3ET
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C34 | O35 | doub | 1.21Å | 1.22Å | |
| O33 | C34 | sing | 1.34Å | 1.46Å | |
| C34 | C36 | sing | 1.51Å | 1.50Å | |
| C38 | C36 | sing | 1.53Å | 1.52Å | |
| C36 | N37 | sing | 1.47Å | 1.45Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C38 | O39 | sing | 1.43Å | 1.43Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H38A | sing | 1.09Å | 1.10Å | |
| O39 | HO39 | sing | 0.97Å | 0.95Å | |
| N37 | HN37 | sing | 1.01Å | 1.00Å | |
| N37 | HN3A | sing | 1.01Å | 1.00Å | |
| C32 | O33 | sing | 1.45Å | 1.43Å | |
| C22 | C32 | sing | 1.53Å | 1.53Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| N1 | C22 | sing | 1.47Å | 1.45Å | |
| C22 | C25 | sing | 1.51Å | 1.50Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| N1 | HN1A | sing | 1.01Å | 1.00Å | |
| C25 | O15 | sing | 1.34Å | 1.46Å | |
| C25 | O10 | doub | 1.21Å | 1.22Å | |
| O15 | C30 | sing | 1.45Å | 1.43Å | |
| C30 | C24 | sing | 1.53Å | 1.54Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| N3 | C24 | sing | 1.47Å | 1.46Å | |
| C24 | C27 | sing | 1.51Å | 1.50Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C27 | O14 | doub | 1.21Å | 1.25Å | |
| C27 | O12 | sing | 1.34Å | 1.25Å | |
| O12 | HO12 | sing | 0.97Å | 0.95Å | |
| C21 | N3 | sing | 1.35Å | 1.33Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C18 | C21 | sing | 1.48Å | 1.49Å | |
| O9 | C21 | doub | 1.22Å | 1.22Å | |
| C15 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.36Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C9 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | O6 | sing | 1.36Å | 1.36Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C12 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O35 | C34 | O33 | 119.5° | 120.0° |
| O35 | C34 | C36 | 120.5° | 120.0° |
| O33 | C34 | C36 | 120.0° | 120.0° |
| C34 | O33 | C32 | 120.2° | 117.0° |
| C34 | C36 | C38 | 110.5° | 109.5° |
| C34 | C36 | N37 | 109.3° | 109.4° |
| C34 | C36 | H36 | 108.8° | 109.5° |
| C38 | C36 | N37 | 109.1° | 109.5° |
| C38 | C36 | H36 | 109.0° | 109.5° |
| C36 | C38 | O39 | 109.7° | 109.4° |
| C36 | C38 | H38 | 109.4° | 109.5° |
| C36 | C38 | H38A | 109.4° | 109.5° |
| N37 | C36 | H36 | 110.1° | 109.5° |
| C36 | N37 | HN37 | 109.5° | 111.0° |
| C36 | N37 | HN3A | 109.5° | 111.1° |
| O39 | C38 | H38 | 109.4° | 109.5° |
| O39 | C38 | H38A | 109.4° | 109.5° |
| C38 | O39 | HO39 | 109.5° | 114.0° |
| H38 | C38 | H38A | 109.6° | 109.5° |
| HN37 | N37 | HN3A | 109.5° | 111.0° |
| O33 | C32 | C22 | 110.6° | 109.5° |
| O33 | C32 | H32 | 109.1° | 109.4° |
| O33 | C32 | H32A | 108.9° | 109.5° |
| C22 | C32 | H32 | 109.1° | 109.5° |
| C22 | C32 | H32A | 108.8° | 109.5° |
| C32 | C22 | N1 | 108.9° | 109.5° |
| C32 | C22 | C25 | 109.4° | 109.5° |
| C32 | C22 | H22 | 110.2° | 109.4° |
