S07
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C13 | sing | 1.43Å | 1.42Å | |
| O3 | C12 | sing | 1.43Å | 1.42Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.50Å | |
| C14 | N1 | sing | 1.47Å | 1.47Å | |
| C11 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C10 | sing | 1.35Å | 1.35Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C10 | O2 | doub | 1.21Å | 1.23Å | |
| C9 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C5 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | O3 | C12 | 108.9° | 114.0° |
| O3 | C13 | C14 | 112.0° | 109.3° |
| O3 | C13 | H6 | 108.9° | 109.6° |
| O3 | C13 | H7 | 108.8° | 109.4° |
| O3 | C12 | C11 | 111.1° | 109.2° |
| O3 | C12 | H13 | 109.1° | 109.5° |
| O3 | C12 | H14 | 109.1° | 109.5° |
| C13 | C14 | N1 | 112.0° | 108.4° |
| C14 | C13 | H6 | 108.8° | 109.5° |
| C14 | C13 | H7 | 108.8° | 109.5° |
| C13 | C14 | H15 | 108.8° | 109.7° |
| C13 | C14 | H16 | 108.8° | 109.7° |
| C12 | C11 | N1 | 111.0° | 108.4° |
| C12 | C11 | H11 | 109.1° | 109.6° |
| C12 | C11 | H12 | 109.1° | 109.8° |
| C11 | C12 | H13 | 109.1° | 109.5° |
| C11 | C12 | H14 | 109.1° | 109.5° |
| C14 | N1 | C11 | 114.7° | 118.1° |
| C14 | N1 | C10 | 124.4° | 120.9° |
| N1 | C14 | H15 | 108.8° | 109.6° |
| N1 | C14 | H16 | 108.8° | 109.7° |
| C11 | N1 | C10 | 120.7° | 121.0° |
| N1 | C11 | H11 | 109.1° | 109.7° |
| N1 | C11 | H12 | 109.1° | 109.7° |
| N1 | C10 | C9 | 117.8° | 120.0° |
| N1 | C10 | O2 | 122.9° | 119.9° |
| C9 | C10 | O2 | 119.2° | 120.0° |
| C10 | C9 | O1 | 111.4° | 109.5° |
| C10 | C9 | H18 | 109.0° | 109.4° |
| C10 | C9 | H19 | 109.0° | 109.4° |
| C9 | O1 | C5 | 116.3° | 117.0° |
| O1 | C9 | H18 | 109.0° | 109.5° |
| O1 | C9 | H19 | 109.0° | 109.5° |
| O1 | C5 | C4 | 123.9° | 120.1° |
| O1 | C5 | C6 | 116.0° | 120.1° |
| C5 | C4 | C3 | 120.0° | 119.9° |
| C4 | C5 | C6 | 120.1° | 119.9° |
| C5 | C4 | H1 | 120.0° | 120.0° |
| C4 | C3 | C2 | 121.1° | 120.1° |
| C3 | C4 | H1 | 120.0° | 120.1° |
| C4 | C3 | H17 | 119.5° | 119.9° |
| C5 | C6 | C8 | 120.9° | 120.0° |
| C5 | C6 | C7 | 118.2° | 119.9° |
| C3 | C2 | C7 | 118.4° | 120.1° |
| C3 | C2 | C1 | 120.5° | 120.0° |
| C2 | C3 | H17 | 119.4° | 120.0° |
| C8 | C6 | C7 | 120.9° | 120.1° |
| C6 | C8 | H3 | 109.5° | 109.5° |
| C6 | C8 | H4 | 109.5° | 109.4° |
| C6 | C8 | H5 | 109.5° | 109.5° |
| C6 | C7 | C2 | 122.2° | 120.1° |
| C6 | C7 | H2 | 118.9° | 119.9° |
| C7 | C2 | C1 | 121.1° | 120.0° |
| C2 | C7 | H2 | 118.9° | 120.0° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H3 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.4° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H11 | C11 | H12 | 109.5° | 109.7° |
