D8D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.47Å | 1.45Å | |
| N | C1 | sing | 1.35Å | 1.33Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C9 | N1 | sing | 1.48Å | 1.51Å | |
| C9 | C10 | sing | 1.55Å | 1.48Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C2 | N1 | sing | 1.47Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C8 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | O | doub | 1.21Å | 1.23Å | |
| N1 | C12 | sing | 1.47Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.55Å | 1.50Å | |
| O1 | C13 | doub | 1.21Å | 1.25Å | |
| C12 | C11 | sing | 1.54Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.57Å | |
| C13 | O2 | sing | 1.34Å | 1.25Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| O2 | H19 | sing | 0.97Å | 0.95Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| N | H21 | sing | 0.97Å | 1.00Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C | H24 | sing | 1.09Å | 1.10Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 122.0° | 120.0° |
| C | N | H21 | 119.0° | 119.9° |
| N | C | H22 | 109.5° | 109.5° |
| N | C | H23 | 109.5° | 109.5° |
| N | C | H24 | 109.5° | 109.5° |
| N | C1 | C2 | 116.5° | 120.0° |
| N | C1 | O | 123.5° | 120.0° |
| C1 | N | H21 | 119.0° | 120.1° |
| C8 | C7 | C6 | 111.1° | 109.4° |
| C7 | C8 | C3 | 112.3° | 109.5° |
| C8 | C7 | H8 | 109.0° | 109.5° |
| C8 | C7 | H9 | 109.1° | 109.5° |
| C7 | C8 | H10 | 108.7° | 109.4° |
| C7 | C8 | H11 | 108.7° | 109.5° |
| C7 | C6 | C5 | 110.9° | 109.5° |
| C7 | C6 | H5 | 109.1° | 109.5° |
| C7 | C6 | H6 | 109.1° | 109.4° |
| C6 | C7 | H8 | 109.1° | 109.4° |
| C6 | C7 | H9 | 109.0° | 109.5° |
| N1 | C9 | C10 | 105.3° | 104.8° |
| C9 | N1 | C2 | 114.2° | 111.0° |
| C9 | N1 | C12 | 106.5° | 108.6° |
| N1 | C9 | H12 | 110.5° | 110.4° |
| N1 | C9 | H13 | 110.5° | 110.4° |
| C9 | C10 | C11 | 102.8° | 101.6° |
| C10 | C9 | H12 | 110.5° | 110.4° |
| C10 | C9 | H13 | 110.5° | 110.4° |
| C9 | C10 | H14 | 111.1° | 111.1° |
| C9 | C10 | H15 | 111.1° | 111.0° |
| C3 | C4 | C5 | 112.1° | 109.5° |
| C4 | C3 | C2 | 111.2° | 109.5° |
| C4 | C3 | C8 | 109.6° | 109.4° |
| C3 | C4 | H1 | 108.8° | 109.5° |
| C3 | C4 | H2 | 108.8° | 109.5° |
| C4 | C3 | H25 | 108.5° | 109.5° |
| C4 | C5 | C6 | 111.5° | 109.5° |
| C5 | C4 | H1 | 108.8° | 109.5° |
