U1M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| S | C4 | sing | 1.76Å | 1.77Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| N | S | sing | 1.66Å | 1.64Å | |
| C8 | N | sing | 1.47Å | 1.47Å | |
| C9 | C8 | sing | 1.53Å | 1.50Å | |
| N1 | C9 | sing | 1.47Å | 1.46Å | |
| N1 | C10 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | N | sing | 1.47Å | 1.47Å | |
| C12 | N1 | sing | 1.35Å | 1.35Å | |
| C12 | O2 | doub | 1.21Å | 1.23Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 121.0° | 120.0° |
| C | C1 | C7 | 120.9° | 120.0° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C2 | C3 | 121.3° | 120.0° |
| C2 | C1 | C7 | 118.1° | 120.0° |
| C1 | C2 | H3 | 119.4° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C3 | C2 | H3 | 119.3° | 120.0° |
| C2 | C3 | H4 | 119.9° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C3 | C4 | S | 117.4° | 120.0° |
| C4 | C3 | H4 | 119.9° | 120.0° |
| C4 | C5 | C6 | 125.9° | 120.0° |
| C4 | C5 | C7 | 117.2° | 119.9° |
| C5 | C4 | S | 122.4° | 120.0° |
| C6 | C5 | C7 | 116.9° | 120.0° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H5 | 109.5° | 109.4° |
| C5 | C6 | H7 | 109.5° | 109.4° |
| C5 | C7 | C1 | 123.1° | 120.0° |
| C5 | C7 | H8 | 118.5° | 120.0° |
| C1 | C7 | H8 | 118.5° | 120.0° |
| C4 | S | O | 108.8° | 106.4° |
| C4 | S | O1 | 107.6° | 106.4° |
| C4 | S | N | 107.4° | 107.2° |
| O | S | O1 | 119.6° | 123.2° |
| O | S | N | 106.6° | 106.4° |
| O1 | S | N | 106.3° | 106.4° |
| S | N | C8 | 116.9° | 120.6° |
| S | N | C11 | 117.1° | 120.6° |
| N | C8 | C9 | 108.4° | 108.6° |
| C8 | N | C11 | 111.6° | 118.8° |
| N | C8 | H10 | 109.7° | 109.7° |
| N | C8 | H9 | 109.7° | 109.7° |
| C8 | C9 | N1 | 110.1° | 108.6° |
| C9 | C8 | H10 | 109.7° | 109.6° |
| C9 | C8 | H9 | 109.7° | 109.7° |
| C8 | C9 | H12 | 109.3° | 109.6° |
| C8 | C9 | H11 | 109.3° | 109.6° |
| C9 | N1 | C10 | 112.5° | 118.8° |
| C9 | N1 | C12 | 123.4° | 120.6° |
| N1 | C9 | H12 | 109.3° | 109.6° |
| N1 | C9 | H11 | 109.3° | 109.6° |
| N1 | C10 | C11 | 110.5° | 108.6° |
| C10 | N1 | C12 | 124.1° | 120.6° |
| N1 | C10 | H14 | 109.2° | 109.7° |
| N1 | C10 | H13 | 109.2° | 109.6° |
| C10 | C11 | N | 108.8° | 108.6° |
| C11 | C10 | H14 | 109.2° | 109.6° |
| C11 | C10 | H13 | 109.2° | 109.6° |
| C10 | C11 | H16 | 109.6° | 109.6° |
| C10 | C11 | H15 | 109.6° | 109.6° |
| N | C11 | H16 | 109.7° | 109.6° |
| N | C11 | H15 | 109.6° | 109.6° |
| N1 | C12 | O2 | 123.1° | 119.9° |
| N1 | C12 | C13 | 116.6° | 120.0° |
| O2 | C12 | C13 | 120.2° | 120.1° |
| C12 | C13 | H19 | 109.5° | 109.5° |
| C12 | C13 | H18 | 109.4° | 109.5° |
| C12 | C13 | H17 | 109.5° | 109.5° |
| H6 | C6 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H5 | C6 | H7 | 109.5° | 109.5° |
| H10 | C8 | H9 | 109.5° | 109.6° |
| H14 | C10 | H13 | 109.5° | 109.8° |
| H19 | C13 | H18 | 109.5° | 109.4° |
| H19 | C13 | H17 | 109.5° | 109.5° |
