VSP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.51Å | 1.55Å | |
| C10 | C03 | sing | 1.41Å | 1.48Å | Aromatic |
| C10 | N09 | doub | 1.30Å | 1.33Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | S16 | sing | 1.81Å | 1.78Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| O20 | S16 | doub | 1.42Å | 1.44Å | |
| N01 | C02 | sing | 1.38Å | 1.42Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C02 | C03 | doub | 1.41Å | 1.41Å | Aromatic |
| C02 | N26 | sing | 1.33Å | 1.37Å | Aromatic |
| C12 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C03 | C04 | sing | 1.41Å | 1.44Å | Aromatic |
| N24 | C04 | doub | 1.33Å | 1.37Å | Aromatic |
| N24 | C25 | sing | 1.31Å | 1.34Å | Aromatic |
| C04 | N05 | sing | 1.36Å | 1.36Å | Aromatic |
| C14 | N15 | sing | 1.40Å | 1.45Å | |
| N05 | C06 | sing | 1.47Å | 1.46Å | |
| N05 | N09 | sing | 1.40Å | 1.33Å | Aromatic |
| N15 | S16 | sing | 1.66Å | 1.67Å | |
| C25 | N26 | doub | 1.32Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.53Å | 1.52Å | |
| C06 | C08 | sing | 1.53Å | 1.50Å | |
| S16 | O19 | doub | 1.42Å | 1.44Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| N01 | HN0A | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C07 | H07 | sing | 1.09Å | 1.10Å | |
| C07 | H07A | sing | 1.09Å | 1.10Å | |
| C07 | H07B | sing | 1.09Å | 1.10Å | |
| C08 | H08 | sing | 1.09Å | 1.10Å | |
| C08 | H08A | sing | 1.09Å | 1.10Å | |
| C08 | H08B | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C03 | 129.6° | 125.8° |
| C11 | C10 | N09 | 123.8° | 125.8° |
| C10 | C11 | C12 | 117.0° | 109.5° |
| C10 | C11 | H11 | 107.1° | 109.5° |
| C10 | C11 | H11A | 107.1° | 109.4° |
| C03 | C10 | N09 | 106.6° | 108.4° |
| C10 | C03 | C02 | 136.8° | 134.7° |
| C10 | C03 | C04 | 104.5° | 107.1° |
| C10 | N09 | N05 | 111.2° | 109.7° |
| C12 | C13 | C14 | 120.5° | 119.9° |
| C13 | C12 | C11 | 115.5° | 120.0° |
| C13 | C12 | C23 | 121.0° | 120.1° |
| C12 | C13 | H13 | 119.8° | 120.0° |
| C13 | C14 | C21 | 119.3° | 119.9° |
| C13 | C14 | N15 | 118.7° | 120.1° |
| C14 | C13 | H13 | 119.8° | 120.0° |
| S16 | C17 | C18 | 112.2° | 109.5° |
| C17 | S16 | O20 | 112.6° | 110.5° |
| C17 | S16 | N15 | 109.3° | 104.5° |
| C17 | S16 | O19 | 108.4° | 110.5° |
| S16 | C17 | H17 | 108.6° | 109.4° |
| S16 | C17 | H17A | 108.6° | 109.4° |
| C18 | C17 | H17 | 108.6° | 109.5° |
| C18 | C17 | H17A | 108.6° | 109.5° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C18 | H18A | 109.5° | 109.5° |
| C17 | C18 | H18B | 109.4° | 109.5° |
| C22 | C21 | C14 | 119.9° | 119.9° |
| C21 | C22 | C23 | 120.8° | 120.0° |
| C22 | C21 | H21 | 120.1° | 120.0° |
| C21 | C22 | H22 | 119.6° | 120.0° |
| C21 | C14 | N15 | 121.9° | 120.0° |
| C14 | C21 | H21 | 120.1° | 120.1° |
| C22 | C23 | C12 | 118.6° | 120.2° |
| C23 | C22 | H22 | 119.6° | 120.0° |
| C22 | C23 | H23 | 120.7° | 119.9° |
| O20 | S16 | N15 | 109.2° | 104.3° |
| O20 | S16 | O19 | 101.7° | 121.1° |
| N01 | C02 | C03 | 121.5° | 120.8° |
