UJE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C8 | sing | 1.47Å | 1.44Å | |
| N1 | C9 | sing | 1.34Å | 1.35Å | |
| O2 | C9 | doub | 1.22Å | 1.25Å | |
| C8 | C7 | sing | 1.54Å | 1.53Å | |
| C8 | C10 | sing | 1.53Å | 1.55Å | |
| C9 | N2 | sing | 1.34Å | 1.35Å | |
| C7 | S1 | sing | 1.84Å | 1.81Å | |
| N2 | C10 | sing | 1.47Å | 1.44Å | |
| C10 | C6 | sing | 1.54Å | 1.55Å | |
| C6 | S1 | sing | 1.84Å | 1.82Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C12 | C13 | sing | 1.55Å | 1.50Å | |
| C12 | C11 | sing | 1.55Å | 1.51Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | N3 | sing | 1.35Å | 1.34Å | |
| C13 | N4 | sing | 1.49Å | 1.47Å | |
| N3 | C11 | sing | 1.46Å | 1.45Å | |
| C11 | C14 | sing | 1.54Å | 1.52Å | |
| N4 | C14 | sing | 1.48Å | 1.47Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| N4 | H22 | sing | 1.01Å | 1.00Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N1 | C9 | 113.2° | 109.0° |
| N1 | C8 | C7 | 112.4° | 109.2° |
| N1 | C8 | C10 | 103.0° | 104.0° |
| N1 | C8 | H12 | 112.1° | 110.6° |
| C8 | N1 | H13 | 123.4° | 125.5° |
| N1 | C9 | O2 | 124.9° | 123.0° |
| N1 | C9 | N2 | 107.9° | 113.9° |
| C9 | N1 | H13 | 123.4° | 125.5° |
| O2 | C9 | N2 | 126.7° | 123.0° |
| C7 | C8 | C10 | 107.9° | 112.4° |
| C8 | C7 | S1 | 107.1° | 102.7° |
| C8 | C7 | H10 | 110.1° | 110.7° |
| C8 | C7 | H11 | 110.1° | 110.9° |
| C7 | C8 | H12 | 110.6° | 110.2° |
| C8 | C10 | N2 | 102.2° | 104.1° |
| C8 | C10 | C6 | 108.1° | 112.4° |
| C10 | C8 | H12 | 110.5° | 110.3° |
| C8 | C10 | H15 | 110.3° | 110.3° |
| C9 | N2 | C10 | 113.4° | 109.0° |
| C9 | N2 | H14 | 123.3° | 125.5° |
| C7 | S1 | C6 | 87.2° | 94.8° |
| S1 | C7 | H10 | 110.0° | 110.8° |
| S1 | C7 | H11 | 110.0° | 110.8° |
| N2 | C10 | C6 | 113.7° | 109.2° |
| C10 | N2 | H14 | 123.3° | 125.5° |
| N2 | C10 | H15 | 111.8° | 110.2° |
| C10 | C6 | S1 | 104.8° | 102.7° |
| C10 | C6 | C5 | 116.2° | 110.8° |
| C10 | C6 | H9 | 108.9° | 110.9° |
| C6 | C10 | H15 | 110.3° | 110.5° |
| S1 | C6 | C5 | 111.3° | 110.7° |
| S1 | C6 | H9 | 106.0° | 110.8° |
| C6 | C5 | C4 | 114.6° | 109.5° |
| C6 | C5 | H7 | 108.2° | 109.4° |
| C6 | C5 | H8 | 108.2° | 109.5° |
| C5 | C6 | H9 | 109.1° | 110.7° |
| C5 | C4 | C3 | 114.9° | 109.5° |
| C5 | C4 | H5 | 108.1° | 109.4° |
| C5 | C4 | H6 | 108.1° | 109.4° |
| C4 | C5 | H7 | 108.2° | 109.5° |
| C4 | C5 | H8 | 108.2° | 109.5° |
| C4 | C3 | C2 | 113.0° | 109.5° |
| C4 | C3 | H3 | 108.6° | 109.5° |
