OEN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C12 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| O2 | C14 | doub | 1.21Å | 1.26Å | |
| C14 | C11 | sing | 1.51Å | 1.53Å | |
| C14 | O3 | sing | 1.34Å | 1.26Å | |
| C11 | C10 | sing | 1.51Å | 1.55Å | |
| C10 | N3 | doub | 1.27Å | 1.48Å | |
| C10 | C8 | sing | 1.51Å | 1.53Å | |
| N3 | C1 | sing | 1.47Å | 1.28Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C2 | sing | 1.55Å | 1.56Å | |
| C1 | C2 | sing | 1.55Å | 1.50Å | |
| C1 | C | sing | 1.51Å | 1.49Å | |
| O4 | C | doub | 1.21Å | 1.24Å | |
| C2 | S | sing | 1.81Å | 1.84Å | |
| C | O | sing | 1.34Å | 1.25Å | |
| S | C3 | sing | 1.81Å | 1.81Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C3 | C7 | sing | 1.55Å | 1.56Å | |
| C4 | N | sing | 1.47Å | 1.49Å | |
| C7 | N2 | sing | 1.47Å | 1.47Å | |
| N | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N | C5 | doub | 1.32Å | 1.36Å | Aromatic |
| N2 | C6 | sing | 1.32Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.32Å | 1.39Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.31Å | Aromatic |
| O | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| O1 | H23 | sing | 0.97Å | 0.95Å | |
| O3 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C12 | C13 | 107.7° | 109.5° |
| O1 | C12 | C11 | 110.7° | 109.5° |
| O1 | C12 | H5 | 109.3° | 109.4° |
| C12 | O1 | H23 | 109.5° | 114.0° |
| C13 | C12 | C11 | 112.8° | 109.5° |
| C13 | C12 | H5 | 108.2° | 109.5° |
| C12 | C13 | H6 | 109.5° | 109.4° |
| C12 | C13 | H7 | 109.5° | 109.5° |
| C12 | C13 | H8 | 109.5° | 109.5° |
| C12 | C11 | C14 | 107.9° | 109.5° |
| C12 | C11 | C10 | 112.6° | 109.5° |
| C12 | C11 | H4 | 108.5° | 109.5° |
| C11 | C12 | H5 | 108.1° | 109.5° |
| O2 | C14 | C11 | 116.7° | 120.0° |
| O2 | C14 | O3 | 124.4° | 120.0° |
| C11 | C14 | O3 | 118.9° | 120.0° |
| C14 | C11 | C10 | 111.1° | 109.5° |
| C14 | C11 | H4 | 108.4° | 109.5° |
| C14 | O3 | H24 | 109.5° | 117.0° |
| C11 | C10 | N3 | 105.8° | 124.3° |
| C11 | C10 | C8 | 120.7° | 124.4° |
| C10 | C11 | H4 | 108.2° | 109.4° |
| N3 | C10 | C8 | 104.4° | 111.3° |
| C10 | N3 | C1 | 112.1° | 112.5° |
| C10 | C8 | C9 | 117.2° | 110.5° |
| C10 | C8 | C2 | 105.2° | 103.8° |
| C10 | C8 | H17 | 106.4° | 110.5° |
| N3 | C1 | C2 | 114.2° | 105.1° |
| N3 | C1 | C | 121.1° | 110.3° |
