0BS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C06 | sing | 1.48Å | 1.52Å | |
| N01 | C02 | sing | 1.38Å | 1.45Å | |
| C05 | C06 | sing | 1.39Å | 1.51Å | Aromatic |
| C05 | C04 | doub | 1.35Å | 1.42Å | Aromatic |
| C06 | C07 | doub | 1.35Å | 1.44Å | Aromatic |
| C02 | C04 | sing | 1.47Å | 1.52Å | |
| C02 | N03 | doub | 1.31Å | 1.25Å | |
| C04 | S22 | sing | 1.76Å | 1.62Å | Aromatic |
| C07 | S22 | sing | 1.71Å | 1.63Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.53Å | |
| C08 | N09 | sing | 1.47Å | 1.46Å | |
| N09 | C10 | sing | 1.35Å | 1.46Å | |
| O11 | C10 | doub | 1.21Å | 1.18Å | |
| C10 | C12 | sing | 1.51Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C21 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C16 | O17 | sing | 1.37Å | 1.42Å | |
| C15 | O19 | sing | 1.37Å | 1.42Å | |
| O17 | C18 | sing | 1.44Å | 1.41Å | |
| O19 | C18 | sing | 1.44Å | 1.40Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C27 | C28 | 119.7° | 120.1° |
| C27 | C26 | C25 | 120.2° | 120.2° |
| C27 | C26 | H261 | 119.9° | 119.9° |
| C26 | C27 | H271 | 120.2° | 120.0° |
| C27 | C28 | C23 | 120.1° | 119.8° |
| C28 | C27 | H271 | 120.2° | 119.9° |
| C27 | C28 | H281 | 120.0° | 120.1° |
| C26 | C25 | C24 | 120.2° | 120.1° |
| C26 | C25 | H251 | 119.9° | 119.9° |
| C25 | C26 | H261 | 119.9° | 119.9° |
| C28 | C23 | C24 | 120.6° | 119.8° |
| C28 | C23 | C06 | 117.3° | 120.1° |
| C23 | C28 | H281 | 119.9° | 120.1° |
| C25 | C24 | C23 | 119.3° | 119.9° |
| C25 | C24 | H241 | 120.3° | 120.1° |
| C24 | C25 | H251 | 119.9° | 120.0° |
| C24 | C23 | C06 | 122.1° | 120.1° |
| C23 | C24 | H241 | 120.3° | 120.0° |
| C23 | C06 | C05 | 121.0° | 122.7° |
| C23 | C06 | C07 | 128.4° | 122.7° |
| N01 | C02 | C04 | 119.1° | 120.0° |
| N01 | C02 | N03 | 121.1° | 120.0° |
| C02 | N01 | H012 | 120.0° | 120.0° |
| C02 | N01 | H011 | 120.0° | 120.0° |
| C06 | C05 | C04 | 109.4° | 113.5° |
| C05 | C06 | C07 | 110.5° | 114.5° |
| C06 | C05 | H051 | 125.3° | 123.2° |
| C05 | C04 | C02 | 123.5° | 125.2° |
| C05 | C04 | S22 | 110.6° | 109.5° |
| C04 | C05 | H051 | 125.3° | 123.3° |
| C06 | C07 | S22 | 109.2° | 110.7° |
| C06 | C07 | C08 | 123.6° | 124.7° |
| C04 | C02 | N03 | 119.7° | 120.0° |
| C02 | C04 | S22 | 125.9° | 125.2° |
| C02 | N03 | H031 | 112.0° | 120.0° |
| C04 | S22 | C07 | 100.2° | 91.7° |
| S22 | C07 | C08 | 127.3° | 124.6° |
| C07 | C08 | N09 | 115.8° | 109.5° |
| C07 | C08 | H082 | 107.9° | 109.5° |
| C07 | C08 | H081 | 107.9° | 109.4° |
| C08 | N09 | C10 | 116.6° | 120.0° |
| N09 | C08 | H082 | 107.9° | 109.5° |
| N09 | C08 | H081 | 107.9° | 109.5° |
| C08 | N09 | H091 | 121.7° | 120.0° |
