40H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.52Å | 1.48Å | |
| C7 | C5 | sing | 1.52Å | 1.51Å | |
| O | C8 | doub | 1.21Å | 1.26Å | |
| C4 | C5 | sing | 1.54Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | C2 | sing | 1.54Å | 1.52Å | |
| C5 | C | sing | 1.54Å | 1.49Å | |
| C8 | O1 | sing | 1.34Å | 1.34Å | |
| C8 | C3 | sing | 1.51Å | 1.48Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.54Å | 1.55Å | |
| C | C1 | sing | 1.55Å | 1.55Å | |
| O2 | C9 | doub | 1.21Å | 1.34Å | |
| C1 | C9 | sing | 1.51Å | 1.51Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| C9 | O3 | sing | 1.34Å | 1.19Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å | |
| N | H10 | sing | 1.01Å | 1.00Å | |
| N | H11 | sing | 1.01Å | 1.00Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 60.2° | 59.8° |
| C6 | C7 | C5 | 58.7° | 59.8° |
| C6 | C7 | H2 | 120.2° | 117.5° |
| C6 | C7 | H3 | 120.2° | 117.6° |
| C7 | C6 | H4 | 120.0° | 117.5° |
| C7 | C6 | H5 | 120.0° | 117.5° |
| C6 | C5 | C7 | 61.0° | 60.4° |
| C6 | C5 | C4 | 120.8° | 121.8° |
| C6 | C5 | C | 118.9° | 121.4° |
| C5 | C6 | H4 | 120.0° | 117.6° |
| C5 | C6 | H5 | 120.0° | 117.5° |
| C7 | C5 | C4 | 121.0° | 121.9° |
| C7 | C5 | C | 118.3° | 121.5° |
| C5 | C7 | H2 | 120.2° | 117.5° |
| C5 | C7 | H3 | 120.2° | 117.6° |
| O | C8 | O1 | 119.1° | 120.0° |
| O | C8 | C3 | 126.4° | 120.0° |
| C5 | C4 | C3 | 116.9° | 118.7° |
| C5 | C4 | C2 | 106.3° | 106.3° |
| C4 | C5 | C | 109.6° | 105.3° |
| C5 | C4 | H6 | 119.4° | 117.2° |
| C3 | C4 | C2 | 60.5° | 59.7° |
| C4 | C3 | C8 | 120.0° | 117.4° |
| C4 | C3 | C2 | 59.7° | 60.5° |
| C3 | C4 | H6 | 119.4° | 119.1° |
| C4 | C3 | H7 | 117.0° | 117.4° |
| C4 | C2 | C3 | 59.8° | 59.8° |
| C4 | C2 | C1 | 108.2° | 106.6° |
| C2 | C4 | H6 | 119.4° | 122.3° |
| C4 | C2 | H8 | 119.6° | 121.3° |
| C5 | C | C1 | 106.1° | 102.7° |
| C5 | C | H13 | 110.3° | 110.8° |
| C5 | C | H14 | 110.3° | 110.8° |
| O1 | C8 | C3 | 114.5° | 120.0° |
| C8 | O1 | H1 | 109.5° | 117.0° |
| C8 | C3 | C2 | 111.6° | 117.5° |
| C8 | C3 | H7 | 117.9° | 115.5° |
| C3 | C2 | C1 | 116.4° | 118.2° |
| C2 | C3 | H7 | 116.8° | 117.4° |
| C3 | C2 | H8 | 119.3° | 119.3° |
| C2 | C1 | C | 105.9° | 104.3° |
| C2 | C1 | C9 | 110.6° | 110.5° |
| C2 | C1 | N | 111.7° | 110.4° |
| C1 | C2 | H8 | 119.0° | 117.8° |
| C | C1 | C9 | 107.3° | 110.5° |
| C | C1 | N | 112.4° | 110.5° |
| C1 | C | H13 | 110.3° | 110.8° |
| C1 | C | H14 | 110.3° | 110.8° |
| O2 | C9 | C1 | 115.1° | 120.0° |
