U6E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C2 | sing | 1.74Å | 1.78Å | |
| C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| N3 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.56Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| N1 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C14 | C17 | sing | 1.51Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.56Å | |
| C16 | C11 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | N7 | sing | 1.46Å | 1.51Å | |
| C6 | N7 | sing | 1.37Å | 1.34Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.36Å | Aromatic |
| C4 | N10 | sing | 1.38Å | 1.34Å | |
| N7 | C8 | sing | 1.36Å | 1.34Å | Aromatic |
| C5 | N9 | sing | 1.35Å | 1.35Å | Aromatic |
| C17 | N18 | sing | 1.35Å | 1.36Å | |
| C17 | O19 | doub | 1.21Å | 1.23Å | |
| N18 | C21 | sing | 1.39Å | 1.36Å | |
| C8 | N9 | doub | 1.30Å | 1.33Å | Aromatic |
| C21 | N22 | doub | 1.30Å | 1.34Å | Aromatic |
| C21 | S25 | sing | 1.71Å | 1.72Å | Aromatic |
| N22 | C23 | sing | 1.32Å | 1.36Å | Aromatic |
| C23 | C26 | sing | 1.51Å | 1.53Å | |
| C23 | C24 | doub | 1.34Å | 1.34Å | Aromatic |
| S25 | C24 | sing | 1.76Å | 1.66Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| N18 | H10 | sing | 0.97Å | 1.00Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| N10 | H17 | sing | 0.97Å | 1.00Å | |
| N10 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | N3 | 119.8° | 118.8° |
| CL1 | C2 | N1 | 120.6° | 118.8° |
| N3 | C2 | N1 | 119.5° | 122.4° |
| C2 | N3 | C6 | 121.8° | 120.6° |
| C2 | N1 | C4 | 118.7° | 121.2° |
| N3 | C6 | N7 | 131.6° | 134.9° |
| N3 | C6 | C5 | 119.3° | 119.1° |
| C14 | C15 | C16 | 109.7° | 109.5° |
| C15 | C14 | C13 | 110.0° | 109.5° |
| C15 | C14 | C17 | 110.8° | 109.5° |
| C15 | C14 | H11 | 108.7° | 109.5° |
| C14 | C15 | H12 | 109.4° | 109.5° |
| C14 | C15 | H13 | 109.4° | 109.4° |
| C15 | C16 | C11 | 110.2° | 109.5° |
| C15 | C16 | H4 | 109.3° | 109.5° |
| C15 | C16 | H5 | 109.3° | 109.4° |
| C16 | C15 | H12 | 109.4° | 109.5° |
| C16 | C15 | H13 | 109.4° | 109.5° |
| N1 | C4 | C5 | 121.8° | 118.5° |
| N1 | C4 | N10 | 118.8° | 120.8° |
| C13 | C14 | C17 | 109.6° | 109.5° |
| C14 | C13 | C12 | 113.5° | 109.5° |
| C14 | C13 | H2 | 108.5° | 109.5° |
| C14 | C13 | H3 | 108.4° | 109.5° |
| C13 | C14 | H11 | 108.7° | 109.4° |
| C14 | C17 | N18 | 116.0° | 120.0° |
| C14 | C17 | O19 | 118.6° | 120.0° |
| C17 | C14 | H11 | 109.1° | 109.5° |
| C13 | C12 | C11 | 111.5° | 109.5° |
| C12 | C13 | H2 | 108.4° | 109.5° |
| C12 | C13 | H3 | 108.5° | 109.4° |
| C13 | C12 | H14 | 109.0° | 109.5° |
| C13 | C12 | H15 | 109.0° | 109.5° |
| C16 | C11 | C12 | 111.6° | 109.5° |
| C16 | C11 | N7 | 111.1° | 109.5° |
| C11 | C16 | H4 | 109.3° | 109.5° |
| C11 | C16 | H5 | 109.3° | 109.5° |
| C16 | C11 | H16 | 106.6° | 109.5° |