| N3 | C1 | H2 | 91.3° | 110.4° |
| C9 | C8 | C2 | 114.8° | 110.6° |
| C9 | C8 | H17 | 106.4° | 110.6° |
| C8 | C9 | H18 | 109.5° | 109.4° |
| C8 | C9 | H19 | 109.5° | 109.4° |
| C8 | C9 | H20 | 109.5° | 109.5° |
| C8 | C2 | C1 | 101.9° | 100.8° |
| C8 | C2 | S | 104.1° | 111.1° |
| C8 | C2 | H9 | 113.5° | 111.2° |
| C2 | C8 | H17 | 106.0° | 110.6° |
| C2 | C1 | C | 124.6° | 110.3° |
| C1 | C2 | S | 112.4° | 111.1° |
| C2 | C1 | H2 | 91.0° | 110.3° |
| C1 | C2 | H9 | 114.5° | 111.1° |
| C1 | C | O4 | 113.4° | 120.0° |
| C1 | C | O | 119.8° | 120.0° |
| C | C1 | H2 | 91.1° | 110.3° |
| O4 | C | O | 126.6° | 120.0° |
| C2 | S | C3 | 104.0° | 103.0° |
| S | C2 | H9 | 109.8° | 111.0° |
| C | O | H1 | 109.5° | 117.0° |
| S | C3 | C4 | 107.9° | 110.8° |
| S | C3 | C7 | 110.1° | 110.7° |
| S | C3 | H10 | 108.5° | 110.9° |
| C4 | C3 | C7 | 106.8° | 102.3° |
| C3 | C4 | N | 102.8° | 105.1° |
| C4 | C3 | H10 | 111.9° | 110.8° |
| C3 | C4 | H11 | 111.1° | 110.3° |
| C3 | C4 | H12 | 111.1° | 110.3° |
| C3 | C7 | N2 | 102.6° | 105.0° |
| C7 | C3 | H10 | 111.5° | 111.0° |
| C3 | C7 | H15 | 111.1° | 110.4° |
| C3 | C7 | H16 | 111.2° | 110.3° |
| C4 | N | N2 | 112.2° | 110.0° |
| C4 | N | C5 | 139.8° | 143.4° |
| N | C4 | H11 | 111.1° | 110.3° |
| N | C4 | H12 | 111.1° | 110.4° |
| C7 | N2 | N | 112.6° | 110.0° |
| C7 | N2 | C6 | 140.7° | 143.3° |
| N2 | C7 | H15 | 111.1° | 110.1° |
| N2 | C7 | H16 | 111.1° | 110.7° |
| N2 | N | C5 | 108.0° | 106.7° |
| N | N2 | C6 | 106.7° | 106.7° |
| N | C5 | N1 | 107.8° | 108.5° |
| N | C5 | H13 | 126.1° | 125.8° |
| N2 | C6 | N1 | 109.5° | 108.5° |
| N2 | C6 | H14 | 125.3° | 125.8° |
| C5 | N1 | C6 | 108.0° | 109.8° |
| N1 | C5 | H13 | 126.1° | 125.8° |
| N1 | C6 | H14 | 125.3° | 125.7° |
| H6 | C13 | H7 | 109.4° | 109.5° |
| H6 | C13 | H8 | 109.5° | 109.4° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H11 | C4 | H12 | 109.5° | 110.3° |
| H15 | C7 | H16 | 109.5° | 110.3° |
| H18 | C9 | H19 | 109.5° | 109.5° |
| H18 | C9 | H20 | 109.5° | 109.5° |
| H19 | C9 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C12 | C13 | C11 | 122.4° | 120.0° |
| O1 | C12 | C13 | H5 | 118.1° | 120.0° |
| O1 | C12 | C11 | H5 | 119.7° | 120.0° |
| O1 | C12 | C11 | C14 | 64.8° | 67.0° |
| O1 | C12 | C11 | C10 | 58.2° | 53.0° |
| O1 | C12 | C11 | H4 | 177.9° | 172.9° |
