WW3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C14 | sing | 1.52Å | 1.51Å | |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C14 | N13 | sing | 1.47Å | 1.42Å | |
| C18 | C17 | sing | 1.54Å | 1.53Å | |
| N13 | N12 | sing | 1.40Å | 1.34Å | |
| N13 | C16 | sing | 1.41Å | 1.45Å | |
| N11 | N12 | doub | 1.29Å | 1.26Å | |
| N11 | C6 | sing | 1.37Å | 1.41Å | |
| C15 | C17 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | sing | 1.55Å | 1.51Å | |
| C6 | C1 | doub | 1.40Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | S7 | sing | 1.76Å | 1.75Å | |
| N10 | S7 | sing | 1.66Å | 1.61Å | |
| O9 | S7 | doub | 1.42Å | 1.43Å | |
| S7 | O8 | doub | 1.42Å | 1.45Å | |
| N10 | H1 | sing | 0.97Å | 1.00Å | |
| N10 | H2 | sing | 0.97Å | 1.00Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C19 | C18 | 115.6° | 112.1° |
| C19 | C14 | N13 | 110.5° | 106.3° |
| C14 | C19 | H15 | 107.9° | 108.9° |
| C14 | C19 | H16 | 107.9° | 108.9° |
| C19 | C14 | H17 | 109.2° | 110.0° |
| C19 | C14 | H18 | 109.2° | 110.0° |
| C19 | C18 | C17 | 121.8° | 113.1° |
| C19 | C18 | H13 | 106.3° | 108.7° |
| C19 | C18 | H14 | 106.3° | 108.7° |
| C18 | C19 | H15 | 107.9° | 109.0° |
| C18 | C19 | H16 | 107.9° | 108.9° |
| C14 | N13 | N12 | 121.1° | 118.5° |
| C14 | N13 | C16 | 129.1° | 123.0° |
| N13 | C14 | H17 | 109.2° | 110.3° |
| N13 | C14 | H18 | 109.2° | 110.1° |
| C18 | C17 | C15 | 109.7° | 113.7° |
| C18 | C17 | H11 | 109.4° | 108.6° |
| C18 | C17 | H12 | 109.4° | 108.5° |
| C17 | C18 | H13 | 106.3° | 108.8° |
| C17 | C18 | H14 | 106.3° | 108.8° |
| N12 | N13 | C16 | 106.4° | 118.5° |
| N13 | N12 | N11 | 122.2° | 120.0° |
| N13 | C16 | C15 | 125.7° | 110.2° |
| N13 | C16 | H7 | 105.3° | 109.3° |
| N13 | C16 | H8 | 105.3° | 109.4° |
| N12 | N11 | C6 | 115.4° | 120.0° |
| N11 | C6 | C1 | 117.8° | 120.1° |
| N11 | C6 | C5 | 121.3° | 120.2° |
| C17 | C15 | C16 | 101.6° | 108.7° |
| C17 | C15 | H9 | 111.4° | 109.7° |
| C17 | C15 | H10 | 111.4° | 109.6° |
| C15 | C17 | H11 | 109.4° | 108.6° |
| C15 | C17 | H12 | 109.4° | 108.6° |
| C15 | C16 | H7 | 105.3° | 109.4° |
| C15 | C16 | H8 | 105.3° | 109.3° |
| C16 | C15 | H9 | 111.4° | 109.6° |
| C16 | C15 | H10 | 111.4° | 109.5° |
| C1 | C6 | C5 | 120.9° | 119.7° |
| C6 | C1 | C2 | 120.7° | 119.9° |
| C6 | C1 | H6 | 119.7° | 120.1° |
| C6 | C5 | C4 | 119.7° | 119.9° |
| C6 | C5 | H5 | 120.2° | 120.1° |
| C1 | C2 | C3 | 121.2° | 120.1° |
| C1 | C2 | H3 | 119.4° | 119.9° |
| C2 | C1 | H6 | 119.7° | 120.1° |
| C5 | C4 | C3 | 119.1° | 120.1° |
| C5 | C4 | H4 | 120.5° | 119.9° |
| C4 | C5 | H5 | 120.1° | 120.1° |
| C2 | C3 | C4 | 118.5° | 120.3° |
| C2 | C3 | S7 | 122.1° | 119.8° |
| C3 | C2 | H3 | 119.4° | 120.0° |
| C4 | C3 | S7 | 119.3° | 119.9° |
| C3 | C4 | H4 | 120.4° | 119.9° |
| C3 | S7 | N10 | 109.0° | 107.2° |
| C3 | S7 | O9 | 104.5° | 106.4° |
| C3 | S7 | O8 | 105.9° | 106.4° |
| N10 | S7 | O9 | 109.9° | 106.4° |
| N10 | S7 | O8 | 109.8° | 106.4° |
