M5E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.43Å | 1.42Å | |
| N07 | C06 | sing | 1.49Å | 1.34Å | |
| N07 | C03 | sing | 1.49Å | 1.54Å | |
| C06 | C05 | sing | 1.54Å | 1.62Å | |
| C02 | C03 | sing | 1.53Å | 1.45Å | |
| C02 | C08 | sing | 1.51Å | 1.58Å | |
| C03 | C04 | sing | 1.54Å | 1.56Å | |
| C13 | C08 | doub | 1.38Å | 1.45Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.36Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C05 | C04 | sing | 1.54Å | 1.32Å | |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.44Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| N07 | H14 | sing | 1.01Å | 1.00Å | |
| O01 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 108.5° | 109.5° |
| O01 | C02 | C08 | 109.1° | 109.5° |
| O01 | C02 | H3 | 111.0° | 109.5° |
| C02 | O01 | H16 | 109.5° | 114.0° |
| C06 | N07 | C03 | 107.7° | 104.2° |
| N07 | C06 | C05 | 106.1° | 104.6° |
| N07 | C06 | H9 | 110.3° | 110.4° |
| N07 | C06 | H10 | 110.3° | 110.5° |
| C06 | N07 | H14 | 109.9° | 111.0° |
| N07 | C03 | C02 | 109.0° | 110.4° |
| N07 | C03 | C04 | 101.3° | 104.6° |
| N07 | C03 | H4 | 109.5° | 110.5° |
| C03 | N07 | H14 | 109.9° | 111.0° |
| C06 | C05 | C04 | 106.2° | 105.1° |
| C06 | C05 | H7 | 110.3° | 110.3° |
| C06 | C05 | H8 | 110.3° | 110.3° |
| C05 | C06 | H9 | 110.3° | 110.4° |
| C05 | C06 | H10 | 110.3° | 110.4° |
| C03 | C02 | C08 | 108.9° | 109.5° |
| C02 | C03 | C04 | 116.4° | 110.4° |
| C03 | C02 | H3 | 110.6° | 109.5° |
| C02 | C03 | H4 | 110.8° | 110.4° |
| C02 | C08 | C13 | 118.7° | 120.0° |
| C02 | C08 | C09 | 120.2° | 120.0° |
| C08 | C02 | H3 | 108.8° | 109.4° |
| C03 | C04 | C05 | 103.7° | 105.1° |
| C04 | C03 | H4 | 109.3° | 110.4° |
| C03 | C04 | H5 | 110.9° | 110.3° |
| C03 | C04 | H6 | 110.9° | 110.3° |
| C08 | C13 | C12 | 118.9° | 120.0° |
| C13 | C08 | C09 | 121.1° | 120.0° |
| C08 | C13 | H2 | 120.5° | 120.0° |
| C13 | C12 | C11 | 120.3° | 120.0° |
| C12 | C13 | H2 | 120.5° | 120.0° |
| C13 | C12 | H13 | 119.9° | 120.0° |
| C08 | C09 | C10 | 119.6° | 120.0° |
| C08 | C09 | H11 | 120.2° | 120.0° |
| C12 | C11 | C10 | 120.5° | 120.0° |
| C12 | C11 | H12 | 119.8° | 120.0° |
| C11 | C12 | H13 | 119.9° | 120.0° |
| C05 | C04 | H5 | 110.9° | 110.3° |
| C05 | C04 | H6 | 110.9° | 110.4° |
| C04 | C05 | H7 | 110.3° | 110.3° |
| C04 | C05 | H8 | 110.3° | 110.3° |
| C09 | C10 | C11 | 119.6° | 120.0° |
| C09 | C10 | H1 | 120.2° | 120.0° |
