SQC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | O11 | sing | 1.43Å | 1.38Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| O11 | C12 | sing | 1.43Å | 1.39Å | |
| C09 | N08 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| N08 | C07 | sing | 1.39Å | 1.47Å | |
| N08 | C13 | sing | 1.47Å | 1.47Å | |
| C14 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.37Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| O01 | C02 | doub | 1.22Å | 1.18Å | |
| C06 | C05 | doub | 1.37Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.47Å | 1.55Å | |
| C02 | C03 | sing | 1.47Å | 1.53Å | |
| C02 | C25 | sing | 1.48Å | 1.53Å | |
| C03 | C16 | doub | 1.40Å | 1.53Å | |
| C25 | C16 | sing | 1.47Å | 1.53Å | |
| C25 | O26 | doub | 1.22Å | 1.19Å | |
| C16 | N17 | sing | 1.37Å | 1.46Å | |
| N17 | C18 | sing | 1.46Å | 1.46Å | |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| C19 | N24 | doub | 1.32Å | 1.32Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| N24 | C23 | sing | 1.32Å | 1.32Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| N17 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C10 | C09 | 112.6° | 109.3° |
| C10 | O11 | C12 | 112.7° | 113.7° |
| O11 | C10 | H6 | 108.7° | 109.6° |
| O11 | C10 | H7 | 108.7° | 109.5° |
| C10 | C09 | N08 | 112.0° | 109.3° |
| C10 | C09 | H4 | 108.8° | 109.5° |
| C10 | C09 | H5 | 108.8° | 109.5° |
| C09 | C10 | H6 | 108.7° | 109.5° |
| C09 | C10 | H7 | 108.7° | 109.4° |
| O11 | C12 | C13 | 112.4° | 109.3° |
| O11 | C12 | H8 | 108.7° | 109.5° |
| O11 | C12 | H9 | 108.8° | 109.5° |
| C09 | N08 | C07 | 122.3° | 111.0° |
| C09 | N08 | C13 | 107.1° | 110.8° |
| N08 | C09 | H4 | 108.8° | 109.5° |
| N08 | C09 | H5 | 108.8° | 109.5° |
| C12 | C13 | N08 | 112.4° | 109.3° |
| C13 | C12 | H8 | 108.7° | 109.5° |
| C13 | C12 | H9 | 108.7° | 109.5° |
| C12 | C13 | H10 | 108.7° | 109.5° |
| C12 | C13 | H11 | 108.7° | 109.5° |
| C07 | N08 | C13 | 122.2° | 111.0° |
| N08 | C07 | C14 | 120.2° | 120.0° |
| N08 | C07 | C06 | 120.3° | 119.9° |
| N08 | C13 | H10 | 108.7° | 109.5° |
| N08 | C13 | H11 | 108.7° | 109.5° |
| C07 | C14 | C15 | 120.2° | 120.1° |
| C14 | C07 | C06 | 119.5° | 120.2° |
| C07 | C14 | H12 | 119.9° | 119.9° |
| C14 | C15 | C04 | 120.2° | 120.0° |
| C15 | C14 | H12 | 119.9° | 120.0° |
| C14 | C15 | H13 | 119.9° | 120.0° |
| C07 | C06 | C05 | 120.3° | 120.1° |
| C07 | C06 | H3 | 119.8° | 120.0° |
| C15 | C04 | C05 | 119.9° | 119.9° |
| C15 | C04 | C03 | 119.5° | 120.1° |
| C04 | C15 | H13 | 119.9° | 120.0° |
| O01 | C02 | C03 | 134.9° | 135.0° |
| O01 | C02 | C25 | 134.7° | 135.0° |
| C06 | C05 | C04 | 120.0° | 119.8° |
| C06 | C05 | H2 | 120.0° | 120.1° |
