1PD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O31 | S35 | doub | 1.42Å | 1.45Å | |
| S35 | O30 | doub | 1.42Å | 1.45Å | |
| S35 | C8 | sing | 1.77Å | 1.76Å | |
| S35 | N25 | sing | 1.67Å | 1.70Å | |
| C8 | C3 | doub | 1.37Å | 1.40Å | Aromatic |
| C8 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | O33 | sing | 1.36Å | 1.35Å | |
| C7 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| O33 | C18 | sing | 1.43Å | 1.43Å | |
| C18 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | O29 | doub | 1.21Å | 1.22Å | |
| C15 | N27 | sing | 1.35Å | 1.37Å | |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| N25 | C13 | sing | 1.39Å | 1.43Å | |
| C13 | N23 | doub | 1.30Å | 1.29Å | |
| C13 | C11 | sing | 1.47Å | 1.48Å | |
| N23 | C6 | sing | 1.36Å | 1.39Å | |
| C6 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.35Å | |
| C11 | C14 | sing | 1.42Å | 1.50Å | |
| C12 | O32 | sing | 1.35Å | 1.38Å | |
| C12 | C10 | sing | 1.42Å | 1.49Å | |
| C14 | O28 | doub | 1.22Å | 1.24Å | |
| C14 | N26 | sing | 1.35Å | 1.39Å | |
| N26 | C20 | sing | 1.46Å | 1.45Å | |
| N26 | N24 | sing | 1.40Å | 1.36Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C21 | sing | 1.53Å | 1.55Å | |
| C21 | C17 | sing | 1.53Å | 1.53Å | |
| C21 | C16 | sing | 1.53Å | 1.53Å | |
| N24 | C10 | doub | 1.31Å | 1.30Å | |
| C10 | C9 | sing | 1.48Å | 1.46Å | |
| C9 | S34 | sing | 1.76Å | 1.72Å | Aromatic |
| C9 | C4 | doub | 1.35Å | 1.37Å | Aromatic |
| S34 | C5 | sing | 1.71Å | 1.71Å | Aromatic |
| C5 | N22 | doub | 1.29Å | 1.31Å | Aromatic |
| N22 | C4 | sing | 1.31Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| N27 | HN2A | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N25 | HN25 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| O32 | HO32 | sing | 0.97Å | 0.95Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O31 | S35 | O30 | 121.6° | 123.7° |
| O31 | S35 | C8 | 102.2° | 107.0° |
| O31 | S35 | N25 | 111.1° | 107.0° |
| O30 | S35 | C8 | 112.0° | 107.0° |
| O30 | S35 | N25 | 106.5° | 107.0° |
| C8 | S35 | N25 | 101.7° | 103.5° |
| S35 | C8 | C3 | 120.0° | 121.3° |
| S35 | C8 | C6 | 119.3° | 117.5° |
| S35 | N25 | C13 | 122.3° | 116.4° |
| S35 | N25 | HN25 | 118.9° | 121.8° |
| C3 | C8 | C6 | 120.6° | 121.2° |
| C8 | C3 | C7 | 119.0° | 119.7° |
| C8 | C3 | H3 | 120.5° | 120.2° |
| C8 | C6 | N23 | 124.9° | 121.0° |
| C8 | C6 | C1 | 119.0° | 118.7° |
| C3 | C7 | O33 | 120.6° | 120.1° |
| C3 | C7 | C2 | 121.2° | 119.8° |
| C7 | C3 | H3 | 120.5° | 120.1° |
| O33 | C7 | C2 | 118.1° | 120.1° |
| C7 | O33 | C18 | 117.4° | 117.0° |
| C7 | C2 | C1 | 118.7° | 120.6° |
| C7 | C2 | H2 | 120.6° | 119.7° |
| O33 | C18 | C15 | 106.6° | 109.5° |
| O33 | C18 | H18 | 110.4° | 109.4° |