| N01 | C02 | N26 | 120.0° | 120.8° |
| C02 | N01 | HN01 | 109.5° | 120.0° |
| C02 | N01 | HN0A | 109.5° | 120.0° |
| C11 | C12 | C23 | 123.5° | 119.9° |
| C12 | C11 | H11 | 107.0° | 109.5° |
| C12 | C11 | H11A | 107.0° | 109.5° |
| C03 | C02 | N26 | 118.4° | 118.4° |
| C02 | C03 | C04 | 118.6° | 118.3° |
| C02 | N26 | C25 | 122.0° | 121.2° |
| C12 | C23 | H23 | 120.7° | 120.0° |
| C03 | C04 | N24 | 119.2° | 118.8° |
| C03 | C04 | N05 | 106.4° | 106.5° |
| C04 | N24 | C25 | 121.1° | 120.7° |
| N24 | C04 | N05 | 134.3° | 134.6° |
| N24 | C25 | N26 | 120.6° | 122.6° |
| N24 | C25 | H25 | 119.7° | 118.7° |
| C04 | N05 | C06 | 127.1° | 125.9° |
| C04 | N05 | N09 | 111.2° | 108.3° |
| C14 | N15 | S16 | 123.3° | 120.0° |
| C14 | N15 | HN15 | 105.1° | 120.0° |
| C06 | N05 | N09 | 121.6° | 125.9° |
| N05 | C06 | C07 | 109.6° | 109.5° |
| N05 | C06 | C08 | 105.5° | 109.5° |
| N05 | C06 | H06 | 110.8° | 109.4° |
| N15 | S16 | O19 | 115.6° | 104.3° |
| S16 | N15 | HN15 | 105.1° | 120.0° |
| N26 | C25 | H25 | 119.7° | 118.7° |
| C07 | C06 | C08 | 105.8° | 109.5° |
| C07 | C06 | H06 | 110.5° | 109.4° |
| C06 | C07 | H07 | 109.5° | 109.5° |
| C06 | C07 | H07A | 109.5° | 109.5° |
| C06 | C07 | H07B | 109.5° | 109.5° |
| C08 | C06 | H06 | 114.4° | 109.5° |
| C06 | C08 | H08 | 109.5° | 109.5° |
| C06 | C08 | H08A | 109.5° | 109.5° |
| C06 | C08 | H08B | 109.5° | 109.5° |
| H17 | C17 | H17A | 110.3° | 109.5° |
| HN01 | N01 | HN0A | 109.5° | 120.0° |
| H11 | C11 | H11A | 111.8° | 109.5° |
| H07 | C07 | H07A | 109.5° | 109.5° |
| H07 | C07 | H07B | 109.4° | 109.5° |
| H07A | C07 | H07B | 109.5° | 109.5° |
| H08 | C08 | H08A | 109.5° | 109.5° |
| H08 | C08 | H08B | 109.4° | 109.5° |
| H08A | C08 | H08B | 109.5° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.4° |
| H18 | C18 | H18B | 109.5° | 109.4° |
| H18A | C18 | H18B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C03 | N09 | 177.5° | 179.8° |
| C10 | C11 | C12 | C13 | 177.2° | 90.0° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 120.0° | 120.0° |
| C11 | C10 | C03 | C02 | 1.5° | 0.1° |
| C10 | C11 | C12 | C23 | 2.5° | 90.0° |
| C11 | C10 | C03 | C04 | 177.7° | 180.0° |
| C11 | C10 | N09 | N05 | 178.6° | 179.9° |
| C10 | C11 | H11 | H11A | 117.0° | 120.0° |
| C10 | C03 | C02 | N01 | 0.9° | 0.1° |
| C03 | C10 | C11 | C12 | 66.7° | 91.8° |
| C10 | C03 | C02 | C04 | 179.0° | 179.9° |
| C10 | C03 | C02 | N26 | 179.8° | 180.0° |
| C10 | C03 | C04 | N24 | 179.8° | 180.0° |
| C10 | C03 | C04 | N05 | 0.6° | 0.0° |
| C03 | C10 | N09 | N05 | 0.9° | 0.4° |
| C03 | C10 | C11 | H11 | 173.3° | 148.2° |
| C03 | C10 | C11 | H11A | 53.3° | 28.2° |
| N09 | C10 | C11 | C12 | 116.1° | 88.5° |
| N09 | C10 | C03 | C02 | 179.0° | 179.7° |
| N09 | C10 | C03 | C04 | 0.1° | 0.2° |
| C10 | N09 | N05 | C04 | 1.3° | 0.4° |
| C10 | N09 | N05 | C06 | 178.9° | 179.9° |
| N09 | C10 | C11 | H11 | 3.8° | 31.5° |
