95E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | N6 | sing | 1.47Å | 1.45Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C13 | C10 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| N6 | C7 | sing | 1.47Å | 1.45Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | N9 | sing | 1.47Å | 1.47Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | N9 | sing | 1.47Å | 1.47Å | |
| O12 | C11 | sing | 1.43Å | 1.43Å | |
| C2 | O1 | sing | 1.43Å | 1.43Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O12 | H3 | sing | 0.97Å | 0.95Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| N9 | H12 | sing | 1.01Å | 1.00Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| N6 | H18 | sing | 1.01Å | 1.00Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| O1 | H21 | sing | 0.97Å | 0.95Å | |
| C4 | H22 | sing | 1.09Å | 1.10Å | |
| C4 | H23 | sing | 1.09Å | 1.10Å | |
| C5 | H24 | sing | 1.09Å | 1.10Å | |
| C5 | H25 | sing | 1.09Å | 1.10Å | |
| C5 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 111.7° | 109.5° |
| C5 | C4 | H22 | 108.9° | 109.5° |
| C5 | C4 | H23 | 108.9° | 109.5° |
| C4 | C5 | H24 | 109.5° | 109.4° |
| C4 | C5 | H25 | 109.5° | 109.4° |
| C4 | C5 | H26 | 109.5° | 109.5° |
| C4 | C3 | N6 | 110.5° | 109.5° |
| C4 | C3 | C2 | 110.4° | 109.5° |
| C4 | C3 | H20 | 108.4° | 109.4° |
| C3 | C4 | H22 | 108.9° | 109.5° |
| C3 | C4 | H23 | 108.9° | 109.5° |
| N6 | C3 | C2 | 109.5° | 109.5° |
| C3 | N6 | C7 | 119.8° | 111.0° |
| C3 | N6 | H18 | 106.9° | 111.0° |
| N6 | C3 | H20 | 109.4° | 109.5° |
| C3 | C2 | O1 | 109.7° | 109.5° |
| C3 | C2 | H1 | 109.4° | 109.4° |
| C3 | C2 | H2 | 109.4° | 109.5° |
| C2 | C3 | H20 | 108.5° | 109.5° |
| C10 | C13 | C14 | 113.6° | 109.5° |
| C13 | C10 | C11 | 110.8° | 109.5° |
| C13 | C10 | N9 | 112.8° | 109.5° |
| C13 | C10 | H6 | 107.8° | 109.4° |
| C10 | C13 | H7 | 108.4° | 109.5° |
| C10 | C13 | H8 | 108.4° | 109.5° |
| C14 | C13 | H7 | 108.4° | 109.5° |
| C14 | C13 | H8 | 108.5° | 109.5° |
| C13 | C14 | H9 | 109.5° | 109.4° |
| C13 | C14 | H10 | 109.5° | 109.4° |
| C13 | C14 | H11 | 109.5° | 109.5° |
| N6 | C7 | C8 | 112.0° | 109.4° |
| N6 | C7 | H16 | 108.8° | 109.5° |
| N6 | C7 | H17 | 108.9° | 109.5° |
| C7 | N6 | H18 | 106.8° | 111.0° |
| C11 | C10 | N9 | 108.7° | 109.5° |
| C10 | C11 | O12 | 106.8° | 109.5° |
| C10 | C11 | H4 | 110.2° | 109.5° |
| C10 | C11 | H5 | 110.1° | 109.4° |
| C11 | C10 | H6 | 107.9° | 109.5° |
| C10 | N9 | C8 | 106.8° | 111.0° |
| N9 | C10 | H6 | 108.6° | 109.5° |
| C10 | N9 | H12 | 110.2° | 111.0° |
| C7 | C8 | N9 | 111.1° | 109.4° |
| C7 | C8 | H14 | 109.1° | 109.5° |
| C7 | C8 | H15 | 109.1° | 109.5° |
| C8 | C7 | H16 | 108.8° | 109.5° |
| C8 | C7 | H17 | 108.8° | 109.5° |
| C8 | N9 | H12 | 110.1° | 111.0° |
| N9 | C8 | H14 | 109.1° | 109.5° |
| N9 | C8 | H15 | 109.1° | 109.5° |
| C11 | O12 | H3 | 109.5° | 114.0° |
| O12 | C11 | H4 | 110.1° | 109.5° |
| O12 | C11 | H5 | 110.1° | 109.5° |
| O1 | C2 | H1 | 109.4° | 109.5° |
| O1 | C2 | H2 | 109.4° | 109.5° |
