7T7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C12 | sing | 1.45Å | 1.42Å | |
| O2 | C11 | sing | 1.44Å | 1.42Å | |
| C12 | C9 | sing | 1.55Å | 1.54Å | |
| C11 | C10 | sing | 1.54Å | 1.51Å | |
| C9 | C10 | sing | 1.55Å | 1.54Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | N1 | sing | 1.47Å | 1.46Å | |
| O1 | C7 | doub | 1.22Å | 1.23Å | |
| N1 | C7 | sing | 1.35Å | 1.33Å | |
| C7 | C4 | sing | 1.48Å | 1.50Å | |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | N | sing | 1.39Å | 1.42Å | |
| O | C | doub | 1.22Å | 1.23Å | |
| N | C | sing | 1.35Å | 1.38Å | |
| C | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C20 | sing | 1.47Å | 1.46Å | |
| N2 | C13 | sing | 1.47Å | 1.47Å | |
| C20 | C19 | sing | 1.51Å | 1.50Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C19 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| N | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O2 | C11 | 108.5° | 106.9° |
| O2 | C12 | C9 | 106.5° | 103.5° |
| O2 | C12 | H20 | 110.2° | 110.8° |
| O2 | C12 | H21 | 110.2° | 110.6° |
| O2 | C11 | C10 | 104.7° | 107.3° |
| O2 | C11 | H18 | 110.7° | 109.9° |
| O2 | C11 | H19 | 110.7° | 110.0° |
| C12 | C9 | C10 | 103.8° | 102.1° |
| C12 | C9 | C8 | 121.7° | 110.9° |
| C9 | C12 | H20 | 110.2° | 110.6° |
| C9 | C12 | H21 | 110.2° | 110.6° |
| C12 | C9 | H22 | 105.3° | 110.8° |
| C11 | C10 | C9 | 104.0° | 104.3° |
| C11 | C10 | H6 | 110.8° | 110.5° |
| C11 | C10 | H7 | 110.8° | 110.4° |
| C10 | C11 | H18 | 110.7° | 109.9° |
| C10 | C11 | H19 | 110.7° | 109.9° |
| C10 | C9 | C8 | 114.0° | 111.0° |
| C9 | C10 | H6 | 110.8° | 110.5° |
| C9 | C10 | H7 | 110.8° | 110.5° |
| C10 | C9 | H22 | 105.3° | 110.8° |
| C9 | C8 | N1 | 109.2° | 109.5° |
| C9 | C8 | H4 | 109.5° | 109.5° |
| C9 | C8 | H5 | 109.5° | 109.5° |
| C8 | C9 | H22 | 105.5° | 110.9° |
| C8 | N1 | C7 | 122.7° | 120.0° |
| C8 | N1 | H1 | 118.6° | 120.0° |
| N1 | C8 | H4 | 109.5° | 109.5° |
| N1 | C8 | H5 | 109.6° | 109.4° |
| O1 | C7 | N1 | 121.8° | 120.0° |
| O1 | C7 | C4 | 121.0° | 120.0° |
| N1 | C7 | C4 | 117.2° | 120.0° |
| C7 | N1 | H1 | 118.7° | 120.0° |
| C7 | C4 | C3 | 118.2° | 120.1° |
| C7 | C4 | C5 | 123.4° | 120.1° |
| C3 | C4 | C5 | 118.4° | 119.9° |
| C4 | C3 | C2 | 120.9° | 119.9° |
| C4 | C3 | H15 | 119.6° | 120.0° |
| C4 | C5 | C6 | 120.9° | 119.9° |
| C4 | C5 | H2 | 119.5° | 120.0° |