| H13 | C12 | H14 | 109.4° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.7° |
| H18 | C9 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C13 | C14 | H6 | 120.4° | 120.1° |
| O3 | C13 | C14 | H7 | 120.4° | 119.8° |
| C13 | O3 | C12 | C11 | 64.4° | 62.8° |
| O3 | C13 | C14 | N1 | 50.8° | 52.4° |
| O3 | C13 | H6 | H7 | 118.9° | 120.0° |
| C13 | O3 | C12 | H13 | 175.3° | 177.3° |
| C13 | O3 | C12 | H14 | 55.8° | 57.2° |
| O3 | C13 | C14 | H15 | 171.2° | 172.1° |
| O3 | C13 | C14 | H16 | 69.6° | 67.4° |
| C12 | O3 | C13 | C14 | 61.9° | 62.8° |
| O3 | C12 | C11 | H13 | 120.3° | 119.9° |
| O3 | C12 | C11 | H14 | 120.2° | 120.0° |
| O3 | C12 | C11 | N1 | 55.6° | 52.3° |
| C12 | O3 | C13 | H6 | 58.4° | 57.2° |
| C12 | O3 | C13 | H7 | 177.7° | 177.2° |
| O3 | C12 | C11 | H11 | 64.7° | 67.4° |
| O3 | C12 | C11 | H12 | 175.8° | 172.0° |
| O3 | C12 | H13 | H14 | 119.3° | 120.1° |
| C13 | C14 | N1 | H15 | 120.4° | 119.7° |
| C13 | C14 | N1 | H16 | 120.4° | 119.7° |
| C13 | C14 | N1 | C11 | 42.4° | 50.3° |
| C13 | C14 | N1 | C10 | 143.3° | 129.4° |
| C14 | C13 | H6 | H7 | 118.8° | 120.1° |
| C13 | C14 | H15 | H16 | 118.8° | 120.6° |
| C12 | C11 | N1 | C14 | 44.6° | 50.3° |
| C12 | C11 | N1 | H11 | 120.2° | 119.7° |
| C12 | C11 | N1 | H12 | 120.2° | 119.8° |
| C12 | C11 | N1 | C10 | 140.9° | 129.4° |
| C12 | C11 | H11 | H12 | 119.3° | 120.6° |
| C11 | C12 | H13 | H14 | 119.3° | 120.1° |
| C14 | N1 | C11 | C10 | 174.5° | 179.7° |
| C14 | N1 | C10 | C9 | 1.2° | 0.3° |
| C14 | N1 | C10 | O2 | 179.1° | 179.7° |
| N1 | C14 | C13 | H6 | 69.6° | 67.7° |
| N1 | C14 | C13 | H7 | 171.2° | 172.2° |
| C14 | N1 | C11 | H11 | 75.6° | 69.4° |
| C14 | N1 | C11 | H12 | 164.8° | 170.1° |
| N1 | C14 | H15 | H16 | 118.8° | 120.6° |
| C11 | N1 | C10 | C9 | 172.8° | 180.0° |
| C11 | N1 | C10 | O2 | 5.2° | 0.1° |
| N1 | C11 | H11 | H12 | 119.3° | 120.5° |
| N1 | C11 | C12 | H13 | 175.8° | 172.2° |
| N1 | C11 | C12 | H14 | 64.7° | 67.7° |
| C11 | N1 | C14 | H15 | 162.8° | 170.0° |
| C11 | N1 | C14 | H16 | 77.9° | 69.5° |
| N1 | C10 | C9 | O2 | 178.1° | 179.9° |
| N1 | C10 | C9 | O1 | 163.0° | 180.0° |
| C10 | N1 | C11 | H11 | 98.9° | 110.9° |
| C10 | N1 | C11 | H12 | 20.7° | 9.6° |
| C10 | N1 | C14 | H15 | 22.9° | 9.7° |
| C10 | N1 | C14 | H16 | 96.3° | 110.8° |
| N1 | C10 | C9 | H18 | 76.8° | 60.0° |
| N1 | C10 | C9 | H19 | 42.6° | 60.0° |
| C10 | C9 | O1 | H18 | 120.3° | 120.0° |
| C10 | C9 | O1 | H19 | 120.3° | 120.0° |
| C10 | C9 | O1 | C5 | 169.1° | 180.0° |