| S7 | N10 | H1 | 109.5° | 120.0° |
| S7 | N10 | H2 | 109.5° | 120.0° |
| O9 | S7 | O8 | 117.2° | 123.2° |
| H1 | N10 | H2 | 109.5° | 120.0° |
| H7 | C16 | H8 | 109.5° | 109.3° |
| H9 | C15 | H10 | 109.5° | 109.8° |
| H11 | C17 | H12 | 109.5° | 108.6° |
| H13 | C18 | H14 | 109.5° | 108.7° |
| H15 | C19 | H16 | 109.5° | 108.9° |
| H17 | C14 | H18 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C19 | C18 | H15 | 120.9° | 120.7° |
| C14 | C19 | C18 | H16 | 120.9° | 120.6° |
| C19 | C14 | N13 | H17 | 120.1° | 119.2° |
| C19 | C14 | N13 | H18 | 120.1° | 119.1° |
| C14 | C19 | C18 | C17 | 74.3° | 42.0° |
| C19 | C14 | N13 | N12 | 176.7° | 101.0° |
| C19 | C14 | N13 | C16 | 20.4° | 79.3° |
| C14 | C19 | C18 | H13 | 164.0° | 163.0° |
| C14 | C19 | C18 | H14 | 47.4° | 78.9° |
| C14 | C19 | H15 | H16 | 117.2° | 118.6° |
| C19 | C14 | H17 | H18 | 119.6° | 121.4° |
| C18 | C19 | C14 | N13 | 63.0° | 90.1° |
| C19 | C18 | C17 | H13 | 121.7° | 120.9° |
| C19 | C18 | C17 | H14 | 121.7° | 120.8° |
| C19 | C18 | C17 | C15 | 5.8° | 42.9° |
| C19 | C18 | C17 | H11 | 125.8° | 164.0° |
| C19 | C18 | C17 | H12 | 114.3° | 78.1° |
| C19 | C18 | H13 | H14 | 114.4° | 118.1° |
| C18 | C19 | H15 | H16 | 117.2° | 118.7° |
| C18 | C19 | C14 | H17 | 57.1° | 29.2° |
| C18 | C19 | C14 | H18 | 176.8° | 150.7° |
| C14 | N13 | N12 | C16 | 161.1° | 179.7° |
| C14 | N13 | N12 | N11 | 17.5° | 0.3° |
| C14 | N13 | C16 | C15 | 32.2° | 59.4° |
| C14 | N13 | C16 | H7 | 90.0° | 179.6° |
| C14 | N13 | C16 | H8 | 154.4° | 60.7° |
| N13 | C14 | C19 | H15 | 57.9° | 30.7° |
| N13 | C14 | C19 | H16 | 176.1° | 149.3° |
| N13 | C14 | H17 | H18 | 119.5° | 121.7° |
| C18 | C17 | C15 | H11 | 120.0° | 121.1° |
| C18 | C17 | C15 | H12 | 120.1° | 120.9° |
| C18 | C17 | C15 | C16 | 73.5° | 93.0° |
| C18 | C17 | C15 | H9 | 45.2° | 26.7° |
| C18 | C17 | C15 | H10 | 167.7° | 147.3° |
| C18 | C17 | H11 | H12 | 119.9° | 117.8° |
| C17 | C18 | H13 | H14 | 114.4° | 118.3° |
| C17 | C18 | C19 | H15 | 46.6° | 78.7° |
| C17 | C18 | C19 | H16 | 164.9° | 162.6° |
| N13 | N12 | N11 | C6 | 173.3° | 180.0° |
| N12 | N13 | C16 | C15 | 168.8° | 120.9° |
| N12 | N13 | C16 | H7 | 69.0° | 0.7° |
| N12 | N13 | C16 | H8 | 46.6° | 119.0° |
| N12 | N13 | C14 | H17 | 56.6° | 139.8° |
| N12 | N13 | C14 | H18 | 63.1° | 18.1° |
| C16 | N13 | N12 | N11 | 143.6° | 180.0° |
| N13 | C16 | C15 | C17 | 81.3° | 71.6° |
| N13 | C16 | C15 | H7 | 122.2° | 120.2° |
| N13 | C16 | C15 | H8 | 122.2° | 120.2° |
| N13 | C16 | H7 | H8 | 112.7° | 119.7° |
| N13 | C16 | C15 | H9 | 37.4° | 48.3° |
| N13 | C16 | C15 | H10 | 160.0° | 168.7° |
| C16 | N13 | C14 | H17 | 99.8° | 39.8° |
| C16 | N13 | C14 | H18 | 140.5° | 161.6° |
| N12 | N11 | C6 | C1 | 163.1° | 180.0° |
| N12 | N11 | C6 | C5 | 18.9° | 0.3° |
| N11 | C6 | C1 | C5 | 178.0° | 179.7° |
| N11 | C6 | C1 | C2 | 177.8° | 179.9° |
| N11 | C6 | C5 | C4 | 177.4° | 180.0° |
| N11 | C6 | C5 | H5 | 2.6° | 0.1° |
| N11 | C6 | C1 | H6 | 2.2° | 0.3° |
