D82
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | O2 | sing | 1.43Å | 1.40Å | |
| C6 | C5 | sing | 1.55Å | 1.52Å | |
| C6 | C7 | sing | 1.54Å | 1.58Å | |
| C5 | C4 | sing | 1.54Å | 1.53Å | |
| N4 | C7 | sing | 1.47Å | 1.47Å | |
| N4 | C8 | sing | 1.37Å | 1.35Å | |
| C7 | C9 | sing | 1.52Å | 1.57Å | |
| C7 | N3 | sing | 1.46Å | 1.47Å | |
| N5 | C8 | doub | 1.30Å | 1.30Å | |
| C8 | N6 | sing | 1.37Å | 1.35Å | |
| C9 | N6 | sing | 1.48Å | 1.45Å | |
| C9 | C2 | sing | 1.52Å | 1.54Å | |
| C4 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C3 | sing | 1.37Å | 1.37Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | O1 | sing | 1.45Å | 1.45Å | |
| C2 | N1 | sing | 1.46Å | 1.47Å | |
| O | C | doub | 1.22Å | 1.21Å | |
| C3 | N1 | sing | 1.38Å | 1.35Å | |
| C3 | N2 | doub | 1.30Å | 1.33Å | |
| O1 | C | sing | 1.35Å | 1.35Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| O2 | H17 | sing | 0.97Å | 0.95Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| N6 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C6 | C5 | 111.2° | 110.8° |
| O2 | C6 | C7 | 105.1° | 110.8° |
| O2 | C6 | H7 | 114.3° | 110.7° |
| C6 | O2 | H17 | 109.5° | 114.0° |
| C5 | C6 | C7 | 101.6° | 102.6° |
| C6 | C5 | C4 | 105.6° | 105.1° |
| C6 | C5 | H3 | 110.4° | 110.3° |
| C6 | C5 | H4 | 110.4° | 110.4° |
| C5 | C6 | H7 | 112.3° | 110.8° |
| C6 | C7 | N4 | 110.2° | 109.8° |
| C6 | C7 | C9 | 119.8° | 112.2° |
| C6 | C7 | N3 | 98.8° | 104.3° |
| C7 | C6 | H7 | 111.4° | 111.0° |
| C5 | C4 | N3 | 103.4° | 106.7° |
| C4 | C5 | H3 | 110.5° | 110.3° |
| C4 | C5 | H4 | 110.5° | 110.4° |
| C5 | C4 | H11 | 110.9° | 110.0° |
| C5 | C4 | H12 | 111.0° | 110.0° |
| C7 | N4 | C8 | 113.6° | 107.3° |
| N4 | C7 | C9 | 101.9° | 104.8° |
| N4 | C7 | N3 | 113.4° | 111.4° |
| C7 | N4 | H5 | 123.2° | 126.3° |
| N4 | C8 | N5 | 131.0° | 124.1° |
| N4 | C8 | N6 | 108.0° | 111.7° |
| C8 | N4 | H5 | 123.2° | 126.4° |
| C9 | C7 | N3 | 113.2° | 114.5° |
| C7 | C9 | N6 | 102.4° | 104.2° |
| C7 | C9 | C2 | 115.0° | 114.0° |
| C7 | C9 | H8 | 108.7° | 109.7° |
| C7 | N3 | C4 | 112.5° | 106.6° |
| C7 | N3 | C3 | 122.2° | 126.1° |
| N5 | C8 | N6 | 121.0° | 124.2° |
| C8 | N5 | H15 | 112.0° | 120.0° |
| C8 | N6 | C9 | 113.8° | 108.6° |
| C8 | N6 | H14 | 123.1° | 125.7° |
| N6 | C9 | C2 | 111.2° | 109.3° |
| N6 | C9 | H8 | 110.2° | 109.8° |
| C9 | N6 | H14 | 123.1° | 125.7° |