| C10 | C9 | H18 | H19 | 119.1° | 120.0° |
| O2 | C10 | C9 | O1 | 15.1° | 0.0° |
| O2 | C10 | C9 | H18 | 105.2° | 120.0° |
| O2 | C10 | C9 | H19 | 135.4° | 120.0° |
| C9 | O1 | C5 | C4 | 15.7° | 0.0° |
| C9 | O1 | C5 | C6 | 164.5° | 180.0° |
| O1 | C9 | H18 | H19 | 119.1° | 120.1° |
| O1 | C5 | C4 | C6 | 179.8° | 179.9° |
| O1 | C5 | C4 | C3 | 179.9° | 179.9° |
| O1 | C5 | C6 | C8 | 0.0° | 0.1° |
| O1 | C5 | C6 | C7 | 179.6° | 180.0° |
| O1 | C5 | C4 | H1 | 0.1° | 0.3° |
| C5 | O1 | C9 | H18 | 70.6° | 60.0° |
| C5 | O1 | C9 | H19 | 48.8° | 60.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C4 | C5 | C6 | C8 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.1° |
| C5 | C4 | C3 | H17 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C2 | H17 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.1° | 0.0° |
| C4 | C3 | C2 | C1 | 179.5° | 180.0° |
| C5 | C6 | C8 | C7 | 179.7° | 179.9° |
| C5 | C6 | C7 | C2 | 0.5° | 0.1° |
| C6 | C5 | C4 | H1 | 179.8° | 179.7° |
| C5 | C6 | C7 | H2 | 179.5° | 180.0° |
| C5 | C6 | C8 | H3 | 89.8° | 90.0° |
| C5 | C6 | C8 | H4 | 150.1° | 150.0° |
| C5 | C6 | C8 | H5 | 30.2° | 30.1° |
| C3 | C2 | C7 | C6 | 0.4° | 0.1° |
| C3 | C2 | C7 | C1 | 179.5° | 180.0° |
| C2 | C3 | C4 | H1 | 179.6° | 179.7° |
| C3 | C2 | C7 | H2 | 179.6° | 180.0° |
| C3 | C2 | C1 | H8 | 90.2° | 90.0° |
| C3 | C2 | C1 | H9 | 149.8° | 30.1° |
| C3 | C2 | C1 | H10 | 29.8° | 150.0° |
| C8 | C6 | C7 | C2 | 179.8° | 180.0° |
| C8 | C6 | C7 | H2 | 0.2° | 0.1° |
| C6 | C8 | H3 | H4 | 120.0° | 120.0° |
| C6 | C8 | H3 | H5 | 120.0° | 120.1° |
| C6 | C8 | H4 | H5 | 120.0° | 119.9° |
| C6 | C7 | C2 | H2 | 180.0° | 179.9° |
| C6 | C7 | C2 | C1 | 179.9° | 180.0° |
| C7 | C6 | C8 | H3 | 89.9° | 89.9° |
| C7 | C6 | C8 | H4 | 30.2° | 30.1° |
| C7 | C6 | C8 | H5 | 150.2° | 150.0° |
| C7 | C2 | C1 | H8 | 90.2° | 90.0° |
| C7 | C2 | C1 | H9 | 29.8° | 150.0° |
| C7 | C2 | C1 | H10 | 149.7° | 30.1° |
| C7 | C2 | C3 | H17 | 179.9° | 180.0° |
| C1 | C2 | C7 | H2 | 0.1° | 0.1° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | C3 | H17 | 0.6° | 0.0° |
| H1 | C4 | C3 | H17 | 0.4° | 0.3° |
| H3 | C8 | H4 | H5 | 120.0° | 120.0° |
| H6 | C13 | C14 | H15 | 50.8° | 52.0° |
| H6 | C13 | C14 | H16 | 170.0° | 172.6° |
| H7 | C13 | C14 | H15 | 68.4° | 68.1° |
| H7 | C13 | C14 | H16 | 50.8° | 52.5° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H11 | C11 | C12 | H13 | 55.6° | 52.5° |
| H11 | C11 | C12 | H14 | 175.1° | 172.6° |
| H12 | C11 | C12 | H13 | 64.0° | 68.0° |
| H12 | C11 | C12 | H14 | 55.5° | 52.1° |