| C5 | C4 | H2 | 108.8° | 109.5° |
| C4 | C5 | H3 | 109.0° | 109.5° |
| C4 | C5 | H4 | 109.0° | 109.5° |
| C1 | C2 | N1 | 109.5° | 109.5° |
| C1 | C2 | C3 | 112.2° | 109.5° |
| C2 | C1 | O | 120.0° | 120.0° |
| C1 | C2 | H20 | 107.6° | 109.5° |
| N1 | C2 | C3 | 112.3° | 109.5° |
| C2 | N1 | C12 | 117.3° | 111.0° |
| N1 | C2 | H20 | 107.8° | 109.4° |
| C2 | C3 | C8 | 111.1° | 109.4° |
| C3 | C2 | H20 | 107.2° | 109.4° |
| C2 | C3 | H25 | 108.0° | 109.5° |
| C3 | C8 | H10 | 108.8° | 109.5° |
| C3 | C8 | H11 | 108.8° | 109.5° |
| C8 | C3 | H25 | 108.4° | 109.5° |
| N1 | C12 | C11 | 104.8° | 107.2° |
| N1 | C12 | C13 | 103.7° | 109.9° |
| N1 | C12 | H18 | 112.4° | 109.9° |
| C6 | C5 | H3 | 109.0° | 109.5° |
| C6 | C5 | H4 | 108.9° | 109.5° |
| C5 | C6 | H5 | 109.1° | 109.5° |
| C5 | C6 | H6 | 109.1° | 109.5° |
| C10 | C11 | C12 | 104.8° | 103.0° |
| C11 | C10 | H14 | 111.1° | 111.0° |
| C11 | C10 | H15 | 111.1° | 110.9° |
| C10 | C11 | H16 | 110.6° | 110.7° |
| C10 | C11 | H17 | 110.6° | 110.7° |
| O1 | C13 | C12 | 121.6° | 120.0° |
| O1 | C13 | O2 | 125.7° | 120.0° |
| C11 | C12 | C13 | 111.7° | 109.8° |
| C12 | C11 | H16 | 110.6° | 110.7° |
| C12 | C11 | H17 | 110.6° | 110.9° |
| C11 | C12 | H18 | 112.2° | 109.9° |
| C12 | C13 | O2 | 112.7° | 120.0° |
| C13 | C12 | H18 | 111.5° | 110.0° |
| C13 | O2 | H19 | 109.5° | 117.0° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H5 | C6 | H6 | 109.4° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 110.5° |
| H14 | C10 | H15 | 109.5° | 110.9° |
| H16 | C11 | H17 | 109.5° | 110.6° |
| H22 | C | H23 | 109.4° | 109.5° |
| H22 | C | H24 | 109.5° | 109.5° |
| H23 | C | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | H21 | 180.0° | 180.0° |
| C | N | C1 | C2 | 178.7° | 175.1° |
| C | N | C1 | O | 1.1° | 5.0° |
| N | C | H22 | H23 | 120.0° | 120.0° |
| N | C | H22 | H24 | 120.0° | 120.0° |
| N | C | H23 | H24 | 120.0° | 120.0° |
| N | C1 | C2 | O | 179.8° | 179.9° |
| N | C1 | C2 | N1 | 112.1° | 151.6° |
| N | C1 | C2 | C3 | 122.4° | 88.4° |
| N | C1 | C2 | H20 | 4.8° | 31.6° |
| C1 | N | C | H22 | 180.0° | 180.0° |
| C1 | N | C | H23 | 60.0° | 60.0° |
| C1 | N | C | H24 | 60.0° | 60.0° |
| C8 | C7 | C6 | H8 | 120.2° | 120.0° |
| C8 | C7 | C6 | H9 | 120.3° | 120.0° |
