9OS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | O27 | sing | 1.43Å | 1.43Å | |
| O27 | C24 | sing | 1.36Å | 1.38Å | |
| C25 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | N21 | doub | 1.32Å | 1.34Å | Aromatic |
| C23 | C15 | sing | 1.51Å | 1.52Å | |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| N21 | C22 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | N12 | sing | 1.47Å | 1.48Å | |
| N12 | C11 | sing | 1.47Å | 1.47Å | |
| C11 | C08 | sing | 1.51Å | 1.52Å | |
| C08 | C09 | doub | 1.36Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.36Å | 1.40Å | Aromatic |
| N01 | C10 | doub | 1.34Å | 1.35Å | Aromatic |
| N01 | C02 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C05 | sing | 1.42Å | 1.39Å | Aromatic |
| N02 | C02 | sing | 1.39Å | 1.36Å | |
| C02 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.41Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.36Å | 1.40Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| N02 | H3 | sing | 0.97Å | 1.00Å | |
| N02 | H4 | sing | 0.97Å | 1.00Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| N12 | H10 | sing | 1.01Å | 1.00Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å | |
| C26 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | O27 | C24 | 121.0° | 117.0° |
| O27 | C28 | H19 | 109.5° | 109.5° |
| O27 | C28 | H20 | 109.5° | 109.5° |
| O27 | C28 | H21 | 109.5° | 109.5° |
| O27 | C24 | C25 | 119.6° | 120.9° |
| O27 | C24 | C23 | 121.7° | 120.8° |
| C24 | C25 | C26 | 119.6° | 119.1° |
| C25 | C24 | C23 | 118.7° | 118.3° |
| C24 | C25 | H22 | 120.2° | 120.5° |
| C25 | C26 | N21 | 120.4° | 120.8° |
| C26 | C25 | H22 | 120.2° | 120.4° |
| C25 | C26 | H23 | 119.8° | 119.6° |
| C24 | C23 | C15 | 121.0° | 120.5° |
| C24 | C23 | C22 | 119.2° | 119.1° |
| C26 | N21 | C22 | 121.6° | 121.9° |
| N21 | C26 | H23 | 119.8° | 119.6° |
| C15 | C23 | C22 | 119.8° | 120.4° |
| C23 | C15 | C14 | 112.1° | 109.5° |
| C23 | C15 | H16 | 108.8° | 109.4° |
| C23 | C15 | H17 | 108.8° | 109.5° |
| C23 | C22 | N21 | 120.5° | 120.8° |
| C23 | C22 | H18 | 119.7° | 119.6° |
| C15 | C14 | C13 | 110.7° | 109.5° |
| C15 | C14 | H14 | 109.1° | 109.5° |
| C15 | C14 | H15 | 109.2° | 109.4° |
| C14 | C15 | H16 | 108.8° | 109.5° |
| C14 | C15 | H17 | 108.8° | 109.5° |
| N21 | C22 | H18 | 119.7° | 119.6° |
| C14 | C13 | N12 | 114.6° | 109.5° |
| C14 | C13 | H12 | 108.2° | 109.5° |
| C14 | C13 | H13 | 108.2° | 109.5° |
| C13 | C14 | H14 | 109.1° | 109.5° |
| C13 | C14 | H15 | 109.1° | 109.5° |
| C13 | N12 | C11 | 103.8° | 111.0° |
| C13 | N12 | H10 | 110.9° | 111.0° |
| N12 | C13 | H12 | 108.2° | 109.5° |
| N12 | C13 | H13 | 108.2° | 109.4° |
