554
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | N2 | sing | 1.47Å | 1.45Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| O5 | C8 | doub | 1.21Å | 1.26Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C7 | N2 | sing | 1.47Å | 1.45Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C8 | O4 | sing | 1.34Å | 1.26Å | |
| O7 | C12 | doub | 1.21Å | 1.26Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C12 | O6 | sing | 1.34Å | 1.26Å | |
| C11 | O8 | sing | 1.43Å | 1.40Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C4 | sing | 1.48Å | 1.47Å | |
| N1 | C2 | sing | 1.48Å | 1.48Å | |
| C4 | C3 | sing | 1.54Å | 1.48Å | |
| O1 | C1 | doub | 1.21Å | 1.26Å | |
| C2 | C1 | sing | 1.51Å | 1.46Å | |
| C2 | C3 | sing | 1.54Å | 1.47Å | |
| C1 | O2 | sing | 1.34Å | 1.26Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 1.01Å | 1.00Å | |
| O2 | H19 | sing | 0.97Å | 0.95Å | |
| O4 | H20 | sing | 0.97Å | 0.95Å | |
| O6 | H21 | sing | 0.97Å | 0.95Å | |
| O8 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | N2 | 110.2° | 109.5° |
| C9 | C10 | C11 | 112.2° | 109.5° |
| C9 | C10 | H8 | 108.8° | 109.5° |
| C9 | C10 | H9 | 108.8° | 109.5° |
| C10 | C9 | H14 | 109.3° | 109.5° |
| C10 | C9 | H15 | 109.3° | 109.4° |
| C9 | N2 | C7 | 110.3° | 111.0° |
| N2 | C9 | H14 | 109.3° | 109.5° |
| N2 | C9 | H15 | 109.3° | 109.5° |
| C9 | N2 | H17 | 109.3° | 111.0° |
| C10 | C11 | C12 | 110.1° | 109.5° |
| C10 | C11 | O8 | 109.4° | 109.5° |
| C11 | C10 | H8 | 108.8° | 109.5° |
| C11 | C10 | H9 | 108.8° | 109.5° |
| C10 | C11 | H10 | 108.8° | 109.5° |
| O5 | C8 | C7 | 119.9° | 120.0° |
| O5 | C8 | O4 | 119.9° | 120.0° |
| C8 | C7 | N2 | 109.6° | 109.5° |
| C8 | C7 | C6 | 110.0° | 109.5° |
| C7 | C8 | O4 | 120.2° | 120.1° |
| C8 | C7 | H13 | 108.8° | 109.5° |
| N2 | C7 | C6 | 109.9° | 109.5° |
| N2 | C7 | H13 | 109.8° | 109.5° |
| C7 | N2 | H17 | 109.3° | 111.0° |
| C7 | C6 | C5 | 113.7° | 109.5° |
| C7 | C6 | H11 | 108.4° | 109.5° |
| C7 | C6 | H12 | 108.4° | 109.5° |
| C6 | C7 | H13 | 108.8° | 109.4° |
| C8 | O4 | H20 | 109.5° | 117.0° |
| O7 | C12 | C11 | 120.1° | 120.0° |
| O7 | C12 | O6 | 119.9° | 120.0° |
| C11 | C12 | O6 | 120.0° | 120.0° |
| C12 | C11 | O8 | 109.0° | 109.4° |
| C12 | C11 | H10 | 108.8° | 109.4° |
| C12 | O6 | H21 | 109.5° | 117.0° |
| O8 | C11 | H10 | 110.6° | 109.5° |
| C11 | O8 | H22 | 109.5° | 114.0° |
| C6 | C5 | N1 | 110.6° | 109.5° |
