57U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C11 | sing | 1.43Å | 1.42Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| N9 | C10 | sing | 1.32Å | 1.38Å | Aromatic |
| N9 | C8 | doub | 1.30Å | 1.37Å | Aromatic |
| C10 | C6 | doub | 1.35Å | 1.49Å | Aromatic |
| N13 | C8 | sing | 1.39Å | 1.39Å | |
| N13 | C14 | sing | 1.35Å | 1.36Å | |
| C8 | S7 | sing | 1.71Å | 1.73Å | Aromatic |
| N15 | C14 | sing | 1.35Å | 1.33Å | |
| N15 | C16 | sing | 1.46Å | 1.46Å | |
| C14 | O18 | doub | 1.22Å | 1.24Å | |
| C6 | S7 | sing | 1.76Å | 1.72Å | Aromatic |
| C6 | C5 | sing | 1.47Å | 1.49Å | |
| N1 | C5 | sing | 1.37Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.37Å | 1.35Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| N15 | H7 | sing | 0.97Å | 1.00Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| O12 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C11 | C10 | 109.8° | 109.5° |
| O12 | C11 | H5 | 109.4° | 109.5° |
| O12 | C11 | H6 | 109.4° | 109.5° |
| C11 | O12 | H14 | 109.5° | 114.0° |
| C11 | C10 | N9 | 123.1° | 122.9° |
| C11 | C10 | C6 | 126.2° | 122.9° |
| C10 | C11 | H5 | 109.4° | 109.5° |
| C10 | C11 | H6 | 109.4° | 109.4° |
| C10 | N9 | C8 | 114.8° | 117.1° |
| N9 | C10 | C6 | 110.7° | 114.2° |
| N9 | C8 | N13 | 120.9° | 124.8° |
| N9 | C8 | S7 | 112.5° | 110.3° |
| C10 | C6 | S7 | 109.9° | 107.9° |
| C10 | C6 | C5 | 127.5° | 126.1° |
| C8 | N13 | C14 | 123.7° | 120.0° |
| N13 | C8 | S7 | 126.2° | 124.8° |
| C8 | N13 | H13 | 118.2° | 120.0° |
| N13 | C14 | N15 | 117.1° | 120.1° |
| N13 | C14 | O18 | 124.4° | 120.0° |
| C14 | N13 | H13 | 118.2° | 120.0° |
| C8 | S7 | C6 | 92.2° | 90.4° |
| C14 | N15 | C16 | 129.0° | 120.0° |
| N15 | C14 | O18 | 118.5° | 119.9° |
| C14 | N15 | H7 | 115.5° | 120.0° |
| N15 | C16 | C17 | 109.0° | 109.5° |
| C16 | N15 | H7 | 115.5° | 120.0° |
| N15 | C16 | H8 | 109.6° | 109.5° |
| N15 | C16 | H9 | 109.6° | 109.5° |
| S7 | C6 | C5 | 122.6° | 126.0° |
| C6 | C5 | N1 | 125.2° | 126.0° |
| C6 | C5 | C4 | 121.7° | 126.1° |
| C5 | N1 | C2 | 105.5° | 108.6° |
| N1 | C5 | C4 | 113.1° | 107.8° |
| C5 | N1 | H4 | 127.2° | 125.7° |
| N1 | C2 | C3 | 109.4° | 108.5° |
| N1 | C2 | H3 | 125.3° | 125.7° |
| C2 | N1 | H4 | 127.2° | 125.7° |
| C17 | C16 | H8 | 109.6° | 109.4° |
| C17 | C16 | H9 | 109.6° | 109.5° |
| C16 | C17 | H10 | 109.5° | 109.5° |
| C16 | C17 | H11 | 109.5° | 109.4° |
| C16 | C17 | H12 | 109.5° | 109.4° |
| C5 | C4 | C3 | 103.8° | 107.4° |
| C5 | C4 | H1 | 128.1° | 126.3° |
| C2 | C3 | C4 | 108.2° | 107.7° |
| C2 | C3 | H2 | 125.9° | 126.1° |
| C3 | C2 | H3 | 125.3° | 125.8° |
| C3 | C4 | H1 | 128.1° | 126.3° |
| C4 | C3 | H2 | 125.9° | 126.1° |
| H5 | C11 | H6 | 109.5° | 109.4° |
| H8 | C16 | H9 | 109.4° | 109.4° |
| H10 | C17 | H11 | 109.5° | 109.5° |
| H10 | C17 | H12 | 109.4° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C11 | C10 | H5 | 120.1° | 120.0° |
| O12 | C11 | C10 | H6 | 120.0° | 120.1° |
| O12 | C11 | C10 | N9 | 118.7° | 90.5° |
| O12 | C11 | C10 | C6 | 61.6° | 90.0° |
| O12 | C11 | H5 | H6 | 119.8° | 120.1° |
| C11 | C10 | N9 | C6 | 179.7° | 179.5° |
| C11 | C10 | N9 | C8 | 179.2° | 179.9° |
| C11 | C10 | C6 | S7 | 179.4° | 179.9° |
| C11 | C10 | C6 | C5 | 0.1° | 0.5° |
| C10 | C11 | H5 | H6 | 119.9° | 119.9° |
| C10 | C11 | O12 | H14 | 180.0° | 179.9° |
| C10 | N9 | C8 | N13 | 175.2° | 179.7° |
