N4W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C23 | sing | 1.74Å | 1.76Å | |
| C23 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| O10 | S8 | doub | 1.42Å | 1.44Å | |
| C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C12 | sing | 1.51Å | 1.54Å | |
| C11 | S8 | sing | 1.81Å | 1.81Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| S8 | C4 | sing | 1.76Å | 1.76Å | |
| S8 | O9 | doub | 1.42Å | 1.46Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | N7 | sing | 1.47Å | 1.46Å | |
| C18 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | N14 | sing | 1.32Å | 1.36Å | Aromatic |
| C1 | N7 | sing | 1.40Å | 1.35Å | |
| C1 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | N26 | sing | 1.40Å | 1.38Å | |
| N14 | C15 | doub | 1.32Å | 1.36Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| N26 | C27 | sing | 1.38Å | 1.37Å | |
| C27 | N32 | doub | 1.33Å | 1.36Å | Aromatic |
| C27 | N28 | sing | 1.33Å | 1.36Å | Aromatic |
| N32 | C31 | sing | 1.32Å | 1.36Å | Aromatic |
| N28 | C29 | doub | 1.32Å | 1.37Å | Aromatic |
| C31 | C30 | doub | 1.39Å | 1.41Å | Aromatic |
| C29 | C30 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C29 | H15 | sing | 1.08Å | 1.08Å | |
| C30 | H16 | sing | 1.08Å | 1.08Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å | |
| N7 | H18 | sing | 0.97Å | 1.00Å | |
| N26 | H19 | sing | 0.97Å | 1.00Å | |
| C31 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C23 | C22 | 121.7° | 120.0° |
| CL1 | C23 | C24 | 117.9° | 120.0° |
| C22 | C23 | C24 | 120.3° | 120.0° |
| C23 | C22 | C21 | 119.5° | 120.0° |
| C23 | C22 | H13 | 120.3° | 120.0° |
| C23 | C24 | C19 | 120.6° | 120.0° |
| C23 | C24 | H14 | 119.7° | 120.0° |
| C22 | C21 | C20 | 119.7° | 120.0° |
| C22 | C21 | H12 | 120.1° | 120.0° |
| C21 | C22 | H13 | 120.2° | 120.0° |
| C24 | C19 | C20 | 119.2° | 120.0° |
| C24 | C19 | C12 | 118.9° | 120.0° |
| C19 | C24 | H14 | 119.7° | 120.0° |
| C21 | C20 | C19 | 120.6° | 120.0° |
| C21 | C20 | H11 | 119.7° | 120.0° |
| C20 | C21 | H12 | 120.2° | 120.0° |
| O10 | S8 | C11 | 109.9° | 110.6° |
| O10 | S8 | C4 | 107.2° | 104.3° |
| O10 | S8 | O9 | 120.1° | 121.1° |
| C20 | C19 | C12 | 121.7° | 120.0° |
| C19 | C20 | H11 | 119.7° | 120.0° |
| C19 | C12 | C13 | 106.7° | 109.5° |
| C19 | C12 | N7 | 111.0° | 109.5° |
| C19 | C12 | H6 | 108.6° | 109.5° |
| C11 | S8 | C4 | 102.5° | 104.4° |
| C11 | S8 | O9 | 109.8° | 110.5° |
| S8 | C11 | H3 | 109.5° | 109.4° |
| S8 | C11 | H4 | 109.5° | 109.5° |
| S8 | C11 | H5 | 109.4° | 109.5° |
| C2 | C3 | C4 | 119.0° | 120.2° |
| C3 | C2 | C1 | 120.5° | 120.0° |
| C3 | C2 | H1 | 119.7° | 120.0° |
| C2 | C3 | H2 | 120.5° | 119.9° |
| C3 | C4 | S8 | 118.4° | 119.9° |
| C3 | C4 | C5 | 121.0° | 120.2° |
| C4 | C3 | H2 | 120.5° | 119.9° |
