OSJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | C30 | sing | 1.53Å | 1.52Å | |
| C30 | O29 | sing | 1.43Å | 1.43Å | |
| O29 | C24 | sing | 1.36Å | 1.38Å | |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C27 | sing | 1.51Å | 1.53Å | |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C08 | sing | 1.48Å | 1.50Å | |
| C27 | N28 | sing | 1.47Å | 1.48Å | |
| C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| N01 | C10 | doub | 1.34Å | 1.35Å | Aromatic |
| N01 | C02 | sing | 1.32Å | 1.36Å | Aromatic |
| C10 | C05 | sing | 1.42Å | 1.39Å | Aromatic |
| N02 | C02 | sing | 1.39Å | 1.35Å | |
| C07 | C06 | doub | 1.36Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.41Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.41Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.36Å | 1.39Å | Aromatic |
| C04 | C11 | sing | 1.51Å | 1.50Å | |
| N28 | H1 | sing | 1.01Å | 1.00Å | |
| N28 | H2 | sing | 1.01Å | 1.00Å | |
| C27 | H4 | sing | 1.09Å | 1.10Å | |
| C27 | H5 | sing | 1.09Å | 1.10Å | |
| C30 | H6 | sing | 1.09Å | 1.10Å | |
| C30 | H7 | sing | 1.09Å | 1.10Å | |
| C31 | H8 | sing | 1.09Å | 1.10Å | |
| C31 | H9 | sing | 1.09Å | 1.10Å | |
| C31 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| C09 | H14 | sing | 1.08Å | 1.08Å | |
| C06 | H15 | sing | 1.08Å | 1.08Å | |
| C07 | H16 | sing | 1.08Å | 1.08Å | |
| N02 | H17 | sing | 0.97Å | 1.00Å | |
| N02 | H18 | sing | 0.97Å | 1.00Å | |
| C03 | H19 | sing | 1.08Å | 1.08Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C30 | O29 | 111.4° | 109.5° |
| C31 | C30 | H6 | 109.0° | 109.4° |
| C31 | C30 | H7 | 109.0° | 109.4° |
| C30 | C31 | H8 | 109.5° | 109.5° |
| C30 | C31 | H9 | 109.5° | 109.4° |
| C30 | C31 | H10 | 109.5° | 109.5° |
| C30 | O29 | C24 | 120.2° | 117.0° |
| O29 | C30 | H6 | 109.0° | 109.5° |
| O29 | C30 | H7 | 109.0° | 109.5° |
| O29 | C24 | C23 | 119.4° | 119.9° |
| O29 | C24 | C25 | 121.7° | 120.0° |
| C24 | C23 | C22 | 121.7° | 120.1° |
| C23 | C24 | C25 | 118.9° | 120.1° |
| C24 | C23 | H11 | 119.2° | 120.0° |
| C23 | C22 | C21 | 120.4° | 119.9° |
| C22 | C23 | H11 | 119.2° | 119.9° |
| C23 | C22 | H12 | 119.8° | 120.1° |
| C24 | C25 | C27 | 121.5° | 120.0° |
| C24 | C25 | C26 | 118.8° | 120.1° |
| C22 | C21 | C26 | 117.6° | 119.9° |
| C22 | C21 | C08 | 121.8° | 120.1° |
| C21 | C22 | H12 | 119.8° | 120.0° |
| C27 | C25 | C26 | 119.7° | 120.0° |
| C25 | C27 | N28 | 113.9° | 109.5° |
| C25 | C27 | H4 | 108.4° | 109.4° |
| C25 | C27 | H5 | 108.4° | 109.5° |
| C25 | C26 | C21 | 122.5° | 120.0° |
| C25 | C26 | H13 | 118.7° | 120.0° |