| O1 | C12 | C13 | H6 | 180.0° | 65.9° |
| O1 | C12 | C13 | H7 | 60.0° | 174.1° |
| O1 | C12 | C13 | H8 | 60.0° | 54.0° |
| C13 | C12 | C11 | H5 | 119.6° | 120.0° |
| C13 | C12 | C11 | C14 | 174.4° | 172.9° |
| C13 | C12 | C11 | C10 | 62.5° | 67.0° |
| C13 | C12 | C11 | H4 | 57.2° | 52.9° |
| C12 | C13 | H6 | H7 | 120.0° | 120.0° |
| C12 | C13 | H6 | H8 | 120.0° | 120.0° |
| C12 | C13 | H7 | H8 | 120.0° | 120.1° |
| C13 | C12 | O1 | H23 | 162.0° | 60.0° |
| C12 | C11 | C14 | O2 | 52.8° | 124.7° |
| C12 | C11 | C14 | C10 | 124.0° | 120.1° |
| C12 | C11 | C14 | H4 | 117.3° | 120.0° |
| C12 | C11 | C14 | O3 | 126.8° | 55.3° |
| C12 | C11 | C10 | H4 | 119.9° | 120.0° |
| C12 | C11 | C10 | N3 | 131.4° | 113.6° |
| C12 | C11 | C10 | C8 | 110.7° | 66.4° |
| C11 | C12 | C13 | H6 | 57.6° | 174.1° |
| C11 | C12 | C13 | H7 | 62.4° | 54.1° |
| C11 | C12 | C13 | H8 | 177.6° | 66.0° |
| C11 | C12 | O1 | H23 | 38.3° | 180.0° |
| O2 | C14 | C11 | O3 | 179.6° | 180.0° |
| O2 | C14 | C11 | C10 | 71.2° | 4.7° |
| O2 | C14 | C11 | H4 | 170.1° | 115.3° |
| O2 | C14 | O3 | H24 | 0.0° | 0.1° |
| C14 | C11 | C10 | H4 | 118.8° | 120.0° |
| C14 | C11 | C10 | N3 | 10.1° | 6.5° |
| C14 | C11 | C10 | C8 | 128.1° | 173.6° |
| C14 | C11 | C12 | H5 | 54.8° | 52.9° |
| C11 | C14 | O3 | H24 | 179.5° | 180.0° |
| O3 | C14 | C11 | C10 | 109.2° | 175.4° |
| O3 | C14 | C11 | H4 | 9.5° | 64.7° |
| C11 | C10 | N3 | C8 | 128.3° | 179.9° |
| C11 | C10 | N3 | C1 | 115.1° | 179.9° |
| C11 | C10 | C8 | C9 | 24.8° | 45.5° |
| C11 | C10 | C8 | C2 | 104.1° | 164.1° |
| C10 | C11 | C12 | H5 | 177.9° | 173.0° |
| C11 | C10 | C8 | H17 | 143.6° | 77.3° |
| N3 | C10 | C8 | C9 | 143.4° | 134.5° |
| N3 | C10 | C8 | C2 | 14.5° | 16.0° |
| C10 | N3 | C1 | C2 | 6.2° | 16.2° |
| C10 | N3 | C1 | C | 170.1° | 135.1° |
| C10 | N3 | C1 | H2 | 97.9° | 102.8° |
| N3 | C10 | C11 | H4 | 108.7° | 126.4° |
| N3 | C10 | C8 | H17 | 97.7° | 102.6° |
| C8 | C10 | N3 | C1 | 13.3° | 0.1° |
| C10 | C8 | C9 | C2 | 124.3° | 114.3° |
| C10 | C8 | C9 | H17 | 118.8° | 122.8° |
| C10 | C8 | C2 | H17 | 112.5° | 118.5° |
| C10 | C8 | C2 | C1 | 11.1° | 23.6° |
| C10 | C8 | C2 | S | 128.2° | 141.4° |
| C8 | C10 | C11 | H4 | 9.2° | 53.6° |
| C10 | C8 | C2 | H9 | 112.5° | 94.3° |
| C10 | C8 | C9 | H18 | 180.0° | 63.7° |
| C10 | C8 | C9 | H19 | 60.0° | 176.4° |