| C4 | C3 | H4 | 108.6° | 109.4° |
| C3 | C4 | H5 | 108.1° | 109.5° |
| C3 | C4 | H6 | 108.1° | 109.5° |
| C3 | C2 | C1 | 112.4° | 109.5° |
| C3 | C2 | H1 | 108.7° | 109.5° |
| C3 | C2 | H2 | 108.7° | 109.5° |
| C2 | C3 | H3 | 108.6° | 109.4° |
| C2 | C3 | H4 | 108.6° | 109.5° |
| O1 | C1 | C2 | 120.5° | 120.0° |
| O1 | C1 | N3 | 121.6° | 120.0° |
| C13 | C12 | C11 | 101.9° | 102.9° |
| C12 | C13 | N4 | 106.2° | 103.2° |
| C13 | C12 | H18 | 111.3° | 110.7° |
| C13 | C12 | H19 | 111.3° | 110.7° |
| C12 | C13 | H20 | 110.3° | 110.7° |
| C12 | C13 | H21 | 110.3° | 110.7° |
| C12 | C11 | N3 | 113.5° | 110.3° |
| C12 | C11 | C14 | 102.1° | 105.1° |
| C12 | C11 | H17 | 108.7° | 110.4° |
| C11 | C12 | H18 | 111.3° | 110.7° |
| C11 | C12 | H19 | 111.3° | 110.7° |
| C2 | C1 | N3 | 117.9° | 120.0° |
| C1 | C2 | H1 | 108.7° | 109.4° |
| C1 | C2 | H2 | 108.7° | 109.5° |
| C1 | N3 | C11 | 121.5° | 120.0° |
| C1 | N3 | H16 | 119.2° | 120.0° |
| C13 | N4 | C14 | 108.5° | 105.8° |
| N4 | C13 | H20 | 110.3° | 110.6° |
| N4 | C13 | H21 | 110.3° | 110.6° |
| C13 | N4 | H22 | 109.7° | 111.0° |
| N3 | C11 | C14 | 114.1° | 110.3° |
| C11 | N3 | H16 | 119.3° | 120.0° |
| N3 | C11 | H17 | 109.5° | 110.3° |
| C11 | C14 | N4 | 102.2° | 107.1° |
| C14 | C11 | H17 | 108.6° | 110.3° |
| C11 | C14 | H24 | 111.3° | 109.9° |
| C11 | C14 | H25 | 111.2° | 109.9° |
| C14 | N4 | H22 | 109.7° | 111.0° |
| N4 | C14 | H24 | 111.3° | 109.9° |
| N4 | C14 | H25 | 111.3° | 109.9° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.4° |
| H10 | C7 | H11 | 109.5° | 110.7° |
| H18 | C12 | H19 | 109.5° | 110.8° |
| H20 | C13 | H21 | 109.5° | 110.8° |
| H24 | C14 | H25 | 109.4° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N1 | C9 | H13 | 180.0° | 180.0° |
| C8 | N1 | C9 | O2 | 178.8° | 180.0° |
| N1 | C8 | C7 | C10 | 112.9° | 114.8° |
| N1 | C8 | C7 | H12 | 126.2° | 121.7° |
| N1 | C8 | C10 | H12 | 119.9° | 118.6° |
| C8 | N1 | C9 | N2 | 6.1° | 0.0° |
| N1 | C8 | C7 | S1 | 83.8° | 90.2° |
| N1 | C8 | C10 | N2 | 3.0° | 0.0° |
| N1 | C8 | C10 | C6 | 123.2° | 118.0° |
| N1 | C8 | C7 | H10 | 156.6° | 28.1° |
| N1 | C8 | C7 | H11 | 35.8° | 151.4° |
| N1 | C8 | C10 | H15 | 116.1° | 118.2° |
| N1 | C9 | O2 | N2 | 171.2° | 180.0° |
| C9 | N1 | C8 | C7 | 110.2° | 120.2° |
| C9 | N1 | C8 | C10 | 5.7° | 0.0° |
| N1 | C9 | N2 | C10 | 3.9° | 0.0° |
| C9 | N1 | C8 | H12 | 124.5° | 118.4° |
| N1 | C9 | N2 | H14 | 176.1° | 180.0° |