| C3 | C2 | C1 | 120.4° | 120.1° |
| C2 | C3 | H15 | 119.5° | 120.1° |
| C3 | C2 | H17 | 119.8° | 120.0° |
| C5 | C6 | C1 | 120.3° | 120.1° |
| C6 | C5 | H2 | 119.6° | 120.1° |
| C5 | C6 | H3 | 119.8° | 119.9° |
| C2 | C1 | C6 | 119.0° | 120.2° |
| C2 | C1 | N | 119.6° | 119.9° |
| C1 | C2 | H17 | 119.8° | 120.0° |
| C6 | C1 | N | 121.2° | 120.0° |
| C1 | C6 | H3 | 119.9° | 120.0° |
| C1 | N | C | 126.2° | 120.0° |
| C1 | N | H23 | 116.9° | 120.1° |
| O | C | N | 124.1° | 120.0° |
| O | C | N2 | 120.2° | 120.0° |
| N | C | N2 | 115.2° | 120.0° |
| C | N | H23 | 116.9° | 119.9° |
| C | N2 | C20 | 123.6° | 126.6° |
| C | N2 | C13 | 120.8° | 126.6° |
| C20 | N2 | C13 | 112.5° | 106.8° |
| N2 | C20 | C19 | 102.5° | 107.7° |
| N2 | C20 | H12 | 111.2° | 109.8° |
| N2 | C20 | H13 | 111.2° | 109.9° |
| N2 | C13 | C14 | 102.3° | 107.8° |
| N2 | C13 | H8 | 111.3° | 109.8° |
| N2 | C13 | H9 | 111.3° | 109.9° |
| C20 | C19 | C14 | 110.5° | 108.9° |
| C20 | C19 | C18 | 129.4° | 131.2° |
| C19 | C20 | H12 | 111.2° | 109.8° |
| C19 | C20 | H13 | 111.2° | 109.8° |
| C13 | C14 | C19 | 110.1° | 108.8° |
| C13 | C14 | C15 | 129.8° | 131.3° |
| C14 | C13 | H8 | 111.2° | 109.8° |
| C14 | C13 | H9 | 111.2° | 109.8° |
| C14 | C19 | C18 | 120.1° | 119.9° |
| C19 | C14 | C15 | 119.9° | 119.9° |
| C19 | C18 | C17 | 119.8° | 120.1° |
| C19 | C18 | H16 | 120.1° | 119.9° |
| C14 | C15 | C16 | 119.9° | 120.1° |
| C14 | C15 | H10 | 120.0° | 119.9° |
| C18 | C17 | C16 | 120.2° | 120.0° |
| C18 | C17 | H11 | 119.9° | 120.1° |
| C17 | C18 | H16 | 120.1° | 119.9° |
| C15 | C16 | C17 | 120.1° | 119.9° |
| C16 | C15 | H10 | 120.0° | 120.0° |
| C15 | C16 | H14 | 119.9° | 120.0° |
| C16 | C17 | H11 | 119.9° | 120.0° |
| C17 | C16 | H14 | 120.0° | 120.0° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 110.4° |
| H8 | C13 | H9 | 109.4° | 109.8° |
| H12 | C20 | H13 | 109.5° | 109.8° |
| H18 | C11 | H19 | 109.4° | 109.8° |
| H20 | C12 | H21 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C12 | C9 | H20 | 119.5° | 118.7° |
| O2 | C12 | C9 | H21 | 119.5° | 118.4° |
| C12 | O2 | C11 | C10 | 36.9° | 26.5° |
| O2 | C12 | C9 | C10 | 6.2° | 36.8° |
| O2 | C12 | C9 | C8 | 123.8° | 155.2° |
| C12 | O2 | C11 | H18 | 82.4° | 93.0° |
| C12 | O2 | C11 | H19 | 156.1° | 146.0° |
| O2 | C12 | H20 | H21 | 121.4° | 123.0° |
| O2 | C12 | C9 | H22 | 116.6° | 81.2° |
| C11 | O2 | C12 | C9 | 27.0° | 39.9° |
