W44
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| O | C14 | sing | 1.43Å | 1.43Å | |
| N1 | C4 | sing | 1.46Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.54Å | 1.54Å | |
| C4 | C5 | sing | 1.52Å | 1.53Å | |
| C14 | C2 | sing | 1.54Å | 1.54Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C1 | C6 | doub | 1.35Å | 1.36Å | Aromatic |
| C1 | N | sing | 1.37Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.45Å | 1.43Å | Aromatic |
| N | C | sing | 1.46Å | 1.46Å | |
| N | C12 | sing | 1.37Å | 1.39Å | Aromatic |
| C7 | C12 | doub | 1.42Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| O | H10 | sing | 0.97Å | 0.95Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C13 | C14 | 113.1° | 109.6° |
| C13 | N1 | C4 | 116.5° | 113.1° |
| C13 | N1 | H1 | 107.7° | 111.0° |
| N1 | C13 | H8 | 108.5° | 109.5° |
| N1 | C13 | H9 | 108.6° | 109.5° |
| C13 | C14 | O | 105.9° | 109.8° |
| C13 | C14 | C2 | 112.8° | 107.7° |
| C14 | C13 | H8 | 108.6° | 109.4° |
| C14 | C13 | H9 | 108.6° | 109.4° |
| C13 | C14 | H11 | 109.3° | 109.8° |
| O | C14 | C2 | 109.0° | 109.8° |
| C14 | O | H10 | 109.5° | 113.9° |
| O | C14 | H11 | 110.6° | 109.9° |
| N1 | C4 | C3 | 111.6° | 111.4° |
| N1 | C4 | C5 | 111.0° | 112.0° |
| C4 | N1 | H1 | 107.7° | 111.0° |
| N1 | C4 | H3 | 108.7° | 107.7° |
| C4 | C3 | C2 | 108.5° | 109.1° |
| C3 | C4 | C5 | 109.7° | 110.6° |
| C3 | C4 | H3 | 107.9° | 107.1° |
| C4 | C3 | H13 | 109.7° | 109.5° |
| C4 | C3 | H14 | 109.7° | 109.5° |
| C3 | C2 | C14 | 110.8° | 107.4° |
| C3 | C2 | C1 | 106.7° | 107.4° |
| C3 | C2 | H12 | 110.6° | 112.1° |
| C2 | C3 | H13 | 109.7° | 109.5° |
| C2 | C3 | H14 | 109.7° | 109.6° |
| C4 | C5 | C6 | 109.9° | 109.8° |
| C5 | C4 | H3 | 107.9° | 107.8° |
| C4 | C5 | H4 | 109.3° | 109.5° |
| C4 | C5 | H5 | 109.3° | 109.4° |
| C14 | C2 | C1 | 106.9° | 107.0° |
| C2 | C14 | H11 | 109.1° | 109.8° |
| C14 | C2 | H12 | 110.6° | 111.4° |
| C2 | C1 | C6 | 125.1° | 123.3° |
| C2 | C1 | N | 124.8° | 126.7° |
| C1 | C2 | H12 | 111.2° | 111.3° |
| C5 | C6 | C1 | 121.9° | 124.6° |
| C5 | C6 | C7 | 130.7° | 128.4° |
| C6 | C5 | H4 | 109.4° | 109.4° |
| C6 | C5 | H5 | 109.4° | 109.4° |
| C6 | C1 | N | 109.9° | 110.0° |
| C1 | C6 | C7 | 107.3° | 106.9° |
| C1 | N | C | 127.2° | 125.1° |
| C1 | N | C12 | 107.7° | 109.7° |
| C6 | C7 | C12 | 107.0° | 106.1° |
| C6 | C7 | C8 | 134.0° | 132.7° |