| O2 | C9 | O3 | 119.0° | 120.0° |
| C9 | C1 | N | 108.8° | 110.4° |
| C1 | C9 | O3 | 125.8° | 120.0° |
| C1 | N | H10 | 109.5° | 111.0° |
| C1 | N | H11 | 109.5° | 111.0° |
| C9 | O3 | H9 | 109.5° | 117.0° |
| H2 | C7 | H3 | 109.4° | 115.5° |
| H4 | C6 | H5 | 109.5° | 115.6° |
| H10 | N | H11 | 109.4° | 110.9° |
| H13 | C | H14 | 109.4° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H4 | 109.5° | 107.4° |
| C7 | C6 | C5 | H5 | 109.6° | 107.4° |
| C6 | C7 | C5 | H2 | 109.1° | 107.5° |
| C6 | C7 | C5 | H3 | 109.1° | 107.5° |
| C6 | C7 | C5 | C4 | 110.5° | 111.2° |
| C7 | C6 | C5 | C | 108.3° | 110.9° |
| C6 | C7 | H2 | H3 | 145.4° | 145.9° |
| C7 | C6 | H4 | H5 | 144.6° | 145.8° |
| C6 | C5 | C4 | C | 144.1° | 143.6° |
| C6 | C5 | C4 | C3 | 93.0° | 57.0° |
| C6 | C5 | C4 | C2 | 157.7° | 121.0° |
| C6 | C5 | C | C1 | 164.9° | 106.9° |
| C5 | C6 | H4 | H5 | 144.6° | 145.8° |
| C6 | C5 | C4 | H6 | 63.5° | 98.0° |
| C6 | C5 | C | H13 | 45.4° | 134.8° |
| C6 | C5 | C | H14 | 75.6° | 11.4° |
| C7 | C5 | C4 | C | 143.3° | 143.7° |
| C7 | C5 | C4 | C3 | 165.5° | 129.7° |
| C7 | C5 | C4 | C2 | 129.7° | 166.3° |
| C7 | C5 | C | C1 | 124.4° | 179.2° |
| C5 | C7 | H2 | H3 | 145.4° | 145.8° |
| C7 | C5 | C4 | H6 | 9.1° | 25.3° |
| C7 | C5 | C | H13 | 116.1° | 62.5° |
| C7 | C5 | C | H14 | 4.9° | 60.9° |
| O | C8 | C3 | C4 | 21.6° | 0.0° |
| O | C8 | O1 | C3 | 177.8° | 180.0° |
| O | C8 | C3 | C2 | 44.9° | 69.2° |
| O | C8 | O1 | H1 | 0.0° | 0.0° |
| O | C8 | C3 | H7 | 175.7° | 145.4° |
| C5 | C4 | C3 | C2 | 94.3° | 92.9° |
| C5 | C4 | C3 | H6 | 156.4° | 154.5° |
| C5 | C4 | C2 | H6 | 138.8° | 138.5° |
| C5 | C4 | C3 | C8 | 166.7° | 159.4° |
| C5 | C4 | C2 | C1 | 1.6° | 0.8° |
| C4 | C5 | C | C1 | 20.0° | 36.9° |
| C4 | C5 | C7 | H2 | 140.3° | 141.4° |
| C4 | C5 | C7 | H3 | 1.4° | 3.7° |
| C4 | C5 | C6 | H4 | 1.3° | 3.8° |
| C4 | C5 | C6 | H5 | 139.6° | 141.3° |
| C5 | C4 | C3 | H7 | 12.4° | 14.7° |
| C5 | C4 | C2 | H8 | 139.2° | 137.9° |
| C4 | C5 | C | H13 | 99.5° | 81.4° |
| C4 | C5 | C | H14 | 139.5° | 155.2° |
| C3 | C4 | C2 | H6 | 109.2° | 107.3° |
| C3 | C4 | C5 | C | 51.1° | 86.6° |
| C4 | C3 | C8 | O1 | 160.8° | 180.0° |
| C4 | C3 | C8 | C2 | 66.5° | 69.2° |
| C4 | C3 | C8 | H7 | 154.0° | 145.3° |
| C4 | C3 | C2 | H7 | 107.1° | 107.6° |
| C3 | C4 | C2 | C1 | 110.5° | 113.3° |
| C3 | C4 | C2 | H8 | 108.8° | 108.0° |
| C2 | C4 | C5 | C | 13.6° | 22.6° |
| C4 | C2 | C1 | H8 | 141.0° | 140.4° |