| C2 | O1 | H21 | 109.5° | 114.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.4° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.4° |
| H9 | C14 | H10 | 109.4° | 109.5° |
| H9 | C14 | H11 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H14 | C8 | H15 | 109.4° | 109.5° |
| H16 | C7 | H17 | 109.5° | 109.5° |
| H22 | C4 | H23 | 109.5° | 109.4° |
| H24 | C5 | H25 | 109.5° | 109.5° |
| H24 | C5 | H26 | 109.5° | 109.5° |
| H25 | C5 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H22 | 120.3° | 120.0° |
| C5 | C4 | C3 | H23 | 120.4° | 120.0° |
| C5 | C4 | C3 | N6 | 76.8° | 65.0° |
| C5 | C4 | C3 | C2 | 161.8° | 175.0° |
| C5 | C4 | C3 | H20 | 43.1° | 55.0° |
| C5 | C4 | H22 | H23 | 119.0° | 120.0° |
| C4 | C5 | H24 | H25 | 120.0° | 119.9° |
| C4 | C5 | H24 | H26 | 120.0° | 120.0° |
| C4 | C5 | H25 | H26 | 120.0° | 120.0° |
| C4 | C3 | N6 | C2 | 121.9° | 120.0° |
| C4 | C3 | N6 | H20 | 119.3° | 120.0° |
| C4 | C3 | C2 | H20 | 118.7° | 120.0° |
| C4 | C3 | N6 | C7 | 165.5° | 155.0° |
| C4 | C3 | C2 | O1 | 98.9° | 55.0° |
| C4 | C3 | C2 | H1 | 141.0° | 175.0° |
| C4 | C3 | C2 | H2 | 21.1° | 65.0° |
| C4 | C3 | N6 | H18 | 73.1° | 81.1° |
| C3 | C4 | H22 | H23 | 119.0° | 120.0° |
| C3 | C4 | C5 | H24 | 180.0° | 60.0° |
| C3 | C4 | C5 | H25 | 60.0° | 60.0° |
| C3 | C4 | C5 | H26 | 60.0° | 180.0° |
| N6 | C3 | C2 | H20 | 119.4° | 120.0° |
| C3 | N6 | C7 | H18 | 121.4° | 124.0° |
| C3 | N6 | C7 | C8 | 151.0° | 180.0° |
| N6 | C3 | C2 | O1 | 23.0° | 65.0° |
| N6 | C3 | C2 | H1 | 97.1° | 55.0° |
| N6 | C3 | C2 | H2 | 143.0° | 175.0° |
| C3 | N6 | C7 | H16 | 30.7° | 60.0° |
| C3 | N6 | C7 | H17 | 88.6° | 60.0° |
| N6 | C3 | C4 | H22 | 162.8° | 55.0° |
| N6 | C3 | C4 | H23 | 43.5° | 175.0° |
| C2 | C3 | N6 | C7 | 72.6° | 85.0° |
| C3 | C2 | O1 | H1 | 120.1° | 120.0° |
| C3 | C2 | O1 | H2 | 120.0° | 120.0° |
| C3 | C2 | H1 | H2 | 119.9° | 120.0° |
| C2 | C3 | N6 | H18 | 48.8° | 39.0° |
| C3 | C2 | O1 | H21 | 180.0° | 180.0° |
| C2 | C3 | C4 | H22 | 41.5° | 65.0° |
| C2 | C3 | C4 | H23 | 77.9° | 55.0° |
| C10 | C13 | C14 | H7 | 120.6° | 120.0° |
| C10 | C13 | C14 | H8 | 120.6° | 120.0° |
| C13 | C10 | C11 | N9 | 124.6° | 120.0° |
| C13 | C10 | C11 | H6 | 117.9° | 120.0° |
| C13 | C10 | N9 | H6 | 119.4° | 120.0° |
| C13 | C10 | N9 | C8 | 72.0° | 155.0° |
| C13 | C10 | C11 | O12 | 119.9° | 55.0° |
| C13 | C10 | C11 | H4 | 0.3° | 65.0° |
| C13 | C10 | C11 | H5 | 120.5° | 175.0° |
| C10 | C13 | H7 | H8 | 118.1° | 120.0° |
| C10 | C13 | C14 | H9 | 180.0° | 60.0° |
| C10 | C13 | C14 | H10 | 60.0° | 60.0° |
| C10 | C13 | C14 | H11 | 60.0° | 180.0° |
| C13 | C10 | N9 | H12 | 168.5° | 81.1° |
| C14 | C13 | C10 | C11 | 74.5° | 175.0° |
| C14 | C13 | C10 | N9 | 47.7° | 65.0° |
| C14 | C13 | C10 | H6 | 167.5° | 55.0° |
| C14 | C13 | H7 | H8 | 118.1° | 120.0° |
| C13 | C14 | H9 | H10 | 120.0° | 119.9° |
| C13 | C14 | H9 | H11 | 120.0° | 120.0° |
| C13 | C14 | H10 | H11 | 120.0° | 120.0° |
| N6 | C7 | C8 | H16 | 120.4° | 120.0° |
| N6 | C7 | C8 | H17 | 120.4° | 120.0° |