| C | N | C12 | 124.4° | 125.1° |
| N | C | H15 | 109.5° | 109.5° |
| N | C | H16 | 109.4° | 109.5° |
| N | C | H17 | 109.5° | 109.5° |
| N | C12 | C7 | 108.1° | 107.3° |
| N | C12 | C11 | 130.2° | 132.1° |
| C12 | C7 | C8 | 118.9° | 121.3° |
| C7 | C12 | C11 | 121.7° | 120.6° |
| C7 | C8 | C9 | 119.5° | 116.9° |
| C7 | C8 | H6 | 120.3° | 121.6° |
| C12 | C11 | C10 | 118.3° | 116.9° |
| C12 | C11 | H18 | 120.8° | 121.6° |
| C8 | C9 | C10 | 120.8° | 122.1° |
| C9 | C8 | H6 | 120.2° | 121.5° |
| C8 | C9 | H19 | 119.6° | 119.0° |
| C11 | C10 | C9 | 120.8° | 122.2° |
| C11 | C10 | H7 | 119.6° | 118.9° |
| C10 | C11 | H18 | 120.9° | 121.5° |
| C9 | C10 | H7 | 119.6° | 118.9° |
| C10 | C9 | H19 | 119.6° | 119.0° |
| H4 | C5 | H5 | 109.5° | 109.4° |
| H8 | C13 | H9 | 109.5° | 109.4° |
| H13 | C3 | H14 | 109.5° | 109.6° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.4° | 109.4° |
| H16 | C | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C13 | C14 | H8 | 120.5° | 120.1° |
| N1 | C13 | C14 | H9 | 120.6° | 120.1° |
| N1 | C13 | C14 | O | 160.0° | 58.1° |
| C13 | N1 | C4 | H1 | 121.0° | 125.6° |
| C13 | N1 | C4 | C3 | 1.0° | 56.0° |
| C13 | N1 | C4 | C5 | 123.7° | 68.5° |
| N1 | C13 | C14 | C2 | 40.8° | 61.4° |
| C13 | N1 | C4 | H3 | 117.8° | 173.1° |
| N1 | C13 | H8 | H9 | 118.3° | 120.0° |
| N1 | C13 | C14 | H11 | 80.8° | 179.0° |
| C13 | C14 | O | C2 | 121.7° | 118.2° |
| C13 | C14 | O | H11 | 118.3° | 120.9° |
| C14 | C13 | N1 | C4 | 49.9° | 58.4° |
| C13 | C14 | C2 | C3 | 13.5° | 62.8° |
| C13 | C14 | C2 | H11 | 121.7° | 119.5° |
| C13 | C14 | C2 | C1 | 102.4° | 52.3° |
| C14 | C13 | N1 | H1 | 71.2° | 176.1° |
| C14 | C13 | H8 | H9 | 118.4° | 119.8° |
| C13 | C14 | O | H10 | 180.0° | 60.0° |
| C13 | C14 | C2 | H12 | 136.5° | 174.1° |
| O | C14 | C2 | C3 | 103.9° | 56.7° |
| O | C14 | C2 | H11 | 120.9° | 120.9° |
| O | C14 | C2 | C1 | 140.3° | 171.8° |
| O | C14 | C13 | H8 | 39.5° | 62.0° |
| O | C14 | C13 | H9 | 79.5° | 178.2° |
| O | C14 | C2 | H12 | 19.1° | 66.3° |
| N1 | C4 | C3 | C5 | 123.4° | 125.3° |
| N1 | C4 | C3 | H3 | 119.3° | 117.5° |
| N1 | C4 | C3 | C2 | 53.7° | 56.5° |
| N1 | C4 | C5 | H3 | 119.0° | 118.3° |
| N1 | C4 | C5 | C6 | 74.5° | 81.2° |
| N1 | C4 | C5 | H4 | 45.6° | 38.9° |
| N1 | C4 | C5 | H5 | 165.4° | 158.8° |
| C4 | N1 | C13 | H8 | 70.7° | 178.4° |
| C4 | N1 | C13 | H9 | 170.4° | 61.7° |
| N1 | C4 | C3 | H13 | 173.6° | 176.3° |