| C05 | C06 | H3 | 119.9° | 119.9° |
| C05 | C04 | C03 | 120.7° | 120.1° |
| C04 | C05 | H2 | 120.0° | 120.1° |
| C04 | C03 | C02 | 134.1° | 135.0° |
| C04 | C03 | C16 | 136.3° | 135.0° |
| C03 | C02 | C25 | 90.4° | 90.0° |
| C02 | C03 | C16 | 89.6° | 90.0° |
| C02 | C25 | C16 | 89.8° | 86.9° |
| C02 | C25 | O26 | 135.1° | 136.6° |
| C03 | C16 | C25 | 90.3° | 93.2° |
| C03 | C16 | N17 | 136.1° | 133.4° |
| C16 | C25 | O26 | 135.1° | 136.6° |
| C25 | C16 | N17 | 133.6° | 133.4° |
| C16 | N17 | C18 | 119.6° | 120.0° |
| C16 | N17 | H1 | 106.9° | 120.0° |
| N17 | C18 | C19 | 110.5° | 109.5° |
| N17 | C18 | H14 | 109.2° | 109.4° |
| N17 | C18 | H15 | 109.2° | 109.5° |
| C18 | N17 | H1 | 106.9° | 120.0° |
| C18 | C19 | N24 | 120.5° | 119.6° |
| C18 | C19 | C20 | 118.9° | 119.6° |
| C19 | C18 | H14 | 109.2° | 109.5° |
| C19 | C18 | H15 | 109.2° | 109.5° |
| N24 | C19 | C20 | 120.6° | 120.8° |
| C19 | N24 | C23 | 121.4° | 121.7° |
| C19 | C20 | C21 | 120.2° | 119.2° |
| C19 | C20 | H16 | 119.9° | 120.4° |
| N24 | C23 | C22 | 120.5° | 120.8° |
| N24 | C23 | H19 | 119.8° | 119.6° |
| C20 | C21 | C22 | 117.2° | 118.4° |
| C21 | C20 | H16 | 119.9° | 120.4° |
| C20 | C21 | H17 | 121.4° | 120.8° |
| C23 | C22 | C21 | 120.1° | 119.2° |
| C23 | C22 | H18 | 119.9° | 120.4° |
| C22 | C23 | H19 | 119.8° | 119.7° |
| C22 | C21 | H17 | 121.4° | 120.8° |
| C21 | C22 | H18 | 119.9° | 120.4° |
| H4 | C09 | H5 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.6° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C10 | C09 | H6 | 120.5° | 120.0° |
| O11 | C10 | C09 | H7 | 120.5° | 119.9° |
| O11 | C10 | C09 | N08 | 55.6° | 56.8° |
| C10 | O11 | C12 | C13 | 53.6° | 58.7° |
| O11 | C10 | C09 | H4 | 176.0° | 176.8° |
| O11 | C10 | C09 | H5 | 64.7° | 63.2° |
| O11 | C10 | H6 | H7 | 118.6° | 120.2° |
| C10 | O11 | C12 | H8 | 174.0° | 61.3° |
| C10 | O11 | C12 | H9 | 66.9° | 178.7° |
| C09 | C10 | O11 | C12 | 54.0° | 58.6° |
| C10 | C09 | N08 | H4 | 120.4° | 120.0° |
| C10 | C09 | N08 | H5 | 120.4° | 119.9° |
| C10 | C09 | N08 | C07 | 157.0° | 177.6° |
| C10 | C09 | N08 | C13 | 54.3° | 58.5° |
| C10 | C09 | H4 | H5 | 118.8° | 120.1° |
| C09 | C10 | H6 | H7 | 118.6° | 120.0° |
| O11 | C12 | C13 | H8 | 120.4° | 120.0° |
| O11 | C12 | C13 | H9 | 120.5° | 120.0° |
| O11 | C12 | C13 | N08 | 55.1° | 56.8° |
| C12 | O11 | C10 | H6 | 66.5° | 178.6° |
| C12 | O11 | C10 | H7 | 174.4° | 61.2° |
| O11 | C12 | H8 | H9 | 118.7° | 120.1° |
| O11 | C12 | C13 | H10 | 65.4° | 63.1° |
| O11 | C12 | C13 | H11 | 175.5° | 176.8° |
| C09 | N08 | C13 | C12 | 54.3° | 58.6° |
| C09 | N08 | C07 | C13 | 144.1° | 123.7° |
| C09 | N08 | C07 | C14 | 4.3° | 0.0° |
| C09 | N08 | C07 | C06 | 176.1° | 180.0° |