| N09 | C10 | O11 | 117.9° | 120.0° |
| N09 | C10 | C12 | 125.1° | 120.0° |
| C10 | N09 | H091 | 121.7° | 120.0° |
| O11 | C10 | C12 | 116.9° | 120.0° |
| C10 | C12 | C13 | 122.8° | 109.5° |
| C10 | C12 | H121 | 106.0° | 109.5° |
| C10 | C12 | H122 | 106.0° | 109.5° |
| C12 | C13 | C21 | 122.4° | 120.0° |
| C12 | C13 | C14 | 118.2° | 119.9° |
| C13 | C12 | H121 | 106.0° | 109.5° |
| C13 | C12 | H122 | 106.1° | 109.4° |
| C13 | C21 | C20 | 119.9° | 120.2° |
| C21 | C13 | C14 | 119.4° | 120.1° |
| C13 | C21 | H211 | 120.0° | 119.9° |
| C21 | C20 | C16 | 120.6° | 120.1° |
| C21 | C20 | H201 | 119.7° | 120.0° |
| C20 | C21 | H211 | 120.1° | 119.9° |
| C13 | C14 | C15 | 120.7° | 120.0° |
| C13 | C14 | H141 | 119.6° | 120.0° |
| C20 | C16 | C15 | 119.6° | 119.8° |
| C20 | C16 | O17 | 132.0° | 131.6° |
| C16 | C20 | H201 | 119.7° | 119.9° |
| C14 | C15 | C16 | 119.8° | 119.8° |
| C14 | C15 | O19 | 132.0° | 131.6° |
| C15 | C14 | H141 | 119.7° | 120.0° |
| C15 | C16 | O17 | 108.4° | 108.6° |
| C16 | C15 | O19 | 108.1° | 108.6° |
| C16 | O17 | C18 | 106.0° | 105.5° |
| C15 | O19 | C18 | 106.1° | 105.5° |
| O17 | C18 | O19 | 106.7° | 103.8° |
| O17 | C18 | H182 | 110.2° | 110.6° |
| O17 | C18 | H181 | 110.2° | 110.6° |
| O19 | C18 | H182 | 110.1° | 110.6° |
| O19 | C18 | H181 | 110.2° | 110.7° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.4° | 109.5° |
| H182 | C18 | H181 | 109.4° | 110.5° |
| H012 | N01 | H011 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C27 | C28 | H271 | 180.0° | 179.7° |
| C27 | C26 | C25 | H261 | 180.0° | 180.0° |
| C26 | C27 | C28 | C23 | 0.3° | 0.6° |
| C27 | C26 | C25 | C24 | 0.3° | 0.0° |
| C27 | C26 | C25 | H251 | 179.7° | 180.0° |
| C26 | C27 | C28 | H281 | 179.7° | 180.0° |
| C28 | C27 | C26 | C25 | 0.1° | 0.3° |
| C27 | C28 | C23 | H281 | 180.0° | 179.5° |
| C27 | C28 | C23 | C24 | 0.7° | 0.6° |
| C27 | C28 | C23 | C06 | 179.6° | 179.7° |
| C28 | C27 | C26 | H261 | 179.9° | 179.7° |
| C26 | C25 | C24 | H251 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.6° | 0.0° |
| C26 | C25 | C24 | H241 | 179.3° | 180.0° |
| C25 | C26 | C27 | H271 | 179.9° | 180.0° |
| C28 | C23 | C24 | C25 | 0.9° | 0.3° |
| C28 | C23 | C24 | C06 | 178.9° | 179.7° |
| C28 | C23 | C06 | C05 | 41.5° | 129.7° |
| C28 | C23 | C06 | C07 | 137.8° | 50.3° |
| C28 | C23 | C24 | H241 | 179.1° | 179.7° |
| C23 | C28 | C27 | H271 | 179.7° | 179.7° |
| C25 | C24 | C23 | H241 | 180.0° | 180.0° |
| C25 | C24 | C23 | C06 | 179.7° | 180.0° |
| C24 | C25 | C26 | H261 | 179.7° | 180.0° |
| C24 | C23 | C06 | C05 | 137.4° | 50.0° |
| C24 | C23 | C06 | C07 | 43.3° | 130.0° |
