MX0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C13 | doub | 1.22Å | 1.22Å | |
| C12 | C3 | sing | 1.51Å | 1.51Å | |
| C13 | O7 | sing | 1.35Å | 1.22Å | |
| C13 | C2 | sing | 1.47Å | 1.52Å | |
| C3 | C2 | doub | 1.35Å | 1.35Å | |
| C3 | C4 | sing | 1.50Å | 1.51Å | |
| C2 | N1 | sing | 1.42Å | 1.38Å | |
| C4 | O2 | sing | 1.43Å | 1.44Å | |
| N1 | C1 | sing | 1.33Å | 1.37Å | |
| N1 | C5 | sing | 1.49Å | 1.47Å | |
| O1 | C1 | doub | 1.21Å | 1.21Å | |
| O6 | C11 | doub | 1.21Å | 1.25Å | |
| O2 | C5 | sing | 1.43Å | 1.42Å | |
| C1 | C6 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | sing | 1.52Å | 1.57Å | |
| O5 | C11 | sing | 1.34Å | 1.24Å | |
| C11 | C9 | sing | 1.51Å | 1.54Å | |
| C6 | N2 | sing | 1.47Å | 1.45Å | |
| C6 | O3 | sing | 1.43Å | 1.40Å | |
| N2 | C8 | sing | 1.35Å | 1.34Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | O4 | doub | 1.21Å | 1.22Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| O3 | C7 | sing | 1.43Å | 1.43Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| O5 | H15 | sing | 0.97Å | 0.95Å | |
| O7 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C13 | O7 | 126.0° | 120.0° |
| O8 | C13 | C2 | 117.2° | 120.0° |
| C12 | C3 | C2 | 125.5° | 118.4° |
| C12 | C3 | C4 | 118.3° | 118.4° |
| C3 | C12 | H4 | 109.5° | 109.4° |
| C3 | C12 | H5 | 109.5° | 109.5° |
| C3 | C12 | H6 | 109.5° | 109.5° |
| O7 | C13 | C2 | 116.7° | 120.0° |
| C13 | O7 | H16 | 109.5° | 117.0° |
| C13 | C2 | C3 | 125.6° | 123.3° |
| C13 | C2 | N1 | 123.6° | 123.3° |
| C2 | C3 | C4 | 116.2° | 123.2° |
| C3 | C2 | N1 | 110.8° | 113.5° |
| C3 | C4 | O2 | 110.8° | 114.3° |
| C3 | C4 | H7 | 109.2° | 108.5° |
| C3 | C4 | H8 | 109.2° | 108.5° |
| C2 | N1 | C1 | 135.5° | 138.7° |
| C2 | N1 | C5 | 125.2° | 123.6° |
| C4 | O2 | C5 | 116.0° | 112.5° |
| O2 | C4 | H7 | 109.1° | 108.5° |
| O2 | C4 | H8 | 109.2° | 108.5° |
| C1 | N1 | C5 | 95.3° | 97.5° |
| N1 | C1 | O1 | 132.6° | 135.9° |
| N1 | C1 | C6 | 92.1° | 88.3° |
| N1 | C5 | O2 | 108.5° | 104.9° |
| N1 | C5 | C6 | 86.9° | 82.5° |
| N1 | C5 | H9 | 113.5° | 116.6° |
| O1 | C1 | C6 | 135.2° | 135.8° |
| O6 | C11 | O5 | 124.3° | 120.0° |
| O6 | C11 | C9 | 117.9° | 120.0° |
| O2 | C5 | C6 | 118.3° | 117.0° |
| O2 | C5 | H9 | 114.4° | 115.3° |
| C1 | C6 | C5 | 85.6° | 89.1° |
| C1 | C6 | N2 | 118.1° | 113.2° |
| C1 | C6 | O3 | 111.1° | 113.3° |
| C5 | C6 | N2 | 119.5° | 113.2° |
| C5 | C6 | O3 | 112.0° | 113.3° |
| C6 | C5 | H9 | 112.0° | 115.7° |
| O5 | C11 | C9 | 117.8° | 120.0° |
| C11 | O5 | H15 | 109.5° | 117.0° |
| C11 | C9 | C8 | 112.2° | 109.4° |
| C11 | C9 | C10 | 109.3° | 109.5° |
| C11 | C9 | H13 | 108.3° | 109.5° |
| N2 | C6 | O3 | 108.8° | 112.7° |
| C6 | N2 | C8 | 121.7° | 120.0° |
| C6 | N2 | H14 | 119.1° | 120.0° |
| C6 | O3 | C7 | 115.0° | 114.0° |
| N2 | C8 | C9 | 116.5° | 120.0° |
| N2 | C8 | O4 | 121.6° | 120.0° |
| C8 | N2 | H14 | 119.1° | 120.0° |
| C9 | C8 | O4 | 121.9° | 120.1° |
