UIE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.34Å | 1.29Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C5 | sing | 1.40Å | 1.30Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | N9 | sing | 1.46Å | 1.50Å | |
| N9 | S10 | sing | 1.66Å | 1.73Å | |
| S10 | C11 | sing | 1.76Å | 1.78Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| S10 | O17 | doub | 1.42Å | 1.44Å | |
| S10 | O18 | doub | 1.42Å | 1.44Å | |
| N9 | C19 | sing | 1.46Å | 1.48Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.35Å | Aromatic |
| C23 | S24 | sing | 1.76Å | 1.78Å | |
| S24 | O25 | doub | 1.42Å | 1.44Å | |
| S24 | N26 | sing | 1.66Å | 1.58Å | |
| S24 | O27 | doub | 1.42Å | 1.43Å | |
| C23 | C28 | sing | 1.38Å | 1.37Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | O33 | doub | 1.21Å | 1.27Å | |
| C32 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| N26 | H26A | sing | 0.97Å | 1.00Å | |
| N26 | H26B | sing | 0.97Å | 1.00Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 118.4° | 120.0° |
| O1 | C2 | O33 | 125.8° | 120.0° |
| C2 | O1 | H1 | 109.5° | 117.0° |
| C2 | C3 | N4 | 115.0° | 109.5° |
| C3 | C2 | O33 | 115.8° | 120.0° |
| C2 | C3 | H3B | 108.1° | 109.5° |
| C2 | C3 | H3A | 108.0° | 109.5° |
| C3 | N4 | C5 | 126.3° | 120.0° |
| N4 | C3 | H3B | 108.1° | 109.5° |
| N4 | C3 | H3A | 108.1° | 109.4° |
| C3 | N4 | H4 | 105.1° | 120.0° |
| N4 | C5 | C6 | 123.6° | 120.1° |
| N4 | C5 | C32 | 115.7° | 120.1° |
| C5 | N4 | H4 | 105.1° | 120.0° |
| C5 | C6 | C7 | 121.2° | 120.0° |
| C6 | C5 | C32 | 120.1° | 119.8° |
| C5 | C6 | H6 | 119.4° | 120.0° |
| C6 | C7 | C8 | 121.0° | 120.0° |
| C6 | C7 | C30 | 117.5° | 120.0° |
| C7 | C6 | H6 | 119.4° | 120.0° |
| C7 | C8 | N9 | 121.2° | 109.5° |
| C8 | C7 | C30 | 120.2° | 120.0° |
| C7 | C8 | H8B | 106.5° | 109.5° |
| C7 | C8 | H8A | 106.5° | 109.4° |
| C8 | N9 | S10 | 125.4° | 120.0° |
| C8 | N9 | C19 | 111.9° | 120.0° |
| N9 | C8 | H8B | 106.4° | 109.5° |
| N9 | C8 | H8A | 106.4° | 109.5° |
| N9 | S10 | C11 | 109.0° | 107.2° |
| N9 | S10 | O17 | 107.5° | 106.4° |
| N9 | S10 | O18 | 107.5° | 106.4° |
| S10 | N9 | C19 | 122.5° | 120.0° |
| S10 | C11 | C12 | 119.7° | 120.0° |
| C11 | S10 | O17 | 107.3° | 106.4° |
| C11 | S10 | O18 | 105.8° | 106.4° |
| S10 | C11 | C16 | 119.5° | 120.0° |
| C11 | C12 | C13 | 119.0° | 120.0° |
| C12 | C11 | C16 | 120.8° | 120.0° |
| C11 | C12 | H12 | 120.5° | 120.0° |