| H18 | C13 | H17 | 109.5° | 109.4° |
| H1 | C | H2 | 109.5° | 109.6° |
| H1 | C | H | 109.4° | 109.4° |
| H2 | C | H | 109.5° | 109.5° |
| H16 | C11 | H15 | 109.5° | 109.7° |
| H12 | C9 | H11 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C7 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 179.9° | 179.9° |
| C | C1 | C7 | C5 | 179.9° | 180.0° |
| C | C1 | C7 | H8 | 0.1° | 0.0° |
| C1 | C | H1 | H2 | 120.0° | 120.1° |
| C1 | C | H1 | H | 120.0° | 119.9° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C | C1 | C2 | H3 | 0.1° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C7 | C5 | 0.0° | 0.0° |
| C2 | C1 | C7 | H8 | 179.9° | 180.0° |
| C2 | C1 | C | H1 | 90.0° | 90.1° |
| C2 | C1 | C | H2 | 150.0° | 30.0° |
| C2 | C1 | C | H | 30.0° | 150.0° |
| C1 | C2 | C3 | H4 | 179.9° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| C3 | C2 | C1 | C7 | 0.1° | 0.0° |
| C2 | C3 | C4 | S | 179.8° | 179.7° |
| C3 | C4 | C5 | S | 179.8° | 179.8° |
| C3 | C4 | C5 | C6 | 179.8° | 180.0° |
| C3 | C4 | C5 | C7 | 0.0° | 0.1° |
| C3 | C4 | S | O | 159.1° | 131.4° |
| C3 | C4 | S | O1 | 28.2° | 1.5° |
| C3 | C4 | S | N | 85.9° | 115.0° |
| C4 | C3 | C2 | H3 | 179.9° | 179.9° |
| C4 | C5 | C6 | C7 | 179.9° | 179.9° |
| C4 | C5 | C7 | C1 | 0.0° | 0.0° |
| C5 | C4 | S | O | 21.1° | 48.8° |
| C5 | C4 | S | O1 | 152.0° | 178.3° |
| C5 | C4 | S | N | 93.9° | 64.7° |
| C4 | C5 | C6 | H6 | 90.1° | 90.0° |
| C4 | C5 | C6 | H5 | 149.9° | 150.0° |
| C4 | C5 | C6 | H7 | 29.9° | 30.0° |
| C4 | C5 | C7 | H8 | 180.0° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C6 | C5 | C7 | C1 | 179.9° | 180.0° |
| C6 | C5 | C4 | S | 0.0° | 0.2° |
| C5 | C6 | H6 | H5 | 120.0° | 120.0° |
| C5 | C6 | H6 | H7 | 120.0° | 120.0° |
| C5 | C6 | H5 | H7 | 120.0° | 120.0° |
| C6 | C5 | C7 | H8 | 0.1° | 0.0° |
| C5 | C7 | C1 | H8 | 180.0° | 180.0° |
| C7 | C5 | C4 | S | 179.8° | 179.7° |
| C7 | C5 | C6 | H6 | 90.1° | 90.0° |
| C7 | C5 | C6 | H5 | 29.9° | 30.0° |
| C7 | C5 | C6 | H7 | 149.9° | 150.0° |
| C7 | C1 | C | H1 | 90.0° | 90.0° |
| C7 | C1 | C | H2 | 30.0° | 149.9° |
| C7 | C1 | C | H | 150.0° | 29.9° |
| C7 | C1 | C2 | H3 | 179.9° | 180.0° |
| C4 | S | O | O1 | 124.1° | 122.9° |
| C4 | S | O | N | 115.5° | 114.1° |
| C4 | S | O1 | N | 114.8° | 114.1° |
| C4 | S | N | C8 | 73.7° | 90.0° |
| C4 | S | N | C11 | 62.8° | 90.0° |
| S | C4 | C3 | H4 | 0.2° | 0.2° |
| O | S | O1 | N | 120.5° | 123.0° |
| O | S | N | C8 | 169.9° | 23.6° |
| O | S | N | C11 | 53.7° | 156.4° |
| O1 | S | N | C8 | 41.3° | 156.5° |
| O1 | S | N | C11 | 177.7° | 23.5° |
| S | N | C8 | C11 | 138.7° | 180.0° |
| S | N | C8 | C9 | 160.5° | 124.8° |
| S | N | C11 | C10 | 161.7° | 124.8° |
| S | N | C8 | H10 | 79.6° | 115.5° |
| S | N | C8 | H9 | 40.7° | 4.9° |
| S | N | C11 | H16 | 78.4° | 115.5° |
| S | N | C11 | H15 | 41.8° | 5.0° |
| N | C8 | C9 | H10 | 119.8° | 119.8° |