| N08 | C09 | H4 | H5 | 118.8° | 120.1° |
| N08 | C09 | C10 | H6 | 64.8° | 176.8° |
| N08 | C09 | C10 | H7 | 176.1° | 63.1° |
| C09 | N08 | C13 | H10 | 66.2° | 61.4° |
| C09 | N08 | C13 | H11 | 174.7° | 178.5° |
| C12 | C13 | N08 | C07 | 157.0° | 177.6° |
| C12 | C13 | N08 | H10 | 120.5° | 119.9° |
| C12 | C13 | N08 | H11 | 120.4° | 120.0° |
| C13 | C12 | H8 | H9 | 118.6° | 120.1° |
| C12 | C13 | H10 | H11 | 118.6° | 120.1° |
| N08 | C07 | C14 | C06 | 179.7° | 180.0° |
| N08 | C07 | C14 | C15 | 179.9° | 179.7° |
| N08 | C07 | C06 | C05 | 180.0° | 180.0° |
| N08 | C07 | C06 | H3 | 0.0° | 0.1° |
| C07 | N08 | C09 | H4 | 36.6° | 57.6° |
| C07 | N08 | C09 | H5 | 82.6° | 62.5° |
| C07 | N08 | C13 | H10 | 82.5° | 62.4° |
| C07 | N08 | C13 | H11 | 36.6° | 57.6° |
| N08 | C07 | C14 | H12 | 0.1° | 0.1° |
| C13 | N08 | C07 | C14 | 139.8° | 123.6° |
| C13 | N08 | C07 | C06 | 39.9° | 56.3° |
| C13 | N08 | C09 | H4 | 174.7° | 178.5° |
| C13 | N08 | C09 | H5 | 66.1° | 61.4° |
| N08 | C13 | C12 | H8 | 175.5° | 63.1° |
| N08 | C13 | C12 | H9 | 65.4° | 176.8° |
| N08 | C13 | H10 | H11 | 118.6° | 120.1° |
| C07 | C14 | C15 | H12 | 180.0° | 179.7° |
| C07 | C14 | C15 | C04 | 0.4° | 0.6° |
| C14 | C07 | C06 | C05 | 0.4° | 0.0° |
| C14 | C07 | C06 | H3 | 179.6° | 180.0° |
| C07 | C14 | C15 | H13 | 179.6° | 180.0° |
| C15 | C14 | C07 | C06 | 0.3° | 0.3° |
| C14 | C15 | C04 | H13 | 180.0° | 179.4° |
| C14 | C15 | C04 | C05 | 0.6° | 0.6° |
| C14 | C15 | C04 | C03 | 179.5° | 179.7° |
| C07 | C06 | C05 | H3 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 0.6° | 0.0° |
| C07 | C06 | C05 | H2 | 179.4° | 180.0° |
| C06 | C07 | C14 | H12 | 179.8° | 180.0° |
| C15 | C04 | C05 | C06 | 0.7° | 0.3° |
| C15 | C04 | C05 | C03 | 178.9° | 179.7° |
| C15 | C04 | C03 | C02 | 25.4° | 114.8° |
| C15 | C04 | C03 | C16 | 156.1° | 65.3° |
| C15 | C04 | C05 | H2 | 179.3° | 179.7° |
| C04 | C15 | C14 | H12 | 179.6° | 179.7° |
| O01 | C02 | C03 | C04 | 0.9° | 0.3° |
| O01 | C02 | C03 | C25 | 179.7° | 179.7° |
| O01 | C02 | C03 | C16 | 179.8° | 179.7° |
| O01 | C02 | C25 | C16 | 179.8° | 179.7° |
| O01 | C02 | C25 | O26 | 0.3° | 0.3° |
| C06 | C05 | C04 | H2 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 179.6° | 180.0° |
| C05 | C04 | C03 | C02 | 153.5° | 65.0° |
| C05 | C04 | C03 | C16 | 25.0° | 115.0° |
| C04 | C05 | C06 | H3 | 179.4° | 180.0° |
| C05 | C04 | C15 | H13 | 179.4° | 180.0° |
| C04 | C03 | C02 | C16 | 179.0° | 180.0° |
| C04 | C03 | C02 | C25 | 179.4° | 180.0° |
| C04 | C03 | C16 | C25 | 179.4° | 180.0° |
| C04 | C03 | C16 | N17 | 1.2° | 0.0° |
| C03 | C04 | C05 | H2 | 0.4° | 0.0° |
| C03 | C04 | C15 | H13 | 0.5° | 0.3° |