| C8 | C9 | C10 | 110.1° | 109.5° |
| C8 | C9 | H13 | 108.4° | 109.5° |
| C9 | C10 | H1 | 109.5° | 109.4° |
| C9 | C10 | H2 | 109.5° | 109.5° |
| C9 | C10 | H3 | 109.5° | 109.4° |
| C10 | C9 | H13 | 108.5° | 109.5° |
| O3 | C7 | H10 | 109.5° | 109.5° |
| O3 | C7 | H11 | 109.5° | 109.5° |
| O3 | C7 | H12 | 109.4° | 109.4° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.4° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.4° | 109.5° |
| H4 | C12 | H6 | 109.5° | 109.4° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 108.3° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H10 | C7 | H12 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C13 | O7 | C2 | 178.8° | 180.0° |
| O8 | C13 | C2 | C3 | 12.0° | 5.9° |
| O8 | C13 | C2 | N1 | 167.7° | 174.0° |
| O8 | C13 | O7 | H16 | 0.0° | 0.0° |
| C12 | C3 | C2 | C13 | 13.3° | 1.2° |
| C12 | C3 | C2 | C4 | 179.9° | 180.0° |
| C12 | C3 | C2 | N1 | 166.9° | 178.8° |
| C12 | C3 | C4 | O2 | 126.1° | 164.3° |
| C3 | C12 | H4 | H5 | 120.0° | 120.0° |
| C3 | C12 | H4 | H6 | 120.0° | 120.0° |
| C3 | C12 | H5 | H6 | 120.0° | 120.1° |
| C12 | C3 | C4 | H7 | 113.7° | 43.0° |
| C12 | C3 | C4 | H8 | 5.9° | 74.5° |
| O7 | C13 | C2 | C3 | 169.0° | 174.1° |
| O7 | C13 | C2 | N1 | 11.3° | 5.9° |
| C13 | C2 | C3 | N1 | 179.8° | 180.0° |
| C13 | C2 | C3 | C4 | 166.8° | 178.9° |
| C13 | C2 | N1 | C1 | 64.1° | 24.6° |
| C13 | C2 | N1 | C5 | 144.3° | 161.4° |
| C2 | C13 | O7 | H16 | 178.9° | 180.0° |
| C2 | C3 | C4 | O2 | 53.8° | 15.7° |
| C3 | C2 | N1 | C1 | 115.7° | 155.4° |
| C3 | C2 | N1 | C5 | 36.0° | 18.6° |
| C2 | C3 | C12 | H4 | 180.0° | 84.3° |
| C2 | C3 | C12 | H5 | 60.0° | 155.6° |
| C2 | C3 | C12 | H6 | 60.0° | 35.6° |
| C2 | C3 | C4 | H7 | 66.4° | 136.9° |
| C2 | C3 | C4 | H8 | 174.0° | 105.5° |
| C4 | C3 | C2 | N1 | 13.0° | 1.1° |
| C3 | C4 | O2 | H7 | 120.2° | 121.2° |
| C3 | C4 | O2 | H8 | 120.2° | 121.2° |
| C3 | C4 | O2 | C5 | 48.1° | 47.1° |
| C4 | C3 | C12 | H4 | 0.1° | 95.7° |
| C4 | C3 | C12 | H5 | 120.1° | 24.3° |
| C4 | C3 | C12 | H6 | 119.9° | 144.4° |
| C3 | C4 | H7 | H8 | 119.4° | 117.7° |
| C2 | N1 | C1 | C5 | 157.1° | 175.0° |
| C2 | N1 | C1 | O1 | 22.3° | 17.5° |
| C2 | N1 | C5 | O2 | 40.1° | 47.2° |
| C2 | N1 | C1 | C6 | 155.6° | 162.3° |
| C2 | N1 | C5 | C6 | 159.0° | 163.3° |
| C2 | N1 | C5 | H9 | 88.3° | 81.6° |
| C4 | O2 | C5 | N1 | 6.6° | 58.8° |
| C4 | O2 | C5 | C6 | 90.0° | 147.9° |
| O2 | C4 | H7 | H8 | 119.4° | 117.6° |
| C4 | O2 | C5 | H9 | 134.5° | 70.9° |
| N1 | C1 | O1 | C6 | 177.0° | 179.7° |
| C1 | N1 | C5 | O2 | 120.3° | 128.8° |
| C1 | N1 | C5 | C6 | 1.5° | 12.7° |
| N1 | C1 | C6 | N2 | 119.9° | 102.7° |
| N1 | C1 | C6 | O3 | 113.3° | 127.4° |
| C1 | N1 | C5 | H9 | 111.2° | 102.4° |
| C5 | N1 | C1 | O1 | 179.4° | 167.6° |
| N1 | C5 | O2 | C6 | 96.6° | 89.1° |
| N1 | C5 | O2 | H9 | 127.9° | 129.7° |
| N1 | C5 | C6 | H9 | 114.1° | 116.0° |
| N1 | C5 | C6 | N2 | 118.7° | 103.9° |
