O3U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| N3 | C14 | trip | 1.14Å | 1.15Å | |
| O | C12 | doub | 1.21Å | 1.23Å | |
| C12 | N1 | sing | 1.35Å | 1.36Å | |
| C14 | C10 | sing | 1.47Å | 1.42Å | |
| N1 | C11 | sing | 1.37Å | 1.38Å | |
| C10 | C11 | sing | 1.51Å | 1.35Å | |
| C10 | C4 | sing | 1.53Å | 1.52Å | |
| C11 | N2 | doub | 1.30Å | 1.36Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | C4 | sing | 1.53Å | 1.55Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | C2 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| N2 | C1 | sing | 1.35Å | 1.37Å | |
| C2 | C1 | doub | 1.38Å | 1.36Å | |
| C2 | C3 | sing | 1.43Å | 1.42Å | |
| C1 | S | sing | 1.76Å | 1.75Å | |
| C | S | sing | 1.81Å | 1.80Å | |
| C3 | N | trip | 1.14Å | 1.15Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | O | 121.3° | 120.0° |
| C13 | C12 | N1 | 115.3° | 120.0° |
| C12 | C13 | H11 | 109.5° | 109.5° |
| C12 | C13 | H12 | 109.5° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| N3 | C14 | C10 | 176.7° | 180.0° |
| O | C12 | N1 | 122.7° | 120.0° |
| C12 | N1 | C11 | 127.4° | 120.0° |
| C12 | N1 | H1 | 116.3° | 120.0° |
| C14 | C10 | C11 | 116.6° | 109.4° |
| C14 | C10 | C4 | 120.1° | 109.5° |
| C14 | C10 | H10 | 92.8° | 109.4° |
| N1 | C11 | C10 | 125.2° | 119.4° |
| N1 | C11 | N2 | 115.0° | 119.4° |
| C11 | N1 | H1 | 116.3° | 120.0° |
| C11 | C10 | C4 | 122.6° | 109.5° |
| C10 | C11 | N2 | 119.8° | 121.2° |
| C11 | C10 | H10 | 92.9° | 109.4° |
| C10 | C4 | C9 | 105.0° | 109.6° |
| C10 | C4 | C5 | 96.7° | 109.6° |
| C10 | C4 | C2 | 110.7° | 109.0° |
| C4 | C10 | H10 | 92.6° | 109.5° |
| C11 | N2 | C1 | 124.0° | 122.0° |
| C8 | C9 | C4 | 115.3° | 109.5° |
| C9 | C8 | C7 | 111.2° | 109.4° |
| C9 | C8 | H8 | 109.0° | 109.5° |
| C9 | C8 | H9 | 109.0° | 109.5° |
| C8 | C9 | H17 | 108.0° | 109.4° |
| C8 | C9 | H18 | 108.0° | 109.5° |
| C9 | C4 | C5 | 110.6° | 109.6° |
| C9 | C4 | C2 | 117.2° | 109.5° |
| C4 | C9 | H17 | 108.0° | 109.5° |
| C4 | C9 | H18 | 108.0° | 109.5° |
| C8 | C7 | C6 | 110.3° | 109.5° |
| C8 | C7 | H6 | 109.2° | 109.5° |
| C8 | C7 | H7 | 109.2° | 109.4° |
| C7 | C8 | H8 | 109.0° | 109.5° |
| C7 | C8 | H9 | 109.0° | 109.4° |
| C7 | C6 | C5 | 110.9° | 109.4° |
| C7 | C6 | H4 | 109.1° | 109.4° |
| C7 | C6 | H5 | 109.1° | 109.5° |
| C6 | C7 | H6 | 109.3° | 109.5° |
