OEV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | C8 | sing | 1.47Å | 1.45Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| C2 | O2 | sing | 1.43Å | 1.38Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| O2 | H4 | sing | 0.97Å | 0.95Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| O3 | C3 | sing | 1.43Å | 1.39Å | |
| O3 | H6 | sing | 0.97Å | 0.95Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.50Å | 1.54Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| O4 | C4 | sing | 1.43Å | 1.39Å | |
| O4 | H8 | sing | 0.97Å | 0.95Å | |
| C5 | C7 | doub | 1.29Å | 1.37Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | O6 | sing | 1.43Å | 1.38Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| O6 | H11 | sing | 0.97Å | 0.95Å | |
| C7 | C1 | sing | 1.50Å | 1.51Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | C11 | sing | 1.53Å | 1.49Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| C11 | H28 | sing | 1.09Å | 1.10Å | |
| C12 | H29 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | H1 | 108.9° | 109.4° |
| C1 | N1 | C8 | 113.4° | 111.0° |
| C1 | N1 | H2 | 108.2° | 111.0° |
| N1 | C1 | C2 | 107.7° | 109.4° |
| N1 | C1 | C7 | 112.7° | 109.3° |
| H1 | C1 | C2 | 111.2° | 109.4° |
| H1 | C1 | C7 | 106.0° | 109.4° |
| C8 | N1 | H2 | 108.2° | 111.1° |
| N1 | C8 | C9 | 111.4° | 109.5° |
| N1 | C8 | H13 | 108.8° | 109.5° |
| N1 | C8 | H14 | 108.4° | 109.5° |
| C1 | C2 | O2 | 110.6° | 109.6° |
| C1 | C2 | H3 | 110.9° | 109.7° |
| C1 | C2 | C3 | 108.3° | 108.4° |
| C2 | C1 | C7 | 110.5° | 110.0° |
| O2 | C2 | H3 | 105.7° | 109.6° |
| C2 | O2 | H4 | 109.5° | 114.0° |
| O2 | C2 | C3 | 113.3° | 109.6° |
| H3 | C2 | C3 | 108.1° | 109.8° |
| C2 | C3 | H5 | 103.7° | 109.7° |
| C2 | C3 | O3 | 116.0° | 109.7° |
| C2 | C3 | C4 | 110.5° | 108.4° |
| H5 | C3 | O3 | 106.1° | 109.6° |
| H5 | C3 | C4 | 112.2° | 109.6° |
| C3 | O3 | H6 | 109.5° | 114.0° |
| O3 | C3 | C4 | 108.3° | 109.8° |
| C3 | C4 | C5 | 113.3° | 110.1° |
| C3 | C4 | H7 | 106.2° | 109.4° |
| C3 | C4 | O4 | 111.8° | 109.4° |
| C5 | C4 | H7 | 105.3° | 109.3° |
| C5 | C4 | O4 | 112.6° | 109.4° |
| C4 | C5 | C7 | 121.5° | 124.0° |
| C4 | C5 | C6 | 117.6° | 118.0° |
| H7 | C4 | O4 | 107.0° | 109.3° |
| C4 | O4 | H8 | 109.5° | 114.0° |
| C7 | C5 | C6 | 120.8° | 118.0° |
| C5 | C7 | C1 | 122.3° | 124.2° |
| C5 | C7 | H12 | 118.9° | 117.9° |
| C5 | C6 | O6 | 112.8° | 109.5° |
| C5 | C6 | H9 | 108.4° | 109.5° |