| C7 | C8 | C3 | C4 | 21.3° | 60.1° |
| C7 | C8 | C3 | C2 | 144.5° | 180.0° |
| C7 | C8 | C3 | H10 | 120.4° | 119.9° |
| C7 | C8 | C3 | H11 | 120.4° | 120.1° |
| C8 | C7 | C6 | C5 | 64.3° | 60.0° |
| C8 | C7 | C6 | H5 | 175.5° | 180.0° |
| C8 | C7 | C6 | H6 | 55.9° | 60.0° |
| C8 | C7 | H8 | H9 | 119.3° | 120.1° |
| C7 | C8 | H10 | H11 | 118.7° | 120.0° |
| C7 | C8 | C3 | H25 | 96.9° | 60.0° |
| C7 | C6 | C5 | C4 | 22.7° | 60.0° |
| C6 | C7 | C8 | C3 | 39.6° | 60.0° |
| C7 | C6 | C5 | H5 | 120.2° | 120.0° |
| C7 | C6 | C5 | H6 | 120.2° | 120.0° |
| C7 | C6 | C5 | H3 | 143.0° | 60.0° |
| C7 | C6 | C5 | H4 | 97.7° | 180.0° |
| C7 | C6 | H5 | H6 | 119.4° | 120.0° |
| C6 | C7 | H8 | H9 | 119.2° | 120.0° |
| C6 | C7 | C8 | H10 | 80.8° | 180.0° |
| C6 | C7 | C8 | H11 | 160.1° | 60.0° |
| N1 | C9 | C10 | H12 | 119.3° | 118.8° |
| N1 | C9 | C10 | H13 | 119.3° | 118.8° |
| C9 | N1 | C2 | C1 | 59.0° | 179.1° |
| C9 | N1 | C2 | C12 | 125.6° | 120.9° |
| C9 | N1 | C2 | C3 | 175.5° | 59.1° |
| N1 | C9 | C10 | C11 | 37.6° | 37.0° |
| C9 | N1 | C12 | C11 | 2.0° | 1.0° |
| C9 | N1 | C12 | C13 | 115.3° | 120.4° |
| N1 | C9 | H12 | H13 | 121.9° | 122.3° |
| N1 | C9 | C10 | H14 | 156.5° | 155.1° |
| N1 | C9 | C10 | H15 | 81.4° | 81.0° |
| C9 | N1 | C12 | H18 | 124.1° | 118.4° |
| C9 | N1 | C2 | H20 | 57.7° | 60.8° |
| C10 | C9 | N1 | C2 | 153.3° | 146.4° |
| C10 | C9 | N1 | C12 | 22.1° | 24.1° |
| C9 | C10 | C11 | H14 | 118.9° | 118.2° |
| C9 | C10 | C11 | H15 | 118.9° | 118.1° |
| C9 | C10 | C11 | C12 | 38.8° | 35.6° |
| C10 | C9 | H12 | H13 | 121.9° | 122.3° |
| C9 | C10 | H14 | H15 | 123.1° | 124.0° |
| C9 | C10 | C11 | H16 | 80.4° | 82.7° |
| C9 | C10 | C11 | H17 | 158.1° | 154.2° |
| C3 | C4 | C5 | H1 | 120.4° | 120.0° |
| C3 | C4 | C5 | H2 | 120.4° | 120.0° |
| C4 | C3 | C2 | C1 | 169.2° | 60.7° |
| C4 | C3 | C2 | N1 | 66.9° | 179.3° |
| C4 | C3 | C2 | C8 | 122.3° | 119.9° |
| C4 | C3 | C2 | H25 | 118.9° | 120.0° |
| C4 | C3 | C8 | H25 | 118.2° | 120.0° |
| C3 | C4 | C5 | C6 | 39.3° | 60.0° |
| C3 | C4 | H1 | H2 | 118.8° | 120.0° |
| C3 | C4 | C5 | H3 | 81.1° | 60.0° |
| C3 | C4 | C5 | H4 | 159.6° | 180.0° |
| C4 | C3 | C8 | H10 | 141.7° | 180.0° |
| C4 | C3 | C8 | H11 | 99.1° | 60.0° |
| C4 | C3 | C2 | H20 | 51.3° | 59.4° |
| C5 | C4 | C3 | C2 | 173.7° | 180.0° |