| C12 | C13 | C14 | 120.5° | 120.0° |
| C13 | C12 | H12 | 120.5° | 120.0° |
| C12 | C13 | H13 | 119.8° | 120.0° |
| C13 | C14 | C15 | 119.7° | 120.0° |
| C14 | C13 | H13 | 119.7° | 120.0° |
| C13 | C14 | H14 | 120.2° | 120.0° |
| C14 | C15 | C16 | 120.4° | 120.0° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C15 | C14 | H14 | 120.1° | 120.0° |
| C15 | C16 | C11 | 119.6° | 120.0° |
| C15 | C16 | H16 | 120.2° | 120.0° |
| C16 | C15 | H15 | 119.8° | 120.0° |
| O17 | S10 | O18 | 119.4° | 123.2° |
| N9 | C19 | C20 | 116.9° | 109.5° |
| N9 | C19 | H19A | 107.5° | 109.5° |
| N9 | C19 | H19B | 107.6° | 109.5° |
| C19 | C20 | C21 | 123.5° | 120.0° |
| C19 | C20 | C29 | 119.2° | 120.0° |
| C20 | C19 | H19A | 107.6° | 109.5° |
| C20 | C19 | H19B | 107.6° | 109.4° |
| C20 | C21 | C22 | 121.7° | 120.0° |
| C21 | C20 | C29 | 117.0° | 120.0° |
| C20 | C21 | H21 | 119.1° | 120.0° |
| C21 | C22 | C23 | 119.6° | 120.0° |
| C22 | C21 | H21 | 119.1° | 120.0° |
| C21 | C22 | H22 | 120.2° | 120.0° |
| C22 | C23 | S24 | 119.7° | 120.0° |
| C22 | C23 | C28 | 119.7° | 120.0° |
| C23 | C22 | H22 | 120.2° | 120.0° |
| C23 | S24 | O25 | 104.7° | 106.4° |
| C23 | S24 | N26 | 108.5° | 107.2° |
| C23 | S24 | O27 | 105.8° | 106.4° |
| S24 | C23 | C28 | 120.5° | 120.0° |
| O25 | S24 | N26 | 111.0° | 106.4° |
| O25 | S24 | O27 | 116.6° | 123.1° |
| N26 | S24 | O27 | 109.7° | 106.4° |
| S24 | N26 | H26A | 109.5° | 120.0° |
| S24 | N26 | H26B | 109.5° | 120.0° |
| C23 | C28 | C29 | 120.4° | 120.0° |
| C23 | C28 | H28 | 119.8° | 120.0° |
| C28 | C29 | C20 | 121.5° | 120.0° |
| C29 | C28 | H28 | 119.8° | 120.0° |
| C28 | C29 | H29 | 119.2° | 120.0° |
| C7 | C30 | C31 | 121.3° | 120.2° |
| C7 | C30 | H30 | 119.3° | 119.8° |
| C30 | C31 | C32 | 120.8° | 120.0° |
| C31 | C30 | H30 | 119.3° | 120.0° |
| C30 | C31 | H31 | 119.6° | 119.9° |
| C31 | C32 | C5 | 119.0° | 119.9° |
| C32 | C31 | H31 | 119.6° | 120.0° |
| C31 | C32 | H32 | 120.5° | 120.0° |
| C5 | C32 | H32 | 120.5° | 120.0° |
| C11 | C16 | H16 | 120.2° | 120.0° |
| C20 | C29 | H29 | 119.3° | 120.0° |
| H3B | C3 | H3A | 109.5° | 109.5° |
| H8B | C8 | H8A | 109.5° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.5° |
| H26A | N26 | H26B | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | O33 | 179.3° | 179.8° |
| O1 | C2 | C3 | N4 | 31.9° | 179.8° |
| O1 | C2 | C3 | H3B | 152.7° | 59.7° |
| O1 | C2 | C3 | H3A | 89.0° | 60.3° |