| N1 | C4 | C3 | H14 | 66.1° | 63.4° |
| C4 | C3 | C2 | H13 | 119.8° | 119.9° |
| C4 | C3 | C2 | H14 | 119.8° | 119.9° |
| C3 | C4 | C5 | H3 | 117.3° | 116.7° |
| C4 | C3 | C2 | C14 | 60.8° | 60.3° |
| C4 | C3 | C2 | C1 | 55.1° | 54.5° |
| C3 | C4 | C5 | C6 | 49.2° | 43.8° |
| C3 | C4 | N1 | H1 | 120.0° | 178.5° |
| C3 | C4 | C5 | H4 | 169.3° | 163.9° |
| C3 | C4 | C5 | H5 | 70.8° | 76.3° |
| C4 | C3 | C2 | H12 | 176.2° | 177.1° |
| C4 | C3 | H13 | H14 | 120.5° | 120.2° |
| C2 | C3 | C4 | C5 | 69.6° | 68.8° |
| C3 | C2 | C14 | C1 | 115.8° | 115.1° |
| C3 | C2 | C14 | H12 | 123.0° | 123.1° |
| C3 | C2 | C1 | H12 | 120.7° | 123.1° |
| C3 | C2 | C1 | C6 | 28.6° | 22.4° |
| C3 | C2 | C1 | N | 158.2° | 157.6° |
| C2 | C3 | C4 | H3 | 173.0° | 174.0° |
| C3 | C2 | C14 | H11 | 135.2° | 177.6° |
| C2 | C3 | H13 | H14 | 120.4° | 120.2° |
| C4 | C5 | C6 | H4 | 120.1° | 120.1° |
| C4 | C5 | C6 | H5 | 120.0° | 120.1° |
| C4 | C5 | C6 | C1 | 21.3° | 10.9° |
| C4 | C5 | C6 | C7 | 162.6° | 169.1° |
| C5 | C4 | N1 | H1 | 2.6° | 57.0° |
| C4 | C5 | H4 | H5 | 119.8° | 119.9° |
| C5 | C4 | C3 | H13 | 50.2° | 51.1° |
| C5 | C4 | C3 | H14 | 170.5° | 171.3° |
| C14 | C2 | C1 | H12 | 120.8° | 121.9° |
| C14 | C2 | C1 | C6 | 90.0° | 92.6° |
| C14 | C2 | C1 | N | 83.3° | 87.4° |
| C2 | C14 | C13 | H8 | 79.7° | 178.5° |
| C2 | C14 | C13 | H9 | 161.4° | 58.7° |
| C2 | C14 | O | H10 | 58.3° | 178.3° |
| C14 | C2 | C3 | H13 | 179.3° | 179.9° |
| C14 | C2 | C3 | H14 | 59.0° | 59.6° |
| C2 | C1 | C6 | C5 | 12.0° | 0.5° |
| C2 | C1 | C6 | N | 174.1° | 180.0° |
| C2 | C1 | C6 | C7 | 171.1° | 179.5° |
| C2 | C1 | N | C | 19.4° | 0.4° |
| C2 | C1 | N | C12 | 170.0° | 179.6° |
| C1 | C2 | C14 | H11 | 19.3° | 67.3° |
| C1 | C2 | C3 | H13 | 64.7° | 65.3° |
| C1 | C2 | C3 | H14 | 175.0° | 174.4° |
| C5 | C6 | C1 | C7 | 176.9° | 180.0° |
| C5 | C6 | C1 | N | 173.9° | 179.5° |
| C5 | C6 | C7 | C12 | 175.7° | 179.7° |
| C5 | C6 | C7 | C8 | 5.5° | 0.4° |
| C6 | C5 | C4 | H3 | 166.5° | 160.5° |
| C6 | C5 | H4 | H5 | 119.8° | 119.8° |
| C6 | C1 | N | C | 166.4° | 179.5° |
| C6 | C1 | N | C12 | 4.1° | 0.5° |
| C1 | C6 | C7 | C12 | 0.7° | 0.3° |
| C1 | C6 | C7 | C8 | 178.0° | 179.6° |
| C1 | C6 | C5 | H4 | 141.4° | 131.0° |
| C1 | C6 | C5 | H5 | 98.7° | 109.3° |
| C6 | C1 | C2 | H12 | 149.2° | 145.5° |
| N | C1 | C6 | C7 | 3.0° | 0.5° |
| C1 | N | C | C12 | 169.1° | 180.0° |