| C2 | C1 | N7 | 120.2° | 120.1° |
| C2 | C1 | C6 | 120.7° | 119.9° |
| C1 | C2 | H1 | 119.7° | 120.0° |
| C4 | S8 | O9 | 105.8° | 104.3° |
| S8 | C4 | C5 | 120.5° | 119.9° |
| C13 | C12 | N7 | 111.9° | 109.4° |
| C12 | C13 | C18 | 122.8° | 119.6° |
| C12 | C13 | N14 | 117.5° | 119.6° |
| C13 | C12 | H6 | 108.7° | 109.5° |
| C12 | N7 | C1 | 123.1° | 120.0° |
| N7 | C12 | H6 | 109.8° | 109.5° |
| C12 | N7 | H18 | 106.0° | 120.0° |
| C13 | C18 | C17 | 118.4° | 119.1° |
| C18 | C13 | N14 | 119.8° | 120.8° |
| C13 | C18 | H10 | 120.8° | 120.4° |
| C18 | C17 | C16 | 120.4° | 118.4° |
| C18 | C17 | H9 | 119.8° | 120.7° |
| C17 | C18 | H10 | 120.8° | 120.5° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C4 | C5 | H17 | 119.9° | 120.0° |
| C13 | N14 | C15 | 123.0° | 121.7° |
| N7 | C1 | C6 | 119.0° | 120.0° |
| C1 | N7 | H18 | 106.0° | 120.1° |
| C1 | C6 | C5 | 118.5° | 119.8° |
| C1 | C6 | N26 | 118.2° | 120.2° |
| C17 | C16 | C15 | 118.8° | 119.2° |
| C17 | C16 | H8 | 120.6° | 120.4° |
| C16 | C17 | H9 | 119.8° | 120.9° |
| C5 | C6 | N26 | 123.1° | 120.1° |
| C6 | C5 | H17 | 119.9° | 120.0° |
| C6 | N26 | C27 | 131.1° | 120.0° |
| C6 | N26 | H19 | 114.5° | 120.0° |
| N14 | C15 | C16 | 119.5° | 120.7° |
| N14 | C15 | H7 | 120.2° | 119.7° |
| C16 | C15 | H7 | 120.3° | 119.6° |
| C15 | C16 | H8 | 120.6° | 120.4° |
| N26 | C27 | N32 | 123.5° | 119.2° |
| N26 | C27 | N28 | 117.1° | 119.2° |
| C27 | N26 | H19 | 114.4° | 120.0° |
| N32 | C27 | N28 | 119.4° | 121.6° |
| C27 | N32 | C31 | 121.3° | 120.7° |
| C27 | N28 | C29 | 122.0° | 120.7° |
| N32 | C31 | C30 | 120.2° | 119.2° |
| N32 | C31 | H20 | 119.9° | 120.4° |
| N28 | C29 | C30 | 119.3° | 119.3° |
| N28 | C29 | H15 | 120.4° | 120.4° |
| C31 | C30 | C29 | 117.8° | 118.5° |
| C31 | C30 | H16 | 121.1° | 120.7° |
| C30 | C31 | H20 | 119.9° | 120.4° |
| C30 | C29 | H15 | 120.3° | 120.4° |
| C29 | C30 | H16 | 121.1° | 120.7° |
| H3 | C11 | H4 | 109.5° | 109.4° |
| H3 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C23 | C22 | C24 | 177.2° | 179.8° |
| CL1 | C23 | C22 | C21 | 179.8° | 180.0° |
| CL1 | C23 | C24 | C19 | 178.5° | 179.7° |
| CL1 | C23 | C22 | H13 | 0.2° | 0.0° |
| CL1 | C23 | C24 | H14 | 1.5° | 0.2° |
| C23 | C22 | C21 | H13 | 180.0° | 180.0° |
| C22 | C23 | C24 | C19 | 1.2° | 0.5° |
| C23 | C22 | C21 | C20 | 1.3° | 0.0° |
| C23 | C22 | C21 | H12 | 178.6° | 180.0° |
| C22 | C23 | C24 | H14 | 178.8° | 180.0° |
| C24 | C23 | C22 | C21 | 2.6° | 0.3° |
| C23 | C24 | C19 | H14 | 180.0° | 179.5° |
| C23 | C24 | C19 | C20 | 1.5° | 0.5° |
| C23 | C24 | C19 | C12 | 175.9° | 179.7° |
| C24 | C23 | C22 | H13 | 177.4° | 179.8° |
| C22 | C21 | C20 | H12 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 1.3° | 0.0° |
| C22 | C21 | C20 | H11 | 178.7° | 180.0° |
| C24 | C19 | C20 | C21 | 2.7° | 0.2° |