| C10 | C09 | H11 | 120.2° | 120.0° |
| C11 | C10 | H1 | 120.2° | 120.0° |
| C10 | C11 | H12 | 119.8° | 120.0° |
| H5 | C04 | H6 | 109.5° | 110.3° |
| H7 | C05 | H8 | 109.5° | 110.4° |
| H9 | C06 | H10 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | N07 | 63.1° | 55.2° |
| O01 | C02 | C03 | C08 | 118.6° | 120.0° |
| O01 | C02 | C03 | H3 | 121.9° | 120.0° |
| O01 | C02 | C08 | H3 | 121.2° | 120.0° |
| O01 | C02 | C03 | C04 | 176.8° | 60.0° |
| O01 | C02 | C08 | C13 | 60.5° | 140.0° |
| O01 | C02 | C08 | C09 | 120.4° | 40.2° |
| O01 | C02 | C03 | H4 | 57.5° | 177.6° |
| C06 | N07 | C03 | H14 | 119.7° | 119.6° |
| N07 | C06 | C05 | H9 | 119.5° | 118.7° |
| N07 | C06 | C05 | H10 | 119.5° | 118.9° |
| C06 | N07 | C03 | C02 | 150.7° | 158.3° |
| C06 | N07 | C03 | C04 | 27.4° | 39.5° |
| N07 | C06 | C05 | C04 | 17.9° | 23.9° |
| C06 | N07 | C03 | H4 | 87.9° | 79.4° |
| N07 | C06 | C05 | H7 | 101.5° | 95.0° |
| N07 | C06 | C05 | H8 | 137.4° | 142.8° |
| N07 | C06 | H9 | H10 | 121.6° | 122.5° |
| C03 | N07 | C06 | C05 | 8.1° | 39.5° |
| N07 | C03 | C02 | C04 | 113.7° | 115.2° |
| N07 | C03 | C02 | H4 | 120.6° | 122.4° |
| N07 | C03 | C02 | C08 | 178.3° | 64.8° |
| N07 | C03 | C04 | H4 | 115.5° | 118.9° |
| N07 | C03 | C04 | C05 | 38.9° | 23.9° |
| N07 | C03 | C02 | H3 | 58.8° | 175.2° |
| N07 | C03 | C04 | H5 | 80.2° | 95.0° |
| N07 | C03 | C04 | H6 | 158.0° | 142.9° |
| C03 | N07 | C06 | H9 | 111.4° | 158.2° |
| C03 | N07 | C06 | H10 | 127.6° | 79.4° |
| C06 | C05 | C04 | C03 | 34.5° | 0.0° |
| C06 | C05 | C04 | H7 | 119.5° | 118.9° |
| C06 | C05 | C04 | H8 | 119.5° | 118.9° |
| C06 | C05 | C04 | H5 | 84.6° | 118.9° |
| C06 | C05 | C04 | H6 | 153.5° | 118.9° |
| C06 | C05 | H7 | H8 | 121.5° | 122.2° |
| C05 | C06 | H9 | H10 | 121.6° | 122.4° |
| C05 | C06 | N07 | H14 | 111.6° | 80.0° |
| C03 | C02 | C08 | H3 | 120.6° | 120.0° |
| C02 | C03 | C04 | H4 | 126.5° | 122.4° |
| C03 | C02 | C08 | C13 | 57.7° | 100.0° |
| C03 | C02 | C08 | C09 | 121.4° | 79.8° |
| C02 | C03 | C04 | C05 | 156.9° | 142.6° |
| C02 | C03 | C04 | H5 | 37.8° | 23.7° |
| C02 | C03 | C04 | H6 | 84.0° | 98.4° |
| C02 | C03 | N07 | H14 | 31.0° | 38.7° |
| C03 | C02 | O01 | H16 | 180.0° | 60.0° |
| C08 | C02 | C03 | C04 | 64.6° | 180.0° |
| C02 | C08 | C13 | C09 | 179.2° | 179.8° |
| C02 | C08 | C13 | C12 | 179.6° | 180.0° |
| C02 | C08 | C09 | C10 | 179.4° | 179.7° |