| N1 | C5 | C6 | O3 | 112.3° | 126.1° |
| O1 | C1 | C6 | C5 | 179.2° | 167.9° |
| O1 | C1 | C6 | N2 | 57.9° | 77.1° |
| O1 | C1 | C6 | O3 | 68.9° | 52.8° |
| O6 | C11 | O5 | C9 | 179.7° | 180.0° |
| O6 | C11 | C9 | C8 | 62.0° | 0.1° |
| O6 | C11 | C9 | C10 | 60.4° | 120.0° |
| O6 | C11 | C9 | H13 | 178.4° | 119.9° |
| O6 | C11 | O5 | H15 | 0.0° | 0.0° |
| O2 | C5 | C6 | C1 | 110.7° | 114.0° |
| O2 | C5 | C6 | H9 | 136.5° | 141.0° |
| O2 | C5 | C6 | N2 | 9.3° | 1.0° |
| O2 | C5 | C6 | O3 | 138.3° | 130.9° |
| C5 | O2 | C4 | H7 | 72.1° | 168.3° |
| C5 | O2 | C4 | H8 | 168.3° | 74.2° |
| C1 | C6 | C5 | N2 | 120.0° | 115.0° |
| C1 | C6 | C5 | O3 | 111.0° | 115.1° |
| C1 | C6 | N2 | O3 | 127.9° | 130.2° |
| C1 | C6 | N2 | C8 | 171.1° | 40.5° |
| C1 | C6 | O3 | C7 | 69.4° | 84.5° |
| C1 | C6 | C5 | H9 | 112.8° | 104.9° |
| C1 | C6 | N2 | H14 | 8.9° | 139.6° |
| C5 | C6 | N2 | O3 | 130.4° | 130.2° |
| C5 | C6 | N2 | C8 | 69.4° | 59.1° |
| C5 | C6 | O3 | C7 | 163.2° | 175.9° |
| C5 | C6 | N2 | H14 | 110.6° | 120.9° |
| O5 | C11 | C9 | C8 | 118.3° | 180.0° |
| O5 | C11 | C9 | C10 | 119.3° | 60.0° |
| O5 | C11 | C9 | H13 | 1.3° | 60.0° |
| C11 | C9 | C8 | N2 | 58.2° | 180.0° |
| C11 | C9 | C8 | C10 | 122.0° | 119.9° |
| C11 | C9 | C8 | H13 | 119.5° | 120.0° |
| C11 | C9 | C8 | O4 | 122.9° | 0.0° |
| C11 | C9 | C10 | H13 | 117.9° | 120.0° |
| C11 | C9 | C10 | H1 | 180.0° | 180.0° |
| C11 | C9 | C10 | H2 | 60.0° | 59.9° |
| C11 | C9 | C10 | H3 | 60.0° | 60.0° |
| C9 | C11 | O5 | H15 | 179.6° | 180.0° |
| C6 | N2 | C8 | H14 | 180.0° | 180.0° |
| C6 | N2 | C8 | C9 | 173.4° | 180.0° |
| C6 | N2 | C8 | O4 | 5.4° | 0.0° |
| N2 | C6 | O3 | C7 | 62.4° | 45.7° |
| N2 | C6 | C5 | H9 | 127.2° | 140.1° |
| O3 | C6 | N2 | C8 | 61.1° | 170.7° |
| O3 | C6 | C5 | H9 | 1.8° | 10.2° |
| C6 | O3 | C7 | H10 | 180.0° | 180.0° |
| C6 | O3 | C7 | H11 | 60.0° | 59.9° |
| C6 | O3 | C7 | H12 | 60.0° | 60.0° |
| O3 | C6 | N2 | H14 | 119.0° | 9.4° |
| N2 | C8 | C9 | O4 | 178.9° | 180.0° |
| N2 | C8 | C9 | C10 | 63.8° | 60.1° |
| N2 | C8 | C9 | H13 | 177.7° | 60.0° |
| C8 | C9 | C10 | H13 | 118.4° | 120.1° |
| C8 | C9 | C10 | H1 | 56.4° | 60.0° |
| C8 | C9 | C10 | H2 | 63.6° | 60.0° |
| C8 | C9 | C10 | H3 | 176.3° | 180.0° |
| C9 | C8 | N2 | H14 | 6.6° | 0.0° |
| O4 | C8 | C9 | C10 | 115.1° | 120.0° |
| O4 | C8 | C9 | H13 | 3.4° | 119.9° |
| O4 | C8 | N2 | H14 | 174.5° | 180.0° |
| C9 | C10 | H1 | H2 | 120.0° | 120.0° |
| C9 | C10 | H1 | H3 | 120.0° | 120.0° |
| C9 | C10 | H2 | H3 | 120.0° | 120.0° |
| O3 | C7 | H10 | H11 | 120.0° | 120.0° |
| O3 | C7 | H10 | H12 | 120.0° | 120.0° |
| O3 | C7 | H11 | H12 | 120.0° | 119.9° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H1 | C10 | C9 | H13 | 62.1° | 60.0° |
| H2 | C10 | C9 | H13 | 177.9° | 180.0° |
| H3 | C10 | C9 | H13 | 57.9° | 60.0° |
| H4 | C12 | H5 | H6 | 120.0° | 120.0° |
| H10 | C7 | H11 | H12 | 120.0° | 120.0° |