| O2 | C9 | N2 | C10 | 176.3° | 180.0° |
| O2 | C9 | N1 | H13 | 1.2° | 0.0° |
| O2 | C9 | N2 | H14 | 3.7° | 0.0° |
| C7 | C8 | C10 | H12 | 121.0° | 123.5° |
| C8 | C7 | S1 | H10 | 119.6° | 118.3° |
| C8 | C7 | S1 | H11 | 119.6° | 118.5° |
| C7 | C8 | C10 | N2 | 116.1° | 118.0° |
| C7 | C8 | C10 | C6 | 4.1° | 0.0° |
| C8 | C7 | S1 | C6 | 43.3° | 34.7° |
| C8 | C7 | H10 | H11 | 121.1° | 123.4° |
| C7 | C8 | N1 | H13 | 69.8° | 59.9° |
| C7 | C8 | C10 | H15 | 124.8° | 123.8° |
| C8 | C10 | N2 | C9 | 0.4° | 0.0° |
| C10 | C8 | C7 | S1 | 29.1° | 24.6° |
| C8 | C10 | N2 | C6 | 116.2° | 120.2° |
| C8 | C10 | N2 | H15 | 118.0° | 118.2° |
| C8 | C10 | C6 | H15 | 120.7° | 123.7° |
| C8 | C10 | C6 | S1 | 35.0° | 24.7° |
| C8 | C10 | C6 | C5 | 158.3° | 142.9° |
| C8 | C10 | C6 | H9 | 78.1° | 93.8° |
| C10 | C8 | C7 | H10 | 90.5° | 142.9° |
| C10 | C8 | C7 | H11 | 148.7° | 93.8° |
| C10 | C8 | N1 | H13 | 174.3° | 180.0° |
| C8 | C10 | N2 | H14 | 179.6° | 180.0° |
| C9 | N2 | C10 | H14 | 180.0° | 180.0° |
| C9 | N2 | C10 | C6 | 115.9° | 120.2° |
| N2 | C9 | N1 | H13 | 173.8° | 180.0° |
| C9 | N2 | C10 | H15 | 118.4° | 118.2° |
| C7 | S1 | C6 | C10 | 45.0° | 34.7° |
| C7 | S1 | C6 | C5 | 171.4° | 153.0° |
| C7 | S1 | C6 | H9 | 70.2° | 83.8° |
| S1 | C7 | H10 | H11 | 121.1° | 123.3° |
| S1 | C7 | C8 | H12 | 150.0° | 148.1° |
| N2 | C10 | C6 | H15 | 126.5° | 121.4° |
| N2 | C10 | C6 | S1 | 77.7° | 90.3° |
| N2 | C10 | C6 | C5 | 45.5° | 28.0° |
| N2 | C10 | C6 | H9 | 169.2° | 151.3° |
| N2 | C10 | C8 | H12 | 122.9° | 118.5° |
| C10 | C6 | S1 | C5 | 126.4° | 118.3° |
| C10 | C6 | S1 | H9 | 115.1° | 118.5° |
| C10 | C6 | C5 | H9 | 123.6° | 123.5° |
| C10 | C6 | C5 | C4 | 168.7° | 179.7° |
| C10 | C6 | C5 | H7 | 70.6° | 60.3° |
| C10 | C6 | C5 | H8 | 48.0° | 59.7° |
| C6 | C10 | C8 | H12 | 116.9° | 123.4° |
| C6 | C10 | N2 | H14 | 64.1° | 59.8° |
| S1 | C6 | C5 | H9 | 116.6° | 123.3° |
| S1 | C6 | C5 | C4 | 71.4° | 66.5° |
| S1 | C6 | C5 | H7 | 49.3° | 173.5° |
| S1 | C6 | C5 | H8 | 167.8° | 53.5° |
| C6 | S1 | C7 | H10 | 76.3° | 153.0° |
| C6 | S1 | C7 | H11 | 163.0° | 83.8° |
| S1 | C6 | C10 | H15 | 155.7° | 148.3° |
| C6 | C5 | C4 | H7 | 120.7° | 120.0° |
| C6 | C5 | C4 | H8 | 120.7° | 120.0° |
| C6 | C5 | C4 | C3 | 179.8° | 180.0° |
| C6 | C5 | C4 | H5 | 59.0° | 60.0° |
| C6 | C5 | C4 | H6 | 59.4° | 60.0° |
| C6 | C5 | H7 | H8 | 117.7° | 120.0° |
| C5 | C6 | C10 | H15 | 81.0° | 93.4° |
| C5 | C4 | C3 | H5 | 120.8° | 120.0° |