| C24 | C19 | C20 | C12 | 174.2° | 179.7° |
| C24 | C19 | C12 | C13 | 95.9° | 80.2° |
| C24 | C19 | C12 | N7 | 142.0° | 39.7° |
| C24 | C19 | C12 | H6 | 21.2° | 159.7° |
| C24 | C19 | C20 | H11 | 177.3° | 179.8° |
| C21 | C20 | C19 | H11 | 180.0° | 180.0° |
| C21 | C20 | C19 | C12 | 177.0° | 180.0° |
| C20 | C21 | C22 | H13 | 178.7° | 180.0° |
| O10 | S8 | C11 | C4 | 113.7° | 111.6° |
| O10 | S8 | C11 | O9 | 134.2° | 136.8° |
| O10 | S8 | C4 | C3 | 30.5° | 153.9° |
| O10 | S8 | C4 | O9 | 129.3° | 127.9° |
| O10 | S8 | C4 | C5 | 151.4° | 26.0° |
| O10 | S8 | C11 | H3 | 180.0° | 51.6° |
| O10 | S8 | C11 | H4 | 60.0° | 68.3° |
| O10 | S8 | C11 | H5 | 60.0° | 171.6° |
| C20 | C19 | C12 | C13 | 78.4° | 100.0° |
| C20 | C19 | C12 | N7 | 43.8° | 140.0° |
| C20 | C19 | C12 | H6 | 164.6° | 20.0° |
| C19 | C20 | C21 | H12 | 178.7° | 180.0° |
| C20 | C19 | C24 | H14 | 178.5° | 180.0° |
| C19 | C12 | C13 | N7 | 121.6° | 120.0° |
| C19 | C12 | C13 | H6 | 117.0° | 120.0° |
| C19 | C12 | N7 | H6 | 120.1° | 120.0° |
| C19 | C12 | C13 | C18 | 81.1° | 129.5° |
| C19 | C12 | C13 | N14 | 98.2° | 50.2° |
| C19 | C12 | N7 | C1 | 75.8° | 89.7° |
| C12 | C19 | C20 | H11 | 3.1° | 0.0° |
| C12 | C19 | C24 | H14 | 4.1° | 0.3° |
| C19 | C12 | N7 | H18 | 162.3° | 90.3° |
| C11 | S8 | C4 | C3 | 85.2° | 90.0° |
| C11 | S8 | C4 | O9 | 115.0° | 116.0° |
| C11 | S8 | C4 | C5 | 92.9° | 90.1° |
| S8 | C11 | H3 | H4 | 120.0° | 120.0° |
| S8 | C11 | H3 | H5 | 120.0° | 120.0° |
| S8 | C11 | H4 | H5 | 120.0° | 120.1° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | S8 | 176.9° | 180.0° |
| C2 | C3 | C4 | C5 | 1.1° | 0.1° |
| C3 | C2 | C1 | N7 | 174.6° | 180.0° |
| C3 | C2 | C1 | C6 | 2.8° | 0.3° |
| C4 | C3 | C2 | C1 | 3.3° | 0.0° |
| C3 | C4 | S8 | C5 | 178.1° | 179.9° |
| C3 | C4 | S8 | O9 | 159.8° | 26.0° |
| C3 | C4 | C5 | C6 | 1.5° | 0.3° |
| C4 | C3 | C2 | H1 | 176.7° | 180.0° |
| C3 | C4 | C5 | H17 | 178.4° | 179.9° |
| C2 | C1 | N7 | C12 | 0.4° | 0.3° |
| C2 | C1 | N7 | C6 | 177.5° | 179.7° |
| C2 | C1 | C6 | C5 | 0.2° | 0.5° |
| C2 | C1 | C6 | N26 | 175.6° | 179.7° |
| C1 | C2 | C3 | H2 | 176.7° | 180.0° |
| C2 | C1 | N7 | H18 | 122.3° | 179.8° |
| S8 | C4 | C5 | C6 | 179.5° | 179.8° |
| S8 | C4 | C3 | H2 | 3.1° | 0.1° |
| C4 | S8 | C11 | H3 | 66.3° | 60.0° |
| C4 | S8 | C11 | H4 | 53.7° | 180.0° |
| C4 | S8 | C11 | H5 | 173.7° | 60.0° |
| S8 | C4 | C5 | H17 | 0.4° | 0.0° |
| O9 | S8 | C4 | C5 | 22.1° | 153.9° |
| O9 | S8 | C11 | H3 | 45.8° | 171.6° |
| O9 | S8 | C11 | H4 | 165.8° | 68.4° |
| O9 | S8 | C11 | H5 | 74.2° | 51.6° |
| C13 | C12 | N7 | H6 | 120.8° | 120.0° |
| C12 | C13 | C18 | N14 | 179.3° | 179.6° |
| C12 | C13 | C18 | C17 | 178.4° | 180.0° |
| C13 | C12 | N7 | C1 | 165.1° | 150.4° |
| C12 | C13 | N14 | C15 | 179.2° | 180.0° |