| C6 | C7 | H7 | 109.3° | 109.5° |
| C5 | C4 | C2 | 114.3° | 109.5° |
| C4 | C5 | C6 | 115.0° | 109.5° |
| C4 | C5 | H2 | 108.1° | 109.5° |
| C4 | C5 | H3 | 108.1° | 109.5° |
| C4 | C2 | C1 | 121.4° | 119.5° |
| C4 | C2 | C3 | 118.5° | 120.2° |
| C6 | C5 | H2 | 108.1° | 109.5° |
| C6 | C5 | H3 | 108.1° | 109.5° |
| C5 | C6 | H4 | 109.1° | 109.5° |
| C5 | C6 | H5 | 109.1° | 109.5° |
| N2 | C1 | C2 | 120.5° | 120.8° |
| N2 | C1 | S | 117.2° | 119.6° |
| C1 | C2 | C3 | 120.0° | 120.3° |
| C2 | C1 | S | 122.3° | 119.6° |
| C2 | C3 | N | 177.8° | 180.0° |
| C1 | S | C | 102.6° | 100.0° |
| S | C | H14 | 109.5° | 109.5° |
| S | C | H15 | 109.5° | 109.4° |
| S | C | H16 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.4° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.4° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H11 | C13 | H13 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.4° | 109.4° |
| H14 | C | H15 | 109.5° | 109.5° |
| H14 | C | H16 | 109.4° | 109.5° |
| H15 | C | H16 | 109.5° | 109.4° |
| H17 | C9 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | O | N1 | 169.5° | 180.0° |
| C13 | C12 | N1 | C11 | 176.2° | 180.0° |
| C13 | C12 | N1 | H1 | 3.7° | 0.3° |
| C12 | C13 | H11 | H12 | 120.0° | 120.0° |
| C12 | C13 | H11 | H13 | 120.0° | 120.0° |
| C12 | C13 | H12 | H13 | 120.0° | 120.0° |
| N3 | C14 | C10 | C11 | 0.7° | 28.5° |
| N3 | C14 | C10 | C4 | 171.3° | 148.6° |
| N3 | C14 | C10 | H10 | 94.0° | 91.4° |
| O | C12 | N1 | C11 | 13.7° | 0.0° |
| O | C12 | N1 | H1 | 166.3° | 179.7° |
| O | C12 | C13 | H11 | 0.0° | 180.0° |
| O | C12 | C13 | H12 | 120.0° | 60.0° |
| O | C12 | C13 | H13 | 120.0° | 60.0° |
| C12 | N1 | C11 | H1 | 180.0° | 179.7° |
| C12 | N1 | C11 | C10 | 30.7° | 179.7° |
| C12 | N1 | C11 | N2 | 147.1° | 0.2° |
| N1 | C12 | C13 | H11 | 170.3° | 0.0° |
| N1 | C12 | C13 | H12 | 50.2° | 120.0° |
| N1 | C12 | C13 | H13 | 69.7° | 120.0° |
| C14 | C10 | C11 | N1 | 18.4° | 94.6° |
| C14 | C10 | C11 | C4 | 170.3° | 120.1° |
| C14 | C10 | C11 | H10 | 94.7° | 119.9° |
| C14 | C10 | C4 | H10 | 94.8° | 120.0° |
| C14 | C10 | C11 | N2 | 163.9° | 85.4° |
| C14 | C10 | C4 | C9 | 31.6° | 46.1° |
| C14 | C10 | C4 | C5 | 81.8° | 166.4° |
| C14 | C10 | C4 | C2 | 159.1° | 73.7° |
| N1 | C11 | C10 | N2 | 177.7° | 180.0° |
| N1 | C11 | C10 | C4 | 171.2° | 145.3° |