| C23 | C24 | C25 | H251 | 179.4° | 180.0° |
| C24 | C23 | C28 | H281 | 179.3° | 180.0° |
| C23 | C06 | C05 | C07 | 179.4° | 180.0° |
| C23 | C06 | C05 | C04 | 179.5° | 179.9° |
| C23 | C06 | C07 | S22 | 179.7° | 179.8° |
| C23 | C06 | C07 | C08 | 0.3° | 0.0° |
| C23 | C06 | C05 | H051 | 0.5° | 0.0° |
| C06 | C23 | C24 | H241 | 0.3° | 0.0° |
| C06 | C23 | C28 | H281 | 0.4° | 0.3° |
| N01 | C02 | C04 | C05 | 13.7° | 179.4° |
| N01 | C02 | C04 | N03 | 178.5° | 179.7° |
| N01 | C02 | C04 | S22 | 166.5° | 0.3° |
| C02 | N01 | H012 | H011 | 180.0° | 180.0° |
| N01 | C02 | N03 | H031 | 178.5° | 179.7° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C06 | C05 | C04 | C02 | 179.9° | 180.0° |
| C06 | C05 | C04 | S22 | 0.3° | 0.3° |
| C05 | C06 | C07 | S22 | 0.4° | 0.2° |
| C05 | C06 | C07 | C08 | 179.6° | 180.0° |
| C04 | C05 | C06 | C07 | 0.1° | 0.0° |
| C05 | C04 | C02 | S22 | 179.9° | 179.7° |
| C05 | C04 | C02 | N03 | 167.8° | 0.3° |
| C05 | C04 | S22 | C07 | 0.4° | 0.3° |
| C06 | C07 | S22 | C04 | 0.5° | 0.3° |
| C06 | C07 | S22 | C08 | 180.0° | 179.8° |
| C06 | C07 | C08 | N09 | 165.9° | 90.0° |
| C07 | C06 | C05 | H051 | 179.9° | 179.9° |
| C06 | C07 | C08 | H082 | 45.0° | 150.0° |
| C06 | C07 | C08 | H081 | 73.2° | 30.0° |
| C02 | C04 | S22 | C07 | 179.7° | 180.0° |
| C02 | C04 | C05 | H051 | 0.1° | 0.1° |
| C04 | C02 | N01 | H012 | 178.5° | 0.0° |
| C04 | C02 | N03 | H031 | 0.0° | 0.0° |
| C04 | C02 | N01 | H011 | 1.5° | 180.0° |
| N03 | C02 | C04 | S22 | 12.0° | 180.0° |
| N03 | C02 | N01 | H012 | 0.0° | 179.7° |
| N03 | C02 | N01 | H011 | 180.0° | 0.3° |
| C04 | S22 | C07 | C08 | 179.5° | 179.9° |
| S22 | C04 | C05 | H051 | 179.7° | 179.8° |
| S22 | C07 | C08 | N09 | 14.1° | 89.7° |
| S22 | C07 | C08 | H082 | 135.0° | 30.2° |
| S22 | C07 | C08 | H081 | 106.9° | 150.3° |
| C07 | C08 | N09 | H082 | 120.9° | 120.0° |
| C07 | C08 | N09 | H081 | 120.9° | 120.0° |
| C07 | C08 | N09 | C10 | 141.8° | 179.9° |
| C07 | C08 | H082 | H081 | 117.1° | 120.0° |
| C07 | C08 | N09 | H091 | 38.2° | 0.0° |
| C08 | N09 | C10 | H091 | 180.0° | 179.9° |
| C08 | N09 | C10 | O11 | 2.8° | 0.1° |
| C08 | N09 | C10 | C12 | 178.4° | 180.0° |
| N09 | C08 | H082 | H081 | 117.1° | 120.0° |
| N09 | C10 | O11 | C12 | 176.0° | 179.9° |
| N09 | C10 | C12 | C13 | 64.8° | 179.9° |
| C10 | N09 | C08 | H082 | 20.9° | 60.1° |
| C10 | N09 | C08 | H081 | 97.2° | 60.0° |
| N09 | C10 | C12 | H121 | 57.1° | 60.1° |
| N09 | C10 | C12 | H122 | 173.3° | 60.0° |
| O11 | C10 | C12 | C13 | 119.5° | 0.0° |
| O11 | C10 | C12 | H121 | 118.6° | 120.0° |
| O11 | C10 | C12 | H122 | 2.3° | 119.9° |
| O11 | C10 | N09 | H091 | 177.2° | 180.0° |