| C10 | C8 | C9 | H20 | 60.0° | 56.4° |
| N3 | C1 | C2 | C8 | 3.5° | 24.0° |
| N3 | C1 | C2 | C | 176.1° | 118.9° |
| N3 | C1 | C2 | H2 | 91.9° | 119.0° |
| N3 | C1 | C | H2 | 92.1° | 122.2° |
| N3 | C1 | C | O4 | 20.3° | 11.1° |
| N3 | C1 | C2 | S | 114.4° | 141.8° |
| N3 | C1 | C | O | 156.0° | 169.0° |
| N3 | C1 | C2 | H9 | 119.4° | 93.9° |
| C9 | C8 | C2 | H17 | 117.2° | 122.9° |
| C9 | C8 | C2 | C1 | 141.5° | 142.1° |
| C9 | C8 | C2 | S | 101.5° | 100.0° |
| C9 | C8 | C2 | H9 | 17.9° | 24.2° |
| C8 | C9 | H18 | H19 | 120.0° | 119.9° |
| C8 | C9 | H18 | H20 | 120.0° | 120.0° |
| C8 | C9 | H19 | H20 | 120.0° | 120.0° |
| C8 | C2 | C1 | S | 110.9° | 117.8° |
| C8 | C2 | C1 | H9 | 122.9° | 117.9° |
| C8 | C2 | C1 | C | 179.7° | 142.9° |
| C8 | C2 | S | H9 | 121.9° | 124.3° |
| C8 | C2 | S | C3 | 170.9° | 78.3° |
| C8 | C2 | C1 | H2 | 88.3° | 95.0° |
| C2 | C8 | C9 | H18 | 55.8° | 50.7° |
| C2 | C8 | C9 | H19 | 175.8° | 69.3° |
| C2 | C8 | C9 | H20 | 64.3° | 170.7° |
| C2 | C1 | C | H2 | 92.0° | 122.1° |
| C2 | C1 | C | O4 | 163.8° | 104.6° |
| C1 | C2 | S | H9 | 128.7° | 124.3° |
| C2 | C1 | C | O | 19.9° | 75.4° |
| C1 | C2 | S | C3 | 79.6° | 170.3° |
| C1 | C2 | C8 | H17 | 101.4° | 95.0° |
| C1 | C | O4 | O | 175.9° | 179.9° |
| C | C1 | C2 | S | 69.4° | 99.3° |
| C1 | C | O | H1 | 175.7° | 175.0° |
| C | C1 | C2 | H9 | 56.7° | 24.9° |
| O4 | C | O | H1 | 0.0° | 5.0° |
| O4 | C | C1 | H2 | 71.8° | 133.3° |
| C2 | S | C3 | C4 | 74.4° | 170.6° |
| C2 | S | C3 | C7 | 169.3° | 76.6° |
| S | C2 | C1 | H2 | 22.6° | 22.8° |
| C2 | S | C3 | H10 | 47.1° | 47.1° |
| S | C2 | C8 | H17 | 15.7° | 22.9° |
| O | C | C1 | H2 | 111.9° | 46.8° |
| S | C3 | C4 | C7 | 118.3° | 118.0° |
| S | C3 | C4 | H10 | 119.3° | 123.6° |
| S | C3 | C7 | H10 | 120.5° | 123.6° |
| S | C3 | C4 | N | 134.5° | 144.2° |
| S | C3 | C7 | N2 | 133.4° | 144.4° |
| C3 | S | C2 | H9 | 49.0° | 46.1° |
| S | C3 | C4 | H11 | 15.6° | 96.9° |
| S | C3 | C4 | H12 | 106.6° | 25.2° |
| S | C3 | C7 | H15 | 107.7° | 97.0° |
| S | C3 | C7 | H16 | 14.5° | 25.1° |
| C4 | C3 | C7 | H10 | 122.6° | 118.3° |
| C3 | C4 | N | H11 | 118.9° | 118.9° |
| C3 | C4 | N | H12 | 118.9° | 118.9° |
| C4 | C3 | C7 | N2 | 16.4° | 26.3° |
| C3 | C4 | N | N2 | 10.2° | 17.0° |
| C3 | C4 | N | C5 | 168.8° | 162.7° |
| C3 | C4 | H11 | H12 | 123.1° | 122.1° |