| N6 | C7 | C8 | N9 | 75.4° | 180.0° |
| N6 | C7 | C8 | H14 | 44.9° | 60.0° |
| N6 | C7 | C8 | H15 | 164.3° | 60.0° |
| N6 | C7 | H16 | H17 | 118.9° | 120.0° |
| C7 | N6 | C3 | H20 | 46.2° | 35.0° |
| C11 | C10 | N9 | H6 | 117.2° | 120.0° |
| C11 | C10 | N9 | C8 | 164.7° | 85.0° |
| C10 | C11 | O12 | H4 | 119.6° | 120.0° |
| C10 | C11 | O12 | H5 | 119.6° | 120.0° |
| C10 | C11 | O12 | H3 | 180.0° | 180.0° |
| C10 | C11 | H4 | H5 | 121.2° | 120.0° |
| C11 | C10 | C13 | H7 | 46.1° | 65.0° |
| C11 | C10 | C13 | H8 | 164.8° | 55.0° |
| C11 | C10 | N9 | H12 | 45.1° | 39.0° |
| C10 | N9 | C8 | C7 | 119.8° | 180.0° |
| C10 | N9 | C8 | H12 | 119.6° | 124.0° |
| N9 | C10 | C11 | O12 | 115.5° | 65.0° |
| N9 | C10 | C11 | H4 | 124.9° | 175.0° |
| N9 | C10 | C11 | H5 | 4.0° | 55.0° |
| N9 | C10 | C13 | H7 | 168.2° | 55.0° |
| N9 | C10 | C13 | H8 | 73.0° | 175.0° |
| C10 | N9 | C8 | H14 | 0.5° | 60.0° |
| C10 | N9 | C8 | H15 | 120.0° | 60.0° |
| C7 | C8 | N9 | H14 | 120.3° | 120.0° |
| C7 | C8 | N9 | H15 | 120.3° | 120.0° |
| C7 | C8 | N9 | H12 | 0.2° | 56.0° |
| C7 | C8 | H14 | H15 | 119.2° | 120.1° |
| C8 | C7 | H16 | H17 | 118.9° | 120.1° |
| C8 | C7 | N6 | H18 | 87.5° | 56.0° |
| C8 | N9 | C10 | H6 | 47.5° | 35.0° |
| N9 | C8 | H14 | H15 | 119.3° | 120.0° |
| N9 | C8 | C7 | H16 | 164.2° | 60.0° |
| N9 | C8 | C7 | H17 | 45.0° | 60.0° |
| O12 | C11 | H4 | H5 | 121.2° | 120.0° |
| O12 | C11 | C10 | H6 | 2.0° | 175.0° |
| O1 | C2 | H1 | H2 | 119.9° | 120.0° |
| O1 | C2 | C3 | H20 | 142.4° | 175.0° |
| H1 | C2 | C3 | H20 | 22.3° | 65.0° |
| H1 | C2 | O1 | H21 | 60.0° | 60.0° |
| H2 | C2 | C3 | H20 | 97.6° | 55.0° |
| H2 | C2 | O1 | H21 | 60.0° | 60.0° |
| H3 | O12 | C11 | H4 | 60.4° | 60.0° |
| H3 | O12 | C11 | H5 | 60.4° | 60.0° |
| H4 | C11 | C10 | H6 | 117.6° | 55.0° |
| H5 | C11 | C10 | H6 | 121.6° | 65.0° |
| H6 | C10 | C13 | H7 | 71.9° | 175.0° |
| H6 | C10 | C13 | H8 | 46.9° | 65.0° |
| H6 | C10 | N9 | H12 | 72.1° | 159.0° |
| H7 | C13 | C14 | H9 | 59.4° | 180.0° |
| H7 | C13 | C14 | H10 | 179.4° | 60.0° |
| H7 | C13 | C14 | H11 | 60.6° | 60.0° |
| H8 | C13 | C14 | H9 | 59.4° | 60.0° |
| H8 | C13 | C14 | H10 | 60.6° | 180.0° |
| H8 | C13 | C14 | H11 | 179.4° | 60.0° |
| H9 | C14 | H10 | H11 | 120.0° | 120.1° |
| H12 | N9 | C8 | H14 | 120.1° | 176.1° |
| H12 | N9 | C8 | H15 | 120.4° | 64.0° |
| H14 | C8 | C7 | H16 | 75.5° | 180.0° |
| H14 | C8 | C7 | H17 | 165.3° | 60.0° |
| H15 | C8 | C7 | H16 | 44.0° | 60.0° |
| H15 | C8 | C7 | H17 | 75.3° | 180.0° |
| H16 | C7 | N6 | H18 | 152.1° | 64.0° |
| H17 | C7 | N6 | H18 | 32.9° | 176.1° |
| H18 | N6 | C3 | H20 | 167.6° | 159.0° |
| H20 | C3 | C4 | H22 | 77.2° | 175.0° |
| H20 | C3 | C4 | H23 | 163.4° | 65.0° |
| H22 | C4 | C5 | H24 | 59.7° | 180.0° |
| H22 | C4 | C5 | H25 | 60.4° | 60.0° |
| H22 | C4 | C5 | H26 | 179.7° | 60.0° |
| H23 | C4 | C5 | H24 | 59.6° | 60.0° |
| H23 | C4 | C5 | H25 | 179.7° | 180.0° |
| H23 | C4 | C5 | H26 | 60.4° | 60.0° |
| H24 | C5 | H25 | H26 | 120.0° | 120.1° |