| C26 | C21 | C08 | 120.2° | 120.1° |
| C21 | C26 | H13 | 118.8° | 120.0° |
| C21 | C08 | C09 | 123.8° | 119.7° |
| C21 | C08 | C07 | 117.7° | 119.6° |
| C27 | N28 | H1 | 109.5° | 111.0° |
| C27 | N28 | H2 | 109.4° | 111.0° |
| N28 | C27 | H4 | 108.4° | 109.5° |
| N28 | C27 | H5 | 108.3° | 109.5° |
| C08 | C09 | C10 | 120.1° | 119.6° |
| C09 | C08 | C07 | 118.3° | 120.7° |
| C08 | C09 | H14 | 119.9° | 120.2° |
| C09 | C10 | N01 | 121.5° | 120.9° |
| C09 | C10 | C05 | 120.2° | 119.2° |
| C10 | C09 | H14 | 120.0° | 120.2° |
| C08 | C07 | C06 | 121.9° | 120.7° |
| C08 | C07 | H16 | 119.1° | 119.7° |
| C10 | N01 | C02 | 122.8° | 121.3° |
| N01 | C10 | C05 | 118.2° | 119.9° |
| N01 | C02 | N02 | 120.1° | 119.3° |
| N01 | C02 | C03 | 120.1° | 121.5° |
| C10 | C05 | C06 | 120.0° | 119.9° |
| C10 | C05 | C04 | 120.5° | 119.1° |
| N02 | C02 | C03 | 119.8° | 119.2° |
| C02 | N02 | H17 | 109.5° | 120.0° |
| C02 | N02 | H18 | 109.5° | 120.0° |
| C07 | C06 | C05 | 119.5° | 120.0° |
| C07 | C06 | H15 | 120.3° | 120.1° |
| C06 | C07 | H16 | 119.1° | 119.6° |
| C02 | C03 | C04 | 118.5° | 119.9° |
| C02 | C03 | H19 | 120.7° | 120.1° |
| C06 | C05 | C04 | 119.6° | 121.1° |
| C05 | C06 | H15 | 120.3° | 120.0° |
| C05 | C04 | C03 | 119.9° | 118.3° |
| C05 | C04 | C11 | 119.2° | 120.8° |
| C03 | C04 | C11 | 120.9° | 120.8° |
| C04 | C03 | H19 | 120.8° | 120.1° |
| C04 | C11 | H20 | 109.5° | 109.5° |
| C04 | C11 | H21 | 109.5° | 109.5° |
| C04 | C11 | H22 | 109.5° | 109.5° |
| H1 | N28 | H2 | 109.5° | 110.9° |
| H4 | C27 | H5 | 109.5° | 109.5° |
| H6 | C30 | H7 | 109.4° | 109.5° |
| H8 | C31 | H9 | 109.4° | 109.5° |
| H8 | C31 | H10 | 109.5° | 109.5° |
| H9 | C31 | H10 | 109.5° | 109.5° |
| H17 | N02 | H18 | 109.5° | 119.9° |
| H20 | C11 | H21 | 109.5° | 109.5° |
| H20 | C11 | H22 | 109.4° | 109.5° |
| H21 | C11 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C30 | O29 | H6 | 120.3° | 120.0° |
| C31 | C30 | O29 | H7 | 120.3° | 120.0° |
| C31 | C30 | O29 | C24 | 104.9° | 180.0° |
| C31 | C30 | H6 | H7 | 119.1° | 119.9° |
| C30 | C31 | H8 | H9 | 120.0° | 120.0° |
| C30 | C31 | H8 | H10 | 120.0° | 120.0° |
| C30 | C31 | H9 | H10 | 120.0° | 119.9° |
| C30 | O29 | C24 | C23 | 28.5° | 0.1° |
| C30 | O29 | C24 | C25 | 150.9° | 180.0° |
| O29 | C30 | H6 | H7 | 119.1° | 120.1° |
| O29 | C30 | C31 | H8 | 180.0° | 180.0° |
| O29 | C30 | C31 | H9 | 60.0° | 60.0° |
| O29 | C30 | C31 | H10 | 60.0° | 59.9° |
| O29 | C24 | C23 | C25 | 179.5° | 179.9° |
| O29 | C24 | C23 | C22 | 179.7° | 180.0° |
| O29 | C24 | C25 | C27 | 0.3° | 0.0° |