| C5 | C6 | H10 | 107.6° | 109.5° |
| O6 | C6 | H9 | 108.4° | 109.5° |
| O6 | C6 | H10 | 107.6° | 109.5° |
| C6 | O6 | H11 | 109.5° | 114.0° |
| H9 | C6 | H10 | 112.1° | 109.5° |
| C1 | C7 | H12 | 118.8° | 117.9° |
| C9 | C8 | H13 | 108.8° | 109.5° |
| C9 | C8 | H14 | 108.4° | 109.4° |
| C8 | C9 | C10 | 113.5° | 109.5° |
| C8 | C9 | H15 | 108.2° | 109.5° |
| C8 | C9 | H16 | 107.3° | 109.4° |
| H13 | C8 | H14 | 111.0° | 109.5° |
| C10 | C9 | H15 | 108.2° | 109.5° |
| C10 | C9 | H16 | 107.3° | 109.5° |
| C9 | C10 | H17 | 107.6° | 109.5° |
| C9 | C10 | H18 | 106.2° | 109.5° |
| C9 | C10 | C11 | 115.3° | 109.4° |
| H15 | C9 | H16 | 112.6° | 109.5° |
| H17 | C10 | H18 | 114.2° | 109.5° |
| H17 | C10 | C11 | 107.6° | 109.4° |
| H18 | C10 | C11 | 106.3° | 109.5° |
| C10 | C11 | H19 | 107.5° | 109.4° |
| C10 | C11 | C12 | 115.3° | 109.4° |
| C10 | C11 | H28 | 106.2° | 109.5° |
| H19 | C11 | C12 | 107.6° | 109.5° |
| H19 | C11 | H28 | 114.2° | 109.5° |
| C11 | C12 | H20 | 107.4° | 109.5° |
| C11 | C12 | C13 | 115.9° | 109.5° |
| C12 | C11 | H28 | 106.2° | 109.5° |
| C11 | C12 | H29 | 105.9° | 109.5° |
| H20 | C12 | C13 | 107.4° | 109.5° |
| H20 | C12 | H29 | 114.7° | 109.5° |
| C12 | C13 | H21 | 108.8° | 109.5° |
| C12 | C13 | H22 | 108.4° | 109.4° |
| C12 | C13 | C14 | 111.5° | 109.5° |
| C13 | C12 | H29 | 105.9° | 109.4° |
| H21 | C13 | H22 | 111.0° | 109.5° |
| H21 | C13 | C14 | 108.8° | 109.5° |
| H22 | C13 | C14 | 108.4° | 109.5° |
| C13 | C14 | H23 | 107.8° | 109.4° |
| C13 | C14 | H24 | 106.6° | 109.5° |
| C13 | C14 | C15 | 114.6° | 109.5° |
| H23 | C14 | H24 | 113.6° | 109.4° |
| H23 | C14 | C15 | 107.8° | 109.5° |
| H24 | C14 | C15 | 106.6° | 109.5° |
| C14 | C15 | H25 | 109.5° | 109.5° |
| C14 | C15 | H26 | 109.5° | 109.4° |
| C14 | C15 | H27 | 109.5° | 109.5° |
| H25 | C15 | H26 | 109.5° | 109.5° |
| H25 | C15 | H27 | 109.5° | 109.5° |
| H26 | C15 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | H1 | C2 | 118.5° | 119.7° |
| N1 | C1 | H1 | C7 | 121.4° | 119.7° |
| C1 | N1 | C8 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | C7 | 123.4° | 120.1° |
| N1 | C1 | C2 | O2 | 56.0° | 70.7° |
| N1 | C1 | C2 | H3 | 60.9° | 49.7° |
| N1 | C1 | C2 | C3 | 179.4° | 169.6° |
| N1 | C1 | C7 | C5 | 145.5° | 137.5° |
| N1 | C1 | C7 | H12 | 34.5° | 42.7° |
| C1 | N1 | C8 | C9 | 54.0° | 180.0° |
| C1 | N1 | C8 | H13 | 66.0° | 60.0° |
| C1 | N1 | C8 | H14 | 173.2° | 60.1° |
| H1 | C1 | N1 | C8 | 67.5° | 35.0° |