| C6 | C5 | H6 | 109.2° | 109.5° |
| C6 | C5 | H7 | 109.2° | 109.4° |
| C5 | C6 | H11 | 108.4° | 109.5° |
| C5 | C6 | H12 | 108.4° | 109.4° |
| C5 | N1 | C4 | 110.3° | 111.0° |
| C5 | N1 | C2 | 110.2° | 111.0° |
| N1 | C5 | H6 | 109.2° | 109.5° |
| N1 | C5 | H7 | 109.2° | 109.5° |
| C4 | N1 | C2 | 88.7° | 90.7° |
| N1 | C4 | C3 | 89.0° | 86.2° |
| N1 | C4 | H4 | 114.3° | 113.7° |
| N1 | C4 | H5 | 114.3° | 113.8° |
| N1 | C2 | C1 | 112.4° | 113.7° |
| N1 | C2 | C3 | 89.0° | 86.2° |
| N1 | C2 | H1 | 113.3° | 113.9° |
| C4 | C3 | C2 | 88.9° | 86.4° |
| C4 | C3 | H2 | 114.4° | 113.7° |
| C4 | C3 | H3 | 114.3° | 113.8° |
| C3 | C4 | H4 | 114.3° | 113.8° |
| C3 | C4 | H5 | 114.3° | 113.8° |
| O1 | C1 | C2 | 120.1° | 120.0° |
| O1 | C1 | O2 | 120.1° | 120.0° |
| C1 | C2 | C3 | 112.9° | 113.8° |
| C2 | C1 | O2 | 119.9° | 120.0° |
| C1 | C2 | H1 | 113.6° | 113.0° |
| C3 | C2 | H1 | 113.4° | 113.7° |
| C2 | C3 | H2 | 114.3° | 113.7° |
| C2 | C3 | H3 | 114.4° | 113.8° |
| C1 | O2 | H19 | 109.5° | 117.0° |
| H2 | C3 | H3 | 109.4° | 112.9° |
| H4 | C4 | H5 | 109.5° | 113.0° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.4° |
| H11 | C6 | H12 | 109.5° | 109.4° |
| H14 | C9 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | N2 | H14 | 120.1° | 120.0° |
| C10 | C9 | N2 | H15 | 120.1° | 120.0° |
| C9 | C10 | C11 | H8 | 120.4° | 120.0° |
| C9 | C10 | C11 | H9 | 120.4° | 120.0° |
| C10 | C9 | N2 | C7 | 177.3° | 180.0° |
| C9 | C10 | C11 | C12 | 73.2° | 175.0° |
| C9 | C10 | C11 | O8 | 46.6° | 65.0° |
| C9 | C10 | H8 | H9 | 118.7° | 120.0° |
| C9 | C10 | C11 | H10 | 167.6° | 55.0° |
| C10 | C9 | H14 | H15 | 119.7° | 120.0° |
| C10 | C9 | N2 | H17 | 57.2° | 56.0° |
| N2 | C9 | C10 | C11 | 45.6° | 180.0° |
| C9 | N2 | C7 | C8 | 84.9° | 85.0° |
| C9 | N2 | C7 | H17 | 120.1° | 123.9° |
| C9 | N2 | C7 | C6 | 154.2° | 155.0° |
| N2 | C9 | C10 | H8 | 74.8° | 60.0° |
| N2 | C9 | C10 | H9 | 166.0° | 60.0° |
| C9 | N2 | C7 | H13 | 34.6° | 35.0° |
| N2 | C9 | H14 | H15 | 119.7° | 120.0° |
| C10 | C11 | C12 | O7 | 87.2° | 115.1° |
| C10 | C11 | C12 | O8 | 120.0° | 120.0° |
| C10 | C11 | C12 | H10 | 119.2° | 120.0° |
| C10 | C11 | C12 | O6 | 93.2° | 65.0° |
| C10 | C11 | O8 | H10 | 119.9° | 120.0° |
| C11 | C10 | H8 | H9 | 118.7° | 120.0° |
| C11 | C10 | C9 | H14 | 74.5° | 60.0° |
| C11 | C10 | C9 | H15 | 165.8° | 60.0° |
| C10 | C11 | O8 | H22 | 180.0° | 60.0° |