| C5 | C4 | C3 | C8 | 63.2° | 60.0° |
| C4 | C5 | C6 | H3 | 120.3° | 120.0° |
| C4 | C5 | C6 | H4 | 120.3° | 120.0° |
| C5 | C4 | H1 | H2 | 118.8° | 120.0° |
| C4 | C5 | H3 | H4 | 119.1° | 120.0° |
| C4 | C5 | C6 | H5 | 142.9° | 180.0° |
| C4 | C5 | C6 | H6 | 97.6° | 60.0° |
| C5 | C4 | C3 | H25 | 55.0° | 60.0° |
| C1 | C2 | N1 | C3 | 125.4° | 120.0° |
| C1 | C2 | N1 | H20 | 116.8° | 120.0° |
| C1 | C2 | C3 | H20 | 117.9° | 120.0° |
| C1 | C2 | C3 | C8 | 46.8° | 59.3° |
| C1 | C2 | N1 | C12 | 66.6° | 60.0° |
| C2 | C1 | N | H21 | 1.3° | 4.9° |
| C1 | C2 | C3 | H25 | 71.9° | 179.3° |
| N1 | C2 | C3 | H20 | 118.2° | 120.0° |
| N1 | C2 | C3 | C8 | 170.8° | 60.8° |
| N1 | C2 | C1 | O | 67.7° | 28.4° |
| C2 | N1 | C12 | C11 | 127.4° | 123.3° |
| C2 | N1 | C12 | C13 | 115.3° | 117.4° |
| C2 | N1 | C9 | H12 | 33.9° | 27.6° |
| C2 | N1 | C9 | H13 | 87.4° | 94.8° |
| C2 | N1 | C12 | H18 | 5.3° | 3.9° |
| N1 | C2 | C3 | H25 | 52.0° | 59.3° |
| C2 | C3 | C8 | H25 | 118.5° | 120.0° |
| C3 | C2 | C1 | O | 57.7° | 91.7° |
| C3 | C2 | N1 | C12 | 58.8° | 180.0° |
| C2 | C3 | C4 | H1 | 53.3° | 59.9° |
| C2 | C3 | C4 | H2 | 66.0° | 60.0° |
| C2 | C3 | C8 | H10 | 95.0° | 60.1° |
| C2 | C3 | C8 | H11 | 24.1° | 59.9° |
| C8 | C3 | C4 | H1 | 176.5° | 60.0° |
| C8 | C3 | C4 | H2 | 57.2° | 179.9° |
| C3 | C8 | C7 | H8 | 80.6° | 59.9° |
| C3 | C8 | C7 | H9 | 159.9° | 180.0° |
| C3 | C8 | H10 | H11 | 118.7° | 120.0° |
| C8 | C3 | C2 | H20 | 71.0° | 179.3° |
| O | C1 | C2 | H20 | 175.3° | 148.4° |
| O | C1 | N | H21 | 178.9° | 175.0° |
| N1 | C12 | C11 | C10 | 25.0° | 22.2° |
| N1 | C12 | C13 | O1 | 10.2° | 0.1° |
| N1 | C12 | C11 | C13 | 111.6° | 119.4° |
| N1 | C12 | C11 | H18 | 122.3° | 119.4° |
| N1 | C12 | C13 | H18 | 121.2° | 121.2° |
| N1 | C12 | C13 | O2 | 169.7° | 180.0° |
| C12 | N1 | C9 | H12 | 97.2° | 94.7° |
| C12 | N1 | C9 | H13 | 141.5° | 142.9° |
| N1 | C12 | C11 | H16 | 94.2° | 96.1° |
| N1 | C12 | C11 | H17 | 144.3° | 140.8° |
| C12 | N1 | C2 | H20 | 176.6° | 60.1° |
| C6 | C5 | C4 | H1 | 159.7° | 60.0° |
| C6 | C5 | C4 | H2 | 81.1° | 180.0° |
| C6 | C5 | H3 | H4 | 119.0° | 120.0° |
| C5 | C6 | H5 | H6 | 119.4° | 120.0° |
| C5 | C6 | C7 | H8 | 55.9° | 60.0° |
| C5 | C6 | C7 | H9 | 175.4° | 180.0° |
| C10 | C11 | C12 | H16 | 119.3° | 118.3° |