| O33 | C18 | H18A | 111.1° | 109.5° |
| C18 | C15 | O29 | 123.8° | 120.0° |
| C18 | C15 | N27 | 111.7° | 120.0° |
| C15 | C18 | H18 | 110.5° | 109.5° |
| C15 | C18 | H18A | 111.1° | 109.5° |
| O29 | C15 | N27 | 124.4° | 120.0° |
| C15 | N27 | HN27 | 110.7° | 120.0° |
| C15 | N27 | HN2A | 124.7° | 120.0° |
| C2 | C1 | C6 | 121.4° | 119.9° |
| C1 | C2 | H2 | 120.6° | 119.7° |
| C2 | C1 | H1 | 119.3° | 120.0° |
| N25 | C13 | N23 | 124.4° | 123.3° |
| N25 | C13 | C11 | 115.7° | 118.4° |
| C13 | N25 | HN25 | 118.9° | 121.8° |
| N23 | C13 | C11 | 119.8° | 118.3° |
| C13 | N23 | C6 | 121.3° | 127.4° |
| C13 | C11 | C12 | 123.6° | 120.6° |
| C13 | C11 | C14 | 117.7° | 120.6° |
| N23 | C6 | C1 | 116.1° | 120.3° |
| C6 | C1 | H1 | 119.3° | 120.1° |
| C12 | C11 | C14 | 118.7° | 118.8° |
| C11 | C12 | O32 | 122.3° | 120.4° |
| C11 | C12 | C10 | 116.7° | 119.2° |
| C11 | C14 | O28 | 121.5° | 120.2° |
| C11 | C14 | N26 | 116.9° | 119.6° |
| O32 | C12 | C10 | 121.0° | 120.4° |
| C12 | O32 | HO32 | 109.5° | 114.0° |
| C12 | C10 | N24 | 123.9° | 120.4° |
| C12 | C10 | C9 | 118.7° | 119.8° |
| O28 | C14 | N26 | 121.7° | 120.2° |
| C14 | N26 | C20 | 120.9° | 119.6° |
| C14 | N26 | N24 | 123.8° | 120.8° |
| C20 | N26 | N24 | 115.2° | 119.6° |
| N26 | C20 | C19 | 110.7° | 109.5° |
| N26 | C20 | H20 | 109.0° | 109.4° |
| N26 | C20 | H20A | 108.8° | 109.5° |
| N26 | N24 | C10 | 118.6° | 121.3° |
| C20 | C19 | C21 | 116.4° | 109.5° |
| C19 | C20 | H20 | 109.1° | 109.4° |
| C19 | C20 | H20A | 108.8° | 109.5° |
| C20 | C19 | H19 | 107.2° | 109.5° |
| C20 | C19 | H19A | 105.6° | 109.5° |
| C19 | C21 | C17 | 113.4° | 109.5° |
| C19 | C21 | C16 | 110.7° | 109.5° |
| C21 | C19 | H19 | 107.2° | 109.4° |
| C21 | C19 | H19A | 105.6° | 109.5° |
| C19 | C21 | H21 | 105.7° | 109.5° |
| C17 | C21 | C16 | 108.8° | 109.4° |
| C17 | C21 | H21 | 107.7° | 109.5° |
| C21 | C17 | H17 | 109.5° | 109.5° |
| C21 | C17 | H17A | 109.5° | 109.4° |
| C21 | C17 | H17B | 109.5° | 109.5° |
| C16 | C21 | H21 | 110.5° | 109.5° |
| C21 | C16 | H16 | 109.5° | 109.5° |
| C21 | C16 | H16A | 109.5° | 109.5° |
| C21 | C16 | H16B | 109.4° | 109.5° |
| N24 | C10 | C9 | 116.8° | 119.8° |
| C10 | C9 | S34 | 119.3° | 126.1° |
| C10 | C9 | C4 | 130.5° | 126.2° |
| S34 | C9 | C4 | 110.0° | 107.7° |
| C9 | S34 | C5 | 88.5° | 90.3° |
| C9 | C4 | N22 | 115.8° | 114.3° |
| C9 | C4 | H4 | 122.1° | 122.8° |
| S34 | C5 | N22 | 116.8° | 110.4° |
| S34 | C5 | H5 | 121.6° | 124.8° |
| C5 | N22 | C4 | 108.9° | 117.3° |
| N22 | C5 | H5 | 121.6° | 124.9° |
| N22 | C4 | H4 | 122.1° | 122.9° |
| H18 | C18 | H18A | 107.3° | 109.5° |
| HN27 | N27 | HN2A | 124.6° | 120.0° |
| H20 | C20 | H20A | 110.5° | 109.5° |
| H19 | C19 | H19A | 115.1° | 109.4° |