| O29 | C24 | C25 | C26 | 179.8° | 179.7° |
| C24 | O29 | C30 | H6 | 15.4° | 60.1° |
| C24 | O29 | C30 | H7 | 134.8° | 60.0° |
| O29 | C24 | C23 | H11 | 0.3° | 0.1° |
| C24 | C23 | C22 | H11 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 2.5° | 0.1° |
| C23 | C24 | C25 | C27 | 179.7° | 180.0° |
| C23 | C24 | C25 | C26 | 0.8° | 0.2° |
| C24 | C23 | C22 | H12 | 177.5° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.1° |
| C23 | C22 | C21 | H12 | 180.0° | 179.9° |
| C23 | C22 | C21 | C26 | 4.5° | 0.2° |
| C23 | C22 | C21 | C08 | 177.5° | 180.0° |
| C24 | C25 | C27 | C26 | 179.5° | 179.7° |
| C24 | C25 | C26 | C21 | 1.4° | 0.5° |
| C24 | C25 | C27 | N28 | 65.4° | 80.2° |
| C24 | C25 | C27 | H4 | 55.3° | 39.7° |
| C24 | C25 | C27 | H5 | 174.0° | 159.7° |
| C25 | C24 | C23 | H11 | 179.8° | 180.0° |
| C24 | C25 | C26 | H13 | 178.6° | 179.8° |
| C22 | C21 | C26 | C25 | 4.0° | 0.6° |
| C22 | C21 | C26 | C08 | 173.2° | 179.7° |
| C22 | C21 | C08 | C09 | 3.7° | 0.3° |
| C22 | C21 | C08 | C07 | 179.8° | 180.0° |
| C21 | C22 | C23 | H11 | 177.5° | 180.0° |
| C22 | C21 | C26 | H13 | 176.0° | 179.8° |
| C27 | C25 | C26 | C21 | 178.1° | 179.7° |
| C25 | C27 | N28 | H4 | 120.7° | 120.0° |
| C25 | C27 | N28 | H5 | 120.6° | 120.0° |
| C25 | C27 | N28 | H1 | 180.0° | 56.1° |
| C25 | C27 | N28 | H2 | 60.0° | 180.0° |
| C25 | C27 | H4 | H5 | 118.0° | 120.0° |
| C27 | C25 | C26 | H13 | 1.9° | 0.0° |
| C25 | C26 | C21 | H13 | 180.0° | 179.7° |
| C25 | C26 | C21 | C08 | 177.2° | 179.7° |
| C26 | C25 | C27 | N28 | 115.1° | 100.0° |
| C26 | C25 | C27 | H4 | 124.2° | 140.0° |
| C26 | C25 | C27 | H5 | 5.5° | 20.0° |
| C26 | C21 | C08 | C09 | 169.2° | 179.5° |
| C26 | C21 | C08 | C07 | 6.9° | 0.3° |
| C26 | C21 | C22 | H12 | 175.5° | 179.7° |
| C21 | C08 | C09 | C07 | 176.1° | 179.8° |
| C21 | C08 | C09 | C10 | 177.1° | 180.0° |
| C21 | C08 | C07 | C06 | 176.2° | 179.7° |
| C08 | C21 | C22 | H12 | 2.5° | 0.0° |
| C08 | C21 | C26 | H13 | 2.8° | 0.0° |
| C21 | C08 | C09 | H14 | 2.9° | 0.0° |
| C21 | C08 | C07 | H16 | 3.8° | 0.0° |
| C27 | N28 | H1 | H2 | 120.0° | 123.9° |
| N28 | C27 | H4 | H5 | 118.0° | 120.0° |
| C08 | C09 | C10 | H14 | 180.0° | 180.0° |
| C08 | C09 | C10 | N01 | 179.0° | 180.0° |
| C08 | C09 | C10 | C05 | 1.1° | 0.0° |
| C09 | C08 | C07 | C06 | 0.1° | 0.5° |
| C09 | C08 | C07 | H16 | 179.9° | 179.8° |
| C10 | C09 | C08 | C07 | 1.1° | 0.2° |
| C09 | C10 | N01 | C05 | 179.9° | 180.0° |
| C09 | C10 | N01 | C02 | 180.0° | 180.0° |
| C09 | C10 | C05 | C06 | 0.1° | 0.0° |
| C09 | C10 | C05 | C04 | 179.6° | 180.0° |