| C4 | C2 | C1 | C | 10.3° | 23.6° |
| C4 | C2 | C1 | C9 | 105.7° | 142.3° |
| C4 | C2 | C1 | N | 133.0° | 95.2° |
| C5 | C | C1 | C2 | 18.4° | 37.1° |
| C5 | C | C1 | H13 | 119.5° | 118.3° |
| C5 | C | C1 | H14 | 119.5° | 118.3° |
| C5 | C | C1 | C9 | 99.8° | 155.8° |
| C5 | C | C1 | N | 140.6° | 81.6° |
| C | C5 | C7 | H2 | 0.1° | 3.4° |
| C | C5 | C7 | H3 | 141.7° | 141.7° |
| C | C5 | C6 | H4 | 142.2° | 141.7° |
| C | C5 | C6 | H5 | 1.3° | 3.5° |
| C | C5 | C4 | H6 | 152.4° | 118.4° |
| C5 | C | H13 | H14 | 121.6° | 123.4° |
| O1 | C8 | C3 | C2 | 132.7° | 110.8° |
| O1 | C8 | C3 | H7 | 6.7° | 34.6° |
| C8 | C3 | C2 | H7 | 139.9° | 144.8° |
| C8 | C3 | C2 | C1 | 150.4° | 158.8° |
| C3 | C8 | O1 | H1 | 177.8° | 180.0° |
| C8 | C3 | C4 | H6 | 10.3° | 4.9° |
| C8 | C3 | C2 | H8 | 3.8° | 3.6° |
| C3 | C2 | C1 | H8 | 154.3° | 155.5° |
| C3 | C2 | C1 | C | 54.4° | 87.7° |
| C3 | C2 | C1 | C9 | 170.4° | 153.6° |
| C3 | C2 | C1 | N | 68.3° | 31.1° |
| C2 | C1 | C | C9 | 118.2° | 118.7° |
| C2 | C1 | C | N | 122.2° | 118.7° |
| C2 | C1 | C9 | O2 | 48.6° | 23.2° |
| C2 | C1 | C9 | N | 123.1° | 122.5° |
| C2 | C1 | C9 | O3 | 132.0° | 156.8° |
| C1 | C2 | C4 | H6 | 140.4° | 139.3° |
| C1 | C2 | C3 | H7 | 10.5° | 14.0° |
| C2 | C1 | N | H10 | 180.0° | 178.2° |
| C2 | C1 | N | H11 | 60.0° | 57.8° |
| C2 | C1 | C | H13 | 101.1° | 81.2° |
| C2 | C1 | C | H14 | 137.9° | 155.4° |
| C | C1 | C9 | O2 | 66.5° | 91.7° |
| C | C1 | C9 | N | 121.9° | 122.6° |
| C | C1 | C9 | O3 | 113.0° | 88.3° |
| C | C1 | C2 | H8 | 151.3° | 116.8° |
| C | C1 | N | H10 | 61.1° | 63.3° |
| C | C1 | N | H11 | 178.9° | 172.8° |
| C1 | C | H13 | H14 | 121.5° | 123.3° |
| O2 | C9 | C1 | O3 | 179.4° | 180.0° |
| O2 | C9 | C1 | N | 171.6° | 145.7° |
| O2 | C9 | O3 | H9 | 0.0° | 0.0° |
| C9 | C1 | C2 | H8 | 35.3° | 2.0° |
| C1 | C9 | O3 | H9 | 179.4° | 180.0° |
| C9 | C1 | N | H10 | 57.6° | 59.3° |
| C9 | C1 | N | H11 | 62.4° | 64.6° |
| C9 | C1 | C | H13 | 140.7° | 37.5° |
| C9 | C1 | C | H14 | 19.7° | 85.9° |
| N | C1 | C9 | O3 | 8.9° | 34.3° |
| N | C1 | C2 | H8 | 86.0° | 124.4° |
| C1 | N | H10 | H11 | 120.0° | 124.0° |
| N | C1 | C | H13 | 21.1° | 160.0° |
| N | C1 | C | H14 | 99.9° | 36.7° |
| H2 | C7 | C6 | H4 | 141.3° | 145.1° |
| H2 | C7 | C6 | H5 | 0.4° | 0.0° |
| H3 | C7 | C6 | H4 | 0.4° | 0.0° |
| H3 | C7 | C6 | H5 | 141.3° | 145.1° |
| H6 | C4 | C3 | H7 | 144.0° | 139.8° |
| H6 | C4 | C2 | H8 | 0.4° | 0.6° |
| H7 | C3 | C2 | H8 | 143.7° | 141.2° |
