70W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C6 | doub | 1.22Å | 1.23Å | |
| C9 | N8 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C6 | N8 | sing | 1.35Å | 1.35Å | |
| C6 | O5 | sing | 1.35Å | 1.48Å | |
| C4 | C1 | sing | 1.53Å | 1.55Å | |
| N8 | C13 | sing | 1.47Å | 1.48Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| O5 | C1 | sing | 1.45Å | 1.45Å | |
| C11 | N14 | sing | 1.47Å | 1.49Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C1 | C3 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| N14 | H19 | sing | 1.01Å | 1.00Å | |
| N14 | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C6 | N8 | 121.4° | 120.0° |
| O7 | C6 | O5 | 117.8° | 120.0° |
| N8 | C9 | C10 | 114.8° | 108.7° |
| C9 | N8 | C6 | 119.1° | 120.6° |
| C9 | N8 | C13 | 119.8° | 118.8° |
| N8 | C9 | H10 | 108.1° | 109.6° |
| N8 | C9 | H11 | 108.1° | 109.6° |
| C9 | C10 | C11 | 112.4° | 109.3° |
| C10 | C9 | H10 | 108.1° | 109.6° |
| C10 | C9 | H11 | 108.1° | 109.6° |
| C9 | C10 | H12 | 108.7° | 109.5° |
| C9 | C10 | H13 | 108.7° | 109.5° |
| N8 | C6 | O5 | 120.8° | 120.0° |
| C6 | N8 | C13 | 121.0° | 120.6° |
| C6 | O5 | C1 | 128.1° | 117.0° |
| C4 | C1 | O5 | 109.3° | 109.5° |
| C4 | C1 | C3 | 112.2° | 109.5° |
| C4 | C1 | C2 | 111.1° | 109.5° |
| C1 | C4 | H7 | 109.5° | 109.5° |
| C1 | C4 | H8 | 109.5° | 109.4° |
| C1 | C4 | H9 | 109.5° | 109.5° |
| N8 | C13 | C12 | 112.6° | 108.8° |
| N8 | C13 | H17 | 108.7° | 109.6° |
| N8 | C13 | H18 | 108.7° | 109.7° |
| C10 | C11 | N14 | 112.8° | 109.5° |
| C10 | C11 | C12 | 104.7° | 109.6° |
| C11 | C10 | H12 | 108.8° | 109.5° |
| C11 | C10 | H13 | 108.7° | 109.5° |
| C10 | C11 | H14 | 108.6° | 109.5° |
| O5 | C1 | C3 | 103.5° | 109.4° |
| O5 | C1 | C2 | 110.4° | 109.4° |
| N14 | C11 | C12 | 112.8° | 109.5° |
| N14 | C11 | H14 | 109.0° | 109.4° |
| C11 | N14 | H19 | 109.5° | 111.0° |
| C11 | N14 | H20 | 109.5° | 110.9° |
| C11 | C12 | C13 | 109.9° | 109.3° |
| C12 | C11 | H14 | 108.7° | 109.4° |
| C11 | C12 | H15 | 109.4° | 109.4° |
| C11 | C12 | H16 | 109.4° | 109.6° |
| C3 | C1 | C2 | 110.0° | 109.5° |
| C1 | C3 | H4 | 109.5° | 109.4° |
| C1 | C3 | H5 | 109.5° | 109.5° |
| C1 | C3 | H6 | 109.5° | 109.5° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.4° | 109.5° |
| C13 | C12 | H15 | 109.4° | 109.5° |
| C13 | C12 | H16 | 109.4° | 109.5° |
| C12 | C13 | H17 | 108.7° | 109.6° |
| C12 | C13 | H18 | 108.7° | 109.6° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H7 | C4 | H8 | 109.4° | 109.5° |
| H7 | C4 | H9 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.7° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.4° | 109.6° |
