X1Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.49Å | |
| C1 | O1 | sing | 1.43Å | 1.49Å | |
| C1 | N2 | sing | 1.47Å | 1.38Å | |
| C3 | N1 | sing | 1.47Å | 1.40Å | |
| N2 | C10 | sing | 1.47Å | 1.49Å | |
| N1 | C10 | sing | 1.47Å | 1.45Å | |
| N1 | C4 | sing | 1.47Å | 1.32Å | |
| C10 | O2 | sing | 1.43Å | 1.40Å | |
| C9 | C4 | sing | 1.53Å | 1.56Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.58Å | |
| C8 | C7 | sing | 1.53Å | 1.57Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.56Å | |
| 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 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H19 | sing | 1.01Å | 1.00Å | |
| O1 | H21 | sing | 0.97Å | 0.95Å | |
| O2 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.6° | 109.1° |
| C2 | C1 | O1 | 108.6° | 109.5° |
| C2 | C1 | N2 | 109.0° | 109.2° |
| C2 | C1 | H12 | 109.9° | 109.6° |
| C1 | C2 | H13 | 108.9° | 109.5° |
| C1 | C2 | H14 | 108.9° | 109.5° |
| C2 | C3 | N1 | 115.7° | 109.2° |
| C3 | C2 | H13 | 109.0° | 109.5° |
| C3 | C2 | H14 | 108.9° | 109.6° |
| C2 | C3 | H15 | 107.9° | 109.5° |
| C2 | C3 | H16 | 107.9° | 109.5° |
| O1 | C1 | N2 | 109.3° | 109.5° |
| O1 | C1 | H12 | 109.1° | 109.5° |
| C1 | O1 | H21 | 109.5° | 114.0° |
| C1 | N2 | C10 | 111.8° | 111.0° |
| N2 | C1 | H12 | 110.8° | 109.5° |
| C1 | N2 | H19 | 108.9° | 111.0° |
| C3 | N1 | C10 | 121.6° | 111.0° |
| C3 | N1 | C4 | 114.2° | 111.0° |
| N1 | C3 | H15 | 107.9° | 109.5° |
| N1 | C3 | H16 | 107.9° | 109.5° |
| N2 | C10 | N1 | 115.6° | 109.6° |
| N2 | C10 | O2 | 106.6° | 109.5° |
| N2 | C10 | H11 | 107.4° | 109.5° |
| C10 | N2 | H19 | 108.9° | 111.0° |
| C10 | N1 | C4 | 118.8° | 111.0° |
| N1 | C10 | O2 | 110.5° | 109.4° |
| N1 | C10 | H11 | 107.9° | 109.4° |
| N1 | C4 | C9 | 107.4° | 109.4° |
| N1 | C4 | C5 | 113.4° | 109.5° |
| N1 | C4 | H2 | 110.7° | 109.4° |
| O2 | C10 | H11 | 108.6° | 109.5° |
| C10 | O2 | H22 | 109.5° | 114.0° |
| C4 | C9 | C8 | 112.0° | 109.4° |
| C9 | C4 | C5 | 110.7° | 109.5° |
| C9 | C4 | H2 | 107.4° | 109.5° |
| C4 | C9 | H17 | 108.8° | 109.5° |
| C4 | C9 | H18 | 108.8° | 109.5° |
| C9 | C8 | C7 | 111.7° | 109.5° |
| C9 | C8 | H9 | 108.9° | 109.5° |
| C9 | C8 | H10 | 108.9° | 109.5° |
| C8 | C9 | H17 | 108.8° | 109.4° |
| C8 | C9 | H18 | 108.8° | 109.5° |