| H1 | C1 | N1 | H2 | 172.5° | 159.0° |
| H1 | C1 | C2 | C7 | 117.4° | 120.2° |
| H1 | C1 | C2 | O2 | 63.2° | 49.0° |
| H1 | C1 | C2 | H3 | 179.8° | 169.4° |
| H1 | C1 | C2 | C3 | 61.4° | 70.6° |
| H1 | C1 | C7 | C5 | 95.5° | 102.8° |
| H1 | C1 | C7 | H12 | 84.5° | 77.0° |
| C8 | N1 | C1 | C2 | 171.8° | 154.7° |
| C8 | N1 | C1 | C7 | 49.8° | 84.8° |
| N1 | C8 | C9 | H13 | 120.0° | 120.0° |
| N1 | C8 | C9 | H14 | 119.2° | 120.0° |
| N1 | C8 | H13 | H14 | 119.2° | 120.0° |
| N1 | C8 | C9 | C10 | 154.6° | 180.0° |
| N1 | C8 | C9 | H15 | 34.5° | 60.0° |
| N1 | C8 | C9 | H16 | 87.2° | 60.0° |
| H2 | N1 | C1 | C2 | 51.8° | 81.3° |
| H2 | N1 | C1 | C7 | 70.2° | 39.3° |
| H2 | N1 | C8 | C9 | 174.0° | 56.0° |
| H2 | N1 | C8 | H13 | 54.0° | 176.0° |
| H2 | N1 | C8 | H14 | 66.9° | 63.9° |
| C1 | C2 | O2 | H3 | 120.1° | 120.5° |
| C1 | C2 | O2 | C3 | 121.8° | 118.9° |
| C1 | C2 | H3 | C3 | 118.6° | 119.1° |
| C1 | C2 | O2 | H4 | 154.5° | 180.0° |
| C1 | C2 | C3 | H5 | 55.0° | 52.2° |
| C1 | C2 | C3 | O3 | 170.9° | 172.6° |
| C1 | C2 | C3 | C4 | 65.4° | 67.5° |
| C2 | C1 | C7 | C5 | 25.1° | 17.4° |
| C2 | C1 | C7 | H12 | 154.9° | 162.9° |
| O2 | C2 | H3 | C3 | 121.6° | 120.5° |
| O2 | C2 | C3 | H5 | 68.1° | 67.5° |
| O2 | C2 | C3 | O3 | 47.9° | 53.0° |
| O2 | C2 | C3 | C4 | 171.5° | 172.9° |
| O2 | C2 | C1 | C7 | 179.4° | 169.2° |
| H3 | C2 | O2 | H4 | 85.4° | 59.6° |
| H3 | C2 | C3 | H5 | 175.2° | 172.1° |
| H3 | C2 | C3 | O3 | 68.9° | 67.5° |
| H3 | C2 | C3 | C4 | 54.8° | 52.4° |
| H3 | C2 | C1 | C7 | 62.4° | 70.4° |
| H4 | O2 | C2 | C3 | 32.7° | 61.1° |
| C2 | C3 | H5 | O3 | 122.7° | 120.4° |
| C2 | C3 | H5 | C4 | 119.2° | 118.9° |
| C2 | C3 | O3 | C4 | 124.8° | 119.0° |
| C2 | C3 | O3 | H6 | 124.3° | 179.9° |
| C2 | C3 | C4 | C5 | 42.2° | 49.4° |
| C2 | C3 | C4 | H7 | 72.9° | 70.7° |
| C2 | C3 | C4 | O4 | 170.7° | 169.6° |
| C3 | C2 | C1 | C7 | 56.0° | 49.6° |
| H5 | C3 | O3 | C4 | 120.6° | 120.5° |
| H5 | C3 | O3 | H6 | 121.2° | 59.6° |
| H5 | C3 | C4 | C5 | 72.9° | 70.3° |
| H5 | C3 | C4 | H7 | 171.9° | 169.6° |
| H5 | C3 | C4 | O4 | 55.5° | 49.9° |
| O3 | C3 | C4 | C5 | 170.3° | 169.2° |
| O3 | C3 | C4 | H7 | 55.2° | 49.0° |
| O3 | C3 | C4 | O4 | 61.2° | 70.6° |
| H6 | O3 | C3 | C4 | 0.5° | 60.9° |
| C3 | C4 | C5 | H7 | 115.6° | 120.2° |
| C3 | C4 | C5 | O4 | 128.1° | 120.2° |
| C3 | C4 | H7 | O4 | 119.6° | 119.7° |
| C3 | C4 | O4 | H8 | 67.5° | 180.0° |
| C3 | C4 | C5 | C7 | 10.4° | 17.2° |