| C2 | C3 | N4 | H3B | 120.8° | 120.0° |
| C2 | C3 | N4 | H3A | 120.8° | 120.0° |
| C2 | C3 | N4 | C5 | 130.4° | 180.0° |
| C2 | C3 | H3B | H3A | 117.4° | 120.0° |
| C3 | C2 | O1 | H1 | 179.2° | 180.0° |
| C2 | C3 | N4 | H4 | 8.1° | 0.1° |
| C3 | N4 | C5 | H4 | 122.3° | 179.9° |
| C3 | N4 | C5 | C6 | 167.7° | 180.0° |
| N4 | C3 | C2 | O33 | 148.9° | 0.0° |
| C3 | N4 | C5 | C32 | 3.1° | 0.4° |
| N4 | C3 | H3B | H3A | 117.5° | 120.0° |
| N4 | C5 | C6 | C32 | 170.4° | 179.6° |
| N4 | C5 | C6 | C7 | 170.7° | 180.0° |
| N4 | C5 | C32 | C31 | 171.3° | 179.7° |
| C5 | N4 | C3 | H3B | 108.8° | 60.0° |
| C5 | N4 | C3 | H3A | 9.6° | 60.1° |
| N4 | C5 | C6 | H6 | 9.3° | 0.0° |
| N4 | C5 | C32 | H32 | 8.7° | 0.4° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 166.3° | 180.0° |
| C5 | C6 | C7 | C30 | 0.5° | 0.0° |
| C6 | C5 | C32 | C31 | 0.2° | 0.7° |
| C6 | C5 | N4 | H4 | 45.4° | 0.1° |
| C6 | C5 | C32 | H32 | 179.8° | 180.0° |
| C6 | C7 | C8 | C30 | 166.5° | 180.0° |
| C6 | C7 | C8 | N9 | 78.3° | 95.5° |
| C6 | C7 | C30 | C31 | 0.7° | 0.0° |
| C7 | C6 | C5 | C32 | 0.3° | 0.3° |
| C6 | C7 | C8 | H8B | 43.3° | 144.5° |
| C6 | C7 | C8 | H8A | 160.1° | 24.5° |
| C6 | C7 | C30 | H30 | 179.4° | 180.0° |
| C7 | C8 | N9 | H8B | 121.6° | 120.0° |
| C7 | C8 | N9 | H8A | 121.6° | 120.0° |
| C7 | C8 | N9 | S10 | 120.7° | 96.6° |
| C7 | C8 | N9 | C19 | 53.6° | 83.4° |
| C8 | C7 | C30 | C31 | 166.3° | 180.0° |
| C8 | C7 | C6 | H6 | 13.7° | 0.0° |
| C7 | C8 | H8B | H8A | 114.7° | 120.0° |
| C8 | C7 | C30 | H30 | 13.7° | 0.0° |
| C8 | N9 | S10 | C19 | 173.7° | 180.0° |
| C8 | N9 | S10 | C11 | 104.4° | 96.0° |
| C8 | N9 | S10 | O17 | 139.6° | 17.4° |
| C8 | N9 | S10 | O18 | 9.8° | 150.4° |
| C8 | N9 | C19 | C20 | 86.9° | 83.2° |
| N9 | C8 | C7 | C30 | 115.2° | 84.4° |
| N9 | C8 | H8B | H8A | 114.7° | 120.0° |
| C8 | N9 | C19 | H19A | 34.2° | 36.7° |
| C8 | N9 | C19 | H19B | 152.0° | 156.8° |
| N9 | S10 | C11 | O17 | 116.2° | 113.5° |
| N9 | S10 | C11 | O18 | 115.3° | 113.5° |
| N9 | S10 | C11 | C12 | 93.9° | 95.8° |
| N9 | S10 | O17 | O18 | 122.7° | 122.9° |
| S10 | N9 | C19 | C20 | 98.6° | 96.8° |
| N9 | S10 | C11 | C16 | 87.6° | 84.2° |
| S10 | N9 | C8 | H8B | 0.9° | 143.4° |
| S10 | N9 | C8 | H8A | 117.6° | 23.3° |
| S10 | N9 | C19 | H19A | 140.3° | 143.3° |
| S10 | N9 | C19 | H19B | 22.5° | 23.2° |
| S10 | C11 | C12 | C16 | 178.5° | 180.0° |
| S10 | C11 | C12 | C13 | 178.7° | 180.0° |
