752
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.53Å | |
| C17 | N18 | sing | 1.35Å | 1.41Å | |
| C17 | O19 | doub | 1.21Å | 1.23Å | |
| C20 | N18 | sing | 1.39Å | 1.41Å | |
| C20 | S21 | sing | 1.76Å | 1.70Å | Aromatic |
| C20 | N22 | doub | 1.29Å | 1.33Å | Aromatic |
| C24 | S21 | sing | 1.76Å | 1.72Å | Aromatic |
| C24 | C23 | doub | 1.40Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C23 | sing | 1.41Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.37Å | 1.39Å | Aromatic |
| C28 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| N01 | C02 | sing | 1.36Å | 1.35Å | Aromatic |
| N01 | C05 | sing | 1.38Å | 1.35Å | Aromatic |
| C02 | N03 | doub | 1.32Å | 1.32Å | Aromatic |
| C02 | S15 | sing | 1.76Å | 1.76Å | |
| N03 | N04 | sing | 1.29Å | 1.35Å | Aromatic |
| N04 | C05 | doub | 1.31Å | 1.33Å | Aromatic |
| C05 | C06 | sing | 1.47Å | 1.50Å | |
| C06 | C11 | sing | 1.41Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.50Å | |
| C12 | O13 | doub | 1.21Å | 1.26Å | |
| C12 | O14 | sing | 1.35Å | 1.26Å | |
| S15 | C16 | sing | 1.81Å | 1.77Å | |
| N22 | C23 | sing | 1.35Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| N01 | H1 | sing | 0.97Å | 1.00Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| O14 | H2 | sing | 0.97Å | 0.95Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C10 | C09 | 119.8° | 120.0° |
| C10 | C06 | C05 | 118.1° | 120.3° |
| C10 | C06 | C11 | 120.8° | 119.5° |
| C06 | C10 | H101 | 120.1° | 120.0° |
| C10 | C09 | C08 | 119.7° | 120.5° |
| C09 | C10 | H101 | 120.1° | 120.0° |
| C10 | C09 | H091 | 120.1° | 119.8° |
| C16 | C17 | N18 | 116.2° | 119.9° |
| C16 | C17 | O19 | 123.2° | 120.0° |
| C17 | C16 | S15 | 115.8° | 109.4° |
| C17 | C16 | H161 | 107.9° | 109.5° |
| C17 | C16 | H162 | 107.8° | 109.4° |
| N18 | C17 | O19 | 120.5° | 120.1° |
| C17 | N18 | C20 | 122.5° | 120.0° |
| C17 | N18 | H181 | 118.7° | 120.1° |
| N18 | C20 | S21 | 127.6° | 124.8° |
| N18 | C20 | N22 | 122.8° | 124.8° |
| C20 | N18 | H181 | 118.8° | 120.0° |
| S21 | C20 | N22 | 109.3° | 110.4° |
| C20 | S21 | C24 | 96.0° | 90.4° |
| C20 | N22 | C23 | 114.5° | 117.9° |
| S21 | C24 | C23 | 105.1° | 108.4° |
| S21 | C24 | C25 | 135.1° | 131.2° |
| C23 | C24 | C25 | 119.7° | 120.4° |
| C24 | C23 | C26 | 120.4° | 118.4° |
| C24 | C23 | N22 | 115.0° | 112.9° |
| C24 | C25 | C28 | 119.8° | 120.2° |
| C24 | C25 | H251 | 120.1° | 119.8° |
| C23 | C26 | C27 | 119.7° | 120.4° |
| C26 | C23 | N22 | 124.6° | 128.8° |
| C23 | C26 | H261 | 120.2° | 119.8° |
| C26 | C27 | C28 | 119.8° | 120.6° |
| C27 | C26 | H261 | 120.1° | 119.8° |
| C26 | C27 | H271 | 120.1° | 119.7° |
| C25 | C28 | C27 | 120.6° | 120.0° |
| C25 | C28 | H281 | 119.7° | 120.0° |
| C28 | C25 | H251 | 120.1° | 119.9° |
| C27 | C28 | H281 | 119.7° | 120.0° |
| C28 | C27 | H271 | 120.1° | 119.7° |
| C02 | N01 | C05 | 106.3° | 105.7° |
| N01 | C02 | N03 | 108.9° | 107.3° |
| N01 | C02 | S15 | 123.8° | 126.3° |
| C02 | N01 | H1 | 126.8° | 127.2° |
| N01 | C05 | N04 | 109.4° | 107.0° |
| N01 | C05 | C06 | 123.0° | 126.5° |