| C3 | C4 | C5 | C6 | 173.2° | 162.9° |
| C5 | C4 | H7 | O4 | 120.0° | 119.7° |
| C5 | C4 | O4 | H8 | 61.4° | 59.3° |
| C4 | C5 | C7 | C6 | 176.3° | 179.9° |
| C4 | C5 | C6 | O6 | 160.4° | 180.0° |
| C4 | C5 | C6 | H9 | 79.6° | 60.0° |
| C4 | C5 | C6 | H10 | 41.8° | 60.0° |
| C4 | C5 | C7 | C1 | 2.5° | 0.7° |
| C4 | C5 | C7 | H12 | 177.5° | 179.5° |
| H7 | C4 | O4 | H8 | 176.6° | 60.3° |
| H7 | C4 | C5 | C7 | 105.2° | 103.0° |
| H7 | C4 | C5 | C6 | 71.2° | 76.9° |
| O4 | C4 | C5 | C7 | 138.5° | 137.4° |
| O4 | C4 | C5 | C6 | 45.1° | 42.7° |
| C7 | C5 | C6 | O6 | 16.0° | 0.1° |
| C7 | C5 | C6 | H9 | 103.9° | 120.1° |
| C7 | C5 | C6 | H10 | 134.6° | 119.9° |
| C5 | C7 | C1 | H12 | 180.0° | 179.8° |
| C5 | C6 | O6 | H9 | 120.0° | 120.0° |
| C5 | C6 | O6 | H10 | 118.6° | 120.0° |
| C5 | C6 | H9 | H10 | 118.7° | 120.0° |
| C5 | C6 | O6 | H11 | 18.0° | 180.0° |
| C6 | C5 | C7 | C1 | 178.8° | 179.4° |
| C6 | C5 | C7 | H12 | 1.2° | 0.4° |
| O6 | C6 | H9 | H10 | 118.6° | 120.0° |
| H9 | C6 | O6 | H11 | 102.0° | 60.0° |
| H10 | C6 | O6 | H11 | 136.6° | 60.0° |
| C9 | C8 | H13 | H14 | 119.2° | 120.0° |
| C8 | C9 | C10 | H15 | 120.0° | 120.0° |
| C8 | C9 | C10 | H16 | 118.3° | 120.0° |
| C8 | C9 | H15 | H16 | 118.4° | 120.0° |
| C8 | C9 | C10 | H17 | 44.2° | 60.0° |
| C8 | C9 | C10 | H18 | 166.8° | 60.0° |
| C8 | C9 | C10 | C11 | 75.8° | 180.0° |
| H13 | C8 | C9 | C10 | 85.4° | 60.0° |
| H13 | C8 | C9 | H15 | 154.5° | 180.0° |
| H13 | C8 | C9 | H16 | 32.8° | 60.0° |
| H14 | C8 | C9 | C10 | 35.4° | 60.0° |
| H14 | C8 | C9 | H15 | 84.6° | 60.0° |
| H14 | C8 | C9 | H16 | 153.7° | 180.0° |
| C10 | C9 | H15 | H16 | 118.3° | 120.1° |
| C9 | C10 | H17 | H18 | 117.6° | 120.1° |
| C9 | C10 | H17 | C11 | 124.8° | 120.0° |
| C9 | C10 | H18 | C11 | 123.3° | 120.0° |
| C9 | C10 | C11 | H19 | 119.9° | 60.0° |
| C9 | C10 | C11 | C12 | 0.1° | NaN° |
| C9 | C10 | C11 | H28 | 117.5° | 60.0° |
| H15 | C9 | C10 | H17 | 75.9° | 180.0° |
| H15 | C9 | C10 | H18 | 46.8° | 59.9° |
| H15 | C9 | C10 | C11 | 164.2° | 60.1° |
| H16 | C9 | C10 | H17 | 162.5° | 59.9° |
| H16 | C9 | C10 | H18 | 74.9° | NaN° |
| H16 | C9 | C10 | C11 | 42.5° | 60.0° |
| H17 | C10 | H18 | C11 | 118.4° | 120.0° |
| H17 | C10 | C11 | H19 | 0.1° | NaN° |
| H17 | C10 | C11 | C12 | 120.1° | 60.0° |
| H17 | C10 | C11 | H28 | 122.5° | 60.0° |
| H18 | C10 | C11 | H19 | 122.7° | 60.0° |
| H18 | C10 | C11 | C12 | 117.3° | 60.0° |
| H18 | C10 | C11 | H28 | 0.1° | 180.0° |