| C9 | C2 | C1 | 112.6° | 108.8° |
| C9 | C2 | N1 | 109.8° | 112.6° |
| C9 | C2 | H6 | 108.4° | 108.9° |
| C2 | C9 | H8 | 109.1° | 109.6° |
| C4 | N3 | C3 | 124.3° | 127.2° |
| N3 | C4 | H11 | 110.9° | 110.1° |
| N3 | C4 | H12 | 111.0° | 110.0° |
| N3 | C3 | N1 | 115.7° | 115.8° |
| N3 | C3 | N2 | 117.8° | 122.2° |
| C2 | C1 | O1 | 107.5° | 109.4° |
| C1 | C2 | N1 | 108.2° | 108.8° |
| C1 | C2 | H6 | 108.6° | 108.8° |
| C2 | C1 | H9 | 110.0° | 109.5° |
| C2 | C1 | H10 | 110.0° | 109.4° |
| C1 | O1 | C | 116.8° | 116.9° |
| O1 | C1 | H9 | 110.0° | 109.5° |
| O1 | C1 | H10 | 109.9° | 109.5° |
| C2 | N1 | C3 | 125.6° | 118.4° |
| N1 | C2 | H6 | 109.3° | 108.9° |
| C2 | N1 | H18 | 117.2° | 120.8° |
| O | C | O1 | 122.9° | 120.0° |
| O | C | N | 125.8° | 120.0° |
| N1 | C3 | N2 | 126.2° | 122.1° |
| C3 | N1 | H18 | 117.2° | 120.8° |
| C3 | N2 | H13 | 112.0° | 120.0° |
| O1 | C | N | 111.3° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| H1 | N | H2 | 120.0° | 120.0° |
| H3 | C5 | H4 | 109.5° | 110.3° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H11 | C4 | H12 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C6 | C5 | C7 | 111.4° | 118.3° |
| O2 | C6 | C5 | H7 | 129.6° | 123.2° |
| O2 | C6 | C7 | H7 | 124.3° | 123.4° |
| O2 | C6 | C5 | C4 | 74.0° | 97.4° |
| O2 | C6 | C7 | N4 | 166.1° | 158.4° |
| O2 | C6 | C7 | C9 | 48.4° | 42.3° |
| O2 | C6 | C7 | N3 | 74.9° | 82.1° |
| O2 | C6 | C5 | H3 | 166.6° | 143.7° |
| O2 | C6 | C5 | H4 | 45.4° | 21.6° |
| C5 | C6 | C7 | H7 | 119.8° | 118.4° |
| C6 | C5 | C4 | H3 | 119.4° | 118.9° |
| C6 | C5 | C4 | H4 | 119.4° | 119.0° |
| C5 | C6 | C7 | N4 | 77.9° | 83.3° |
| C5 | C6 | C7 | C9 | 164.4° | 160.6° |
| C5 | C6 | C7 | N3 | 41.1° | 36.2° |
| C6 | C5 | C4 | N3 | 18.3° | 1.2° |
| C6 | C5 | H3 | H4 | 121.8° | 122.2° |
| C6 | C5 | C4 | H11 | 137.3° | 118.2° |
| C6 | C5 | C4 | H12 | 100.8° | 120.5° |
| C5 | C6 | O2 | H17 | 180.0° | 61.4° |
| C7 | C6 | C5 | C4 | 37.4° | 20.9° |
| C6 | C7 | N4 | C9 | 128.2° | 120.7° |
| C6 | C7 | N4 | N3 | 109.7° | 115.0° |
| C6 | C7 | N4 | C8 | 133.0° | 138.5° |
| C6 | C7 | C9 | N3 | 116.0° | 118.6° |
| C6 | C7 | C9 | N6 | 126.9° | 130.0° |
| C6 | C7 | C9 | C2 | 112.3° | 111.0° |
| C6 | C7 | N3 | C4 | 32.2° | 38.3° |
| C6 | C7 | N3 | C3 | 158.9° | 139.2° |
| C7 | C6 | C5 | H3 | 82.0° | 98.0° |
| C7 | C6 | C5 | H4 | 156.8° | 139.9° |