| H19 | N14 | H20 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C6 | N8 | C9 | 17.3° | 0.0° |
| O7 | C6 | N8 | O5 | 178.0° | 180.0° |
| O7 | C6 | N8 | C13 | 159.6° | 180.0° |
| O7 | C6 | O5 | C1 | 79.0° | 0.0° |
| N8 | C9 | C10 | H10 | 120.8° | 119.8° |
| N8 | C9 | C10 | H11 | 120.8° | 119.8° |
| C9 | N8 | C6 | C13 | 176.9° | 180.0° |
| C9 | N8 | C6 | O5 | 164.7° | 180.0° |
| N8 | C9 | C10 | C11 | 41.9° | 54.6° |
| C9 | N8 | C13 | C12 | 32.4° | 53.6° |
| N8 | C9 | H10 | H11 | 117.6° | 120.4° |
| N8 | C9 | C10 | H12 | 78.6° | 65.4° |
| N8 | C9 | C10 | H13 | 162.3° | 174.6° |
| C9 | N8 | C13 | H17 | 88.0° | 173.4° |
| C9 | N8 | C13 | H18 | 152.9° | 66.2° |
| C10 | C9 | N8 | C6 | 156.6° | 126.4° |
| C10 | C9 | N8 | C13 | 26.4° | 53.6° |
| C9 | C10 | C11 | H12 | 120.5° | 120.0° |
| C9 | C10 | C11 | H13 | 120.4° | 120.0° |
| C9 | C10 | C11 | N14 | 174.8° | 178.6° |
| C9 | C10 | C11 | C12 | 62.1° | 61.4° |
| C10 | C9 | H10 | H11 | 117.5° | 120.4° |
| C9 | C10 | H12 | H13 | 118.7° | 120.0° |
| C9 | C10 | C11 | H14 | 53.9° | 58.7° |
| N8 | C6 | O5 | C1 | 102.9° | 180.0° |
| C6 | N8 | C13 | C12 | 150.7° | 126.4° |
| C6 | N8 | C9 | H10 | 35.9° | 113.9° |
| C6 | N8 | C9 | H11 | 82.6° | 6.6° |
| C6 | N8 | C13 | H17 | 88.8° | 6.5° |
| C6 | N8 | C13 | H18 | 30.2° | 113.8° |
| C6 | O5 | C1 | C4 | 59.7° | 60.0° |
| O5 | C6 | N8 | C13 | 18.4° | 0.0° |
| C6 | O5 | C1 | C3 | 179.4° | 60.1° |
| C6 | O5 | C1 | C2 | 62.9° | 180.0° |
| C4 | C1 | O5 | C3 | 119.7° | 120.0° |
| C4 | C1 | O5 | C2 | 122.5° | 120.0° |
| C4 | C1 | C3 | C2 | 124.3° | 120.0° |
| C4 | C1 | C2 | H1 | 180.0° | 180.0° |
| C4 | C1 | C2 | H2 | 60.0° | 60.0° |
| C4 | C1 | C2 | H3 | 60.0° | 60.0° |
| C4 | C1 | C3 | H4 | 180.0° | 60.0° |
| C4 | C1 | C3 | H5 | 60.0° | 60.0° |
| C4 | C1 | C3 | H6 | 60.0° | 180.0° |
| C1 | C4 | H7 | H8 | 120.0° | 120.0° |
| C1 | C4 | H7 | H9 | 120.0° | 120.0° |
| C1 | C4 | H8 | H9 | 120.0° | 120.0° |
| N8 | C13 | C12 | C11 | 54.1° | 54.6° |
| N8 | C13 | C12 | H17 | 120.5° | 119.8° |
| N8 | C13 | C12 | H18 | 120.5° | 119.9° |
| C13 | N8 | C9 | H10 | 147.2° | 66.2° |
| C13 | N8 | C9 | H11 | 94.3° | 173.4° |
| N8 | C13 | C12 | H15 | 66.0° | 65.3° |
| N8 | C13 | C12 | H16 | 174.1° | 174.6° |
| N8 | C13 | H17 | H18 | 118.6° | 120.4° |
| C10 | C11 | N14 | C12 | 118.4° | 120.1° |
| C10 | C11 | N14 | H14 | 120.8° | 120.0° |
| C10 | C11 | C12 | H14 | 116.0° | 120.1° |
| C10 | C11 | C12 | C13 | 68.4° | 61.3° |
| C11 | C10 | C9 | H10 | 162.6° | 65.1° |
| C11 | C10 | C9 | H11 | 78.9° | 174.4° |
| C11 | C10 | H12 | H13 | 118.7° | 120.1° |
| C10 | C11 | C12 | H15 | 51.7° | 58.6° |