| H32 | C32 | H32A | 110.3° | 109.5° |
| N1 | C22 | C25 | 110.3° | 109.5° |
| N1 | C22 | H22 | 109.2° | 109.5° |
| C22 | N1 | HN1 | 109.5° | 111.0° |
| C22 | N1 | HN1A | 109.5° | 111.0° |
| C25 | C22 | H22 | 108.8° | 109.5° |
| C22 | C25 | O15 | 121.0° | 120.0° |
| C22 | C25 | O10 | 119.0° | 120.0° |
| HN1 | N1 | HN1A | 109.4° | 111.0° |
| O15 | C25 | O10 | 120.0° | 120.0° |
| C25 | O15 | C30 | 122.6° | 117.0° |
| O15 | C30 | C24 | 111.1° | 109.5° |
| O15 | C30 | H30 | 109.0° | 109.5° |
| O15 | C30 | H30A | 108.6° | 109.5° |
| C24 | C30 | H30 | 108.9° | 109.5° |
| C24 | C30 | H30A | 108.6° | 109.4° |
| C30 | C24 | N3 | 107.1° | 109.4° |
| C30 | C24 | C27 | 113.6° | 109.5° |
| C30 | C24 | H24 | 108.9° | 109.5° |
| H30 | C30 | H30A | 110.7° | 109.4° |
| N3 | C24 | C27 | 111.3° | 109.5° |
| N3 | C24 | H24 | 111.4° | 109.4° |
| C24 | N3 | C21 | 125.1° | 120.0° |
| C24 | N3 | HN3 | 117.5° | 120.0° |
| C27 | C24 | H24 | 104.6° | 109.5° |
| C24 | C27 | O14 | 119.1° | 119.9° |
| C24 | C27 | O12 | 118.2° | 120.0° |
| O14 | C27 | O12 | 122.7° | 120.0° |
| C27 | O12 | HO12 | 109.5° | 117.0° |
| C21 | N3 | HN3 | 117.4° | 120.0° |
| N3 | C21 | C18 | 118.2° | 120.0° |
| N3 | C21 | O9 | 123.7° | 120.0° |
| C18 | C21 | O9 | 118.1° | 120.0° |
| C21 | C18 | C15 | 118.7° | 120.1° |
| C21 | C18 | C3 | 120.8° | 120.2° |
| C15 | C18 | C3 | 120.4° | 119.7° |
| C18 | C15 | C12 | 119.9° | 120.0° |
| C18 | C15 | H15 | 120.0° | 120.0° |
| C18 | C3 | C6 | 119.8° | 119.7° |
| C18 | C3 | O3 | 121.2° | 120.2° |
| C6 | C3 | O3 | 119.0° | 120.2° |
| C3 | C6 | C9 | 120.2° | 120.0° |
| C3 | C6 | O6 | 118.7° | 120.0° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C9 | C6 | O6 | 121.1° | 120.0° |
| C6 | C9 | C12 | 120.1° | 120.3° |
| C6 | C9 | H9 | 119.9° | 119.8° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C12 | C9 | H9 | 120.0° | 119.8° |
| C9 | C12 | C15 | 119.6° | 120.4° |
| C9 | C12 | H12 | 120.2° | 119.9° |
| C15 | C12 | H12 | 120.2° | 119.8° |
| C12 | C15 | H15 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O35 | C34 | O33 | C36 | 179.7° | 179.7° |
| O35 | C34 | C36 | C38 | 123.5° | 100.0° |
| O35 | C34 | C36 | N37 | 3.4° | 20.0° |
| O35 | C34 | C36 | H36 | 116.9° | 140.0° |
| O35 | C34 | O33 | C32 | 57.0° | 0.1° |
| O33 | C34 | C36 | C38 | 56.8° | 80.3° |
| O33 | C34 | C36 | N37 | 176.9° | 159.7° |
| O33 | C34 | C36 | H36 | 62.8° | 39.7° |
| C34 | O33 | C32 | C22 | 115.8° | 180.0° |
| C34 | O33 | C32 | H32 | 124.2° | 60.0° |
| C34 | O33 | C32 | H32A | 3.7° | 59.9° |
| C34 | C36 | C38 | N37 | 120.3° | 119.9° |
| C34 | C36 | C38 | H36 | 119.4° | 120.0° |
| C34 | C36 | N37 | H36 | 119.5° | 120.0° |
| C34 | C36 | C38 | O39 | 172.2° | 175.0° |
| C34 | C36 | C38 | H38 | 67.9° | 55.1° |
| C34 | C36 | C38 | H38A | 52.2° | 65.0° |
| C34 | C36 | N37 | HN37 | 112.3° | 60.0° |