| O2 | C11 | C10 | H18 | 119.3° | 119.5° |
| O2 | C11 | C10 | H19 | 119.3° | 119.6° |
| O2 | C11 | C10 | C9 | 31.1° | 2.1° |
| O2 | C11 | C10 | H6 | 150.2° | 116.7° |
| O2 | C11 | C10 | H7 | 88.0° | 120.9° |
| O2 | C11 | H18 | H19 | 122.2° | 121.1° |
| C11 | O2 | C12 | H20 | 146.5° | 158.5° |
| C11 | O2 | C12 | H21 | 92.6° | 78.5° |
| C12 | C9 | C10 | C11 | 14.9° | 20.8° |
| C12 | C9 | C10 | C8 | 134.5° | 118.3° |
| C12 | C9 | C10 | H22 | 110.4° | 118.1° |
| C12 | C9 | C8 | H22 | 119.5° | 123.6° |
| C12 | C9 | C8 | N1 | 76.5° | 66.4° |
| C12 | C9 | C8 | H4 | 43.5° | 53.6° |
| C12 | C9 | C8 | H5 | 163.5° | 173.6° |
| C12 | C9 | C10 | H6 | 134.0° | 139.5° |
| C12 | C9 | C10 | H7 | 104.2° | 98.0° |
| C9 | C12 | H20 | H21 | 121.4° | 122.9° |
| C11 | C10 | C9 | H6 | 119.1° | 118.8° |
| C11 | C10 | C9 | H7 | 119.1° | 118.7° |
| C11 | C10 | C9 | C8 | 149.4° | 139.0° |
| C11 | C10 | H6 | H7 | 122.5° | 122.5° |
| C10 | C11 | H18 | H19 | 122.2° | 121.0° |
| C11 | C10 | C9 | H22 | 95.5° | 97.3° |
| C10 | C9 | C8 | H22 | 115.0° | 123.6° |
| C10 | C9 | C8 | N1 | 49.0° | 179.3° |
| C10 | C9 | C8 | H4 | 168.9° | 59.2° |
| C10 | C9 | C8 | H5 | 71.0° | 60.8° |
| C9 | C10 | H6 | H7 | 122.5° | 122.6° |
| C9 | C10 | C11 | H18 | 88.1° | 117.3° |
| C9 | C10 | C11 | H19 | 150.4° | 121.7° |
| C10 | C9 | C12 | H20 | 125.7° | 155.5° |
| C10 | C9 | C12 | H21 | 113.3° | 81.6° |
| C9 | C8 | N1 | H4 | 119.9° | 120.0° |
| C9 | C8 | N1 | H5 | 120.0° | 120.0° |
| C9 | C8 | N1 | C7 | 95.1° | 180.0° |
| C9 | C8 | N1 | H1 | 84.9° | 0.3° |
| C9 | C8 | H4 | H5 | 120.1° | 120.0° |
| C8 | C9 | C10 | H6 | 91.5° | 102.2° |
| C8 | C9 | C10 | H7 | 30.2° | 20.3° |
| C8 | C9 | C12 | H20 | 4.3° | 86.1° |
| C8 | C9 | C12 | H21 | 116.7° | 36.7° |
| C8 | N1 | C7 | O1 | 0.4° | 0.3° |
| C8 | N1 | C7 | H1 | 180.0° | 179.7° |
| C8 | N1 | C7 | C4 | 178.7° | 179.7° |
| N1 | C8 | H4 | H5 | 120.1° | 120.0° |
| N1 | C8 | C9 | H22 | 164.0° | 57.2° |
| O1 | C7 | N1 | C4 | 179.1° | 179.9° |
| O1 | C7 | C4 | C3 | 7.8° | 0.0° |
| O1 | C7 | C4 | C5 | 173.3° | 179.7° |
| O1 | C7 | N1 | H1 | 179.6° | 180.0° |
| N1 | C7 | C4 | C3 | 171.3° | 180.0° |
| N1 | C7 | C4 | C5 | 7.6° | 0.2° |
| C7 | N1 | C8 | H4 | 24.8° | 60.0° |
| C7 | N1 | C8 | H5 | 144.9° | 60.0° |
| C7 | C4 | C3 | C5 | 179.0° | 179.7° |
| C7 | C4 | C3 | C2 | 175.4° | 179.7° |
| C7 | C4 | C5 | C6 | 175.6° | 179.7° |