| S10 | C11 | C16 | C15 | 178.9° | 179.4° |
| C11 | S10 | O17 | O18 | 120.1° | 123.0° |
| C11 | S10 | N9 | C19 | 81.9° | 84.0° |
| S10 | C11 | C12 | H12 | 1.3° | 0.3° |
| S10 | C11 | C16 | H16 | 1.1° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 0.2° | 0.3° |
| C12 | C11 | C16 | C15 | 0.4° | 0.6° |
| C12 | C11 | S10 | O17 | 149.9° | 17.7° |
| C12 | C11 | S10 | O18 | 21.4° | 150.7° |
| C11 | C12 | C13 | H13 | 179.8° | 179.8° |
| C12 | C11 | C16 | H16 | 179.6° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C13 | C12 | C11 | C16 | 0.2° | 0.0° |
| C12 | C13 | C14 | H14 | 179.7° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.6° |
| C14 | C13 | C12 | H12 | 179.8° | 180.0° |
| C13 | C14 | C15 | H15 | 179.9° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 179.0° |
| C14 | C15 | C16 | C11 | 0.2° | 0.9° |
| C15 | C14 | C13 | H13 | 179.6° | 179.9° |
| C14 | C15 | C16 | H16 | 179.8° | 179.7° |
| C15 | C16 | C11 | H16 | 180.0° | 179.4° |
| C16 | C15 | C14 | H14 | 179.9° | 179.5° |
| O17 | S10 | N9 | C19 | 34.1° | 162.5° |
| O17 | S10 | C11 | C16 | 28.6° | 162.3° |
| O18 | S10 | N9 | C19 | 163.9° | 29.6° |
| O18 | S10 | C11 | C16 | 157.1° | 29.3° |
| N9 | C19 | C20 | H19A | 121.1° | 120.0° |
| N9 | C19 | C20 | H19B | 121.1° | 120.0° |
| N9 | C19 | C20 | C21 | 1.7° | 95.2° |
| N9 | C19 | C20 | C29 | 175.6° | 85.0° |
| C19 | N9 | C8 | H8B | 175.2° | 36.6° |
| C19 | N9 | C8 | H8A | 68.1° | 156.7° |
| N9 | C19 | H19A | H19B | 116.6° | 120.1° |
| C19 | C20 | C21 | C29 | 174.1° | 179.7° |
| C19 | C20 | C21 | C22 | 173.1° | 179.7° |
| C19 | C20 | C29 | C28 | 172.9° | 179.7° |
| C19 | C20 | C21 | H21 | 6.9° | 0.3° |
| C19 | C20 | C29 | H29 | 7.1° | 0.3° |
| C20 | C19 | H19A | H19B | 116.6° | 120.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C21 | C20 | C29 | C28 | 1.4° | 0.0° |
| C20 | C21 | C22 | H22 | 179.8° | 180.0° |
| C21 | C20 | C29 | H29 | 178.6° | 180.0° |
| C21 | C20 | C19 | H19A | 122.7° | 144.8° |
| C21 | C20 | C19 | H19B | 119.4° | 24.8° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | S24 | 175.8° | 180.0° |
| C21 | C22 | C23 | C28 | 0.9° | 0.0° |
| C22 | C21 | C20 | C29 | 1.0° | 0.0° |
| C22 | C23 | S24 | C28 | 176.7° | 180.0° |
| C22 | C23 | S24 | O25 | 149.8° | 23.5° |
| C22 | C23 | S24 | N26 | 31.1° | 90.0° |
| C22 | C23 | S24 | O27 | 86.5° | 156.4° |
| C22 | C23 | C28 | C29 | 0.5° | 0.0° |
| C23 | C22 | C21 | H21 | 179.8° | 180.0° |