| C05 | N01 | H1 | 126.9° | 127.1° |
| N03 | C02 | S15 | 127.4° | 126.4° |
| C02 | N03 | N04 | 108.2° | 110.1° |
| C02 | S15 | C16 | 103.8° | 100.0° |
| N03 | N04 | C05 | 107.2° | 109.9° |
| N04 | C05 | C06 | 127.6° | 126.5° |
| C05 | C06 | C11 | 121.0° | 120.2° |
| C06 | C11 | C07 | 119.2° | 119.5° |
| C06 | C11 | C12 | 121.8° | 120.3° |
| C08 | C07 | C11 | 120.5° | 120.0° |
| C07 | C08 | C09 | 120.0° | 120.4° |
| C08 | C07 | H071 | 119.7° | 120.0° |
| C07 | C08 | H081 | 120.0° | 119.8° |
| C07 | C11 | C12 | 119.0° | 120.2° |
| C11 | C07 | H071 | 119.8° | 120.0° |
| C09 | C08 | H081 | 120.0° | 119.8° |
| C08 | C09 | H091 | 120.2° | 119.7° |
| C11 | C12 | O13 | 118.1° | 120.0° |
| C11 | C12 | O14 | 120.9° | 120.0° |
| O13 | C12 | O14 | 121.0° | 120.0° |
| C12 | O14 | H2 | 109.5° | 117.0° |
| S15 | C16 | H161 | 107.9° | 109.5° |
| S15 | C16 | H162 | 107.9° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C10 | C09 | H101 | 180.0° | 179.7° |
| C10 | C06 | C05 | N01 | 45.9° | 5.4° |
| C10 | C06 | C05 | N04 | 134.9° | 174.7° |
| C10 | C06 | C05 | C11 | 177.3° | 180.0° |
| C10 | C06 | C11 | C07 | 1.5° | 0.0° |
| C06 | C10 | C09 | C08 | 0.6° | 0.1° |
| C10 | C06 | C11 | C12 | 178.9° | 180.0° |
| C06 | C10 | C09 | H091 | 179.4° | 180.0° |
| C09 | C10 | C06 | C05 | 179.3° | 180.0° |
| C09 | C10 | C06 | C11 | 1.9° | 0.0° |
| C10 | C09 | C08 | C07 | 1.2° | 0.1° |
| C10 | C09 | C08 | H091 | 180.0° | 179.9° |
| C10 | C09 | C08 | H081 | 178.8° | 180.0° |
| C16 | C17 | N18 | O19 | 178.0° | 179.9° |
| C16 | C17 | N18 | C20 | 175.6° | 180.0° |
| C17 | C16 | S15 | C02 | 66.0° | 180.0° |
| C17 | C16 | S15 | H161 | 120.9° | 120.0° |
| C17 | C16 | S15 | H162 | 120.9° | 120.0° |
| C17 | C16 | H161 | H162 | 117.1° | 120.0° |
| C16 | C17 | N18 | H181 | 4.4° | 0.1° |
| C17 | N18 | C20 | H181 | 180.0° | 180.0° |
| C17 | N18 | C20 | S21 | 1.7° | 180.0° |
| C17 | N18 | C20 | N22 | 171.2° | 0.3° |
| N18 | C17 | C16 | S15 | 164.3° | 180.0° |
| N18 | C17 | C16 | H161 | 43.4° | 60.1° |
| N18 | C17 | C16 | H162 | 74.8° | 60.0° |
| O19 | C17 | N18 | C20 | 6.4° | 0.1° |
| O19 | C17 | C16 | S15 | 13.6° | 0.1° |
| O19 | C17 | C16 | H161 | 134.5° | 120.0° |
| O19 | C17 | C16 | H162 | 107.3° | 119.9° |
| O19 | C17 | N18 | H181 | 173.6° | 180.0° |
| N18 | C20 | S21 | N22 | 173.7° | 179.7° |
| N18 | C20 | S21 | C24 | 175.3° | 179.9° |
| N18 | C20 | N22 | C23 | 176.2° | 179.9° |
| C20 | S21 | C24 | C23 | 0.5° | 0.2° |
| C20 | S21 | C24 | C25 | 178.9° | 180.0° |
| S21 | C20 | N22 | C23 | 2.2° | 0.2° |
| S21 | C20 | N18 | H181 | 178.2° | 0.0° |
| N22 | C20 | S21 | C24 | 1.6° | 0.2° |
| C20 | N22 | C23 | C24 | 1.9° | 0.1° |
| C20 | N22 | C23 | C26 | 178.6° | 179.8° |
| N22 | C20 | N18 | H181 | 8.8° | 179.7° |
| S21 | C24 | C23 | C25 | 179.6° | 179.9° |
| S21 | C24 | C23 | C26 | 179.8° | 180.0° |
| S21 | C24 | C25 | C28 | 179.6° | 180.0° |
| S21 | C24 | C23 | N22 | 0.6° | 0.1° |
| S21 | C24 | C25 | H251 | 0.4° | 0.1° |
| C24 | C23 | C26 | N22 | 179.5° | 179.9° |
| C24 | C23 | C26 | C27 | 0.0° | 0.0° |
| C23 | C24 | C25 | C28 | 0.2° | 0.1° |