| N1 | C11 | N2 | C1 | 177.7° | 177.7° |
| N1 | C11 | C10 | H10 | 76.2° | 25.3° |
| C11 | C10 | C4 | H10 | 95.2° | 120.0° |
| C11 | C10 | C4 | C9 | 138.4° | 166.1° |
| C11 | C10 | C4 | C5 | 108.2° | 73.5° |
| C11 | C10 | C4 | C2 | 10.9° | 46.3° |
| C10 | C11 | N2 | C1 | 0.2° | 2.3° |
| C10 | C11 | N1 | H1 | 149.3° | 0.1° |
| C4 | C10 | C11 | N2 | 6.4° | 34.7° |
| C10 | C4 | C9 | C8 | 146.8° | 60.4° |
| C10 | C4 | C9 | C5 | 103.3° | 120.3° |
| C10 | C4 | C9 | C2 | 123.3° | 119.5° |
| C10 | C4 | C5 | C2 | 116.3° | 119.5° |
| C10 | C4 | C5 | C6 | 153.1° | 60.3° |
| C10 | C4 | C2 | C1 | 10.5° | 33.1° |
| C10 | C4 | C2 | C3 | 166.1° | 147.0° |
| C10 | C4 | C5 | H2 | 86.2° | 179.7° |
| C10 | C4 | C5 | H3 | 32.2° | 59.6° |
| C10 | C4 | C9 | H17 | 92.4° | 59.6° |
| C10 | C4 | C9 | H18 | 26.0° | 179.6° |
| C11 | N2 | C1 | C2 | 0.1° | 16.2° |
| C11 | N2 | C1 | S | 178.5° | 163.9° |
| N2 | C11 | N1 | H1 | 32.9° | 179.9° |
| N2 | C11 | C10 | H10 | 101.5° | 154.7° |
| C8 | C9 | C4 | H17 | 120.9° | 120.0° |
| C8 | C9 | C4 | H18 | 120.8° | 120.0° |
| C9 | C8 | C7 | H8 | 120.3° | 120.0° |
| C9 | C8 | C7 | H9 | 120.3° | 120.0° |
| C9 | C8 | C7 | C6 | 58.8° | 60.0° |
| C8 | C9 | C4 | C5 | 43.5° | 59.9° |
| C8 | C9 | C4 | C2 | 89.9° | 179.9° |
| C9 | C8 | C7 | H6 | 61.3° | 60.1° |
| C9 | C8 | C7 | H7 | 178.9° | 180.0° |
| C9 | C8 | H8 | H9 | 119.2° | 120.0° |
| C8 | C9 | H17 | H18 | 117.3° | 120.0° |
| C4 | C9 | C8 | C7 | 51.9° | 59.9° |
| C9 | C4 | C5 | C2 | 134.9° | 120.2° |
| C9 | C4 | C5 | C6 | 44.2° | 60.0° |
| C9 | C4 | C2 | C1 | 130.9° | 153.0° |
| C9 | C4 | C2 | C3 | 45.7° | 27.1° |
| C9 | C4 | C5 | H2 | 165.0° | 60.0° |
| C9 | C4 | C5 | H3 | 76.6° | 180.0° |
| C4 | C9 | C8 | H8 | 172.1° | 179.9° |
| C4 | C9 | C8 | H9 | 68.4° | 60.1° |
| C9 | C4 | C10 | H10 | 126.4° | 73.9° |
| C4 | C9 | H17 | H18 | 117.4° | 120.0° |
| C8 | C7 | C6 | H6 | 120.1° | 120.0° |
| C8 | C7 | C6 | H7 | 120.1° | 120.0° |
| C8 | C7 | C6 | C5 | 59.5° | 60.0° |
| C8 | C7 | C6 | H4 | 179.7° | 180.0° |
| C8 | C7 | C6 | H5 | 60.8° | 60.0° |
| C8 | C7 | H6 | H7 | 119.6° | 119.9° |
| C7 | C8 | H8 | H9 | 119.2° | 120.0° |
| C7 | C8 | C9 | H17 | 172.8° | 179.9° |
| C7 | C8 | C9 | H18 | 69.0° | 60.1° |
| C7 | C6 | C5 | C4 | 53.3° | 59.9° |
| C7 | C6 | C5 | H4 | 120.2° | 120.0° |
| C7 | C6 | C5 | H5 | 120.2° | 120.0° |
| C7 | C6 | C5 | H2 | 174.1° | 60.1° |