| C10 | N9 | C8 | S7 | 2.1° | 0.0° |
| N9 | C10 | C6 | S7 | 0.4° | 0.6° |
| N9 | C10 | C6 | C5 | 179.6° | 179.9° |
| N9 | C10 | C11 | H5 | 1.4° | 29.5° |
| N9 | C10 | C11 | H6 | 121.3° | 149.4° |
| C8 | N9 | C10 | C6 | 1.1° | 0.4° |
| N9 | C8 | N13 | S7 | 172.1° | 179.7° |
| N9 | C8 | N13 | C14 | 156.4° | 0.3° |
| N9 | C8 | S7 | C6 | 1.9° | 0.3° |
| N9 | C8 | N13 | H13 | 23.6° | 179.8° |
| C10 | C6 | S7 | C8 | 1.3° | 0.5° |
| C10 | C6 | S7 | C5 | 179.3° | 179.5° |
| C10 | C6 | C5 | N1 | 8.2° | 34.7° |
| C10 | C6 | C5 | C4 | 169.2° | 145.5° |
| C6 | C10 | C11 | H5 | 178.3° | 149.9° |
| C6 | C10 | C11 | H6 | 58.4° | 30.0° |
| C8 | N13 | C14 | H13 | 180.0° | 180.0° |
| C8 | N13 | C14 | N15 | 172.4° | 180.0° |
| C8 | N13 | C14 | O18 | 8.2° | 0.1° |
| N13 | C8 | S7 | C6 | 174.6° | 180.0° |
| C14 | N13 | C8 | S7 | 15.7° | 180.0° |
| N13 | C14 | N15 | O18 | 179.4° | 180.0° |
| N13 | C14 | N15 | C16 | 176.4° | 180.0° |
| N13 | C14 | N15 | H7 | 3.5° | 0.0° |
| C8 | S7 | C6 | C5 | 179.5° | 180.0° |
| S7 | C8 | N13 | H13 | 164.3° | 0.0° |
| C14 | N15 | C16 | H7 | 180.0° | 179.9° |
| C14 | N15 | C16 | C17 | 146.3° | 180.0° |
| C14 | N15 | C16 | H8 | 26.3° | 60.0° |
| C14 | N15 | C16 | H9 | 93.8° | 60.0° |
| N15 | C14 | N13 | H13 | 7.6° | 0.0° |
| C16 | N15 | C14 | O18 | 3.0° | 0.0° |
| N15 | C16 | C17 | H8 | 119.9° | 120.1° |
| N15 | C16 | C17 | H9 | 119.9° | 120.1° |
| N15 | C16 | H8 | H9 | 120.2° | 120.0° |
| N15 | C16 | C17 | H10 | 180.0° | 180.0° |
| N15 | C16 | C17 | H11 | 60.0° | 59.9° |
| N15 | C16 | C17 | H12 | 60.0° | 60.0° |
| O18 | C14 | N15 | H7 | 177.0° | 179.9° |
| O18 | C14 | N13 | H13 | 171.8° | 179.9° |
| S7 | C6 | C5 | N1 | 172.6° | 144.7° |
| S7 | C6 | C5 | C4 | 9.9° | 35.1° |
| C6 | C5 | N1 | C4 | 177.7° | 179.8° |
| C6 | C5 | N1 | C2 | 179.6° | 179.8° |
| C6 | C5 | C4 | C3 | 179.5° | 180.0° |
| C6 | C5 | C4 | H1 | 0.5° | 0.0° |
| C6 | C5 | N1 | H4 | 0.4° | 0.1° |
| C5 | N1 | C2 | H4 | 180.0° | 179.9° |
| C5 | N1 | C2 | C3 | 1.4° | 0.4° |
| N1 | C5 | C4 | C3 | 1.7° | 0.2° |
| N1 | C5 | C4 | H1 | 178.3° | 179.8° |
| C5 | N1 | C2 | H3 | 178.6° | 179.8° |
| C2 | N1 | C5 | C4 | 2.0° | 0.4° |
| N1 | C2 | C3 | H3 | 180.0° | 179.8° |
| N1 | C2 | C3 | C4 | 0.4° | 0.2° |
| N1 | C2 | C3 | H2 | 179.6° | 179.8° |
| C17 | C16 | N15 | H7 | 33.8° | 0.0° |
| C17 | C16 | H8 | H9 | 120.3° | 119.9° |
| C16 | C17 | H10 | H11 | 120.0° | 120.0° |
| C16 | C17 | H10 | H12 | 120.0° | 120.0° |
| C16 | C17 | H11 | H12 | 120.0° | 119.9° |
| C5 | C4 | C3 | C2 | 0.8° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 179.3° | 180.0° |
| C4 | C5 | N1 | H4 | 178.1° | 179.7° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H1 | 179.2° | 180.0° |
| C3 | C2 | N1 | H4 | 178.6° | 179.7° |
| C4 | C3 | C2 | H3 | 179.6° | 180.0° |
| H1 | C4 | C3 | H2 | 0.8° | 0.0° |
| H2 | C3 | C2 | H3 | 0.4° | 0.0° |
| H3 | C2 | N1 | H4 | 1.4° | 0.1° |
| H5 | C11 | O12 | H14 | 60.0° | 60.0° |
| H6 | C11 | O12 | H14 | 59.9° | 59.9° |
| H7 | N15 | C16 | H8 | 153.7° | 119.9° |
| H7 | N15 | C16 | H9 | 86.2° | 120.1° |
| H8 | C16 | C17 | H10 | 60.1° | 60.0° |
| H8 | C16 | C17 | H11 | 179.9° | 180.0° |
| H8 | C16 | C17 | H12 | 59.9° | 60.1° |
| H9 | C16 | C17 | H10 | 60.0° | 59.9° |
| H9 | C16 | C17 | H11 | 60.0° | 60.1° |
| H9 | C16 | C17 | H12 | 180.0° | 180.0° |
| H10 | C17 | H11 | H12 | 120.0° | 120.0° |