| C24 | C23 | C26 | H261 | 180.0° | 179.9° |
| C23 | C24 | C25 | H251 | 179.8° | 179.8° |
| C25 | C24 | C23 | C26 | 0.3° | 0.1° |
| C24 | C25 | C28 | H251 | 180.0° | 179.9° |
| C24 | C25 | C28 | C27 | 0.2° | 0.0° |
| C25 | C24 | C23 | N22 | 179.8° | 180.0° |
| C24 | C25 | C28 | H281 | 179.8° | 180.0° |
| C23 | C26 | C27 | H261 | 180.0° | 179.9° |
| C23 | C26 | C27 | C28 | 0.4° | 0.1° |
| C23 | C26 | C27 | H271 | 179.6° | 179.9° |
| C26 | C27 | C28 | C25 | 0.5° | 0.2° |
| C26 | C27 | C28 | H271 | 180.0° | 179.8° |
| C27 | C26 | C23 | N22 | 179.5° | 179.9° |
| C26 | C27 | C28 | H281 | 179.5° | 179.9° |
| C25 | C28 | C27 | H281 | 180.0° | 180.0° |
| C25 | C28 | C27 | H271 | 179.5° | 179.9° |
| C28 | C27 | C26 | H261 | 179.6° | 179.8° |
| C27 | C28 | C25 | H251 | 179.8° | 179.9° |
| C02 | N01 | C05 | H1 | 180.0° | 179.8° |
| N01 | C02 | N03 | S15 | 178.6° | 179.9° |
| N01 | C02 | N03 | N04 | 0.1° | 0.0° |
| C02 | N01 | C05 | N04 | 0.4° | 0.0° |
| C02 | N01 | C05 | C06 | 179.7° | 180.0° |
| N01 | C02 | S15 | C16 | 30.8° | 180.0° |
| C05 | N01 | C02 | N03 | 0.3° | 0.0° |
| C05 | N01 | C02 | S15 | 179.0° | 179.9° |
| N01 | C05 | N04 | N03 | 0.4° | 0.0° |
| N01 | C05 | N04 | C06 | 179.3° | 180.0° |
| N01 | C05 | C06 | C11 | 131.4° | 174.6° |
| C02 | N03 | N04 | C05 | 0.2° | 0.0° |
| N03 | C02 | S15 | C16 | 150.7° | 0.1° |
| N03 | C02 | N01 | H1 | 179.7° | 179.8° |
| S15 | C02 | N03 | N04 | 178.7° | 180.0° |
| S15 | C02 | N01 | H1 | 1.0° | 0.3° |
| C02 | S15 | C16 | H161 | 54.9° | 60.1° |
| C02 | S15 | C16 | H162 | 173.1° | 60.0° |
| N03 | N04 | C05 | C06 | 179.7° | 180.0° |
| N04 | C05 | C06 | C11 | 47.8° | 5.3° |
| N04 | C05 | N01 | H1 | 179.6° | 179.8° |
| C05 | C06 | C11 | C07 | 178.8° | 180.0° |
| C05 | C06 | C11 | C12 | 1.7° | 0.0° |
| C05 | C06 | C10 | H101 | 0.8° | 0.3° |
| C06 | C05 | N01 | H1 | 0.2° | 0.2° |
| C06 | C11 | C07 | C08 | 0.2° | 0.0° |
| C06 | C11 | C07 | C12 | 179.6° | 180.0° |
| C06 | C11 | C12 | O13 | 116.4° | 57.0° |
| C06 | C11 | C12 | O14 | 66.1° | 123.0° |
| C11 | C06 | C10 | H101 | 178.1° | 179.7° |
| C06 | C11 | C07 | H071 | 179.8° | 180.0° |
| C08 | C07 | C11 | H071 | 180.0° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C08 | C07 | C11 | C12 | 179.3° | 180.0° |
| C07 | C08 | C09 | H091 | 178.8° | 180.0° |
| C11 | C07 | C08 | C09 | 1.6° | 0.0° |
| C07 | C11 | C12 | O13 | 64.0° | 123.0° |
| C07 | C11 | C12 | O14 | 113.4° | 57.0° |
| C11 | C07 | C08 | H081 | 178.4° | 180.0° |
| C08 | C09 | C10 | H101 | 179.5° | 179.8° |
| C09 | C08 | C07 | H071 | 178.4° | 180.0° |
| C11 | C12 | O13 | O14 | 177.5° | 180.0° |
| C12 | C11 | C07 | H071 | 0.7° | 0.0° |
| C11 | C12 | O14 | H2 | 177.4° | 180.0° |
| O13 | C12 | O14 | H2 | 0.0° | 0.0° |
| S15 | C16 | H161 | H162 | 117.1° | 120.1° |
| N22 | C23 | C26 | H261 | 0.5° | 0.2° |
| H101 | C10 | C09 | H091 | 0.5° | 0.3° |
| H261 | C26 | C27 | H271 | 0.4° | 0.0° |
| H281 | C28 | C25 | H251 | 0.2° | 0.1° |
| H281 | C28 | C27 | H271 | 0.5° | 0.1° |
| H071 | C07 | C08 | H081 | 1.6° | 0.0° |
| H081 | C08 | C09 | H091 | 1.2° | 0.1° |