| C12 | C11 | N7 | 113.5° | 109.4° |
| C11 | C12 | H14 | 108.9° | 109.4° |
| C11 | C12 | H15 | 108.9° | 109.5° |
| C12 | C11 | H16 | 106.6° | 109.5° |
| C11 | N7 | C6 | 122.8° | 126.3° |
| C11 | N7 | C8 | 129.4° | 126.3° |
| N7 | C11 | H16 | 107.0° | 109.5° |
| N7 | C6 | C5 | 109.1° | 106.0° |
| C6 | N7 | C8 | 107.8° | 107.4° |
| C6 | C5 | C4 | 119.0° | 118.2° |
| C6 | C5 | N9 | 106.3° | 107.2° |
| C5 | C4 | N10 | 119.4° | 120.8° |
| C4 | C5 | N9 | 134.7° | 134.6° |
| C4 | N10 | H17 | 109.5° | 120.0° |
| C4 | N10 | H18 | 109.5° | 120.0° |
| N7 | C8 | N9 | 107.4° | 110.0° |
| N7 | C8 | H1 | 126.3° | 125.0° |
| C5 | N9 | C8 | 109.3° | 109.4° |
| N18 | C17 | O19 | 125.4° | 120.0° |
| C17 | N18 | C21 | 120.8° | 120.0° |
| C17 | N18 | H10 | 119.6° | 120.0° |
| N18 | C21 | N22 | 125.4° | 124.9° |
| N18 | C21 | S25 | 128.6° | 124.9° |
| C21 | N18 | H10 | 119.6° | 120.0° |
| N9 | C8 | H1 | 126.3° | 125.0° |
| N22 | C21 | S25 | 105.9° | 110.1° |
| C21 | N22 | C23 | 113.9° | 116.9° |
| C21 | S25 | C24 | 96.5° | 90.3° |
| N22 | C23 | C26 | 123.1° | 122.7° |
| N22 | C23 | C24 | 117.4° | 114.5° |
| C26 | C23 | C24 | 119.5° | 122.7° |
| C23 | C26 | H6 | 109.5° | 109.5° |
| C23 | C26 | H7 | 109.5° | 109.5° |
| C23 | C26 | H8 | 109.4° | 109.4° |
| C23 | C24 | S25 | 106.3° | 108.0° |
| C23 | C24 | H9 | 126.8° | 126.0° |
| S25 | C24 | H9 | 126.9° | 126.0° |
| H2 | C13 | H3 | 109.4° | 109.5° |
| H4 | C16 | H5 | 109.5° | 109.5° |
| H6 | C26 | H7 | 109.4° | 109.5° |
| H6 | C26 | H8 | 109.5° | 109.4° |
| H7 | C26 | H8 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H17 | N10 | H18 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | N3 | N1 | 179.1° | 179.9° |
| CL1 | C2 | N3 | C6 | 179.9° | 180.0° |
| CL1 | C2 | N1 | C4 | 179.8° | 180.0° |
| N3 | C2 | N1 | C4 | 0.7° | 0.1° |
| C2 | N3 | C6 | N7 | 179.0° | 180.0° |
| C2 | N3 | C6 | C5 | 0.5° | 0.1° |
| N1 | C2 | N3 | C6 | 0.8° | 0.1° |
| C2 | N1 | C4 | C5 | 0.5° | 0.1° |
| C2 | N1 | C4 | N10 | 178.9° | 180.0° |
| N3 | C6 | N7 | C11 | 0.9° | 0.1° |
| N3 | C6 | N7 | C5 | 179.5° | 179.9° |
| N3 | C6 | C5 | C4 | 0.2° | 0.1° |
| N3 | C6 | N7 | C8 | 179.8° | 179.9° |
| N3 | C6 | C5 | N9 | 179.9° | 180.0° |
| C14 | C15 | C16 | H12 | 120.0° | 120.0° |
| C14 | C15 | C16 | H13 | 120.0° | 120.0° |
| C15 | C14 | C13 | C17 | 122.0° | 120.0° |
| C15 | C14 | C13 | H11 | 118.9° | 120.0° |
| C15 | C14 | C17 | H11 | 119.6° | 120.0° |
| C15 | C14 | C13 | C12 | 53.0° | 60.0° |
| C14 | C15 | C16 | C11 | 61.3° | 60.0° |
| C15 | C14 | C17 | N18 | 62.9° | 60.0° |
| C15 | C14 | C17 | O19 | 117.2° | 120.0° |
| C15 | C14 | C13 | H2 | 67.6° | 180.0° |
| C15 | C14 | C13 | H3 | 173.6° | 59.9° |
| C14 | C15 | C16 | H4 | 58.8° | 180.0° |
| C14 | C15 | C16 | H5 | 178.5° | 60.0° |
| C14 | C15 | H12 | H13 | 119.9° | 120.0° |
| C16 | C15 | C14 | C13 | 58.1° | 60.0° |