| N12 | C11 | C08 | 119.4° | 109.5° |
| N12 | C11 | H1 | 106.9° | 109.5° |
| N12 | C11 | H2 | 107.0° | 109.5° |
| C11 | N12 | H10 | 110.9° | 111.0° |
| C11 | C08 | C09 | 115.3° | 119.5° |
| C11 | C08 | C07 | 126.1° | 119.5° |
| C08 | C11 | H1 | 106.9° | 109.4° |
| C08 | C11 | H2 | 106.9° | 109.5° |
| C09 | C08 | C07 | 118.6° | 121.0° |
| C08 | C09 | C10 | 121.1° | 119.7° |
| C08 | C09 | H9 | 119.4° | 120.1° |
| C08 | C07 | C06 | 120.6° | 120.9° |
| C08 | C07 | H8 | 119.7° | 119.5° |
| C09 | C10 | N01 | 117.8° | 121.0° |
| C09 | C10 | C05 | 120.6° | 119.1° |
| C10 | C09 | H9 | 119.5° | 120.1° |
| C07 | C06 | C05 | 119.7° | 119.6° |
| C07 | C06 | H7 | 120.1° | 120.2° |
| C06 | C07 | H8 | 119.7° | 119.6° |
| C10 | N01 | C02 | 121.4° | 121.2° |
| N01 | C10 | C05 | 121.6° | 119.9° |
| N01 | C02 | N02 | 118.4° | 119.2° |
| N01 | C02 | C03 | 119.3° | 121.5° |
| C10 | C05 | C06 | 119.4° | 119.6° |
| C10 | C05 | C04 | 118.6° | 119.2° |
| N02 | C02 | C03 | 122.3° | 119.3° |
| C02 | N02 | H3 | 109.5° | 119.9° |
| C02 | N02 | H4 | 109.4° | 120.1° |
| C02 | C03 | C04 | 120.5° | 119.9° |
| C02 | C03 | H5 | 119.8° | 120.1° |
| C06 | C05 | C04 | 122.0° | 121.2° |
| C05 | C06 | H7 | 120.2° | 120.2° |
| C05 | C04 | C03 | 118.7° | 118.3° |
| C05 | C04 | H6 | 120.7° | 120.9° |
| C04 | C03 | H5 | 119.7° | 120.1° |
| C03 | C04 | H6 | 120.7° | 120.8° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H3 | N02 | H4 | 109.4° | 120.0° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.4° |
| H19 | C28 | H20 | 109.4° | 109.4° |
| H19 | C28 | H21 | 109.5° | 109.5° |
| H20 | C28 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | O27 | C24 | C25 | 20.4° | 0.1° |
| C28 | O27 | C24 | C23 | 159.1° | 180.0° |
| O27 | C28 | H19 | H20 | 120.0° | 120.0° |
| O27 | C28 | H19 | H21 | 120.0° | 120.0° |
| O27 | C28 | H20 | H21 | 120.0° | 120.0° |
| O27 | C24 | C25 | C23 | 179.5° | 180.0° |
| O27 | C24 | C25 | C26 | 179.7° | 180.0° |
| O27 | C24 | C23 | C15 | 0.6° | 0.0° |
| O27 | C24 | C23 | C22 | 179.9° | 179.8° |
| C24 | O27 | C28 | H19 | 180.0° | 180.0° |
| C24 | O27 | C28 | H20 | 60.0° | 60.0° |
| C24 | O27 | C28 | H21 | 60.0° | 60.0° |
| O27 | C24 | C25 | H22 | 0.3° | 0.1° |
| C24 | C25 | C26 | H22 | 180.0° | 179.9° |
| C24 | C25 | C26 | N21 | 0.0° | 0.3° |
| C25 | C24 | C23 | C15 | 179.9° | 180.0° |
| C25 | C24 | C23 | C22 | 0.4° | 0.3° |
| C24 | C25 | C26 | H23 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.2° | 0.0° |
| C25 | C26 | N21 | H23 | 180.0° | 179.7° |
| C25 | C26 | N21 | C22 | 0.1° | 0.4° |
| C24 | C23 | C15 | C22 | 179.5° | 179.7° |
| C24 | C23 | C15 | C14 | 147.3° | 84.7° |