| H17 | C17 | H17A | 109.4° | 109.5° |
| H17 | C17 | H17B | 109.5° | 109.5° |
| H17A | C17 | H17B | 109.5° | 109.4° |
| H16 | C16 | H16A | 109.5° | 109.4° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O31 | S35 | O30 | C8 | 121.1° | 124.8° |
| O31 | S35 | O30 | N25 | 128.6° | 124.7° |
| O31 | S35 | C8 | N25 | 114.9° | 112.8° |
| O31 | S35 | C8 | C3 | 79.7° | 44.7° |
| O31 | S35 | C8 | C6 | 97.7° | 135.4° |
| O31 | S35 | N25 | C13 | 92.5° | 148.9° |
| O31 | S35 | N25 | HN25 | 87.5° | 31.1° |
| O30 | S35 | C8 | N25 | 113.4° | 112.8° |
| O30 | S35 | C8 | C3 | 52.0° | 89.7° |
| O30 | S35 | C8 | C6 | 130.6° | 90.2° |
| O30 | S35 | N25 | C13 | 133.1° | 76.7° |
| O30 | S35 | N25 | HN25 | 46.9° | 103.2° |
| S35 | C8 | C3 | C6 | 177.4° | 179.9° |
| S35 | C8 | C3 | C7 | 179.5° | 179.7° |
| C8 | S35 | N25 | C13 | 15.6° | 36.1° |
| S35 | C8 | C6 | N23 | 1.9° | 0.8° |
| S35 | C8 | C6 | C1 | 179.2° | 179.5° |
| S35 | C8 | C3 | H3 | 0.5° | 0.4° |
| C8 | S35 | N25 | HN25 | 164.3° | 143.9° |
| N25 | S35 | C8 | C3 | 165.4° | 157.5° |
| N25 | S35 | C8 | C6 | 17.2° | 22.6° |
| S35 | N25 | C13 | HN25 | 180.0° | 180.0° |
| S35 | N25 | C13 | N23 | 2.9° | 30.3° |
| S35 | N25 | C13 | C11 | 177.2° | 149.6° |
| C8 | C3 | C7 | H3 | 180.0° | 179.9° |
| C8 | C3 | C7 | O33 | 179.3° | 180.0° |
| C8 | C3 | C7 | C2 | 1.5° | 0.1° |
| C3 | C8 | C6 | N23 | 179.3° | 179.3° |
| C3 | C8 | C6 | C1 | 1.7° | 0.4° |
| C6 | C8 | C3 | C7 | 2.1° | 0.2° |
| C8 | C6 | C1 | C2 | 0.8° | 0.3° |
| C8 | C6 | N23 | C13 | 21.1° | 13.3° |
| C8 | C6 | N23 | C1 | 179.0° | 179.7° |
| C6 | C8 | C3 | H3 | 177.9° | 179.7° |
| C8 | C6 | C1 | H1 | 179.3° | 179.7° |
| C3 | C7 | O33 | C2 | 179.2° | 179.9° |
| C3 | C7 | O33 | C18 | 22.8° | 180.0° |
| C3 | C7 | C2 | C1 | 0.5° | 0.2° |
| C3 | C7 | C2 | H2 | 179.5° | 179.9° |
| C7 | O33 | C18 | C15 | 161.7° | 180.0° |
| O33 | C7 | C2 | C1 | 179.7° | 179.9° |
| O33 | C7 | C3 | H3 | 0.7° | 0.1° |
| C7 | O33 | C18 | H18 | 41.7° | 60.1° |
| C7 | O33 | C18 | H18A | 77.2° | 60.0° |
| O33 | C7 | C2 | H2 | 0.3° | 0.0° |
| C2 | C7 | O33 | C18 | 158.0° | 0.1° |
| C7 | C2 | C1 | H2 | 180.0° | 179.9° |
| C7 | C2 | C1 | C6 | 0.1° | 0.0° |
| C2 | C7 | C3 | H3 | 178.5° | 180.0° |
| C7 | C2 | C1 | H1 | 179.9° | 180.0° |
| O33 | C18 | C15 | H18 | 120.0° | 119.9° |
| O33 | C18 | C15 | H18A | 121.1° | 120.0° |
| O33 | C18 | C15 | O29 | 127.5° | 0.1° |
| O33 | C18 | C15 | N27 | 51.6° | 179.9° |
| O33 | C18 | H18 | H18A | 121.2° | 120.0° |
| C18 | C15 | O29 | N27 | 179.1° | 180.0° |
| C15 | C18 | H18 | H18A | 121.2° | 120.0° |
| C18 | C15 | N27 | HN27 | 0.3° | 0.1° |
| C18 | C15 | N27 | HN2A | 179.7° | 179.9° |
| O29 | C15 | C18 | H18 | 7.6° | 120.0° |
| O29 | C15 | C18 | H18A | 111.4° | 120.0° |