| C10 | C11 | C12 | H17 | 119.3° | 118.5° |
| C10 | C11 | C12 | C13 | 86.6° | 97.1° |
| C11 | C10 | C9 | H12 | 81.8° | 81.8° |
| C11 | C10 | C9 | H13 | 156.9° | 155.8° |
| C11 | C10 | H14 | H15 | 123.1° | 123.8° |
| C10 | C11 | H16 | H17 | 122.1° | 123.1° |
| C10 | C11 | C12 | H18 | 147.3° | 141.7° |
| O1 | C13 | C12 | C11 | 102.1° | 117.8° |
| O1 | C13 | C12 | O2 | 179.9° | 179.9° |
| O1 | C13 | C12 | H18 | 131.4° | 121.1° |
| O1 | C13 | O2 | H19 | 0.0° | 0.1° |
| C11 | C12 | C13 | H18 | 126.5° | 121.1° |
| C11 | C12 | C13 | O2 | 78.0° | 62.3° |
| C12 | C11 | C10 | H14 | 157.8° | 153.8° |
| C12 | C11 | C10 | H15 | 80.1° | 82.5° |
| C12 | C11 | H16 | H17 | 122.2° | 123.3° |
| C13 | C12 | C11 | H16 | 154.1° | 144.5° |
| C13 | C12 | C11 | H17 | 32.7° | 21.4° |
| C12 | C13 | O2 | H19 | 179.9° | 179.9° |
| O2 | C13 | C12 | H18 | 48.5° | 58.8° |
| H1 | C4 | C5 | H3 | 39.3° | 180.0° |
| H1 | C4 | C5 | H4 | 80.0° | 60.0° |
| H1 | C4 | C3 | H25 | 65.3° | 180.0° |
| H2 | C4 | C5 | H3 | 158.5° | 60.0° |
| H2 | C4 | C5 | H4 | 39.2° | 60.0° |
| H2 | C4 | C3 | H25 | 175.4° | 60.0° |
| H3 | C5 | C6 | H5 | 96.8° | 60.0° |
| H3 | C5 | C6 | H6 | 22.8° | 180.0° |
| H4 | C5 | C6 | H5 | 22.6° | 60.0° |
| H4 | C5 | C6 | H6 | 142.1° | 60.0° |
| H5 | C6 | C7 | H8 | 64.3° | 60.1° |
| H5 | C6 | C7 | H9 | 55.2° | 60.0° |
| H6 | C6 | C7 | H8 | 176.2° | 180.0° |
| H6 | C6 | C7 | H9 | 64.3° | 60.0° |
| H8 | C7 | C8 | H10 | 158.9° | 60.1° |
| H8 | C7 | C8 | H11 | 39.8° | 180.0° |
| H9 | C7 | C8 | H10 | 39.4° | 60.0° |
| H9 | C7 | C8 | H11 | 79.7° | 59.9° |
| H10 | C8 | C3 | H25 | 23.5° | 59.9° |
| H11 | C8 | C3 | H25 | 142.6° | 179.9° |
| H12 | C9 | C10 | H14 | 37.2° | 36.3° |
| H12 | C9 | C10 | H15 | 159.3° | 160.2° |
| H13 | C9 | C10 | H14 | 84.2° | 86.1° |
| H13 | C9 | C10 | H15 | 38.0° | 37.8° |
| H14 | C10 | C11 | H16 | 38.5° | 35.5° |
| H14 | C10 | C11 | H17 | 82.9° | 87.6° |
| H15 | C10 | C11 | H16 | 160.6° | 159.2° |
| H15 | C10 | C11 | H17 | 39.2° | 36.1° |
| H16 | C11 | C12 | H18 | 28.0° | 23.3° |
| H17 | C11 | C12 | H18 | 93.4° | 99.8° |
| H20 | C2 | C3 | H25 | 170.2° | 60.7° |
| H21 | N | C | H22 | 0.0° | 0.0° |
| H21 | N | C | H23 | 120.0° | 120.0° |
| H21 | N | C | H24 | 120.0° | 120.0° |
| H22 | C | H23 | H24 | 120.0° | 120.0° |