| C24 | C23 | C22 | N21 | 0.4° | 0.2° |
| C24 | C23 | C15 | H16 | 27.0° | 35.3° |
| C24 | C23 | C15 | H17 | 92.3° | 155.2° |
| C24 | C23 | C22 | H18 | 179.6° | 179.8° |
| C23 | C24 | C25 | H22 | 179.8° | 179.9° |
| C26 | N21 | C22 | C23 | 0.1° | 0.1° |
| C26 | N21 | C22 | H18 | 179.9° | 179.9° |
| N21 | C26 | C25 | H22 | 180.0° | 179.6° |
| C23 | C15 | C14 | H16 | 120.4° | 120.0° |
| C23 | C15 | C14 | H17 | 120.4° | 120.0° |
| C15 | C23 | C22 | N21 | 179.9° | 180.0° |
| C23 | C15 | C14 | C13 | 140.7° | 180.0° |
| C23 | C15 | C14 | H14 | 20.5° | 60.0° |
| C23 | C15 | C14 | H15 | 99.2° | 60.0° |
| C23 | C15 | H16 | H17 | 118.8° | 119.9° |
| C15 | C23 | C22 | H18 | 0.1° | 0.0° |
| C22 | C23 | C15 | C14 | 33.2° | 95.0° |
| C23 | C22 | N21 | H18 | 180.0° | 180.0° |
| C22 | C23 | C15 | H16 | 153.5° | 144.9° |
| C22 | C23 | C15 | H17 | 87.2° | 25.0° |
| C15 | C14 | C13 | H14 | 120.2° | 120.0° |
| C15 | C14 | C13 | H15 | 120.2° | 120.0° |
| C15 | C14 | C13 | N12 | 129.5° | 180.0° |
| C15 | C14 | C13 | H12 | 8.8° | 60.0° |
| C15 | C14 | C13 | H13 | 109.7° | 60.0° |
| C15 | C14 | H14 | H15 | 119.4° | 119.9° |
| C14 | C15 | H16 | H17 | 118.8° | 120.0° |
| C22 | N21 | C26 | H23 | 179.9° | 180.0° |
| C14 | C13 | N12 | H12 | 120.8° | 120.0° |
| C14 | C13 | N12 | H13 | 120.7° | 120.0° |
| C14 | C13 | N12 | C11 | 175.8° | 180.0° |
| C14 | C13 | N12 | H10 | 56.7° | 56.1° |
| C14 | C13 | H12 | H13 | 117.7° | 120.0° |
| C13 | C14 | H14 | H15 | 119.4° | 120.0° |
| C13 | C14 | C15 | H16 | 99.0° | 59.9° |
| C13 | C14 | C15 | H17 | 20.3° | 60.0° |
| C13 | N12 | C11 | H10 | 119.1° | 123.9° |
| C13 | N12 | C11 | C08 | 175.9° | 180.0° |
| C13 | N12 | C11 | H1 | 62.7° | 60.0° |
| C13 | N12 | C11 | H2 | 54.5° | 60.0° |
| N12 | C13 | H12 | H13 | 117.7° | 119.9° |
| N12 | C13 | C14 | H14 | 110.3° | 60.0° |
| N12 | C13 | C14 | H15 | 9.3° | 60.1° |
| N12 | C11 | C08 | H1 | 121.4° | 120.0° |
| N12 | C11 | C08 | H2 | 121.4° | 120.0° |
| N12 | C11 | C08 | C09 | 144.2° | 90.0° |
| N12 | C11 | C08 | C07 | 36.6° | 90.5° |
| N12 | C11 | H1 | H2 | 115.5° | 120.0° |
| C11 | N12 | C13 | H12 | 63.4° | 60.0° |
| C11 | N12 | C13 | H13 | 55.1° | 60.0° |
| C11 | C08 | C09 | C07 | 179.3° | 179.6° |
| C11 | C08 | C09 | C10 | 179.8° | 180.0° |
| C11 | C08 | C07 | C06 | 178.7° | 179.8° |
| C08 | C11 | H1 | H2 | 115.5° | 120.0° |
| C11 | C08 | C07 | H8 | 1.3° | 0.2° |
| C11 | C08 | C09 | H9 | 0.2° | 0.1° |
| C08 | C11 | N12 | H10 | 56.8° | 56.0° |
| C08 | C09 | C10 | H9 | 180.0° | 179.9° |
| C09 | C08 | C07 | C06 | 0.4° | 0.2° |
| C08 | C09 | C10 | N01 | 179.8° | 179.8° |
| C08 | C09 | C10 | C05 | 1.1° | 0.4° |
| C09 | C08 | C11 | H1 | 22.8° | 150.0° |