| C6 | C7 | N4 | H5 | 47.0° | 41.5° |
| C6 | C7 | C9 | H8 | 10.3° | 12.5° |
| C7 | C6 | O2 | H17 | 70.9° | 174.6° |
| C5 | C4 | N3 | C7 | 10.0° | 24.6° |
| C5 | C4 | N3 | H11 | 119.0° | 119.3° |
| C5 | C4 | N3 | H12 | 119.0° | 119.2° |
| C5 | C4 | N3 | C3 | 178.6° | 152.9° |
| C4 | C5 | H3 | H4 | 121.8° | 122.1° |
| C4 | C5 | C6 | H7 | 156.4° | 139.4° |
| C5 | C4 | H11 | H12 | 122.8° | 121.3° |
| C7 | N4 | C8 | H5 | 180.0° | 180.0° |
| N4 | C7 | C9 | N3 | 122.2° | 122.3° |
| C7 | N4 | C8 | N5 | 176.6° | 161.3° |
| C7 | N4 | C8 | N6 | 2.4° | 18.7° |
| N4 | C7 | C9 | N6 | 5.1° | 10.9° |
| N4 | C7 | C9 | C2 | 125.9° | 129.9° |
| N4 | C7 | N3 | C4 | 84.4° | 80.0° |
| N4 | C7 | N3 | C3 | 84.5° | 102.5° |
| N4 | C7 | C6 | H7 | 41.8° | 35.1° |
| N4 | C7 | C9 | H8 | 111.6° | 106.7° |
| C8 | N4 | C7 | C9 | 4.8° | 17.8° |
| C8 | N4 | C7 | N3 | 117.3° | 106.5° |
| N4 | C8 | N5 | N6 | 178.9° | 180.0° |
| N4 | C8 | N6 | C9 | 1.5° | 11.5° |
| N4 | C8 | N5 | H15 | 178.9° | 180.0° |
| N4 | C8 | N6 | H14 | 178.5° | 168.5° |
| C7 | C9 | N6 | C8 | 4.3° | 0.4° |
| C7 | C9 | N6 | C2 | 123.4° | 122.3° |
| C7 | C9 | N6 | H8 | 115.5° | 117.5° |
| C7 | C9 | C2 | H8 | 122.4° | 123.5° |
| C9 | C7 | N3 | C4 | 160.1° | 161.3° |
| C9 | C7 | N3 | C3 | 31.1° | 16.2° |
| C7 | C9 | C2 | C1 | 86.9° | 82.7° |
| C7 | C9 | C2 | N1 | 33.7° | 38.1° |
| C9 | C7 | N4 | H5 | 175.2° | 162.2° |
| C7 | C9 | C2 | H6 | 153.0° | 158.9° |
| C9 | C7 | C6 | H7 | 75.8° | 81.0° |
| C7 | C9 | N6 | H14 | 175.7° | 179.7° |
| N3 | C7 | C9 | N6 | 117.2° | 111.5° |
| N3 | C7 | C9 | C2 | 3.6° | 7.6° |
| C7 | N3 | C4 | C3 | 168.6° | 177.4° |
| C7 | N3 | C3 | N1 | 30.3° | 6.4° |
| C7 | N3 | C3 | N2 | 154.9° | 173.5° |
| N3 | C7 | N4 | H5 | 62.7° | 73.5° |
| N3 | C7 | C6 | H7 | 160.9° | 154.5° |
| N3 | C7 | C9 | H8 | 126.2° | 131.0° |
| C7 | N3 | C4 | H11 | 109.0° | 94.7° |
| C7 | N3 | C4 | H12 | 129.0° | 143.8° |
| N5 | C8 | N6 | C9 | 179.4° | 168.5° |
| N5 | C8 | N4 | H5 | 3.3° | 18.7° |
| N5 | C8 | N6 | H14 | 0.6° | 11.5° |
| C8 | N6 | C9 | H14 | 180.0° | 180.0° |
| C8 | N6 | C9 | C2 | 127.7° | 122.6° |
| N6 | C8 | N4 | H5 | 177.7° | 161.3° |
| C8 | N6 | C9 | H8 | 111.2° | 117.1° |
| N6 | C8 | N5 | H15 | 0.0° | 0.0° |
| N6 | C9 | C2 | H8 | 121.8° | 120.4° |
| N6 | C9 | C2 | C1 | 157.3° | 161.2° |
| N6 | C9 | C2 | N1 | 82.1° | 78.1° |
| N6 | C9 | C2 | H6 | 37.1° | 42.7° |
