962
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C11 | sing | 1.43Å | 1.44Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C6 | sing | 1.47Å | 1.47Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| O8 | C7 | sing | 1.43Å | 1.44Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C7 | C9 | sing | 1.53Å | 1.53Å | |
| C5 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | O4 | sing | 1.43Å | 1.44Å | |
| O12 | H1 | sing | 0.97Å | 0.95Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| O8 | H13 | sing | 0.97Å | 0.95Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| O4 | H17 | sing | 0.97Å | 0.95Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C11 | C10 | 110.8° | 109.5° |
| C11 | O12 | H1 | 109.5° | 114.0° |
| O12 | C11 | H2 | 109.2° | 109.5° |
| O12 | C11 | H3 | 109.1° | 109.4° |
| C11 | C10 | N1 | 111.7° | 109.5° |
| C10 | C11 | H2 | 109.1° | 109.5° |
| C10 | C11 | H3 | 109.2° | 109.5° |
| C11 | C10 | H4 | 108.9° | 109.5° |
| C11 | C10 | H5 | 108.9° | 109.5° |
| C10 | N1 | C6 | 109.2° | 111.0° |
| C10 | N1 | C2 | 108.7° | 111.0° |
| N1 | C10 | H4 | 108.9° | 109.4° |
| N1 | C10 | H5 | 108.9° | 109.5° |
| C6 | N1 | C2 | 107.7° | 111.0° |
| N1 | C6 | C7 | 109.5° | 109.4° |
| N1 | C6 | H7 | 109.5° | 109.5° |
| N1 | C6 | H8 | 109.5° | 109.4° |
| N1 | C2 | C3 | 108.3° | 109.5° |
| N1 | C2 | H14 | 109.8° | 109.5° |
| N1 | C2 | H15 | 109.8° | 109.5° |
| O8 | C7 | C6 | 109.5° | 109.5° |
| O8 | C7 | C9 | 111.5° | 109.4° |
| O8 | C7 | H9 | 109.2° | 109.5° |
| C7 | O8 | H13 | 109.5° | 114.0° |
| C6 | C7 | C9 | 110.5° | 109.4° |
| C7 | C6 | H7 | 109.4° | 109.5° |
| C7 | C6 | H8 | 109.5° | 109.5° |
| C6 | C7 | H9 | 108.1° | 109.5° |
| C9 | C7 | H9 | 108.0° | 109.4° |
| C7 | C9 | H10 | 109.5° | 109.4° |
| C7 | C9 | H11 | 109.4° | 109.5° |
| C7 | C9 | H12 | 109.5° | 109.4° |
| C5 | C3 | C2 | 109.5° | 109.5° |
| C5 | C3 | O4 | 110.0° | 109.4° |
| C5 | C3 | H16 | 108.5° | 109.5° |
| C3 | C5 | H18 | 109.5° | 109.5° |
| C3 | C5 | H19 | 109.5° | 109.5° |
| C3 | C5 | H20 | 109.4° | 109.5° |
| C2 | C3 | O4 | 110.5° | 109.5° |
| C3 | C2 | H14 | 109.8° | 109.5° |
| C3 | C2 | H15 | 109.8° | 109.5° |
| C2 | C3 | H16 | 108.5° | 109.5° |
| O4 | C3 | H16 | 109.7° | 109.5° |
| C3 | O4 | H17 | 109.5° | 114.0° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H10 | C9 | H12 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H14 | C2 | H15 | 109.5° | 109.4° |
| H18 | C5 | H19 | 109.5° | 109.4° |
| H18 | C5 | H20 | 109.5° | 109.4° |
| H19 | C5 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C11 | C10 | H2 | 120.2° | 120.0° |
| O12 | C11 | C10 | H3 | 120.2° | 120.0° |
| O12 | C11 | C10 | N1 | 111.4° | 71.0° |
| O12 | C11 | H2 | H3 | 119.4° | 120.0° |
| O12 | C11 | C10 | H4 | 128.2° | 169.1° |
| O12 | C11 | C10 | H5 | 8.9° | 49.0° |
| C11 | C10 | N1 | H4 | 120.3° | 120.0° |
| C11 | C10 | N1 | H5 | 120.3° | 120.0° |
| C11 | C10 | N1 | C6 | 108.0° | 66.3° |
| C11 | C10 | N1 | C2 | 134.8° | 57.6° |
| C10 | C11 | O12 | H1 | 180.0° | 175.0° |
| C10 | C11 | H2 | H3 | 119.4° | 120.0° |
| C11 | C10 | H4 | H5 | 119.0° | 120.1° |
| C10 | N1 | C6 | C2 | 117.8° | 123.9° |
| C10 | N1 | C6 | C7 | 98.1° | 77.5° |
| C10 | N1 | C2 | C3 | 132.1° | 70.8° |
| N1 | C10 | C11 | H2 | 8.8° | 49.0° |
| N1 | C10 | C11 | H3 | 128.4° | 169.0° |
| N1 | C10 | H4 | H5 | 119.0° | 120.0° |
| C10 | N1 | C6 | H7 | 21.8° | 42.5° |
| C10 | N1 | C6 | H8 | 141.8° | 162.5° |