| C34 | C36 | N37 | HN3A | 127.7° | 64.0° |
| C36 | C34 | O33 | C32 | 122.7° | 179.8° |
| C38 | C36 | N37 | H36 | 119.6° | 120.0° |
| C36 | C38 | O39 | H38 | 120.0° | 120.0° |
| C36 | C38 | O39 | H38A | 119.9° | 120.0° |
| C36 | C38 | H38 | H38A | 119.9° | 120.0° |
| C36 | C38 | O39 | HO39 | 116.0° | 180.0° |
| C38 | C36 | N37 | HN37 | 126.7° | 59.9° |
| C38 | C36 | N37 | HN3A | 6.7° | 176.1° |
| N37 | C36 | C38 | O39 | 51.9° | 65.0° |
| N37 | C36 | C38 | H38 | 171.9° | 175.0° |
| N37 | C36 | C38 | H38A | 68.0° | 55.0° |
| C36 | N37 | HN37 | HN3A | 120.0° | 124.0° |
| H36 | C36 | C38 | O39 | 68.4° | 55.0° |
| H36 | C36 | C38 | H38 | 51.6° | 65.0° |
| H36 | C36 | C38 | H38A | 171.7° | 175.0° |
| H36 | C36 | N37 | HN37 | 7.1° | 180.0° |
| H36 | C36 | N37 | HN3A | 112.9° | 56.0° |
| O39 | C38 | H38 | H38A | 119.9° | 120.0° |
| H38 | C38 | O39 | HO39 | 4.0° | 60.1° |
| H38A | C38 | O39 | HO39 | 124.1° | 59.9° |
| O33 | C32 | C22 | H32 | 120.0° | 119.9° |
| O33 | C32 | C22 | H32A | 119.5° | 120.0° |
| O33 | C32 | H32 | H32A | 119.5° | 120.0° |
| O33 | C32 | C22 | N1 | 168.6° | 65.0° |
| O33 | C32 | C22 | C25 | 48.0° | 175.0° |
| O33 | C32 | C22 | H22 | 71.6° | 55.0° |
| C22 | C32 | H32 | H32A | 119.5° | 120.0° |
| C32 | C22 | N1 | C25 | 120.1° | 120.0° |
| C32 | C22 | N1 | H22 | 120.4° | 120.0° |
| C32 | C22 | C25 | H22 | 120.4° | 120.0° |
| C32 | C22 | N1 | HN1 | 98.8° | 60.0° |
| C32 | C22 | N1 | HN1A | 141.2° | 176.0° |
| C32 | C22 | C25 | O15 | 107.2° | 80.0° |
| C32 | C22 | C25 | O10 | 71.7° | 100.0° |
| H32 | C32 | C22 | N1 | 71.4° | 55.0° |
| H32 | C32 | C22 | C25 | 168.0° | 65.0° |
| H32 | C32 | C22 | H22 | 48.4° | 175.0° |
| H32A | C32 | C22 | N1 | 49.1° | 175.0° |
| H32A | C32 | C22 | C25 | 71.5° | 55.0° |
| H32A | C32 | C22 | H22 | 168.9° | 65.0° |
| N1 | C22 | C25 | H22 | 119.8° | 120.0° |
| C22 | N1 | HN1 | HN1A | 120.0° | 124.0° |
| N1 | C22 | C25 | O15 | 133.0° | 160.0° |
| N1 | C22 | C25 | O10 | 48.1° | 20.0° |
| C25 | C22 | N1 | HN1 | 21.3° | 60.0° |
| C25 | C22 | N1 | HN1A | 98.7° | 64.0° |
| C22 | C25 | O15 | O10 | 178.9° | 180.0° |
| C22 | C25 | O15 | C30 | 114.8° | 180.0° |
| H22 | C22 | N1 | HN1 | 140.8° | 180.0° |
| H22 | C22 | N1 | HN1A | 20.8° | 56.1° |
| H22 | C22 | C25 | O15 | 13.2° | 40.0° |
| H22 | C22 | C25 | O10 | 167.9° | 140.0° |
| C25 | O15 | C30 | C24 | 49.0° | 180.0° |
| C25 | O15 | C30 | H30 | 169.0° | 60.0° |
| C25 | O15 | C30 | H30A | 70.3° | 60.0° |
| O10 | C25 | O15 | C30 | 66.3° | 0.0° |
| O15 | C30 | C24 | H30 | 120.0° | 120.0° |
| O15 | C30 | C24 | H30A | 119.3° | 120.0° |
| O15 | C30 | H30 | H30A | 119.3° | 120.0° |
| O15 | C30 | C24 | N3 | 78.5° | 65.0° |
| O15 | C30 | C24 | C27 | 158.2° | 55.0° |
| O15 | C30 | C24 | H24 | 42.1° | 175.0° |
| C24 | C30 | H30 | H30A | 119.3° | 120.0° |
| C30 | C24 | N3 | C27 | 124.8° | 120.0° |