| C22 | C23 | C28 | H28 | 179.5° | 180.0° |
| C23 | S24 | O25 | N26 | 116.9° | 114.1° |
| C23 | S24 | O25 | O27 | 116.5° | 123.0° |
| C23 | S24 | N26 | O27 | 115.1° | 113.6° |
| S24 | C23 | C28 | C29 | 176.2° | 180.0° |
| S24 | C23 | C22 | H22 | 4.2° | 0.0° |
| S24 | C23 | C28 | H28 | 3.8° | 0.0° |
| C23 | S24 | N26 | H26A | 180.0° | 0.1° |
| C23 | S24 | N26 | H26B | 60.0° | 180.0° |
| O25 | S24 | N26 | O27 | 130.3° | 132.9° |
| O25 | S24 | C23 | C28 | 27.0° | 156.4° |
| O25 | S24 | N26 | H26A | 65.4° | 113.6° |
| O25 | S24 | N26 | H26B | 54.6° | 66.5° |
| N26 | S24 | C23 | C28 | 145.6° | 90.1° |
| S24 | N26 | H26A | H26B | 120.0° | 179.9° |
| O27 | S24 | C23 | C28 | 96.8° | 23.5° |
| O27 | S24 | N26 | H26A | 64.9° | 113.5° |
| O27 | S24 | N26 | H26B | 175.1° | 66.4° |
| C23 | C28 | C29 | H28 | 180.0° | 180.0° |
| C23 | C28 | C29 | C20 | 0.7° | 0.0° |
| C28 | C23 | C22 | H22 | 179.1° | 180.0° |
| C23 | C28 | C29 | H29 | 179.3° | 180.0° |
| C28 | C29 | C20 | H29 | 180.0° | 180.0° |
| C7 | C30 | C31 | H30 | 180.0° | 180.0° |
| C7 | C30 | C31 | C32 | 0.6° | 0.3° |
| C30 | C7 | C6 | H6 | 179.5° | 180.0° |
| C30 | C7 | C8 | H8B | 123.2° | 35.6° |
| C30 | C7 | C8 | H8A | 6.4° | 155.6° |
| C7 | C30 | C31 | H31 | 179.3° | 180.0° |
| C30 | C31 | C32 | H31 | 180.0° | 179.7° |
| C30 | C31 | C32 | C5 | 0.4° | 0.6° |
| C30 | C31 | C32 | H32 | 179.6° | 180.0° |
| C31 | C32 | C5 | H32 | 180.0° | 179.4° |
| C32 | C31 | C30 | H30 | 179.4° | 179.7° |
| O33 | C2 | C3 | H3B | 28.0° | 120.0° |
| O33 | C2 | C3 | H3A | 90.3° | 119.9° |
| O33 | C2 | O1 | H1 | 0.0° | 0.2° |
| C32 | C5 | C6 | H6 | 179.7° | 179.7° |
| C32 | C5 | N4 | H4 | 125.4° | 179.7° |
| C5 | C32 | C31 | H31 | 179.6° | 179.7° |
| C16 | C11 | C12 | H12 | 179.8° | 179.7° |
| C11 | C16 | C15 | H15 | 179.7° | 179.9° |
| C29 | C20 | C21 | H21 | 179.0° | 180.0° |
| C20 | C29 | C28 | H28 | 179.3° | 180.0° |
| C29 | C20 | C19 | H19A | 63.3° | 34.9° |
| C29 | C20 | C19 | H19B | 54.5° | 155.0° |
| H3B | C3 | N4 | H4 | 129.0° | 120.0° |
| H3A | C3 | N4 | H4 | 112.7° | 120.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
| H13 | C13 | C14 | H14 | 0.3° | 0.0° |
| H16 | C16 | C15 | H15 | 0.2° | 0.6° |
| H15 | C15 | C14 | H14 | 0.1° | 0.4° |
| H21 | C21 | C22 | H22 | 0.2° | 0.0° |
| H28 | C28 | C29 | H29 | 0.7° | 0.0° |
| H30 | C30 | C31 | H31 | 0.6° | 0.0° |
| H31 | C31 | C32 | H32 | 0.4° | 0.3° |