| C7 | C6 | C5 | H3 | 67.5° | 180.0° |
| C7 | C6 | H4 | H5 | 119.3° | 120.0° |
| C6 | C7 | H6 | H7 | 119.6° | 120.0° |
| C6 | C7 | C8 | H8 | 179.1° | 180.0° |
| C6 | C7 | C8 | H9 | 61.5° | 60.0° |
| C4 | C5 | C6 | H2 | 120.8° | 120.0° |
| C4 | C5 | C6 | H3 | 120.8° | 120.0° |
| C5 | C4 | C2 | C1 | 97.3° | 86.8° |
| C5 | C4 | C2 | C3 | 86.0° | 93.2° |
| C4 | C5 | H2 | H3 | 117.5° | 120.1° |
| C4 | C5 | C6 | H4 | 173.5° | 179.9° |
| C4 | C5 | C6 | H5 | 66.9° | 60.1° |
| C5 | C4 | C10 | H10 | 13.0° | 46.4° |
| C5 | C4 | C9 | H17 | 164.4° | 179.9° |
| C5 | C4 | C9 | H18 | 77.3° | 60.1° |
| C2 | C4 | C5 | C6 | 90.7° | 179.9° |
| C4 | C2 | C1 | N2 | 5.8° | 1.4° |
| C4 | C2 | C1 | C3 | 176.6° | 180.0° |
| C4 | C2 | C1 | S | 172.5° | 178.5° |
| C4 | C2 | C3 | N | 16.8° | 163.1° |
| C2 | C4 | C5 | H2 | 30.1° | 60.1° |
| C2 | C4 | C5 | H3 | 148.5° | 59.9° |
| C2 | C4 | C10 | H10 | 106.1° | 166.3° |
| C2 | C4 | C9 | H17 | 31.0° | 59.9° |
| C2 | C4 | C9 | H18 | 149.3° | 60.1° |
| C6 | C5 | H2 | H3 | 117.5° | 119.9° |
| C5 | C6 | H4 | H5 | 119.4° | 120.0° |
| C5 | C6 | C7 | H6 | 60.7° | 60.0° |
| C5 | C6 | C7 | H7 | 179.6° | 180.0° |
| N2 | C1 | C2 | S | 178.3° | 180.0° |
| N2 | C1 | C2 | C3 | 170.8° | 178.6° |
| N2 | C1 | S | C | 32.9° | 0.0° |
| C2 | C1 | S | C | 148.8° | 180.0° |
| C1 | C2 | C3 | N | 159.9° | 17.0° |
| C3 | C2 | C1 | S | 10.9° | 1.4° |
| C1 | S | C | H14 | 180.0° | 180.0° |
| C1 | S | C | H15 | 60.0° | 60.0° |
| C1 | S | C | H16 | 60.0° | 60.0° |
| S | C | H14 | H15 | 120.0° | 120.0° |
| S | C | H14 | H16 | 120.0° | 120.0° |
| S | C | H15 | H16 | 120.0° | 119.9° |
| H2 | C5 | C6 | H4 | 65.7° | 59.9° |
| H2 | C5 | C6 | H5 | 53.9° | 179.9° |
| H3 | C5 | C6 | H4 | 52.7° | 60.0° |
| H3 | C5 | C6 | H5 | 172.3° | 60.0° |
| H4 | C6 | C7 | H6 | 59.5° | 60.0° |
| H4 | C6 | C7 | H7 | 60.2° | 60.0° |
| H5 | C6 | C7 | H6 | 179.1° | 180.0° |
| H5 | C6 | C7 | H7 | 59.4° | 60.0° |
| H6 | C7 | C8 | H8 | 59.0° | 59.9° |
| H6 | C7 | C8 | H9 | 178.4° | 179.9° |
| H7 | C7 | C8 | H8 | 60.8° | 60.0° |
| H7 | C7 | C8 | H9 | 58.7° | 60.0° |
| H8 | C8 | C9 | H17 | 67.0° | 60.1° |
| H8 | C8 | C9 | H18 | 51.3° | 59.9° |
| H9 | C8 | C9 | H17 | 52.5° | 59.9° |
| H9 | C8 | C9 | H18 | 170.8° | 179.9° |
| H11 | C13 | H12 | H13 | 120.0° | 120.0° |
| H14 | C | H15 | H16 | 119.9° | 120.0° |