| C5 | C4 | C3 | H6 | 120.8° | 120.0° |
| C5 | C4 | C3 | C2 | 173.6° | 180.0° |
| C5 | C4 | C3 | H3 | 65.9° | 60.0° |
| C5 | C4 | C3 | H4 | 53.1° | 60.0° |
| C5 | C4 | H5 | H6 | 117.6° | 119.9° |
| C4 | C5 | H7 | H8 | 117.7° | 120.0° |
| C4 | C5 | C6 | H9 | 45.1° | 56.8° |
| C4 | C3 | C2 | H3 | 120.5° | 120.0° |
| C4 | C3 | C2 | H4 | 120.5° | 120.0° |
| C4 | C3 | C2 | C1 | 68.2° | 179.9° |
| C4 | C3 | C2 | H1 | 52.3° | 60.0° |
| C4 | C3 | C2 | H2 | 171.4° | 60.0° |
| C4 | C3 | H3 | H4 | 118.4° | 120.0° |
| C3 | C4 | H5 | H6 | 117.5° | 120.1° |
| C3 | C4 | C5 | H7 | 59.5° | 60.0° |
| C3 | C4 | C5 | H8 | 59.0° | 60.0° |
| C3 | C2 | C1 | O1 | 37.9° | 0.0° |
| C3 | C2 | C1 | H1 | 120.5° | 120.0° |
| C3 | C2 | C1 | H2 | 120.4° | 120.0° |
| C3 | C2 | C1 | N3 | 142.6° | 179.7° |
| C3 | C2 | H1 | H2 | 118.6° | 120.0° |
| C2 | C3 | H3 | H4 | 118.4° | 120.0° |
| C2 | C3 | C4 | H5 | 52.8° | 60.0° |
| C2 | C3 | C4 | H6 | 65.6° | 60.0° |
| O1 | C1 | C2 | N3 | 179.5° | 179.8° |
| O1 | C1 | N3 | C11 | 11.0° | 0.0° |
| O1 | C1 | C2 | H1 | 158.3° | 120.0° |
| O1 | C1 | C2 | H2 | 82.6° | 120.0° |
| O1 | C1 | N3 | H16 | 169.0° | 180.0° |
| C13 | C12 | C11 | H18 | 118.8° | 118.4° |
| C13 | C12 | C11 | H19 | 118.8° | 118.3° |
| C12 | C13 | N4 | H20 | 119.5° | 118.4° |
| C12 | C13 | N4 | H21 | 119.5° | 118.5° |
| C13 | C12 | C11 | N3 | 165.2° | 96.9° |
| C13 | C12 | C11 | C14 | 42.0° | 22.0° |
| C12 | C13 | N4 | C14 | 2.2° | 39.2° |
| C13 | C12 | C11 | H17 | 72.6° | 141.0° |
| C13 | C12 | H18 | H19 | 123.5° | 123.2° |
| C12 | C13 | H20 | H21 | 121.5° | 123.2° |
| C12 | C13 | N4 | H22 | 122.0° | 81.3° |
| C12 | C11 | N3 | C1 | 119.7° | 157.9° |
| C11 | C12 | C13 | N4 | 27.6° | 37.4° |
| C12 | C11 | N3 | C14 | 116.4° | 115.7° |
| C12 | C11 | N3 | H17 | 121.7° | 122.2° |
| C12 | C11 | C14 | H17 | 114.7° | 119.0° |
| C12 | C11 | C14 | N4 | 40.7° | 1.2° |
| C12 | C11 | N3 | H16 | 60.3° | 22.1° |
| C11 | C12 | H18 | H19 | 123.5° | 123.3° |
| C11 | C12 | C13 | H20 | 91.8° | 155.8° |
| C11 | C12 | C13 | H21 | 147.1° | 81.0° |
| C12 | C11 | C14 | H24 | 78.1° | 118.2° |
| C12 | C11 | C14 | H25 | 159.6° | 120.6° |
| C2 | C1 | N3 | C11 | 168.5° | 179.8° |
| C1 | C2 | H1 | H2 | 118.6° | 120.0° |
| C1 | C2 | C3 | H3 | 171.3° | 60.0° |
| C1 | C2 | C3 | H4 | 52.3° | 60.0° |
| C2 | C1 | N3 | H16 | 11.5° | 0.3° |
| C1 | N3 | C11 | H16 | 180.0° | 180.0° |
| C1 | N3 | C11 | C14 | 123.9° | 86.5° |
| N3 | C1 | C2 | H1 | 22.1° | 59.7° |