| C30 | C24 | N3 | H24 | 119.0° | 120.0° |
| C30 | C24 | C27 | H24 | 118.6° | 120.0° |
| C30 | C24 | C27 | O14 | 137.5° | 120.0° |
| C30 | C24 | C27 | O12 | 43.5° | 60.0° |
| C30 | C24 | N3 | C21 | 53.9° | 155.0° |
| C30 | C24 | N3 | HN3 | 126.1° | 25.0° |
| H30 | C30 | C24 | N3 | 161.5° | 55.0° |
| H30 | C30 | C24 | C27 | 38.2° | 175.0° |
| H30 | C30 | C24 | H24 | 77.9° | 64.9° |
| H30A | C30 | C24 | N3 | 40.9° | 175.0° |
| H30A | C30 | C24 | C27 | 82.4° | 65.0° |
| H30A | C30 | C24 | H24 | 161.5° | 55.0° |
| N3 | C24 | C27 | H24 | 120.4° | 120.0° |
| N3 | C24 | C27 | O14 | 16.5° | 0.0° |
| N3 | C24 | C27 | O12 | 164.5° | 180.0° |
| C24 | N3 | C21 | HN3 | 180.0° | 180.0° |
| C24 | N3 | C21 | C18 | 179.9° | 180.0° |
| C24 | N3 | C21 | O9 | 1.2° | 0.0° |
| C24 | C27 | O14 | O12 | 179.0° | 180.0° |
| C24 | C27 | O12 | HO12 | 179.0° | 180.0° |
| C27 | C24 | N3 | C21 | 70.8° | 85.0° |
| C27 | C24 | N3 | HN3 | 109.2° | 95.0° |
| H24 | C24 | C27 | O14 | 103.9° | 120.0° |
| H24 | C24 | C27 | O12 | 75.1° | 60.0° |
| H24 | C24 | N3 | C21 | 172.9° | 35.0° |
| H24 | C24 | N3 | HN3 | 7.1° | 145.0° |
| O14 | C27 | O12 | HO12 | 0.0° | 0.0° |
| N3 | C21 | C18 | O9 | 178.8° | 180.0° |
| N3 | C21 | C18 | C15 | 168.1° | 0.2° |
| N3 | C21 | C18 | C3 | 11.5° | 180.0° |
| HN3 | N3 | C21 | C18 | 0.1° | 0.0° |
| HN3 | N3 | C21 | O9 | 178.8° | 180.0° |
| C21 | C18 | C15 | C3 | 179.7° | 179.7° |
| C21 | C18 | C3 | C6 | 179.7° | 180.0° |
| C21 | C18 | C3 | O3 | 0.3° | 0.0° |
| C21 | C18 | C15 | C12 | 179.6° | 179.8° |
| C21 | C18 | C15 | H15 | 0.4° | 0.2° |
| O9 | C21 | C18 | C15 | 10.7° | 179.7° |
| O9 | C21 | C18 | C3 | 169.7° | 0.0° |
| C15 | C18 | C3 | C6 | 0.0° | 0.3° |
| C15 | C18 | C3 | O3 | 179.9° | 179.7° |
| C18 | C15 | C12 | C9 | 0.0° | 0.5° |
| C18 | C15 | C12 | H15 | 180.0° | 179.5° |
| C18 | C15 | C12 | H12 | 180.0° | 179.7° |
| C18 | C3 | C6 | O3 | 179.9° | 180.0° |
| C18 | C3 | O3 | HO3 | 68.6° | 90.0° |
| C18 | C3 | C6 | C9 | 0.1° | 0.0° |
| C18 | C3 | C6 | O6 | 180.0° | 180.0° |
| C3 | C18 | C15 | C12 | 0.0° | 0.5° |
| C3 | C18 | C15 | H15 | 180.0° | 180.0° |
| C6 | C3 | O3 | HO3 | 111.4° | 90.0° |
| C3 | C6 | C9 | O6 | 179.9° | 180.0° |
| C3 | C6 | O6 | HO6 | 136.8° | 90.0° |
| C3 | C6 | C9 | C12 | 0.2° | 0.0° |
| C3 | C6 | C9 | H9 | 179.8° | 180.0° |
| O3 | C3 | C6 | C9 | 179.8° | 180.0° |
| O3 | C3 | C6 | O6 | 0.1° | 0.0° |
| C9 | C6 | O6 | HO6 | 43.3° | 90.0° |
| C6 | C9 | C12 | H9 | 180.0° | 180.0° |
| C6 | C9 | C12 | C15 | 0.1° | 0.2° |
| C6 | C9 | C12 | H12 | 179.9° | 180.0° |
| O6 | C6 | C9 | C12 | 179.9° | 179.9° |
| O6 | C6 | C9 | H9 | 0.1° | 0.1° |
| C9 | C12 | C15 | H12 | 180.0° | 179.8° |
| C9 | C12 | C15 | H15 | 180.0° | 180.0° |
| H9 | C9 | C12 | C15 | 179.8° | 179.8° |
| H9 | C9 | C12 | H12 | 0.1° | 0.0° |
| H12 | C12 | C15 | H15 | 0.0° | 0.2° |