| O5 | C8 | C7 | O4 | 179.7° | 180.0° |
| O5 | C8 | C7 | N2 | 164.3° | 0.0° |
| O5 | C8 | C7 | C6 | 74.9° | 120.0° |
| O5 | C8 | C7 | H13 | 44.2° | 120.1° |
| O5 | C8 | O4 | H20 | 0.0° | 0.0° |
| C8 | C7 | N2 | C6 | 121.0° | 120.0° |
| C8 | C7 | N2 | H13 | 119.4° | 120.0° |
| C8 | C7 | C6 | H13 | 119.0° | 119.9° |
| C8 | C7 | C6 | C5 | 41.8° | 175.0° |
| C8 | C7 | C6 | H11 | 78.9° | 54.9° |
| C8 | C7 | C6 | H12 | 162.4° | 65.1° |
| C8 | C7 | N2 | H17 | 155.0° | 151.1° |
| C7 | C8 | O4 | H20 | 179.7° | 180.0° |
| N2 | C7 | C6 | H13 | 120.2° | 120.0° |
| N2 | C7 | C8 | O4 | 15.5° | 180.0° |
| N2 | C7 | C6 | C5 | 79.0° | 65.0° |
| N2 | C7 | C6 | H11 | 160.4° | 175.0° |
| N2 | C7 | C6 | H12 | 41.6° | 55.0° |
| C7 | N2 | C9 | H14 | 62.6° | 60.0° |
| C7 | N2 | C9 | H15 | 57.2° | 60.0° |
| C6 | C7 | C8 | O4 | 105.4° | 59.9° |
| C7 | C6 | C5 | H11 | 120.6° | 120.1° |
| C7 | C6 | C5 | H12 | 120.6° | 120.0° |
| C7 | C6 | C5 | N1 | 57.8° | 180.0° |
| C7 | C6 | C5 | H6 | 62.4° | 60.0° |
| C7 | C6 | C5 | H7 | 178.0° | 60.0° |
| C7 | C6 | H11 | H12 | 118.1° | 120.0° |
| C6 | C7 | N2 | H17 | 34.0° | 31.1° |
| O4 | C8 | C7 | H13 | 135.6° | 60.0° |
| O7 | C12 | C11 | O6 | 179.6° | 179.9° |
| O7 | C12 | C11 | O8 | 152.8° | 5.0° |
| O7 | C12 | C11 | H10 | 32.1° | 125.0° |
| O7 | C12 | O6 | H21 | 0.0° | 0.1° |
| C12 | C11 | O8 | H10 | 119.6° | 120.0° |
| C12 | C11 | C10 | H8 | 166.4° | 65.0° |
| C12 | C11 | C10 | H9 | 47.2° | 55.0° |
| C11 | C12 | O6 | H21 | 179.7° | 180.0° |
| C12 | C11 | O8 | H22 | 59.5° | 60.0° |
| O6 | C12 | C11 | O8 | 26.8° | 174.9° |
| O6 | C12 | C11 | H10 | 147.6° | 55.0° |
| O8 | C11 | C10 | H8 | 73.8° | 55.0° |
| O8 | C11 | C10 | H9 | 167.0° | 174.9° |
| C6 | C5 | N1 | H6 | 120.2° | 120.0° |
| C6 | C5 | N1 | H7 | 120.2° | 120.0° |
| C6 | C5 | N1 | C4 | 76.7° | 91.6° |
| C6 | C5 | N1 | C2 | 173.1° | 169.1° |
| C6 | C5 | H6 | H7 | 119.5° | 120.0° |
| C5 | C6 | H11 | H12 | 118.1° | 119.9° |
| C5 | C6 | C7 | H13 | 160.8° | 55.0° |
| C5 | N1 | C4 | C2 | 111.1° | 112.9° |
| C5 | N1 | C4 | C3 | 126.8° | 137.5° |
| C5 | N1 | C2 | C1 | 118.7° | 108.1° |
| C5 | N1 | C2 | C3 | 126.9° | 137.6° |
| C5 | N1 | C2 | H1 | 11.8° | 23.3° |
| C5 | N1 | C4 | H4 | 10.5° | 108.1° |
| C5 | N1 | C4 | H5 | 116.8° | 23.2° |
| N1 | C5 | H6 | H7 | 119.5° | 120.0° |
| N1 | C5 | C6 | H11 | 178.4° | 60.0° |
| N1 | C5 | C6 | H12 | 62.8° | 60.0° |
| N1 | C4 | C3 | H4 | 116.4° | 114.3° |