| O29 | C15 | N27 | HN27 | 179.5° | 179.9° |
| O29 | C15 | N27 | HN2A | 0.5° | 0.0° |
| N27 | C15 | C18 | H18 | 171.6° | 60.0° |
| N27 | C15 | C18 | H18A | 69.5° | 60.0° |
| C15 | N27 | HN27 | HN2A | 180.0° | 179.9° |
| C2 | C1 | C6 | N23 | 179.8° | 179.4° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| N25 | C13 | N23 | C11 | 179.9° | 179.9° |
| N25 | C13 | N23 | C6 | 23.6° | 2.5° |
| N25 | C13 | C11 | C12 | 0.3° | 180.0° |
| N25 | C13 | C11 | C14 | 179.9° | 0.2° |
| C13 | N23 | C6 | C1 | 157.9° | 166.3° |
| N23 | C13 | C11 | C12 | 179.8° | 0.0° |
| N23 | C13 | C11 | C14 | 0.2° | 179.7° |
| N23 | C13 | N25 | HN25 | 177.2° | 149.7° |
| C11 | C13 | N23 | C6 | 156.5° | 177.4° |
| C13 | C11 | C12 | C14 | 179.6° | 179.8° |
| C13 | C11 | C12 | O32 | 11.7° | 0.1° |
| C13 | C11 | C12 | C10 | 167.2° | 180.0° |
| C13 | C11 | C14 | O28 | 14.3° | 0.0° |
| C13 | C11 | C14 | N26 | 167.1° | 180.0° |
| C11 | C13 | N25 | HN25 | 2.7° | 30.4° |
| N23 | C6 | C1 | H1 | 0.2° | 0.6° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C11 | C12 | O32 | C10 | 178.8° | 180.0° |
| C12 | C11 | C14 | O28 | 166.1° | 179.7° |
| C12 | C11 | C14 | N26 | 12.5° | 0.3° |
| C11 | C12 | C10 | N24 | 3.4° | 0.0° |
| C11 | C12 | C10 | C9 | 167.7° | 180.0° |
| C11 | C12 | O32 | HO32 | 158.0° | 174.3° |
| C14 | C11 | C12 | O32 | 168.7° | 179.7° |
| C14 | C11 | C12 | C10 | 12.4° | 0.3° |
| C11 | C14 | O28 | N26 | 178.6° | 180.0° |
| C11 | C14 | N26 | C20 | 172.3° | 180.0° |
| C11 | C14 | N26 | N24 | 3.1° | 0.0° |
| O32 | C12 | C10 | N24 | 177.7° | 180.0° |
| O32 | C12 | C10 | C9 | 11.2° | 0.1° |
| C12 | C10 | N24 | N26 | 6.1° | 0.3° |
| C12 | C10 | N24 | C9 | 171.3° | 179.9° |
| C12 | C10 | C9 | S34 | 155.3° | 37.8° |
| C12 | C10 | C9 | C4 | 19.6° | 142.6° |
| C10 | C12 | O32 | HO32 | 23.2° | 5.7° |
| O28 | C14 | N26 | C20 | 9.1° | 0.0° |
| O28 | C14 | N26 | N24 | 175.6° | 180.0° |
| C14 | N26 | C20 | N24 | 175.8° | 180.0° |
| C14 | N26 | C20 | C19 | 100.0° | 90.0° |
| C14 | N26 | N24 | C10 | 6.0° | 0.3° |
| C14 | N26 | C20 | H20 | 20.0° | 150.0° |
| C14 | N26 | C20 | H20A | 140.5° | 30.0° |
| N26 | C20 | C19 | H20 | 120.0° | 119.9° |
| N26 | C20 | C19 | H20A | 119.5° | 120.1° |
| N26 | C20 | C19 | C21 | 49.4° | 180.0° |
| C20 | N26 | N24 | C10 | 178.4° | 179.7° |
| N26 | C20 | H20 | H20A | 119.5° | 120.0° |
| N26 | C20 | C19 | H19 | 169.4° | 60.1° |
| N26 | C20 | C19 | H19A | 67.4° | 59.9° |
| N24 | N26 | C20 | C19 | 84.3° | 89.9° |
| N26 | N24 | C10 | C9 | 177.4° | 179.7° |
| N24 | N26 | C20 | H20 | 155.7° | 30.0° |
| N24 | N26 | C20 | H20A | 35.2° | 150.0° |
| C20 | C19 | C21 | H19 | 120.0° | 120.0° |
| C20 | C19 | C21 | H19A | 116.8° | 120.1° |
| C20 | C19 | C21 | C17 | 64.2° | 65.0° |