| C17 | C15 | C16 | H9 | 118.7° | 119.8° |
| C17 | C15 | C16 | H10 | 118.7° | 119.7° |
| C17 | C15 | C16 | H7 | 40.9° | 168.3° |
| C17 | C15 | C16 | H8 | 156.5° | 48.6° |
| C17 | C15 | H9 | H10 | 123.7° | 120.4° |
| C15 | C17 | H11 | H12 | 119.9° | 118.0° |
| C15 | C17 | C18 | H13 | 116.0° | 78.0° |
| C15 | C17 | C18 | H14 | 127.5° | 163.7° |
| C15 | C16 | H7 | H8 | 112.7° | 119.6° |
| C16 | C15 | H9 | H10 | 123.7° | 120.3° |
| C16 | C15 | C17 | H11 | 166.4° | 145.9° |
| C16 | C15 | C17 | H12 | 46.5° | 27.9° |
| C6 | C1 | C2 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | C4 | 0.6° | 0.3° |
| C6 | C1 | C2 | C3 | 0.8° | 0.0° |
| C6 | C1 | C2 | H3 | 179.2° | 180.0° |
| C1 | C6 | C5 | H5 | 179.4° | 179.7° |
| C5 | C6 | C1 | C2 | 0.2° | 0.3° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C5 | C6 | C1 | H6 | 179.8° | 180.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.4° | 0.3° |
| C1 | C2 | C3 | S7 | 178.5° | 180.0° |
| C5 | C4 | C3 | C2 | 1.1° | 0.3° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | S7 | 178.8° | 180.0° |
| C2 | C3 | C4 | S7 | 179.9° | 179.7° |
| C2 | C3 | S7 | N10 | 128.4° | 90.0° |
| C2 | C3 | S7 | O9 | 10.9° | 23.5° |
| C2 | C3 | S7 | O8 | 113.5° | 156.5° |
| C2 | C3 | C4 | H4 | 178.9° | 179.8° |
| C3 | C2 | C1 | H6 | 179.2° | 179.7° |
| C4 | C3 | S7 | N10 | 51.5° | 90.3° |
| C4 | C3 | S7 | O9 | 169.0° | 156.2° |
| C4 | C3 | S7 | O8 | 66.6° | 23.3° |
| C4 | C3 | C2 | H3 | 178.6° | 179.8° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C3 | S7 | N10 | O9 | 114.0° | 113.6° |
| C3 | S7 | N10 | O8 | 115.6° | 113.5° |
| C3 | S7 | O9 | O8 | 116.8° | 123.0° |
| C3 | S7 | N10 | H1 | 180.0° | 120.0° |
| C3 | S7 | N10 | H2 | 60.0° | 60.0° |
| S7 | C3 | C2 | H3 | 1.5° | 0.0° |
| S7 | C3 | C4 | H4 | 1.1° | 0.0° |
| N10 | S7 | O9 | O8 | 126.3° | 122.9° |
| S7 | N10 | H1 | H2 | 120.0° | 180.0° |
| O9 | S7 | N10 | H1 | 66.0° | 6.5° |
| O9 | S7 | N10 | H2 | 54.0° | 173.6° |
| O8 | S7 | N10 | H1 | 64.4° | 126.4° |
| O8 | S7 | N10 | H2 | 175.6° | 53.5° |
| H3 | C2 | C1 | H6 | 0.8° | 0.2° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H7 | C16 | C15 | H9 | 159.6° | 71.9° |
| H7 | C16 | C15 | H10 | 77.9° | 48.6° |
| H8 | C16 | C15 | H9 | 84.8° | 168.4° |
| H8 | C16 | C15 | H10 | 37.8° | 71.1° |
| H9 | C15 | C17 | H11 | 74.9° | 94.4° |
| H9 | C15 | C17 | H12 | 165.2° | 147.6° |
| H10 | C15 | C17 | H11 | 47.7° | 26.2° |
| H10 | C15 | C17 | H12 | 72.2° | 91.8° |
| H11 | C17 | C18 | H13 | 4.1° | 43.1° |
| H11 | C17 | C18 | H14 | 112.5° | 75.2° |
| H12 | C17 | C18 | H13 | 124.0° | 161.0° |
| H12 | C17 | C18 | H14 | 7.4° | 42.7° |
| H13 | C18 | C19 | H15 | 75.1° | 42.2° |
| H13 | C18 | C19 | H16 | 43.1° | 76.4° |
| H14 | C18 | C19 | H15 | 168.3° | 160.4° |
| H14 | C18 | C19 | H16 | 73.4° | 41.7° |
| H15 | C19 | C14 | H17 | 178.0° | 150.0° |
| H15 | C19 | C14 | H18 | 62.3° | 88.5° |
| H16 | C19 | C14 | H17 | 63.8° | 91.4° |
| H16 | C19 | C14 | H18 | 55.9° | 30.1° |