| C10 | C11 | H19 | C12 | 124.8° | 120.0° |
| C10 | C11 | H19 | H28 | 117.6° | 120.0° |
| C10 | C11 | C12 | H28 | 117.4° | 120.0° |
| C10 | C11 | C12 | H20 | 48.9° | 60.1° |
| C10 | C11 | C12 | C13 | 168.9° | 180.0° |
| C10 | C11 | C12 | H29 | 74.1° | 60.0° |
| H19 | C11 | C12 | H28 | 122.6° | 120.0° |
| H19 | C11 | C12 | H20 | 168.9° | 180.0° |
| H19 | C11 | C12 | C13 | 71.1° | 60.0° |
| H19 | C11 | C12 | H29 | 45.9° | 59.9° |
| C11 | C12 | H20 | C13 | 125.3° | 120.0° |
| C11 | C12 | H20 | H29 | 117.4° | 120.1° |
| C11 | C12 | C13 | H29 | 117.0° | 120.0° |
| C11 | C12 | C13 | H21 | 19.7° | 60.0° |
| C11 | C12 | C13 | H22 | 140.4° | 60.0° |
| C11 | C12 | C13 | C14 | 100.4° | 180.0° |
| H20 | C12 | C13 | H29 | 123.0° | 120.0° |
| H20 | C12 | C13 | H21 | 100.3° | 180.0° |
| H20 | C12 | C13 | H22 | 20.5° | 60.0° |
| H20 | C12 | C13 | C14 | 139.6° | 60.0° |
| H20 | C12 | C11 | H28 | 68.5° | 60.0° |
| C12 | C13 | H21 | H22 | 119.2° | 120.0° |
| C12 | C13 | H21 | C14 | 121.6° | 120.0° |
| C12 | C13 | H22 | C14 | 121.1° | 120.0° |
| C12 | C13 | C14 | H23 | 1.6° | 60.0° |
| C12 | C13 | C14 | H24 | 124.0° | 60.0° |
| C12 | C13 | C14 | C15 | 118.4° | 179.9° |
| C13 | C12 | C11 | H28 | 51.5° | 60.0° |
| H21 | C13 | H22 | C14 | 119.5° | 120.0° |
| H21 | C13 | C14 | H23 | 118.4° | 180.0° |
| H21 | C13 | C14 | H24 | 3.9° | 60.0° |
| H21 | C13 | C14 | C15 | 121.6° | 60.1° |
| H21 | C13 | C12 | H29 | 136.7° | 60.0° |
| H22 | C13 | C14 | H23 | 120.8° | 60.0° |
| H22 | C13 | C14 | H24 | 116.9° | 179.9° |
| H22 | C13 | C14 | C15 | 0.8° | 60.0° |
| H22 | C13 | C12 | H29 | 102.5° | 180.0° |
| C13 | C14 | H23 | H24 | 117.9° | 120.0° |
| C13 | C14 | H23 | C15 | 124.2° | 120.0° |
| C13 | C14 | H24 | C15 | 122.9° | 120.1° |
| C13 | C14 | C15 | H25 | 128.0° | 180.0° |
| C13 | C14 | C15 | H26 | 8.0° | 60.0° |
| C13 | C14 | C15 | H27 | 112.0° | 60.0° |
| C14 | C13 | C12 | H29 | 16.7° | 60.0° |
| H23 | C14 | H24 | C15 | 118.6° | 120.0° |
| H23 | C14 | C15 | H25 | 112.1° | 60.1° |
| H23 | C14 | C15 | H26 | 127.9° | 180.0° |
| H23 | C14 | C15 | H27 | 8.0° | 60.0° |
| H24 | C14 | C15 | H25 | 10.3° | 59.9° |
| H24 | C14 | C15 | H26 | 109.7° | 60.1° |
| H24 | C14 | C15 | H27 | 130.3° | 179.9° |
| C14 | C15 | H25 | H26 | 120.0° | 119.9° |
| C14 | C15 | H25 | H27 | 120.0° | 120.0° |
| C14 | C15 | H26 | H27 | 120.0° | 120.0° |
| H25 | C15 | H26 | H27 | 120.0° | 120.1° |
| H28 | C11 | C12 | H29 | 168.5° | 180.0° |