| C4 | C5 | C6 | 111.6° | 109.5° |
| C5 | C4 | H2 | 107.2° | 109.5° |
| C4 | C5 | H3 | 108.9° | 109.5° |
| C4 | C5 | H4 | 109.0° | 109.5° |
| C8 | C7 | C6 | 112.7° | 109.5° |
| C8 | C7 | H7 | 108.7° | 109.5° |
| C8 | C7 | H8 | 108.6° | 109.5° |
| C7 | C8 | H9 | 108.9° | 109.5° |
| C7 | C8 | H10 | 108.9° | 109.5° |
| C5 | C6 | C7 | 113.2° | 109.4° |
| C6 | C5 | H3 | 109.0° | 109.5° |
| C6 | C5 | H4 | 108.9° | 109.5° |
| C5 | C6 | H5 | 108.5° | 109.4° |
| C5 | C6 | H6 | 108.5° | 109.5° |
| C7 | C6 | H5 | 108.5° | 109.5° |
| C7 | C6 | H6 | 108.5° | 109.5° |
| C6 | C7 | H7 | 108.7° | 109.4° |
| C6 | C7 | H8 | 108.7° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H13 | C2 | H14 | 109.4° | 109.6° |
| H15 | C3 | H16 | 109.5° | 109.5° |
| H17 | C9 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H13 | 120.3° | 119.9° |
| C1 | C2 | C3 | H14 | 120.3° | 119.9° |
| C2 | C1 | O1 | N2 | 118.9° | 119.7° |
| C2 | C1 | O1 | H12 | 119.9° | 120.2° |
| C2 | C1 | N2 | H12 | 121.1° | 120.0° |
| C1 | C2 | C3 | N1 | 31.5° | 56.7° |
| C2 | C1 | N2 | C10 | 63.1° | 59.4° |
| C1 | C2 | H13 | H14 | 119.0° | 120.2° |
| C1 | C2 | C3 | H15 | 89.4° | 63.2° |
| C1 | C2 | C3 | H16 | 152.4° | 176.7° |
| C2 | C1 | N2 | H19 | 57.3° | 176.7° |
| C2 | C1 | O1 | H21 | 180.0° | 179.8° |
| C3 | C2 | C1 | O1 | 54.8° | 176.7° |
| C3 | C2 | C1 | N2 | 64.2° | 56.8° |
| C2 | C3 | N1 | H15 | 120.9° | 119.9° |
| C2 | C3 | N1 | H16 | 120.9° | 120.0° |
| C2 | C3 | N1 | C10 | 0.1° | 59.3° |
| C2 | C3 | N1 | C4 | 154.2° | 176.7° |
| C3 | C2 | C1 | H12 | 174.2° | 63.2° |
| C3 | C2 | H13 | H14 | 119.0° | 120.2° |
| C2 | C3 | H15 | H16 | 117.2° | 120.1° |
| O1 | C1 | N2 | H12 | 120.3° | 120.1° |
| O1 | C1 | N2 | C10 | 55.5° | 179.2° |
| O1 | C1 | C2 | H13 | 65.5° | 56.8° |
| O1 | C1 | C2 | H14 | 175.2° | 63.4° |
| O1 | C1 | N2 | H19 | 175.9° | 56.8° |
| C1 | N2 | C10 | H19 | 120.4° | 124.0° |
| C1 | N2 | C10 | N1 | 30.7° | 61.0° |
| C1 | N2 | C10 | O2 | 92.5° | 179.0° |
| C1 | N2 | C10 | H11 | 151.2° | 59.0° |
| N2 | C1 | C2 | H13 | 175.4° | 63.1° |
| N2 | C1 | C2 | H14 | 56.1° | 176.7° |
| N2 | C1 | O1 | H21 | 61.1° | 60.0° |
| C3 | N1 | C10 | N2 | 1.2° | 61.0° |
| C3 | N1 | C10 | C4 | 152.9° | 124.0° |
| C3 | N1 | C10 | O2 | 122.4° | 179.0° |