| N | C8 | C9 | H9 | 119.8° | 119.9° |
| N | C8 | C9 | N1 | 57.9° | 49.4° |
| C8 | N | C11 | C10 | 59.6° | 55.2° |
| N | C8 | H10 | H9 | 120.5° | 120.4° |
| C8 | N | C11 | H16 | 60.3° | 64.5° |
| C8 | N | C11 | H15 | 179.5° | 175.0° |
| N | C8 | C9 | H12 | 178.0° | 70.3° |
| N | C8 | C9 | H11 | 62.2° | 169.2° |
| C8 | C9 | N1 | H12 | 120.1° | 119.8° |
| C8 | C9 | N1 | H11 | 120.1° | 119.8° |
| C8 | C9 | N1 | C10 | 57.0° | 55.2° |
| C9 | C8 | N | C11 | 60.7° | 55.2° |
| C8 | C9 | N1 | C12 | 124.4° | 124.5° |
| C9 | C8 | H10 | H9 | 120.5° | 120.4° |
| C8 | C9 | H12 | H11 | 119.7° | 120.4° |
| C9 | N1 | C10 | C12 | 178.6° | 179.7° |
| C9 | N1 | C10 | C11 | 55.9° | 55.2° |
| C9 | N1 | C12 | O2 | 159.1° | 0.0° |
| C9 | N1 | C12 | C13 | 24.2° | 180.0° |
| N1 | C9 | C8 | H10 | 61.9° | 70.4° |
| N1 | C9 | C8 | H9 | 177.7° | 169.3° |
| C9 | N1 | C10 | H14 | 176.0° | 174.9° |
| C9 | N1 | C10 | H13 | 64.2° | 64.5° |
| N1 | C9 | H12 | H11 | 119.7° | 120.4° |
| N1 | C10 | C11 | H14 | 120.1° | 119.8° |
| N1 | C10 | C11 | H13 | 120.1° | 119.7° |
| N1 | C10 | C11 | N | 55.7° | 49.4° |
| C10 | N1 | C12 | O2 | 22.4° | 179.7° |
| C10 | N1 | C12 | C13 | 154.2° | 0.3° |
| N1 | C10 | H14 | H13 | 119.5° | 120.5° |
| N1 | C10 | C11 | H16 | 64.3° | 70.3° |
| N1 | C10 | C11 | H15 | 175.6° | 169.2° |
| C10 | N1 | C9 | H12 | 177.1° | 64.6° |
| C10 | N1 | C9 | H11 | 63.1° | 175.0° |
| C10 | C11 | N | H16 | 119.9° | 119.8° |
| C10 | C11 | N | H15 | 119.9° | 119.7° |
| C11 | C10 | N1 | C12 | 125.5° | 124.5° |
| C11 | C10 | H14 | H13 | 119.5° | 120.3° |
| C10 | C11 | H16 | H15 | 120.3° | 120.4° |
| C11 | N | C8 | H10 | 59.1° | 64.5° |
| C11 | N | C8 | H9 | 179.4° | 175.1° |
| N | C11 | C10 | H14 | 175.8° | 169.2° |
| N | C11 | C10 | H13 | 64.5° | 70.3° |
| N | C11 | H16 | H15 | 120.3° | 120.4° |
| N1 | C12 | O2 | C13 | 176.6° | 179.9° |
| C12 | N1 | C10 | H14 | 5.4° | 4.8° |
| C12 | N1 | C10 | H13 | 114.3° | 115.8° |
| N1 | C12 | C13 | H19 | 176.8° | 90.0° |
| N1 | C12 | C13 | H18 | 63.2° | 150.1° |
| N1 | C12 | C13 | H17 | 56.8° | 30.1° |
| C12 | N1 | C9 | H12 | 4.3° | 115.7° |
| C12 | N1 | C9 | H11 | 115.5° | 4.8° |
| O2 | C12 | C13 | H19 | 0.0° | 90.0° |
| O2 | C12 | C13 | H18 | 120.0° | 30.0° |
| O2 | C12 | C13 | H17 | 120.0° | 150.0° |
| C12 | C13 | H19 | H18 | 120.0° | 120.0° |
| C12 | C13 | H19 | H17 | 120.0° | 120.1° |
| C12 | C13 | H18 | H17 | 120.0° | 120.0° |
| H6 | C6 | H5 | H7 | 120.0° | 120.1° |
| H10 | C8 | C9 | H12 | 58.2° | 169.9° |
| H10 | C8 | C9 | H11 | 178.0° | 49.4° |
| H9 | C8 | C9 | H12 | 62.2° | 49.6° |
| H9 | C8 | C9 | H11 | 57.6° | 71.0° |
| H14 | C10 | C11 | H16 | 55.9° | 49.5° |
| H14 | C10 | C11 | H15 | 64.3° | 71.0° |
| H13 | C10 | C11 | H16 | 175.6° | 169.9° |
| H13 | C10 | C11 | H15 | 55.4° | 49.4° |
| H19 | C13 | H18 | H17 | 120.0° | 119.9° |
| H1 | C | H2 | H | 119.9° | 120.0° |
| H3 | C2 | C3 | H4 | 0.1° | 0.0° |