| C10 | C12 | C13 | H121 | 121.9° | 120.0° |
| C10 | C12 | C13 | H122 | 121.8° | 120.0° |
| C10 | C12 | C13 | C21 | 73.0° | 90.3° |
| C10 | C12 | C13 | C14 | 110.5° | 90.0° |
| C10 | C12 | H121 | H122 | 114.0° | 120.0° |
| C12 | C10 | N09 | H091 | 1.6° | 0.1° |
| C12 | C13 | C21 | C14 | 176.4° | 179.7° |
| C12 | C13 | C21 | C20 | 178.4° | 179.7° |
| C12 | C13 | C14 | C15 | 178.7° | 180.0° |
| C13 | C12 | H121 | H122 | 114.0° | 120.0° |
| C12 | C13 | C14 | H141 | 1.3° | 0.1° |
| C12 | C13 | C21 | H211 | 1.6° | 0.0° |
| C13 | C21 | C20 | H211 | 180.0° | 179.7° |
| C13 | C21 | C20 | C16 | 1.0° | 0.6° |
| C21 | C13 | C14 | C15 | 2.1° | 0.3° |
| C21 | C13 | C12 | H121 | 165.1° | 149.7° |
| C21 | C13 | C12 | H122 | 48.8° | 29.7° |
| C21 | C13 | C14 | H141 | 177.9° | 179.8° |
| C13 | C21 | C20 | H201 | 179.0° | 179.7° |
| C20 | C21 | C13 | C14 | 2.0° | 0.5° |
| C21 | C20 | C16 | H201 | 180.0° | 179.7° |
| C21 | C20 | C16 | C15 | 0.1° | 0.3° |
| C21 | C20 | C16 | O17 | 179.8° | 179.8° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.2° | 0.0° |
| C13 | C14 | C15 | O19 | 179.2° | 180.0° |
| C14 | C13 | C12 | H121 | 11.4° | 30.0° |
| C14 | C13 | C12 | H122 | 127.7° | 150.0° |
| C14 | C13 | C21 | H211 | 178.0° | 179.7° |
| C20 | C16 | C15 | C14 | 0.2° | 0.1° |
| C20 | C16 | C15 | O17 | 179.9° | 179.9° |
| C20 | C16 | C15 | O19 | 179.9° | 180.0° |
| C20 | C16 | O17 | C18 | 166.8° | 162.7° |
| C16 | C20 | C21 | H211 | 179.0° | 179.7° |
| C14 | C15 | C16 | O19 | 179.6° | 180.0° |
| C14 | C15 | C16 | O17 | 179.7° | 180.0° |
| C14 | C15 | O19 | C18 | 166.6° | 162.7° |
| C15 | C16 | O17 | C18 | 13.1° | 17.3° |
| C16 | C15 | O19 | C18 | 13.0° | 17.3° |
| C16 | C15 | C14 | H141 | 178.8° | 180.0° |
| C15 | C16 | C20 | H201 | 179.9° | 180.0° |
| O17 | C16 | C15 | O19 | 0.1° | 0.0° |
| C16 | O17 | C18 | O19 | 21.1° | 27.1° |
| C16 | O17 | C18 | H182 | 98.5° | 145.7° |
| C16 | O17 | C18 | H181 | 140.6° | 91.6° |
| O17 | C16 | C20 | H201 | 0.2° | 0.1° |
| C15 | O19 | C18 | O17 | 21.0° | 27.1° |
| O19 | C15 | C14 | H141 | 0.8° | 0.1° |
| C15 | O19 | C18 | H182 | 98.5° | 145.7° |
| C15 | O19 | C18 | H181 | 140.6° | 91.5° |
| O17 | C18 | O19 | H182 | 119.6° | 118.6° |
| O17 | C18 | O19 | H181 | 119.6° | 118.7° |
| O17 | C18 | H182 | H181 | 121.3° | 122.8° |
| O19 | C18 | H182 | H181 | 121.3° | 122.9° |
| H082 | C08 | N09 | H091 | 159.1° | 120.0° |
| H081 | C08 | N09 | H091 | 82.7° | 119.9° |
| H201 | C20 | C21 | H211 | 1.0° | 0.0° |
| H241 | C24 | C25 | H251 | 0.7° | 0.0° |
| H251 | C25 | C26 | H261 | 0.3° | 0.0° |
| H261 | C26 | C27 | H271 | 0.1° | 0.0° |
| H271 | C27 | C28 | H281 | 0.3° | 0.3° |