| C16 | C15 | C14 | C17 | 63.2° | 180.0° |
| C15 | C16 | C11 | H4 | 120.1° | 120.0° |
| C15 | C16 | C11 | H5 | 120.1° | 120.0° |
| C15 | C16 | C11 | C12 | 58.5° | 60.0° |
| C15 | C16 | C11 | N7 | 173.7° | 60.0° |
| C15 | C16 | H4 | H5 | 119.6° | 120.0° |
| C16 | C15 | C14 | H11 | 177.0° | 60.0° |
| C16 | C15 | H12 | H13 | 119.9° | 120.0° |
| C15 | C16 | C11 | H16 | 57.5° | 180.0° |
| N1 | C4 | C5 | C6 | 0.2° | 0.1° |
| N1 | C4 | C5 | N10 | 179.3° | 180.0° |
| N1 | C4 | C5 | N9 | 179.8° | 180.0° |
| N1 | C4 | N10 | H17 | 0.0° | 0.0° |
| N1 | C4 | N10 | H18 | 120.0° | 179.9° |
| C13 | C14 | C17 | H11 | 118.9° | 119.9° |
| C14 | C13 | C12 | H2 | 120.6° | 120.0° |
| C14 | C13 | C12 | H3 | 120.6° | 120.0° |
| C14 | C13 | C12 | C11 | 50.1° | 60.0° |
| C13 | C14 | C17 | N18 | 175.6° | 180.0° |
| C13 | C14 | C17 | O19 | 4.3° | 0.0° |
| C14 | C13 | H2 | H3 | 118.1° | 120.0° |
| C13 | C14 | C15 | H12 | 178.1° | 180.0° |
| C13 | C14 | C15 | H13 | 61.9° | 60.0° |
| C14 | C13 | C12 | H14 | 170.4° | 60.0° |
| C14 | C13 | C12 | H15 | 70.2° | 180.0° |
| C17 | C14 | C13 | C12 | 69.1° | 180.0° |
| C14 | C17 | N18 | O19 | 179.9° | 180.0° |
| C14 | C17 | N18 | C21 | 177.5° | 180.0° |
| C17 | C14 | C13 | H2 | 170.3° | 60.0° |
| C17 | C14 | C13 | H3 | 51.5° | 60.1° |
| C14 | C17 | N18 | H10 | 2.5° | 0.1° |
| C17 | C14 | C15 | H12 | 56.8° | 60.0° |
| C17 | C14 | C15 | H13 | 176.7° | 60.0° |
| C13 | C12 | C11 | C16 | 52.1° | 60.0° |
| C13 | C12 | C11 | H14 | 120.3° | 120.0° |
| C13 | C12 | C11 | H15 | 120.3° | 120.0° |
| C13 | C12 | C11 | N7 | 178.5° | 60.0° |
| C12 | C13 | H2 | H3 | 118.2° | 120.0° |
| C12 | C13 | C14 | H11 | 171.8° | 60.0° |
| C13 | C12 | H14 | H15 | 119.1° | 120.0° |
| C13 | C12 | C11 | H16 | 63.9° | 180.0° |
| C16 | C11 | C12 | N7 | 126.5° | 120.0° |
| C16 | C11 | C12 | H16 | 116.0° | 120.1° |
| C16 | C11 | N7 | H16 | 115.9° | 120.1° |
| C16 | C11 | N7 | C6 | 69.2° | 120.0° |
| C16 | C11 | N7 | C8 | 111.6° | 60.0° |
| C11 | C16 | H4 | H5 | 119.7° | 120.0° |
| C11 | C16 | C15 | H12 | 178.7° | 180.0° |
| C11 | C16 | C15 | H13 | 58.7° | 60.0° |
| C16 | C11 | C12 | H14 | 172.4° | 60.0° |
| C16 | C11 | C12 | H15 | 68.2° | 180.0° |
| C12 | C11 | N7 | H16 | 117.3° | 119.9° |
| C12 | C11 | N7 | C6 | 164.1° | 120.0° |
| C12 | C11 | N7 | C8 | 15.1° | 60.0° |
| C11 | C12 | C13 | H2 | 70.5° | 180.0° |
| C11 | C12 | C13 | H3 | 170.7° | 60.0° |
| C12 | C11 | C16 | H4 | 61.5° | 180.0° |
| C12 | C11 | C16 | H5 | 178.7° | 60.0° |
| C11 | C12 | H14 | H15 | 119.1° | 120.0° |
| C11 | N7 | C6 | C8 | 179.3° | 180.0° |
| C11 | N7 | C6 | C5 | 179.6° | 180.0° |
| C11 | N7 | C8 | N9 | 179.4° | 180.0° |
| C11 | N7 | C8 | H1 | 0.7° | 0.1° |
| N7 | C11 | C16 | H4 | 66.2° | 60.0° |
| N7 | C11 | C16 | H5 | 53.5° | 180.0° |
| N7 | C11 | C12 | H14 | 61.2° | 180.0° |
| N7 | C11 | C12 | H15 | 58.2° | 60.0° |