| C1 | N | C12 | C7 | 3.6° | 0.2° |
| C1 | N | C12 | C11 | 175.6° | 179.7° |
| N | C1 | C2 | H12 | 37.5° | 34.5° |
| C1 | N | C | H15 | 180.0° | 90.0° |
| C1 | N | C | H16 | 60.0° | 150.0° |
| C1 | N | C | H17 | 60.0° | 30.0° |
| C6 | C7 | C12 | N | 1.8° | 0.1° |
| C6 | C7 | C12 | C8 | 178.9° | 179.9° |
| C6 | C7 | C12 | C11 | 177.5° | 180.0° |
| C6 | C7 | C8 | C9 | 177.1° | 180.0° |
| C7 | C6 | C5 | H4 | 42.6° | 49.0° |
| C7 | C6 | C5 | H5 | 77.3° | 70.8° |
| C6 | C7 | C8 | H6 | 2.9° | 0.0° |
| C | N | C12 | C7 | 167.3° | 179.8° |
| C | N | C12 | C11 | 13.5° | 0.3° |
| N | C | H15 | H16 | 120.0° | 120.1° |
| N | C | H15 | H17 | 120.0° | 120.0° |
| N | C | H16 | H17 | 120.0° | 120.0° |
| N | C12 | C7 | C11 | 179.3° | 180.0° |
| N | C12 | C7 | C8 | 179.3° | 179.9° |
| N | C12 | C11 | C10 | 179.6° | 179.9° |
| C12 | N | C | H15 | 10.9° | 90.0° |
| C12 | N | C | H16 | 109.1° | 30.0° |
| C12 | N | C | H17 | 130.9° | 150.1° |
| N | C12 | C11 | H18 | 0.4° | 0.0° |
| C12 | C7 | C8 | C9 | 1.4° | 0.1° |
| C7 | C12 | C11 | C10 | 0.5° | 0.1° |
| C12 | C7 | C8 | H6 | 178.5° | 179.9° |
| C7 | C12 | C11 | H18 | 179.5° | 180.0° |
| C8 | C7 | C12 | C11 | 1.4° | 0.1° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.5° | 0.0° |
| C7 | C8 | C9 | H19 | 179.4° | 179.9° |
| C12 | C11 | C10 | H18 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.5° | 0.0° |
| C12 | C11 | C10 | H7 | 179.5° | 180.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C8 | C9 | C10 | H19 | 180.0° | 180.0° |
| C8 | C9 | C10 | H7 | 179.5° | 180.0° |
| C11 | C10 | C9 | H7 | 180.0° | 180.0° |
| C11 | C10 | C9 | H19 | 179.6° | 180.0° |
| C10 | C9 | C8 | H6 | 179.5° | 180.0° |
| C9 | C10 | C11 | H18 | 179.5° | 180.0° |
| H1 | N1 | C4 | H3 | 121.2° | 61.3° |
| H1 | N1 | C13 | H8 | 168.3° | 56.0° |
| H1 | N1 | C13 | H9 | 49.4° | 63.9° |
| H3 | C4 | C5 | H4 | 73.4° | 79.4° |
| H3 | C4 | C5 | H5 | 46.4° | 40.4° |
| H3 | C4 | C3 | H13 | 67.1° | 66.1° |
| H3 | C4 | C3 | H14 | 53.2° | 54.1° |
| H6 | C8 | C9 | H19 | 0.6° | 0.0° |
| H7 | C10 | C11 | H18 | 0.5° | 0.1° |
| H7 | C10 | C9 | H19 | 0.4° | 0.0° |
| H8 | C13 | C14 | H11 | 158.7° | 58.9° |
| H9 | C13 | C14 | H11 | 39.8° | 60.9° |
| H10 | O | C14 | H11 | 61.7° | 60.8° |
| H11 | C14 | C2 | H12 | 101.8° | 54.6° |
| H12 | C2 | C3 | H13 | 56.3° | 57.3° |
| H12 | C2 | C3 | H14 | 64.0° | 63.0° |
| H15 | C | H16 | H17 | 120.0° | 119.9° |