| N3 | C1 | C2 | H2 | 97.0° | 60.2° |
| C1 | N3 | C11 | H17 | 2.1° | 35.7° |
| C13 | N4 | C14 | C11 | 23.9° | 25.3° |
| C13 | N4 | C14 | H22 | 119.8° | 120.5° |
| N4 | C13 | C12 | H18 | 91.2° | 80.9° |
| N4 | C13 | C12 | H19 | 146.4° | 155.8° |
| N4 | C13 | H20 | H21 | 121.5° | 123.1° |
| C13 | N4 | C14 | H24 | 94.9° | 94.1° |
| C13 | N4 | C14 | H25 | 142.7° | 144.7° |
| N3 | C11 | C14 | H17 | 122.4° | 122.1° |
| N3 | C11 | C14 | N4 | 163.6° | 120.1° |
| N3 | C11 | C12 | H18 | 46.4° | 144.7° |
| N3 | C11 | C12 | H19 | 76.0° | 21.4° |
| N3 | C11 | C14 | H24 | 44.8° | 0.7° |
| N3 | C11 | C14 | H25 | 77.5° | 120.5° |
| C11 | C14 | N4 | H24 | 118.9° | 119.4° |
| C11 | C14 | N4 | H25 | 118.8° | 119.4° |
| C14 | C11 | N3 | H16 | 56.1° | 93.5° |
| C14 | C11 | C12 | H18 | 76.8° | 96.4° |
| C14 | C11 | C12 | H19 | 160.8° | 140.3° |
| C11 | C14 | N4 | H22 | 95.9° | 95.2° |
| C11 | C14 | H24 | H25 | 123.4° | 121.2° |
| N4 | C14 | C11 | H17 | 74.0° | 117.8° |
| C14 | N4 | C13 | H20 | 117.3° | 157.6° |
| C14 | N4 | C13 | H21 | 121.7° | 79.3° |
| N4 | C14 | H24 | H25 | 123.4° | 121.2° |
| H1 | C2 | C3 | H3 | 68.2° | 180.0° |
| H1 | C2 | C3 | H4 | 172.7° | 60.0° |
| H2 | C2 | C3 | H3 | 50.9° | 60.0° |
| H2 | C2 | C3 | H4 | 68.1° | 180.0° |
| H3 | C3 | C4 | H5 | 173.3° | 180.0° |
| H3 | C3 | C4 | H6 | 54.9° | 59.9° |
| H4 | C3 | C4 | H5 | 67.7° | 60.0° |
| H4 | C3 | C4 | H6 | 173.9° | 180.0° |
| H5 | C4 | C5 | H7 | 179.7° | 180.0° |
| H5 | C4 | C5 | H8 | 61.7° | 60.0° |
| H6 | C4 | C5 | H7 | 61.3° | 60.0° |
| H6 | C4 | C5 | H8 | 179.8° | 180.0° |
| H7 | C5 | C6 | H9 | 165.9° | 63.2° |
| H8 | C5 | C6 | H9 | 75.6° | 176.8° |
| H9 | C6 | C10 | H15 | 42.7° | 29.9° |
| H10 | C7 | C8 | H12 | 30.4° | 93.6° |
| H11 | C7 | C8 | H12 | 90.4° | 29.7° |
| H12 | C8 | N1 | H13 | 55.5° | 61.6° |
| H12 | C8 | C10 | H15 | 3.8° | 0.4° |
| H14 | N2 | C10 | H15 | 61.6° | 61.8° |
| H16 | N3 | C11 | H17 | 177.9° | 144.3° |
| H17 | C11 | C12 | H18 | 168.6° | 22.6° |
| H17 | C11 | C12 | H19 | 46.2° | 100.7° |
| H17 | C11 | C14 | H24 | 167.2° | 122.8° |
| H17 | C11 | C14 | H25 | 44.9° | 1.6° |
| H18 | C12 | C13 | H20 | 149.4° | 37.5° |
| H18 | C12 | C13 | H21 | 28.3° | 160.7° |
| H19 | C12 | C13 | H20 | 26.9° | 85.8° |
| H19 | C12 | C13 | H21 | 94.1° | 37.4° |
| H20 | C13 | N4 | H22 | 2.5° | 37.1° |
| H21 | C13 | N4 | H22 | 118.5° | 160.3° |
| H22 | N4 | C14 | H24 | 145.2° | 145.4° |
| H22 | N4 | C14 | H25 | 22.9° | 24.2° |