| C08 | C07 | C06 | H16 | 180.0° | 179.7° |
| C08 | C07 | C06 | C05 | 1.3° | 0.5° |
| C07 | C08 | C09 | H14 | 179.0° | 179.8° |
| C08 | C07 | C06 | H15 | 178.7° | 179.7° |
| C10 | N01 | C02 | N02 | 179.3° | 180.0° |
| C10 | N01 | C02 | C03 | 0.5° | 0.0° |
| N01 | C10 | C05 | C06 | 179.8° | 180.0° |
| N01 | C10 | C05 | C04 | 0.3° | 0.0° |
| N01 | C10 | C09 | H14 | 1.0° | 0.0° |
| C02 | N01 | C10 | C05 | 0.1° | 0.0° |
| N01 | C02 | N02 | C03 | 179.8° | 180.0° |
| N01 | C02 | C03 | C04 | 0.4° | 0.0° |
| N01 | C02 | N02 | H17 | 0.0° | 0.0° |
| N01 | C02 | N02 | H18 | 120.0° | 180.0° |
| N01 | C02 | C03 | H19 | 179.6° | 179.9° |
| C10 | C05 | C06 | C07 | 1.3° | 0.3° |
| C10 | C05 | C06 | C04 | 179.5° | 180.0° |
| C10 | C05 | C04 | C03 | 0.4° | 0.0° |
| C10 | C05 | C04 | C11 | 179.0° | 180.0° |
| C05 | C10 | C09 | H14 | 179.0° | 180.0° |
| C10 | C05 | C06 | H15 | 178.7° | 180.0° |
| N02 | C02 | C03 | C04 | 179.4° | 180.0° |
| C02 | N02 | H17 | H18 | 120.0° | 180.0° |
| N02 | C02 | C03 | H19 | 0.6° | 0.1° |
| C07 | C06 | C05 | H15 | 180.0° | 179.8° |
| C07 | C06 | C05 | C04 | 179.2° | 179.7° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C02 | C03 | C04 | H19 | 180.0° | 179.9° |
| C02 | C03 | C04 | C11 | 179.3° | 180.0° |
| C03 | C02 | N02 | H17 | 179.8° | 180.0° |
| C03 | C02 | N02 | H18 | 60.2° | 0.0° |
| C06 | C05 | C04 | C03 | 179.8° | 180.0° |
| C06 | C05 | C04 | C11 | 0.5° | 0.0° |
| C05 | C06 | C07 | H16 | 178.7° | 179.8° |
| C05 | C04 | C03 | C11 | 179.3° | 180.0° |
| C04 | C05 | C06 | H15 | 0.8° | 0.0° |
| C05 | C04 | C03 | H19 | 180.0° | 179.9° |
| C05 | C04 | C11 | H20 | 90.3° | 90.0° |
| C05 | C04 | C11 | H21 | 149.7° | 150.0° |
| C05 | C04 | C11 | H22 | 29.7° | 30.0° |
| C03 | C04 | C11 | H20 | 90.4° | 90.0° |
| C03 | C04 | C11 | H21 | 29.7° | 30.1° |
| C03 | C04 | C11 | H22 | 149.6° | 150.0° |
| C11 | C04 | C03 | H19 | 0.7° | 0.0° |
| C04 | C11 | H20 | H21 | 120.0° | 120.0° |
| C04 | C11 | H20 | H22 | 120.0° | 120.0° |
| C04 | C11 | H21 | H22 | 120.0° | 120.0° |
| H1 | N28 | C27 | H4 | 59.4° | 176.1° |
| H1 | N28 | C27 | H5 | 59.4° | 63.9° |
| H2 | N28 | C27 | H4 | 179.3° | 60.0° |
| H2 | N28 | C27 | H5 | 60.6° | 60.0° |
| H6 | C30 | C31 | H8 | 59.7° | 60.0° |
| H6 | C30 | C31 | H9 | 60.3° | 180.0° |
| H6 | C30 | C31 | H10 | 179.7° | 60.1° |
| H7 | C30 | C31 | H8 | 59.7° | 60.0° |
| H7 | C30 | C31 | H9 | 179.7° | 60.0° |
| H7 | C30 | C31 | H10 | 60.3° | 180.0° |
| H8 | C31 | H9 | H10 | 120.0° | 120.1° |
| H11 | C23 | C22 | H12 | 2.5° | 0.1° |
| H15 | C06 | C07 | H16 | 1.3° | 0.0° |
| H20 | C11 | H21 | H22 | 120.0° | 120.0° |