| C10 | C11 | C12 | H16 | 171.5° | 178.7° |
| C10 | C11 | N14 | H19 | 180.0° | 180.0° |
| C10 | C11 | N14 | H20 | 60.0° | 56.1° |
| O5 | C1 | C3 | C2 | 118.0° | 119.9° |
| O5 | C1 | C2 | H1 | 58.5° | 59.9° |
| O5 | C1 | C2 | H2 | 178.5° | 60.0° |
| O5 | C1 | C2 | H3 | 61.5° | 180.0° |
| O5 | C1 | C3 | H4 | 62.2° | 180.0° |
| O5 | C1 | C3 | H5 | 57.8° | 60.0° |
| O5 | C1 | C3 | H6 | 177.7° | 60.0° |
| O5 | C1 | C4 | H7 | 180.0° | 180.0° |
| O5 | C1 | C4 | H8 | 60.0° | 60.0° |
| O5 | C1 | C4 | H9 | 60.0° | 60.0° |
| N14 | C11 | C12 | H14 | 121.0° | 119.9° |
| N14 | C11 | C12 | C13 | 168.5° | 178.6° |
| N14 | C11 | C10 | H12 | 64.7° | 61.5° |
| N14 | C11 | C10 | H13 | 54.4° | 58.6° |
| N14 | C11 | C12 | H15 | 71.4° | 61.5° |
| N14 | C11 | C12 | H16 | 48.5° | 58.6° |
| C11 | N14 | H19 | H20 | 120.0° | 123.9° |
| C11 | C12 | C13 | H15 | 120.1° | 119.9° |
| C11 | C12 | C13 | H16 | 120.0° | 120.0° |
| C12 | C11 | C10 | H12 | 58.3° | 58.6° |
| C12 | C11 | C10 | H13 | 177.4° | 178.7° |
| C11 | C12 | H15 | H16 | 119.8° | 120.1° |
| C11 | C12 | C13 | H17 | 66.4° | 174.4° |
| C11 | C12 | C13 | H18 | 174.5° | 65.3° |
| C12 | C11 | N14 | H19 | 61.6° | 59.8° |
| C12 | C11 | N14 | H20 | 58.5° | 64.1° |
| C3 | C1 | C2 | H1 | 55.1° | 60.0° |
| C3 | C1 | C2 | H2 | 64.9° | 180.0° |
| C3 | C1 | C2 | H3 | 175.1° | 60.1° |
| C1 | C3 | H4 | H5 | 120.0° | 120.0° |
| C1 | C3 | H4 | H6 | 120.0° | 120.1° |
| C1 | C3 | H5 | H6 | 120.0° | 120.1° |
| C3 | C1 | C4 | H7 | 65.7° | 60.0° |
| C3 | C1 | C4 | H8 | 54.2° | 180.0° |
| C3 | C1 | C4 | H9 | 174.2° | 60.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | C3 | H4 | 55.7° | 60.0° |
| C2 | C1 | C3 | H5 | 175.7° | 180.0° |
| C2 | C1 | C3 | H6 | 64.3° | 60.0° |
| C2 | C1 | C4 | H7 | 57.9° | 60.0° |
| C2 | C1 | C4 | H8 | 177.9° | 60.0° |
| C2 | C1 | C4 | H9 | 62.1° | 180.0° |
| C13 | C12 | C11 | H14 | 47.6° | 58.8° |
| C13 | C12 | H15 | H16 | 119.8° | 120.1° |
| C12 | C13 | H17 | H18 | 118.6° | 120.3° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H7 | C4 | H8 | H9 | 120.0° | 120.0° |
| H10 | C9 | C10 | H12 | 42.2° | 174.9° |
| H10 | C9 | C10 | H13 | 77.0° | 54.8° |
| H11 | C9 | C10 | H12 | 160.6° | 54.4° |
| H11 | C9 | C10 | H13 | 41.5° | 65.6° |
| H12 | C10 | C11 | H14 | 174.3° | 178.6° |
| H13 | C10 | C11 | H14 | 66.6° | 61.3° |
| H14 | C11 | C12 | H15 | 167.6° | 178.6° |
| H14 | C11 | C12 | H16 | 72.5° | 61.3° |
| H14 | C11 | N14 | H19 | 59.2° | 60.0° |
| H14 | C11 | N14 | H20 | 179.2° | 176.1° |
| H15 | C12 | C13 | H17 | 173.5° | 54.5° |
| H15 | C12 | C13 | H18 | 54.5° | 174.8° |
| H16 | C12 | C13 | H17 | 53.6° | 65.6° |
| H16 | C12 | C13 | H18 | 65.4° | 54.7° |