| N09 | C10 | C11 | H11A | 123.9° | 151.5° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | C21 | 0.9° | 0.0° |
| C13 | C12 | C23 | C22 | 0.1° | 0.0° |
| C13 | C12 | C11 | C23 | 179.6° | 180.0° |
| C12 | C13 | C14 | N15 | 179.6° | 180.0° |
| C13 | C12 | C11 | H11 | 62.8° | 30.0° |
| C13 | C12 | C11 | H11A | 57.2° | 150.0° |
| C13 | C12 | C23 | H23 | 179.9° | 180.0° |
| C13 | C14 | C21 | C22 | 1.3° | 0.0° |
| C13 | C14 | C21 | N15 | 178.7° | 179.9° |
| C14 | C13 | C12 | C11 | 179.3° | 180.0° |
| C14 | C13 | C12 | C23 | 0.3° | 0.0° |
| C13 | C14 | N15 | S16 | 46.9° | 133.6° |
| C13 | C14 | C21 | H21 | 178.7° | 180.0° |
| C13 | C14 | N15 | HN15 | 166.9° | 46.4° |
| S16 | C17 | C18 | H17 | 120.0° | 119.9° |
| S16 | C17 | C18 | H17A | 120.0° | 120.0° |
| C17 | S16 | O20 | N15 | 121.6° | 111.8° |
| C17 | S16 | O20 | O19 | 115.8° | 131.5° |
| C17 | S16 | N15 | C14 | 56.1° | 61.0° |
| C17 | S16 | N15 | O19 | 122.6° | 116.0° |
| S16 | C17 | H17 | H17A | 118.9° | 119.9° |
| C17 | S16 | N15 | HN15 | 64.0° | 119.0° |
| S16 | C17 | C18 | H18 | 180.0° | 60.0° |
| S16 | C17 | C18 | H18A | 60.0° | 180.0° |
| S16 | C17 | C18 | H18B | 60.0° | 60.0° |
| C18 | C17 | S16 | O20 | 54.0° | 73.3° |
| C18 | C17 | S16 | N15 | 67.5° | 175.0° |
| C18 | C17 | S16 | O19 | 165.7° | 63.4° |
| C18 | C17 | H17 | H17A | 118.9° | 120.1° |
| C17 | C18 | H18 | H18A | 120.0° | 120.1° |
| C17 | C18 | H18 | H18B | 120.0° | 120.0° |
| C17 | C18 | H18A | H18B | 120.0° | 120.0° |
| C22 | C21 | C14 | H21 | 180.0° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C12 | 0.6° | 0.1° |
| C22 | C21 | C14 | N15 | 180.0° | 180.0° |
| C21 | C22 | C23 | H23 | 179.4° | 180.0° |
| C14 | C21 | C22 | C23 | 1.2° | 0.1° |
| C21 | C14 | N15 | S16 | 134.4° | 46.5° |
| C21 | C14 | C13 | H13 | 179.2° | 179.8° |
| C14 | C21 | C22 | H22 | 178.8° | 180.0° |
| C21 | C14 | N15 | HN15 | 14.4° | 133.6° |
| C22 | C23 | C12 | C11 | 179.5° | 180.0° |
| C22 | C23 | C12 | H23 | 180.0° | 179.9° |
| C23 | C22 | C21 | H21 | 178.8° | 180.0° |
| O20 | S16 | N15 | C14 | 179.6° | 55.1° |
| O20 | S16 | N15 | O19 | 113.9° | 127.9° |
| O20 | S16 | C17 | H17 | 66.0° | 166.7° |
| O20 | S16 | C17 | H17A | 174.0° | 46.8° |
| O20 | S16 | N15 | HN15 | 59.6° | 125.0° |
| N01 | C02 | C03 | N26 | 179.3° | 179.9° |
| N01 | C02 | C03 | C04 | 180.0° | 180.0° |
| N01 | C02 | N26 | C25 | 179.5° | 180.0° |
| C02 | N01 | HN01 | HN0A | 120.0° | 180.0° |
| C11 | C12 | C13 | H13 | 0.6° | 0.2° |
| C12 | C11 | H11 | H11A | 116.9° | 120.0° |
| C11 | C12 | C23 | H23 | 0.5° | 0.0° |
| C02 | C03 | C04 | N24 | 0.5° | 0.1° |
| C02 | C03 | C04 | N05 | 180.0° | 179.9° |
| C03 | C02 | N26 | C25 | 0.2° | 0.1° |
| C03 | C02 | N01 | HN01 | 179.3° | 5.8° |
| C03 | C02 | N01 | HN0A | 59.3° | 174.2° |
| N26 | C02 | C03 | C04 | 0.7° | 0.1° |
| C02 | N26 | C25 | N24 | 0.6° | 0.1° |
| N26 | C02 | N01 | HN01 | 0.0° | 174.3° |
| N26 | C02 | N01 | HN0A | 120.0° | 5.7° |
| C02 | N26 | C25 | H25 | 179.4° | 179.9° |
| C23 | C12 | C13 | H13 | 179.7° | 179.8° |