| C3 | N1 | C4 | C9 | 48.8° | 55.0° |
| C3 | N1 | C4 | C5 | 171.4° | 65.0° |
| C3 | N1 | C4 | H2 | 68.1° | 175.0° |
| C3 | N1 | C10 | H11 | 119.0° | 59.1° |
| N1 | C3 | C2 | H13 | 151.8° | 63.1° |
| N1 | C3 | C2 | H14 | 88.9° | 176.7° |
| N1 | C3 | H15 | H16 | 117.2° | 120.1° |
| N2 | C10 | N1 | O2 | 121.2° | 120.1° |
| N2 | C10 | N1 | H11 | 120.3° | 120.0° |
| N2 | C10 | N1 | C4 | 154.1° | 175.0° |
| N2 | C10 | O2 | H11 | 115.5° | 120.0° |
| C10 | N2 | C1 | H12 | 175.8° | 60.6° |
| N2 | C10 | O2 | H22 | 180.0° | 59.9° |
| N1 | C10 | O2 | H11 | 118.2° | 119.9° |
| C10 | N1 | C4 | C9 | 156.4° | 69.0° |
| C10 | N1 | C4 | C5 | 33.8° | 171.0° |
| C10 | N1 | C4 | H2 | 86.7° | 51.0° |
| C10 | N1 | C3 | H15 | 121.1° | 60.6° |
| C10 | N1 | C3 | H16 | 120.8° | 179.2° |
| N1 | C10 | N2 | H19 | 89.7° | 175.0° |
| N1 | C10 | O2 | H22 | 53.6° | 180.0° |
| C4 | N1 | C10 | O2 | 84.7° | 55.0° |
| N1 | C4 | C9 | C5 | 124.3° | 120.0° |
| N1 | C4 | C9 | H2 | 119.1° | 120.0° |
| N1 | C4 | C9 | C8 | 178.9° | 180.0° |
| N1 | C4 | C5 | H2 | 122.4° | 120.0° |
| N1 | C4 | C5 | C6 | 175.7° | 180.0° |
| N1 | C4 | C5 | H3 | 64.0° | 60.0° |
| N1 | C4 | C5 | H4 | 55.3° | 60.0° |
| C4 | N1 | C10 | H11 | 33.8° | 64.9° |
| C4 | N1 | C3 | H15 | 84.9° | 63.4° |
| C4 | N1 | C3 | H16 | 33.2° | 56.8° |
| N1 | C4 | C9 | H17 | 60.6° | 60.0° |
| N1 | C4 | C9 | H18 | 58.6° | 60.0° |
| O2 | C10 | N2 | H19 | 147.1° | 55.0° |
| C4 | C9 | C8 | H17 | 120.4° | 120.0° |
| C4 | C9 | C8 | H18 | 120.4° | 120.0° |
| C9 | C4 | C5 | H2 | 116.8° | 120.1° |
| C4 | C9 | C8 | C7 | 54.7° | 60.0° |
| C9 | C4 | C5 | C6 | 54.9° | 60.0° |
| C9 | C4 | C5 | H3 | 175.2° | 180.0° |
| C9 | C4 | C5 | H4 | 65.5° | 60.0° |
| C4 | C9 | C8 | H9 | 175.1° | 60.0° |
| C4 | C9 | C8 | H10 | 65.6° | 180.0° |
| C4 | C9 | H17 | H18 | 118.8° | 120.0° |
| C8 | C9 | C4 | C5 | 56.8° | 60.0° |
| C9 | C8 | C7 | H9 | 120.3° | 120.0° |
| C9 | C8 | C7 | H10 | 120.3° | 120.0° |
| C9 | C8 | C7 | C6 | 50.7° | 60.0° |
| C8 | C9 | C4 | H2 | 59.9° | 60.0° |
| C9 | C8 | C7 | H7 | 69.8° | 180.0° |
| C9 | C8 | C7 | H8 | 171.2° | 60.0° |
| C9 | C8 | H9 | H10 | 119.0° | 120.0° |
| C8 | C9 | H17 | H18 | 118.8° | 120.0° |
| C4 | C5 | C6 | H3 | 120.3° | 120.0° |
| C4 | C5 | C6 | H4 | 120.3° | 120.0° |
| C4 | C5 | C6 | C7 | 51.8° | 60.0° |