| N1 | C4 | C3 | H5 | 116.3° | 114.4° |
| C4 | N1 | C2 | C1 | 130.2° | 139.0° |
| C4 | N1 | C2 | C3 | 15.8° | 24.7° |
| C4 | N1 | C2 | H1 | 99.4° | 89.6° |
| N1 | C4 | C3 | H2 | 132.1° | 90.6° |
| N1 | C4 | C3 | H3 | 100.6° | 138.2° |
| N1 | C4 | H4 | H5 | 129.8° | 131.8° |
| C4 | N1 | C5 | H6 | 163.1° | 148.5° |
| C4 | N1 | C5 | H7 | 43.4° | 28.4° |
| N1 | C2 | C1 | O1 | 2.2° | 3.6° |
| N1 | C2 | C1 | C3 | 98.9° | 96.6° |
| N1 | C2 | C1 | H1 | 130.3° | 131.8° |
| N1 | C2 | C3 | H1 | 115.0° | 114.5° |
| N1 | C2 | C1 | O2 | 177.8° | 176.0° |
| N1 | C2 | C3 | H2 | 132.1° | 90.6° |
| N1 | C2 | C3 | H3 | 100.6° | 138.2° |
| C2 | N1 | C4 | H4 | 100.7° | 139.0° |
| C2 | N1 | C4 | H5 | 132.0° | 89.6° |
| C2 | N1 | C5 | H6 | 66.7° | 49.1° |
| C2 | N1 | C5 | H7 | 52.9° | 70.9° |
| C4 | C3 | C2 | C1 | 129.7° | 138.0° |
| C4 | C3 | C2 | H2 | 116.4° | 114.4° |
| C4 | C3 | C2 | H3 | 116.4° | 114.5° |
| C4 | C3 | C2 | H1 | 99.3° | 90.7° |
| C4 | C3 | H2 | H3 | 129.8° | 131.7° |
| C3 | C4 | H4 | H5 | 129.7° | 131.7° |
| O1 | C1 | C2 | O2 | 180.0° | 179.7° |
| O1 | C1 | C2 | C3 | 96.6° | 100.2° |
| O1 | C1 | C2 | H1 | 132.5° | 128.2° |
| O1 | C1 | O2 | H19 | 0.0° | 0.1° |
| C1 | C2 | C3 | H1 | 131.0° | 131.3° |
| C1 | C2 | C3 | H2 | 113.9° | 23.6° |
| C1 | C2 | C3 | H3 | 13.3° | 107.5° |
| C2 | C1 | O2 | H19 | 180.0° | 179.7° |
| C3 | C2 | C1 | O2 | 83.4° | 79.5° |
| C2 | C3 | H2 | H3 | 129.8° | 131.6° |
| C2 | C3 | C4 | H4 | 100.6° | 138.0° |
| C2 | C3 | C4 | H5 | 132.1° | 90.7° |
| O2 | C1 | C2 | H1 | 47.5° | 52.2° |
| H1 | C2 | C3 | H2 | 17.0° | 154.9° |
| H1 | C2 | C3 | H3 | 144.3° | 23.8° |
| H2 | C3 | C4 | H4 | 15.8° | 23.6° |
| H2 | C3 | C4 | H5 | 111.5° | 155.0° |
| H3 | C3 | C4 | H4 | 143.0° | 107.6° |
| H3 | C3 | C4 | H5 | 15.8° | 23.7° |
| H6 | C5 | C6 | H11 | 58.2° | 60.1° |
| H6 | C5 | C6 | H12 | 177.0° | 180.0° |
| H7 | C5 | C6 | H11 | 61.4° | 180.0° |
| H7 | C5 | C6 | H12 | 57.4° | 60.0° |
| H8 | C10 | C11 | H10 | 47.2° | 175.1° |
| H8 | C10 | C9 | H14 | 165.1° | 180.0° |
| H8 | C10 | C9 | H15 | 45.4° | 60.0° |
| H9 | C10 | C11 | H10 | 72.0° | 65.0° |
| H9 | C10 | C9 | H14 | 45.9° | 60.0° |
| H9 | C10 | C9 | H15 | 73.8° | 180.0° |
| H10 | C11 | O8 | H22 | 60.1° | 180.0° |
| H11 | C6 | C7 | H13 | 40.2° | 65.0° |
| H12 | C6 | C7 | H13 | 78.6° | 175.0° |
| H13 | C7 | N2 | H17 | 85.6° | 88.9° |
| H14 | C9 | N2 | H17 | 177.3° | 176.1° |
| H15 | C9 | N2 | H17 | 62.9° | 63.9° |