| C03 | C02 | C25 | C16 | 0.4° | 0.0° |
| C03 | C02 | C25 | O26 | 180.0° | 179.9° |
| C02 | C03 | C16 | N17 | 179.8° | 180.0° |
| C02 | C25 | C16 | O26 | 179.5° | 180.0° |
| C02 | C25 | C16 | N17 | 179.8° | 180.0° |
| C03 | C16 | C25 | N17 | 179.4° | 180.0° |
| C03 | C16 | C25 | O26 | 180.0° | 179.9° |
| C03 | C16 | N17 | C18 | 179.6° | 179.9° |
| C03 | C16 | N17 | H1 | 58.2° | 0.0° |
| C25 | C16 | N17 | C18 | 0.5° | 0.0° |
| C25 | C16 | N17 | H1 | 121.0° | 180.0° |
| O26 | C25 | C16 | N17 | 0.6° | 0.0° |
| C16 | N17 | C18 | H1 | 121.5° | 180.0° |
| C16 | N17 | C18 | C19 | 154.4° | 180.0° |
| C16 | N17 | C18 | H14 | 85.5° | 60.0° |
| C16 | N17 | C18 | H15 | 34.2° | 60.0° |
| N17 | C18 | C19 | H14 | 120.2° | 120.0° |
| N17 | C18 | C19 | H15 | 120.1° | 120.0° |
| N17 | C18 | C19 | N24 | 99.3° | 85.0° |
| N17 | C18 | C19 | C20 | 80.9° | 95.3° |
| N17 | C18 | H14 | H15 | 119.5° | 120.0° |
| C18 | C19 | N24 | C20 | 179.7° | 179.7° |
| C18 | C19 | N24 | C23 | 179.9° | 179.7° |
| C18 | C19 | C20 | C21 | 179.9° | 180.0° |
| C19 | C18 | H14 | H15 | 119.5° | 120.0° |
| C18 | C19 | C20 | H16 | 0.1° | 0.0° |
| C19 | C18 | N17 | H1 | 32.9° | 0.1° |
| N24 | C19 | C20 | C21 | 0.1° | 0.3° |
| C19 | N24 | C23 | C22 | 0.0° | 0.5° |
| N24 | C19 | C18 | H14 | 20.8° | 35.0° |
| N24 | C19 | C18 | H15 | 140.5° | 155.0° |
| N24 | C19 | C20 | H16 | 179.9° | 179.7° |
| C19 | N24 | C23 | H19 | 180.0° | 179.6° |
| C20 | C19 | N24 | C23 | 0.2° | 0.6° |
| C19 | C20 | C21 | H16 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C20 | C19 | C18 | H14 | 158.9° | 144.7° |
| C20 | C19 | C18 | H15 | 39.2° | 24.7° |
| C19 | C20 | C21 | H17 | 180.0° | 180.0° |
| N24 | C23 | C22 | H19 | 180.0° | 179.8° |
| N24 | C23 | C22 | C21 | 0.1° | 0.2° |
| N24 | C23 | C22 | H18 | 179.9° | 179.7° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H17 | 180.0° | 180.0° |
| C20 | C21 | C22 | H18 | 179.9° | 180.0° |
| C23 | C22 | C21 | H18 | 180.0° | 180.0° |
| C23 | C22 | C21 | H17 | 179.9° | 180.0° |
| C22 | C21 | C20 | H16 | 180.0° | 180.0° |
| C21 | C22 | C23 | H19 | 179.9° | 180.0° |
| H2 | C05 | C06 | H3 | 0.6° | 0.0° |
| H4 | C09 | C10 | H6 | 55.6° | 63.2° |
| H4 | C09 | C10 | H7 | 63.5° | 56.9° |
| H5 | C09 | C10 | H6 | 174.8° | 56.8° |
| H5 | C09 | C10 | H7 | 55.7° | 176.9° |
| H8 | C12 | C13 | H10 | 55.1° | 176.9° |
| H8 | C12 | C13 | H11 | 64.1° | 56.9° |
| H9 | C12 | C13 | H10 | 174.2° | 56.9° |
| H9 | C12 | C13 | H11 | 55.0° | 63.2° |
| H12 | C14 | C15 | H13 | 0.3° | 0.3° |
| H14 | C18 | N17 | H1 | 153.0° | 120.1° |
| H15 | C18 | N17 | H1 | 87.3° | 120.0° |
| H16 | C20 | C21 | H17 | 0.0° | 0.0° |
| H17 | C21 | C22 | H18 | 0.1° | 0.0° |
| H18 | C22 | C23 | H19 | 0.1° | 0.1° |