| C02 | C08 | C13 | H2 | 0.5° | 0.2° |
| C08 | C02 | C03 | H4 | 61.1° | 57.6° |
| C02 | C08 | C09 | H11 | 0.6° | 0.2° |
| C08 | C02 | O01 | H16 | 61.5° | 60.0° |
| C03 | C04 | C05 | H5 | 119.1° | 118.9° |
| C03 | C04 | C05 | H6 | 119.1° | 118.9° |
| C04 | C03 | C02 | H3 | 54.9° | 60.0° |
| C03 | C04 | H5 | H6 | 122.7° | 122.1° |
| C03 | C04 | C05 | H7 | 85.0° | 118.9° |
| C03 | C04 | C05 | H8 | 153.9° | 118.9° |
| C04 | C03 | N07 | H14 | 92.3° | 80.1° |
| C08 | C13 | C12 | H2 | 180.0° | 179.7° |
| C08 | C13 | C12 | C11 | 0.4° | 0.3° |
| C13 | C08 | C09 | C10 | 0.3° | 0.1° |
| C13 | C08 | C02 | H3 | 178.4° | 20.0° |
| C13 | C08 | C09 | H11 | 179.8° | 180.0° |
| C08 | C13 | C12 | H13 | 179.6° | 179.9° |
| C12 | C13 | C08 | C09 | 0.4° | 0.2° |
| C13 | C12 | C11 | H13 | 180.0° | 179.6° |
| C13 | C12 | C11 | C10 | 0.3° | 0.1° |
| C13 | C12 | C11 | H12 | 179.7° | 180.0° |
| C08 | C09 | C10 | H11 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.2° | 0.3° |
| C08 | C09 | C10 | H1 | 179.9° | 180.0° |
| C09 | C08 | C13 | H2 | 179.6° | 180.0° |
| C09 | C08 | C02 | H3 | 0.8° | 160.2° |
| C12 | C11 | C10 | C09 | 0.2° | 0.2° |
| C12 | C11 | C10 | H12 | 180.0° | 179.9° |
| C12 | C11 | C10 | H1 | 179.9° | 180.0° |
| C11 | C12 | C13 | H2 | 179.6° | 180.0° |
| C05 | C04 | C03 | H4 | 76.6° | 95.0° |
| C05 | C04 | H5 | H6 | 122.7° | 122.2° |
| C04 | C05 | H7 | H8 | 121.5° | 122.2° |
| C04 | C05 | C06 | H9 | 137.4° | 142.6° |
| C04 | C05 | C06 | H10 | 101.5° | 95.0° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | H12 | 179.8° | 179.7° |
| C11 | C10 | C09 | H11 | 179.9° | 179.7° |
| C10 | C11 | C12 | H13 | 179.7° | 179.7° |
| H1 | C10 | C09 | H11 | 0.1° | 0.0° |
| H1 | C10 | C11 | H12 | 0.1° | 0.0° |
| H2 | C13 | C12 | H13 | 0.4° | 0.3° |
| H3 | C02 | C03 | H4 | 179.4° | 62.4° |
| H3 | C02 | O01 | H16 | 58.3° | 180.0° |
| H4 | C03 | C04 | H5 | 164.3° | 146.1° |
| H4 | C03 | C04 | H6 | 42.5° | 24.0° |
| H4 | C03 | N07 | H14 | 152.4° | 161.1° |
| H5 | C04 | C05 | H7 | 155.9° | 0.0° |
| H5 | C04 | C05 | H8 | 34.9° | 122.2° |
| H6 | C04 | C05 | H7 | 34.1° | 122.2° |
| H6 | C04 | C05 | H8 | 87.0° | 0.0° |
| H7 | C05 | C06 | H9 | 18.0° | 23.7° |
| H7 | C05 | C06 | H10 | 139.0° | 146.1° |
| H8 | C05 | C06 | H9 | 103.1° | 98.5° |
| H8 | C05 | C06 | H10 | 17.9° | 23.9° |
| H9 | C06 | N07 | H14 | 128.9° | 38.7° |
| H10 | C06 | N07 | H14 | 7.8° | 161.1° |
| H12 | C11 | C12 | H13 | 0.3° | 0.4° |