| C09 | C08 | C11 | H2 | 94.4° | 30.1° |
| C09 | C08 | C07 | H8 | 179.6° | 179.8° |
| C07 | C08 | C09 | C10 | 0.5° | 0.4° |
| C08 | C07 | C06 | H8 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.7° | 0.0° |
| C07 | C08 | C11 | H1 | 158.0° | 29.5° |
| C07 | C08 | C11 | H2 | 84.8° | 149.5° |
| C08 | C07 | C06 | H7 | 179.2° | 180.0° |
| C07 | C08 | C09 | H9 | 179.5° | 179.5° |
| C09 | C10 | N01 | C05 | 179.0° | 179.8° |
| C09 | C10 | N01 | C02 | 179.5° | 179.8° |
| C09 | C10 | C05 | C06 | 0.8° | 0.2° |
| C09 | C10 | C05 | C04 | 179.0° | 179.8° |
| C07 | C06 | C05 | C10 | 0.1° | 0.0° |
| C07 | C06 | C05 | H7 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 179.9° | 180.0° |
| C10 | N01 | C02 | N02 | 178.9° | 180.0° |
| C10 | N01 | C02 | C03 | 1.7° | 0.0° |
| N01 | C10 | C05 | C06 | 179.8° | 180.0° |
| N01 | C10 | C05 | C04 | 0.0° | 0.0° |
| N01 | C10 | C09 | H9 | 0.2° | 0.3° |
| C02 | N01 | C10 | C05 | 0.4° | 0.0° |
| N01 | C02 | N02 | C03 | 179.4° | 180.0° |
| N01 | C02 | C03 | C04 | 2.6° | 0.0° |
| N01 | C02 | N02 | H3 | 0.0° | 180.0° |
| N01 | C02 | N02 | H4 | 120.0° | 0.1° |
| N01 | C02 | C03 | H5 | 177.4° | 180.0° |
| C10 | C05 | C06 | C04 | 179.8° | 180.0° |
| C10 | C05 | C04 | C03 | 0.9° | 0.0° |
| C10 | C05 | C04 | H6 | 179.2° | 180.0° |
| C10 | C05 | C06 | H7 | 179.9° | 180.0° |
| C05 | C10 | C09 | H9 | 178.8° | 179.5° |
| N02 | C02 | C03 | C04 | 178.0° | 180.0° |
| C02 | N02 | H3 | H4 | 120.0° | 179.9° |
| N02 | C02 | C03 | H5 | 1.9° | 0.0° |
| C02 | C03 | C04 | C05 | 2.1° | 0.0° |
| C02 | C03 | C04 | H5 | 180.0° | 180.0° |
| C03 | C02 | N02 | H3 | 179.4° | 0.1° |
| C03 | C02 | N02 | H4 | 59.4° | 180.0° |
| C02 | C03 | C04 | H6 | 177.9° | 180.0° |
| C06 | C05 | C04 | C03 | 179.0° | 179.9° |
| C06 | C05 | C04 | H6 | 1.0° | 0.0° |
| C05 | C06 | C07 | H8 | 179.3° | 180.0° |
| C05 | C04 | C03 | H6 | 180.0° | 180.0° |
| C05 | C04 | C03 | H5 | 177.9° | 180.0° |
| C04 | C05 | C06 | H7 | 0.0° | 0.0° |
| H1 | C11 | N12 | H10 | 178.2° | 64.0° |
| H2 | C11 | N12 | H10 | 64.6° | 176.0° |
| H5 | C03 | C04 | H6 | 2.1° | 0.0° |
| H7 | C06 | C07 | H8 | 0.8° | 0.0° |
| H10 | N12 | C13 | H12 | 177.5° | 64.0° |
| H10 | N12 | C13 | H13 | 64.0° | 176.0° |
| H12 | C13 | C14 | H14 | 128.9° | 180.0° |
| H12 | C13 | C14 | H15 | 111.4° | 60.0° |
| H13 | C13 | C14 | H14 | 10.4° | 60.0° |
| H13 | C13 | C14 | H15 | 130.1° | 180.0° |
| H14 | C14 | C15 | H16 | 140.9° | 180.0° |
| H14 | C14 | C15 | H17 | 99.9° | 60.0° |
| H15 | C14 | C15 | H16 | 21.2° | 60.0° |
| H15 | C14 | C15 | H17 | 140.5° | 180.0° |
| H19 | C28 | H20 | H21 | 120.0° | 120.0° |
| H22 | C25 | C26 | H23 | 0.0° | 0.1° |