| C20 | C19 | C21 | C16 | 173.2° | 175.1° |
| C19 | C20 | H20 | H20A | 119.5° | 120.0° |
| C20 | C19 | H19 | H19A | 117.1° | 120.0° |
| C20 | C19 | C21 | H21 | 53.5° | 55.0° |
| C19 | C21 | C17 | C16 | 123.6° | 120.0° |
| C19 | C21 | C17 | H21 | 116.6° | 120.0° |
| C19 | C21 | C16 | H21 | 116.8° | 120.0° |
| C21 | C19 | C20 | H20 | 70.6° | 60.1° |
| C21 | C19 | C20 | H20A | 168.9° | 60.0° |
| C21 | C19 | H19 | H19A | 117.1° | 120.0° |
| C19 | C21 | C17 | H17 | 67.0° | 180.0° |
| C19 | C21 | C17 | H17A | 53.0° | 60.0° |
| C19 | C21 | C17 | H17B | 173.0° | 60.0° |
| C19 | C21 | C16 | H16 | 141.5° | 60.0° |
| C19 | C21 | C16 | H16A | 21.5° | 179.9° |
| C19 | C21 | C16 | H16B | 98.5° | 60.0° |
| C17 | C21 | C16 | H21 | 118.1° | 120.0° |
| C17 | C21 | C19 | H19 | 55.8° | 55.0° |
| C17 | C21 | C19 | H19A | 179.0° | 175.0° |
| C21 | C17 | H17 | H17A | 120.0° | 120.0° |
| C21 | C17 | H17 | H17B | 120.0° | 120.0° |
| C21 | C17 | H17A | H17B | 120.0° | 120.0° |
| C17 | C21 | C16 | H16 | 16.4° | 180.0° |
| C17 | C21 | C16 | H16A | 103.6° | 60.0° |
| C17 | C21 | C16 | H16B | 136.3° | 60.0° |
| C16 | C21 | C19 | H19 | 66.8° | 65.0° |
| C16 | C21 | C19 | H19A | 56.4° | 55.0° |
| C16 | C21 | C17 | H17 | 169.4° | 60.0° |
| C16 | C21 | C17 | H17A | 70.6° | 180.0° |
| C16 | C21 | C17 | H17B | 49.4° | 60.0° |
| C21 | C16 | H16 | H16A | 120.0° | 120.0° |
| C21 | C16 | H16 | H16B | 120.0° | 120.0° |
| C21 | C16 | H16A | H16B | 120.0° | 120.1° |
| N24 | C10 | C9 | S34 | 16.5° | 142.3° |
| N24 | C10 | C9 | C4 | 168.6° | 37.3° |
| C10 | C9 | S34 | C4 | 175.9° | 179.7° |
| C10 | C9 | S34 | C5 | 177.1° | 179.9° |
| C10 | C9 | C4 | N22 | 177.1° | 179.9° |
| C10 | C9 | C4 | H4 | 2.9° | 0.1° |
| C9 | S34 | C5 | N22 | 0.4° | 0.0° |
| S34 | C9 | C4 | N22 | 1.8° | 0.4° |
| C9 | S34 | C5 | H5 | 179.6° | 179.9° |
| S34 | C9 | C4 | H4 | 178.2° | 179.8° |
| C4 | C9 | S34 | C5 | 1.2° | 0.2° |
| C9 | C4 | N22 | C5 | 1.5° | 0.5° |
| C9 | C4 | N22 | H4 | 180.0° | 179.8° |
| S34 | C5 | N22 | H5 | 180.0° | 179.9° |
| S34 | C5 | N22 | C4 | 0.5° | 0.3° |
| C5 | N22 | C4 | H4 | 178.5° | 179.7° |
| C4 | N22 | C5 | H5 | 179.5° | 179.8° |
| H2 | C2 | C1 | H1 | 0.1° | 0.0° |
| H20 | C20 | C19 | H19 | 49.4° | 180.0° |
| H20 | C20 | C19 | H19A | 172.6° | 60.0° |
| H20A | C20 | C19 | H19 | 71.1° | 60.0° |
| H20A | C20 | C19 | H19A | 52.1° | 180.0° |
| H19 | C19 | C21 | H21 | 173.5° | 175.0° |
| H19A | C19 | C21 | H21 | 63.3° | 65.0° |
| H21 | C21 | C17 | H17 | 49.6° | 60.0° |
| H21 | C21 | C17 | H17A | 169.6° | 60.1° |
| H21 | C21 | C17 | H17B | 70.4° | NaN° |
| H21 | C21 | C16 | H16 | 101.7° | 60.0° |
| H21 | C21 | C16 | H16A | 138.3° | 59.9° |
| H21 | C21 | C16 | H16B | 18.3° | 180.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