| C9 | C2 | C1 | N1 | 121.5° | 123.0° |
| C9 | C2 | C1 | H6 | 120.0° | 118.5° |
| C9 | C2 | C1 | O1 | 176.2° | 172.0° |
| C9 | C2 | N1 | H6 | 118.7° | 120.8° |
| C9 | C2 | N1 | C3 | 39.8° | 51.2° |
| C9 | C2 | C1 | H9 | 56.5° | 68.0° |
| C9 | C2 | C1 | H10 | 64.1° | 52.1° |
| C9 | C2 | N1 | H18 | 140.2° | 128.8° |
| C2 | C9 | N6 | H14 | 52.3° | 57.4° |
| C4 | N3 | C3 | N1 | 162.2° | 170.6° |
| C4 | N3 | C3 | N2 | 12.6° | 9.5° |
| N3 | C4 | C5 | H3 | 101.1° | 120.1° |
| N3 | C4 | C5 | H4 | 137.6° | 117.8° |
| N3 | C4 | H11 | H12 | 122.8° | 121.4° |
| N3 | C3 | N1 | C2 | 8.4° | 28.8° |
| N3 | C3 | N1 | N2 | 174.3° | 179.9° |
| C3 | N3 | C4 | H11 | 59.6° | 87.8° |
| C3 | N3 | C4 | H12 | 62.4° | 33.6° |
| N3 | C3 | N2 | H13 | 174.2° | 179.9° |
| N3 | C3 | N1 | H18 | 171.5° | 151.2° |
| C2 | C1 | O1 | H9 | 119.7° | 120.0° |
| C2 | C1 | O1 | H10 | 119.7° | 119.9° |
| C1 | C2 | N1 | H6 | 118.1° | 118.5° |
| C1 | C2 | N1 | C3 | 83.4° | 69.5° |
| C2 | C1 | O1 | C | 148.8° | 180.0° |
| C1 | C2 | C9 | H8 | 35.5° | 40.8° |
| C2 | C1 | H9 | H10 | 120.9° | 120.0° |
| C1 | C2 | N1 | H18 | 96.6° | 110.6° |
| O1 | C1 | C2 | N1 | 54.7° | 65.0° |
| C1 | O1 | C | O | 6.9° | 0.0° |
| C1 | O1 | C | N | 171.8° | 180.0° |
| O1 | C1 | C2 | H6 | 63.8° | 53.5° |
| O1 | C1 | H9 | H10 | 120.9° | 120.1° |
| C2 | N1 | C3 | H18 | 180.0° | 180.0° |
| C2 | N1 | C3 | N2 | 165.8° | 151.3° |
| N1 | C2 | C9 | H8 | 156.1° | 161.5° |
| N1 | C2 | C1 | H9 | 65.0° | 55.0° |
| N1 | C2 | C1 | H10 | 174.4° | 175.0° |
| O | C | O1 | N | 178.7° | 180.0° |
| O | C | N | H1 | 0.0° | 0.0° |
| O | C | N | H2 | 180.0° | 179.7° |
| C3 | N1 | C2 | H6 | 158.5° | 172.1° |
| N1 | C3 | N2 | H13 | 0.0° | 0.0° |
| N2 | C3 | N1 | H18 | 14.2° | 28.7° |
| O1 | C | N | H1 | 178.6° | 180.0° |
| O1 | C | N | H2 | 1.3° | 0.3° |
| C | O1 | C1 | H9 | 91.5° | 60.1° |
| C | O1 | C1 | H10 | 29.1° | 60.0° |
| C | N | H1 | H2 | 180.0° | 179.7° |
| H3 | C5 | C6 | H7 | 37.0° | 20.5° |
| H3 | C5 | C4 | H11 | 17.9° | 0.8° |
| H3 | C5 | C4 | H12 | 139.9° | 120.6° |
| H4 | C5 | C6 | H7 | 84.2° | 101.6° |
| H4 | C5 | C4 | H11 | 103.4° | 122.8° |
| H4 | C5 | C4 | H12 | 18.6° | 1.5° |
| H6 | C2 | C9 | H8 | 84.6° | 77.7° |
| H6 | C2 | C1 | H9 | 176.5° | 173.5° |
| H6 | C2 | C1 | H10 | 55.9° | 66.5° |
| H6 | C2 | N1 | H18 | 21.5° | 7.9° |
| H7 | C6 | O2 | H17 | 51.5° | 61.8° |
| H8 | C9 | N6 | H14 | 68.8° | 62.9° |