| N7 | C6 | C5 | C4 | 179.4° | 180.0° |
| N7 | C6 | C5 | N9 | 0.3° | 0.0° |
| C6 | N7 | C8 | N9 | 0.1° | 0.0° |
| C6 | N7 | C8 | H1 | 179.9° | 179.9° |
| C6 | N7 | C11 | H16 | 46.8° | 0.1° |
| C6 | C5 | C4 | N9 | 179.6° | 179.9° |
| C6 | C5 | C4 | N10 | 179.1° | 180.0° |
| C5 | C6 | N7 | C8 | 0.3° | 0.0° |
| C6 | C5 | N9 | C8 | 0.3° | 0.0° |
| C4 | C5 | N9 | C8 | 179.3° | 180.0° |
| C5 | C4 | N10 | H17 | 179.4° | 180.0° |
| C5 | C4 | N10 | H18 | 60.6° | 0.1° |
| N10 | C4 | C5 | N9 | 0.5° | 0.0° |
| C4 | N10 | H17 | H18 | 120.0° | 179.9° |
| N7 | C8 | N9 | C5 | 0.1° | 0.0° |
| N7 | C8 | N9 | H1 | 180.0° | 179.9° |
| C8 | N7 | C11 | H16 | 132.4° | 179.9° |
| C5 | N9 | C8 | H1 | 179.9° | 180.0° |
| C17 | N18 | C21 | H10 | 180.0° | 179.9° |
| C17 | N18 | C21 | N22 | 179.7° | 180.0° |
| C17 | N18 | C21 | S25 | 1.7° | 0.1° |
| N18 | C17 | C14 | H11 | 56.7° | 60.1° |
| O19 | C17 | N18 | C21 | 2.6° | 0.0° |
| O19 | C17 | N18 | H10 | 177.4° | 180.0° |
| O19 | C17 | C14 | H11 | 123.2° | 120.0° |
| N18 | C21 | N22 | S25 | 178.8° | 179.9° |
| N18 | C21 | N22 | C23 | 179.2° | 180.0° |
| N18 | C21 | S25 | C24 | 178.8° | 179.9° |
| C21 | N22 | C23 | C26 | 179.1° | 180.0° |
| C21 | N22 | C23 | C24 | 0.7° | 0.2° |
| N22 | C21 | S25 | C24 | 0.1° | 0.1° |
| N22 | C21 | N18 | H10 | 0.3° | 0.1° |
| S25 | C21 | N22 | C23 | 0.4° | 0.1° |
| C21 | S25 | C24 | C23 | 0.3° | 0.2° |
| C21 | S25 | C24 | H9 | 179.7° | 179.9° |
| S25 | C21 | N18 | H10 | 178.3° | 179.8° |
| N22 | C23 | C26 | C24 | 179.7° | 179.7° |
| N22 | C23 | C24 | S25 | 0.6° | 0.3° |
| N22 | C23 | C26 | H6 | 0.0° | 89.8° |
| N22 | C23 | C26 | H7 | 120.0° | 30.3° |
| N22 | C23 | C26 | H8 | 120.0° | 150.3° |
| N22 | C23 | C24 | H9 | 179.4° | 179.8° |
| C26 | C23 | C24 | S25 | 179.2° | 180.0° |
| C23 | C26 | H6 | H7 | 120.0° | 120.0° |
| C23 | C26 | H6 | H8 | 120.0° | 119.9° |
| C23 | C26 | H7 | H8 | 120.0° | 120.0° |
| C26 | C23 | C24 | H9 | 0.8° | 0.0° |
| C23 | C24 | S25 | H9 | 180.0° | 180.0° |
| C24 | C23 | C26 | H6 | 179.8° | 90.0° |
| C24 | C23 | C26 | H7 | 60.3° | 150.0° |
| C24 | C23 | C26 | H8 | 59.7° | 30.0° |
| H2 | C13 | C14 | H11 | 51.2° | 60.0° |
| H2 | C13 | C12 | H14 | 49.7° | 60.0° |
| H2 | C13 | C12 | H15 | 169.2° | 60.0° |
| H3 | C13 | C14 | H11 | 67.6° | 179.9° |
| H3 | C13 | C12 | H14 | 69.0° | 179.9° |
| H3 | C13 | C12 | H15 | 50.4° | 60.0° |
| H4 | C16 | C15 | H12 | 61.2° | 60.0° |
| H4 | C16 | C15 | H13 | 178.8° | 60.0° |
| H4 | C16 | C11 | H16 | 177.6° | 60.0° |
| H5 | C16 | C15 | H12 | 58.5° | 60.0° |
| H5 | C16 | C15 | H13 | 61.4° | 180.0° |
| H5 | C16 | C11 | H16 | 62.7° | 60.0° |
| H6 | C26 | H7 | H8 | 120.0° | 120.0° |
| H11 | C14 | C15 | H12 | 63.0° | 60.0° |
| H11 | C14 | C15 | H13 | 56.9° | 180.0° |
| H14 | C12 | C11 | H16 | 56.4° | 60.1° |
| H15 | C12 | C11 | H16 | 175.8° | 59.9° |