| C4 | C3 | C7 | H15 | 135.3° | 144.9° |
| C4 | C3 | C7 | H16 | 102.4° | 93.0° |
| C7 | C3 | C4 | N | 16.2° | 26.2° |
| C3 | C7 | N2 | H15 | 118.9° | 118.8° |
| C3 | C7 | N2 | H16 | 118.9° | 119.0° |
| C3 | C7 | N2 | N | 10.6° | 17.3° |
| C3 | C7 | N2 | C6 | 168.6° | 162.7° |
| C7 | C3 | C4 | H11 | 102.8° | 145.1° |
| C7 | C3 | C4 | H12 | 135.1° | 92.8° |
| C3 | C7 | H15 | H16 | 123.2° | 122.1° |
| C4 | N | N2 | C7 | 0.4° | 0.2° |
| C4 | N | N2 | C5 | 179.3° | 179.8° |
| C4 | N | N2 | C6 | 179.1° | 179.8° |
| C4 | N | C5 | N1 | 178.9° | 179.7° |
| N | C4 | C3 | H10 | 106.2° | 92.2° |
| N | C4 | H11 | H12 | 123.1° | 122.2° |
| C4 | N | C5 | H13 | 1.1° | 0.3° |
| C7 | N2 | N | C6 | 179.5° | 180.0° |
| C7 | N2 | N | C5 | 179.7° | 180.0° |
| C7 | N2 | C6 | N1 | 179.6° | 180.0° |
| N2 | C7 | C3 | H10 | 106.2° | 92.0° |
| C7 | N2 | C6 | H14 | 0.4° | 0.0° |
| N2 | C7 | H15 | H16 | 123.2° | 122.4° |
| N2 | N | C5 | N1 | 0.1° | 0.0° |
| N | N2 | C6 | N1 | 0.3° | 0.0° |
| N2 | N | C4 | H11 | 108.7° | 135.9° |
| N2 | N | C4 | H12 | 129.1° | 101.9° |
| N2 | N | C5 | H13 | 179.9° | 180.0° |
| N | N2 | C6 | H14 | 179.7° | 180.0° |
| N | N2 | C7 | H15 | 129.5° | 136.1° |
| N | N2 | C7 | H16 | 108.3° | 101.7° |
| C5 | N | N2 | C6 | 0.2° | 0.0° |
| N | C5 | N1 | H13 | 180.0° | 180.0° |
| N | C5 | N1 | C6 | 0.1° | 0.0° |
| C5 | N | C4 | H11 | 72.3° | 43.8° |
| C5 | N | C4 | H12 | 49.9° | 78.4° |
| N2 | C6 | N1 | C5 | 0.2° | 0.0° |
| N2 | C6 | N1 | H14 | 180.0° | 180.0° |
| C6 | N2 | C7 | H15 | 49.7° | 43.9° |
| C6 | N2 | C7 | H16 | 72.5° | 78.2° |
| C5 | N1 | C6 | H14 | 179.8° | 180.0° |
| C6 | N1 | C5 | H13 | 179.9° | 180.0° |
| H2 | C1 | C2 | H9 | 148.7° | 147.0° |
| H4 | C11 | C12 | H5 | 62.4° | 67.1° |
| H5 | C12 | C13 | H6 | 61.9° | 54.1° |
| H5 | C12 | C13 | H7 | 178.1° | 65.9° |
| H5 | C12 | C13 | H8 | 58.1° | 174.0° |
| H5 | C12 | O1 | H23 | 80.6° | 60.0° |
| H6 | C13 | H7 | H8 | 120.0° | 120.0° |
| H9 | C2 | C8 | H17 | 135.1° | 147.1° |
| H10 | C3 | C4 | H11 | 134.9° | 26.7° |
| H10 | C3 | C4 | H12 | 12.8° | 148.8° |
| H10 | C3 | C7 | H15 | 12.7° | 26.6° |
| H10 | C3 | C7 | H16 | 135.0° | 148.7° |
| H17 | C8 | C9 | H18 | 61.2° | 173.6° |
| H17 | C8 | C9 | H19 | 58.8° | 53.6° |
| H17 | C8 | C9 | H20 | 178.8° | 66.4° |
| H18 | C9 | H19 | H20 | 120.0° | 120.1° |