| C4 | C7 | N1 | H1 | 1.3° | 0.0° |
| C7 | C4 | C5 | H2 | 4.4° | 0.2° |
| C7 | C4 | C3 | H15 | 4.6° | 0.3° |
| C4 | C3 | C2 | H15 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 3.3° | 0.0° |
| C4 | C3 | C2 | C1 | 1.8° | 0.0° |
| C3 | C4 | C5 | H2 | 176.7° | 179.9° |
| C4 | C3 | C2 | H17 | 178.2° | 180.0° |
| C5 | C4 | C3 | C2 | 3.6° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 1.2° | 0.0° |
| C4 | C5 | C6 | H3 | 178.7° | 180.0° |
| C5 | C4 | C3 | H15 | 176.4° | 180.0° |
| C3 | C2 | C1 | H17 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.0° |
| C3 | C2 | C1 | N | 175.5° | 180.0° |
| C5 | C6 | C1 | C2 | 0.6° | 0.0° |
| C5 | C6 | C1 | H3 | 180.0° | 180.0° |
| C5 | C6 | C1 | N | 175.2° | 179.9° |
| C2 | C1 | C6 | N | 175.8° | 180.0° |
| C2 | C1 | N | C | 3.2° | 146.5° |
| C2 | C1 | C6 | H3 | 179.4° | 180.0° |
| C1 | C2 | C3 | H15 | 178.2° | 180.0° |
| C2 | C1 | N | H23 | 176.8° | 33.6° |
| C6 | C1 | N | C | 172.6° | 33.4° |
| C1 | C6 | C5 | H2 | 178.7° | 179.9° |
| C6 | C1 | C2 | H17 | 179.7° | 180.0° |
| C6 | C1 | N | H23 | 7.4° | 146.5° |
| C1 | N | C | O | 4.3° | 5.4° |
| C1 | N | C | H23 | 180.0° | 179.9° |
| C1 | N | C | N2 | 167.5° | 174.6° |
| N | C1 | C6 | H3 | 4.8° | 0.0° |
| N | C1 | C2 | H17 | 4.5° | 0.0° |
| O | C | N | N2 | 171.8° | 180.0° |
| O | C | N2 | C20 | 7.0° | 0.1° |
| O | C | N2 | C13 | 165.6° | 180.0° |
| O | C | N | H23 | 175.7° | 174.7° |
| N | C | N2 | C20 | 165.1° | 179.9° |
| N | C | N2 | C13 | 6.6° | 0.0° |
| C | N2 | C20 | C13 | 160.1° | 179.9° |
| C | N2 | C20 | C19 | 146.9° | 179.9° |
| C | N2 | C13 | C14 | 145.8° | 180.0° |
| C | N2 | C13 | H8 | 26.9° | 60.5° |
| C | N2 | C13 | H9 | 95.4° | 60.3° |
| C | N2 | C20 | H12 | 94.3° | 60.4° |
| C | N2 | C20 | H13 | 28.0° | 60.4° |
| N2 | C | N | H23 | 12.5° | 5.3° |
| N2 | C20 | C19 | H12 | 118.9° | 119.6° |
| N2 | C20 | C19 | H13 | 118.9° | 119.6° |
| C20 | N2 | C13 | C14 | 15.0° | 0.0° |
| N2 | C20 | C19 | C14 | 5.8° | 0.0° |
| N2 | C20 | C19 | C18 | 175.7° | 180.0° |
| C20 | N2 | C13 | H8 | 133.8° | 119.6° |
| C20 | N2 | C13 | H9 | 103.9° | 119.6° |
| N2 | C20 | H12 | H13 | 123.3° | 120.9° |
| C13 | N2 | C20 | C19 | 13.2° | 0.0° |
| N2 | C13 | C14 | H8 | 118.9° | 119.5° |
| N2 | C13 | C14 | H9 | 118.9° | 119.7° |
| N2 | C13 | C14 | C19 | 10.8° | 0.0° |
| N2 | C13 | C14 | C15 | 174.4° | 180.0° |