| C10 | N1 | C2 | H14 | 108.1° | 169.2° |
| C10 | N1 | C2 | H15 | 12.3° | 49.2° |
| N1 | C6 | C7 | O8 | 151.5° | 67.2° |
| N1 | C6 | C7 | H7 | 120.0° | 120.0° |
| N1 | C6 | C7 | H8 | 120.0° | 119.9° |
| N1 | C6 | C7 | C9 | 85.3° | 172.9° |
| C6 | N1 | C2 | C3 | 109.8° | 165.3° |
| C6 | N1 | C10 | H4 | 12.4° | 173.7° |
| C6 | N1 | C10 | H5 | 131.7° | 53.7° |
| N1 | C6 | H7 | H8 | 120.0° | 120.0° |
| N1 | C6 | C7 | H9 | 32.7° | 52.9° |
| C6 | N1 | C2 | H14 | 10.1° | 45.3° |
| C6 | N1 | C2 | H15 | 130.4° | 74.7° |
| C2 | N1 | C6 | C7 | 144.1° | 158.6° |
| N1 | C2 | C3 | C5 | 42.9° | 173.7° |
| N1 | C2 | C3 | H14 | 119.8° | 120.0° |
| N1 | C2 | C3 | H15 | 119.8° | 120.1° |
| N1 | C2 | C3 | O4 | 164.2° | 66.4° |
| C2 | N1 | C10 | H4 | 104.8° | 62.4° |
| C2 | N1 | C10 | H5 | 14.5° | 177.6° |
| C2 | N1 | C6 | H7 | 96.0° | 81.4° |
| C2 | N1 | C6 | H8 | 24.0° | 38.6° |
| N1 | C2 | H14 | H15 | 120.5° | 120.1° |
| N1 | C2 | C3 | H16 | 75.5° | 53.7° |
| O8 | C7 | C6 | C9 | 123.2° | 120.0° |
| O8 | C7 | C6 | H9 | 118.8° | 120.1° |
| O8 | C7 | C9 | H9 | 120.0° | 120.0° |
| O8 | C7 | C6 | H7 | 31.5° | 52.8° |
| O8 | C7 | C6 | H8 | 88.5° | 172.9° |
| O8 | C7 | C9 | H10 | 180.0° | 180.0° |
| O8 | C7 | C9 | H11 | 60.0° | 60.0° |
| O8 | C7 | C9 | H12 | 60.0° | 60.0° |
| C6 | C7 | C9 | H9 | 118.0° | 120.0° |
| C7 | C6 | H7 | H8 | 120.0° | 120.1° |
| C6 | C7 | C9 | H10 | 58.0° | 60.0° |
| C6 | C7 | C9 | H11 | 178.0° | 180.0° |
| C6 | C7 | C9 | H12 | 62.0° | 60.0° |
| C6 | C7 | O8 | H13 | 180.0° | 60.0° |
| C9 | C7 | C6 | H7 | 154.7° | 67.1° |
| C9 | C7 | C6 | H8 | 34.7° | 53.0° |
| C7 | C9 | H10 | H11 | 120.0° | 120.0° |
| C7 | C9 | H10 | H12 | 120.0° | 120.0° |
| C7 | C9 | H11 | H12 | 120.0° | 120.0° |
| C9 | C7 | O8 | H13 | 57.4° | 60.0° |
| C5 | C3 | C2 | O4 | 121.3° | 120.0° |
| C5 | C3 | C2 | H16 | 118.3° | 120.0° |
| C5 | C3 | O4 | H16 | 119.3° | 120.0° |
| C5 | C3 | C2 | H14 | 162.7° | 66.3° |
| C5 | C3 | C2 | H15 | 76.9° | 53.6° |
| C5 | C3 | O4 | H17 | 180.0° | 59.9° |
| C3 | C5 | H18 | H19 | 120.0° | 120.0° |
| C3 | C5 | H18 | H20 | 120.0° | 120.1° |
| C3 | C5 | H19 | H20 | 120.0° | 120.1° |
| C2 | C3 | O4 | H16 | 119.7° | 120.0° |
| C3 | C2 | H14 | H15 | 120.5° | 120.0° |
| C2 | C3 | O4 | H17 | 58.9° | 60.1° |
| C2 | C3 | C5 | H18 | 180.0° | 60.0° |
| C2 | C3 | C5 | H19 | 60.0° | 180.0° |
| C2 | C3 | C5 | H20 | 60.0° | 60.0° |
| O4 | C3 | C2 | H14 | 76.0° | 53.6° |
| O4 | C3 | C2 | H15 | 44.4° | 173.6° |
| O4 | C3 | C5 | H18 | 58.4° | 180.0° |
| O4 | C3 | C5 | H19 | 61.6° | 60.1° |
| O4 | C3 | C5 | H20 | 178.4° | 60.0° |
| H1 | O12 | C11 | H2 | 59.8° | 65.0° |
| H1 | O12 | C11 | H3 | 59.8° | 55.0° |
| H2 | C11 | C10 | H4 | 111.6° | 70.9° |
| H2 | C11 | C10 | H5 | 129.1° | 169.0° |
| H3 | C11 | C10 | H4 | 8.0° | 49.1° |
| H3 | C11 | C10 | H5 | 111.3° | 71.0° |
| H7 | C6 | C7 | H9 | 87.3° | 172.9° |
| H8 | C6 | C7 | H9 | 152.7° | 67.0° |
| H9 | C7 | C9 | H10 | 60.0° | 60.0° |
| H9 | C7 | C9 | H11 | 60.0° | 60.0° |
| H9 | C7 | C9 | H12 | 180.0° | 180.0° |
| H9 | C7 | O8 | H13 | 61.9° | 179.9° |
| H10 | C9 | H11 | H12 | 120.0° | 120.1° |
| H14 | C2 | C3 | H16 | 44.3° | 173.7° |
| H15 | C2 | C3 | H16 | 164.7° | 66.4° |
| H16 | C3 | O4 | H17 | 60.7° | 179.9° |
| H16 | C3 | C5 | H18 | 61.7° | 60.0° |
| H16 | C3 | C5 | H19 | 178.3° | 60.0° |
| H16 | C3 | C5 | H20 | 58.3° | 180.0° |
| H18 | C5 | H19 | H20 | 120.0° | 119.9° |