| C4 | C5 | H3 | H4 | 119.0° | 120.0° |
| C4 | C5 | C6 | H5 | 68.8° | 60.0° |
| C4 | C5 | C6 | H6 | 172.4° | 180.0° |
| C5 | C4 | C9 | H17 | 63.6° | 59.9° |
| C5 | C4 | C9 | H18 | 177.1° | 180.0° |
| C8 | C7 | C6 | C5 | 49.8° | 60.0° |
| C8 | C7 | C6 | H7 | 120.5° | 119.9° |
| C8 | C7 | C6 | H8 | 120.5° | 120.1° |
| C8 | C7 | C6 | H5 | 70.7° | 59.9° |
| C8 | C7 | C6 | H6 | 170.4° | 180.0° |
| C8 | C7 | H7 | H8 | 118.5° | 120.0° |
| C7 | C8 | H9 | H10 | 119.0° | 120.0° |
| C7 | C8 | C9 | H17 | 65.7° | 60.0° |
| C7 | C8 | C9 | H18 | 175.1° | 180.0° |
| C5 | C6 | C7 | H5 | 120.5° | 120.0° |
| C5 | C6 | C7 | H6 | 120.6° | 120.0° |
| C6 | C5 | C4 | H2 | 61.9° | 60.0° |
| C6 | C5 | H3 | H4 | 119.0° | 120.0° |
| C5 | C6 | H5 | H6 | 118.3° | 120.0° |
| C5 | C6 | C7 | H7 | 70.7° | 180.0° |
| C5 | C6 | C7 | H8 | 170.3° | 60.0° |
| C7 | C6 | C5 | H3 | 172.1° | 180.0° |
| C7 | C6 | C5 | H4 | 68.5° | 60.0° |
| C7 | C6 | H5 | H6 | 118.3° | 120.0° |
| C6 | C7 | H7 | H8 | 118.5° | 120.0° |
| C6 | C7 | C8 | H9 | 171.0° | 60.0° |
| C6 | C7 | C8 | H10 | 69.6° | 180.0° |
| H2 | C4 | C5 | H3 | 58.4° | 60.0° |
| H2 | C4 | C5 | H4 | 177.8° | 180.0° |
| H2 | C4 | C9 | H17 | 179.7° | NaN° |
| H2 | C4 | C9 | H18 | 60.5° | 59.9° |
| H3 | C5 | C6 | H5 | 51.6° | 60.0° |
| H3 | C5 | C6 | H6 | 67.3° | 60.0° |
| H4 | C5 | C6 | H5 | 170.9° | 180.0° |
| H4 | C5 | C6 | H6 | 52.0° | 60.0° |
| H5 | C6 | C7 | H7 | 168.8° | 60.0° |
| H5 | C6 | C7 | H8 | 49.7° | 180.0° |
| H6 | C6 | C7 | H7 | 49.9° | 60.1° |
| H6 | C6 | C7 | H8 | 69.2° | 59.9° |
| H7 | C7 | C8 | H9 | 50.5° | 60.0° |
| H7 | C7 | C8 | H10 | 169.9° | 60.1° |
| H8 | C7 | C8 | H9 | 68.5° | 180.0° |
| H8 | C7 | C8 | H10 | 50.9° | 59.9° |
| H9 | C8 | C9 | H17 | 54.7° | 180.0° |
| H9 | C8 | C9 | H18 | 64.5° | 60.0° |
| H10 | C8 | C9 | H17 | 174.0° | 60.0° |
| H10 | C8 | C9 | H18 | 54.8° | 60.0° |
| H11 | C10 | N2 | H19 | 30.9° | 65.0° |
| H11 | C10 | O2 | H22 | 64.6° | 60.1° |
| H12 | C1 | C2 | H13 | 53.9° | 176.9° |
| H12 | C1 | C2 | H14 | 65.5° | 56.8° |
| H12 | C1 | N2 | H19 | 63.8° | 63.3° |
| H12 | C1 | O1 | H21 | 60.1° | 60.1° |
| H13 | C2 | C3 | H15 | 30.9° | 176.9° |
| H13 | C2 | C3 | H16 | 87.3° | 56.8° |
| H14 | C2 | C3 | H15 | 150.2° | 56.8° |
| H14 | C2 | C3 | H16 | 32.0° | 63.4° |