| N2 | C13 | H8 | H9 | 123.4° | 120.9° |
| C13 | N2 | C20 | H12 | 105.6° | 119.5° |
| C13 | N2 | C20 | H13 | 132.1° | 119.6° |
| C20 | C19 | C14 | C13 | 3.2° | 0.0° |
| C20 | C19 | C14 | C18 | 178.6° | 180.0° |
| C20 | C19 | C14 | C15 | 178.6° | 180.0° |
| C20 | C19 | C18 | C17 | 177.1° | 180.0° |
| C19 | C20 | H12 | H13 | 123.2° | 120.8° |
| C20 | C19 | C18 | H16 | 2.8° | 0.0° |
| C13 | C14 | C19 | C15 | 175.4° | 180.0° |
| C13 | C14 | C19 | C18 | 175.4° | 180.0° |
| C13 | C14 | C15 | C16 | 172.6° | 180.0° |
| C14 | C13 | H8 | H9 | 123.3° | 120.8° |
| C13 | C14 | C15 | H10 | 7.4° | 0.0° |
| C14 | C19 | C18 | C17 | 1.2° | 0.0° |
| C19 | C14 | C15 | C16 | 1.8° | 0.0° |
| C19 | C14 | C13 | H8 | 129.6° | 119.6° |
| C19 | C14 | C13 | H9 | 108.1° | 119.6° |
| C19 | C14 | C15 | H10 | 178.2° | 179.9° |
| C14 | C19 | C20 | H12 | 113.1° | 119.6° |
| C14 | C19 | C20 | H13 | 124.7° | 119.6° |
| C14 | C19 | C18 | H16 | 178.8° | 180.0° |
| C18 | C19 | C14 | C15 | 0.0° | 0.0° |
| C19 | C18 | C17 | H16 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.6° | 0.0° |
| C19 | C18 | C17 | H11 | 179.5° | 180.0° |
| C18 | C19 | C20 | H12 | 65.4° | 60.4° |
| C18 | C19 | C20 | H13 | 56.9° | 60.3° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 2.4° | 0.0° |
| C15 | C14 | C13 | H8 | 55.6° | 60.4° |
| C15 | C14 | C13 | H9 | 66.7° | 60.4° |
| C14 | C15 | C16 | H14 | 177.6° | 180.0° |
| C18 | C17 | C16 | C15 | 1.2° | 0.0° |
| C18 | C17 | C16 | H11 | 180.0° | 179.9° |
| C18 | C17 | C16 | H14 | 178.8° | 180.0° |
| C15 | C16 | C17 | H14 | 180.0° | 180.0° |
| C15 | C16 | C17 | H11 | 178.8° | 180.0° |
| C17 | C16 | C15 | H10 | 177.6° | 180.0° |
| C16 | C17 | C18 | H16 | 179.5° | 180.0° |
| H1 | N1 | C8 | H4 | 155.2° | 120.3° |
| H1 | N1 | C8 | H5 | 35.1° | 119.7° |
| H2 | C5 | C6 | H3 | 1.3° | 0.1° |
| H4 | C8 | C9 | H22 | 76.1° | 177.2° |
| H5 | C8 | C9 | H22 | 44.0° | 62.8° |
| H6 | C10 | C11 | H18 | 31.0° | 123.9° |
| H6 | C10 | C11 | H19 | 90.5° | 2.9° |
| H6 | C10 | C9 | H22 | 23.6° | 21.5° |
| H7 | C10 | C11 | H18 | 152.8° | 1.4° |
| H7 | C10 | C11 | H19 | 31.3° | 119.6° |
| H7 | C10 | C9 | H22 | 145.4° | 144.0° |
| H10 | C15 | C16 | H14 | 2.4° | 0.0° |
| H11 | C17 | C16 | H14 | 1.2° | 0.0° |
| H11 | C17 | C18 | H16 | 0.5° | 0.0° |
| H15 | C3 | C2 | H17 | 1.8° | 0.0° |
| H20 | C12 | C9 | H22 | 123.9° | 37.5° |
| H21 | C12 | C9 | H22 | 3.0° | 160.4° |
