179.8° | 180.0° |
| N4 | C9 | C8 | N7 | 2.0° | 0.5° |
| C9 | N4 | C5 | C6 | 0.6° | 0.1° |
| C9 | N4 | C5 | H5 | 179.4° | 180.0° |
| C8 | C26 | C27 | H261 | 125.3° | 119.9° |
| C8 | C26 | C27 | H262 | 125.2° | 120.0° |
| C8 | C26 | H261 | H262 | 116.6° | 120.0° |
| C8 | C26 | C27 | C28 | 126.1° | 90.2° |
| C8 | C26 | C27 | C32 | 54.8° | 90.0° |
| C26 | C8 | N7 | C6 | 180.0° | 180.0° |
| N7 | C8 | C26 | C27 | 79.8° | 90.0° |
| N7 | C8 | C26 | H261 | 154.9° | 30.0° |
| N7 | C8 | C26 | H262 | 45.5° | 150.0° |
| C8 | N7 | C6 | C5 | 0.4° | 0.3° |
| C8 | N7 | C6 | C19 | 178.3° | 179.7° |
| C27 | C26 | H261 | H262 | 116.6° | 120.0° |
| C26 | C27 | C28 | C32 | 179.1° | 179.7° |
| C26 | C27 | C28 | C29 | 180.0° | 179.8° |
| C26 | C27 | C28 | H28 | 0.0° | 0.2° |
| C26 | C27 | C32 | C31 | 179.9° | 180.0° |
| C26 | C27 | C32 | H32 | 0.0° | 0.1° |
| H261 | C26 | C27 | C28 | 0.8° | 29.7° |
| H261 | C26 | C27 | C32 | 179.9° | 150.0° |
| H262 | C26 | C27 | C28 | 108.7° | 149.7° |
| H262 | C26 | C27 | C32 | 70.4° | 30.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.6° |
| C27 | C28 | C29 | C30 | 0.3° | 0.4° |
| C27 | C28 | C29 | H29 | 179.7° | 179.7° |
| C28 | C27 | C32 | C31 | 1.0° | 0.3° |
| C28 | C27 | C32 | H32 | 179.1° | 179.8° |
| C32 | C27 | C28 | C29 | 0.9° | 0.5° |
| C32 | C27 | C28 | H28 | 179.1° | 179.9° |
| C27 | C32 | C31 | C30 | 0.5° | 0.0° |
| C27 | C32 | C31 | H32 | 180.0° | 179.9° |
| C27 | C32 | C31 | H31 | 179.5° | 179.9° |
| C28 | C29 | C30 | H29 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 0.2° | 0.1° |
| C28 | C29 | C30 | H30 | 179.8° | 179.9° |
| H28 | C28 | C29 | C30 | 179.7° | 180.0° |
| H28 | C28 | C29 | H29 | 0.3° | 0.1° |
| C29 | C30 | C31 | H30 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.1° | 0.1° |
| C29 | C30 | C31 | H31 | 179.9° | 180.0° |
| H29 | C29 | C30 | C31 | 179.9° | 180.0° |
| H29 | C29 | C30 | H30 | 0.1° | 0.0° |
| C30 | C31 | C32 | H31 | 180.0° | 179.9° |
| C30 | C31 | C32 | H32 | 179.6° | 179.9° |
| H30 | C30 | C31 | C32 | 179.9° | 179.9° |
| H30 | C30 | C31 | H31 | 0.1° | 0.0° |
| H31 | C31 | C32 | H32 | 0.4° | 0.0° |
| N7 | C6 | C5 | C19 | 178.7° | 180.0° |
| N7 | C6 | C5 | N4 | 0.9° | 0.1° |
| N7 | C6 | C5 | H5 | 179.1° | 180.0° |
| N7 | C6 | C19 | C20 | 34.7° | 140.0° |
| N7 | C6 | C19 | C24 | 148.0° | 39.7° |
| C6 | C5 | N4 | H5 | 180.0° | 179.9° |
| C5 | C6 | C19 | C20 | 144.0° | 40.0° |
| C5 | C6 | C19 | C24 | 33.2° | 140.2° |
| C19 | C6 | C5 | N4 | 179.6° | 180.0° |
| C19 | C6 | C5 | H5 | 0.4° | 0.1° |
| C6 | C19 | C20 | C24 | 177.3° | 179.7° |
| C6 | C19 | C20 | C21 | 178.7° | 180.0° |
| C6 | C19 | C20 | H20 | 1.3° | 0.1° |
| C6 | C19 | C24 | C23 | 179.8° | 179.8° |
| C6 | C19 | C24 | H24 | 0.2° | 0.2° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.3° | 0.0° |
| C19 | C20 | C21 | H21 | 179.7° | 180.0° |
| C20 | C19 | C24 | C23 | 2.6° | 0.5° |
| C20 | C19 | C24 | H24 | 177.4° | 179.9° |
| C24 | C19 | C20 | C21 | 1.4° | 0.3° |
| C24 | C19 | C20 | H20 | 178.5° | 179.8° |
| C19 | C24 | C23 | C22 | 2.5° | 0.5° |
| C19 | C24 | C23 | H24 | 180.0° | 179.6° |
| C19 | C24 | C23 | H23 | 177.5° | 179.8° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | O25 | 179.1° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| H20 | C20 | C21 | C22 | 179.7° | 179.9° |
| H20 | C20 | C21 | H21 | 0.3° | 0.1° |
| C21 | C22 | O25 | C23 | 178.9° | 180.0° |
| C21 | C22 | O25 | H25 | 180.0° | 90.0° |
| C21 | C22 | C23 | C24 | 1.4° | 0.2° |
| C21 | C22 | C23 | H23 | 178.7° | 180.0° |
| H21 | C21 | C22 | O25 | 0.9° | 0.0° |
| H21 | C21 | C22 | C23 | 179.8° | 180.0° |
| O25 | C22 | C23 | C24 | 179.8° | 179.8° |
| O25 | C22 | C23 | H23 | 0.2° | 0.0° |
| C23 | C22 | O25 | H25 | 1.1° | 90.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.8° |
| C22 | C23 | C24 | H24 | 177.5° | 180.0° |
| H23 | C23 | C24 | H24 | 2.5° | 0.2° |