| C12 | C23 | C22 | H22 | 179.4° | 180.0° |
| C23 | C12 | C11 | H11 | 117.5° | 150.0° |
| C23 | C12 | C11 | H11A | 122.5° | 30.0° |
| C03 | C04 | N24 | N05 | 179.4° | 180.0° |
| C03 | C04 | N24 | C25 | 0.3° | 0.0° |
| C03 | C04 | N05 | C06 | 178.6° | 180.0° |
| C03 | C04 | N05 | N09 | 1.2° | 0.3° |
| N24 | C04 | N05 | C06 | 2.0° | 0.0° |
| N24 | C04 | N05 | N09 | 179.3° | 179.7° |
| C04 | N24 | C25 | N26 | 0.9° | 0.1° |
| C04 | N24 | C25 | H25 | 179.2° | 180.0° |
| C25 | N24 | C04 | N05 | 179.1° | 180.0° |
| N24 | C25 | N26 | H25 | 180.0° | 180.0° |
| C04 | N05 | C06 | N09 | 177.1° | 179.7° |
| C04 | N05 | C06 | C07 | 139.5° | 120.0° |
| C04 | N05 | C06 | C08 | 107.0° | 120.0° |
| C04 | N05 | C06 | H06 | 17.2° | 0.0° |
| C14 | N15 | S16 | HN15 | 120.0° | 179.9° |
| C14 | N15 | S16 | O19 | 66.5° | 177.0° |
| N15 | C14 | C13 | H13 | 0.4° | 0.2° |
| N15 | C14 | C21 | H21 | 0.0° | 0.1° |
| N05 | C06 | C07 | C08 | 113.3° | 120.0° |
| N05 | C06 | C07 | H06 | 122.4° | 120.0° |
| N05 | C06 | C08 | H06 | 122.0° | 120.0° |
| N05 | C06 | C07 | H07 | 180.0° | 60.0° |
| N05 | C06 | C07 | H07A | 60.0° | 180.0° |
| N05 | C06 | C07 | H07B | 60.0° | 60.0° |
| N05 | C06 | C08 | H08 | 180.0° | 60.0° |
| N05 | C06 | C08 | H08A | 60.0° | 180.0° |
| N05 | C06 | C08 | H08B | 60.0° | 60.0° |
| N09 | N05 | C06 | C07 | 43.4° | 59.7° |
| N09 | N05 | C06 | C08 | 70.1° | 60.3° |
| N09 | N05 | C06 | H06 | 165.6° | 179.7° |
| N15 | S16 | C17 | H17 | 172.4° | 55.0° |
| N15 | S16 | C17 | H17A | 52.5° | 64.9° |
| C07 | C06 | C08 | H06 | 121.9° | 120.0° |
| C06 | C07 | H07 | H07A | 120.0° | 120.0° |
| C06 | C07 | H07 | H07B | 120.0° | 120.0° |
| C06 | C07 | H07A | H07B | 120.0° | 120.0° |
| C07 | C06 | C08 | H08 | 63.8° | 180.0° |
| C07 | C06 | C08 | H08A | 176.2° | 60.0° |
| C07 | C06 | C08 | H08B | 56.1° | 60.0° |
| C08 | C06 | C07 | H07 | 66.7° | 60.0° |
| C08 | C06 | C07 | H07A | 53.3° | 60.0° |
| C08 | C06 | C07 | H07B | 173.3° | 180.0° |
| C06 | C08 | H08 | H08A | 120.0° | 120.0° |
| C06 | C08 | H08 | H08B | 120.0° | 120.0° |
| C06 | C08 | H08A | H08B | 120.0° | 120.0° |
| O19 | S16 | C17 | H17 | 45.7° | 56.6° |
| O19 | S16 | C17 | H17A | 74.3° | 176.5° |
| O19 | S16 | N15 | HN15 | 173.5° | 2.9° |
| H17 | C17 | C18 | H18 | 60.0° | 60.0° |
| H17 | C17 | C18 | H18A | 180.0° | 60.1° |
| H17 | C17 | C18 | H18B | 60.0° | 180.0° |
| H17A | C17 | C18 | H18 | 60.0° | 180.0° |
| H17A | C17 | C18 | H18A | 60.0° | 60.0° |
| H17A | C17 | C18 | H18B | 180.0° | 60.0° |
| H21 | C21 | C22 | H22 | 1.2° | 0.1° |
| H22 | C22 | C23 | H23 | 0.6° | 0.1° |
| H06 | C06 | C07 | H07 | 57.6° | 180.0° |
| H06 | C06 | C07 | H07A | 177.6° | 60.0° |
| H06 | C06 | C07 | H07B | 62.4° | 60.0° |
| H06 | C06 | C08 | H08 | 58.0° | 60.0° |
| H06 | C06 | C08 | H08A | 62.0° | 60.0° |
| H06 | C06 | C08 | H08B | 178.0° | 180.0° |
| H07 | C07 | H07A | H07B | 119.9° | 120.0° |
| H08 | C08 | H08A | H08B | 119.9° | 120.0° |
| H18 | C18 | H18A | H18B | 120.0° | 119.9° |