| C12 | C13 | C18 | H10 | 1.6° | 0.1° |
| C13 | C12 | N7 | H18 | 43.2° | 29.7° |
| N7 | C12 | C13 | C18 | 157.3° | 110.6° |
| N7 | C12 | C13 | N14 | 23.4° | 69.8° |
| C12 | N7 | C1 | H18 | 121.8° | 180.0° |
| C12 | N7 | C1 | C6 | 177.1° | 180.0° |
| C13 | C18 | C17 | H10 | 180.0° | 179.9° |
| C13 | C18 | C17 | C16 | 1.3° | 0.1° |
| C18 | C13 | N14 | C15 | 0.1° | 0.4° |
| C18 | C13 | C12 | H6 | 35.9° | 9.5° |
| C13 | C18 | C17 | H9 | 178.7° | 179.7° |
| C17 | C18 | C13 | N14 | 0.8° | 0.3° |
| C18 | C17 | C16 | H9 | 180.0° | 179.8° |
| C18 | C17 | C16 | C15 | 1.0° | 0.2° |
| C18 | C17 | C16 | H8 | 179.0° | 180.0° |
| C4 | C5 | C6 | C1 | 2.0° | 0.5° |
| C4 | C5 | C6 | H17 | 180.0° | 179.8° |
| C4 | C5 | C6 | N26 | 177.5° | 179.7° |
| C5 | C4 | C3 | H2 | 178.9° | 180.0° |
| C13 | N14 | C15 | C16 | 0.2° | 0.1° |
| N14 | C13 | C12 | H6 | 144.8° | 170.2° |
| C13 | N14 | C15 | H7 | 179.8° | 180.0° |
| N14 | C13 | C18 | H10 | 179.2° | 179.7° |
| N7 | C1 | C6 | C5 | 177.3° | 179.8° |
| N7 | C1 | C6 | N26 | 6.9° | 0.0° |
| N7 | C1 | C2 | H1 | 5.4° | 0.0° |
| C1 | N7 | C12 | H6 | 44.3° | 30.4° |
| C1 | C6 | C5 | N26 | 175.5° | 179.8° |
| C1 | C6 | N26 | C27 | 148.3° | 155.3° |
| C6 | C1 | C2 | H1 | 177.2° | 179.8° |
| C1 | C6 | C5 | H17 | 178.0° | 179.7° |
| C6 | C1 | N7 | H18 | 55.2° | 0.0° |
| C1 | C6 | N26 | H19 | 31.7° | 24.6° |
| C17 | C16 | C15 | N14 | 0.3° | 0.2° |
| C17 | C16 | C15 | H8 | 180.0° | 179.8° |
| C17 | C16 | C15 | H7 | 179.7° | 179.8° |
| C16 | C17 | C18 | H10 | 178.7° | 180.0° |
| C5 | C6 | N26 | C27 | 36.1° | 25.0° |
| C5 | C6 | N26 | H19 | 143.9° | 155.1° |
| C6 | N26 | C27 | H19 | 180.0° | 179.9° |
| C6 | N26 | C27 | N32 | 1.2° | 174.0° |
| C6 | N26 | C27 | N28 | 177.3° | 6.2° |
| N26 | C6 | C5 | H17 | 2.4° | 0.0° |
| N14 | C15 | C16 | H7 | 180.0° | 179.9° |
| N14 | C15 | C16 | H8 | 179.7° | 180.0° |
| C15 | C16 | C17 | H9 | 179.0° | 180.0° |
| N26 | C27 | N32 | N28 | 178.4° | 179.8° |
| N26 | C27 | N32 | C31 | 179.6° | 179.8° |
| N26 | C27 | N28 | C29 | 179.6° | 179.7° |
| N32 | C27 | N28 | C29 | 1.1° | 0.1° |
| C27 | N32 | C31 | C30 | 0.8° | 0.1° |
| N32 | C27 | N26 | H19 | 178.8° | 6.1° |
| C27 | N32 | C31 | H20 | 179.2° | 180.0° |
| N28 | C27 | N32 | C31 | 1.2° | 0.0° |
| C27 | N28 | C29 | C30 | 0.7° | 0.1° |
| C27 | N28 | C29 | H15 | 179.2° | 180.0° |
| N28 | C27 | N26 | H19 | 2.7° | 173.7° |
| N32 | C31 | C30 | H20 | 180.0° | 179.9° |
| N32 | C31 | C30 | C29 | 0.4° | 0.1° |
| N32 | C31 | C30 | H16 | 179.6° | 180.0° |
| N28 | C29 | C30 | C31 | 0.4° | 0.0° |
| N28 | C29 | C30 | H15 | 180.0° | 179.9° |
| N28 | C29 | C30 | H16 | 179.6° | 179.9° |
| C31 | C30 | C29 | H16 | 180.0° | 180.0° |
| C31 | C30 | C29 | H15 | 179.6° | 179.9° |
| C29 | C30 | C31 | H20 | 179.6° | 180.0° |
| H1 | C2 | C3 | H2 | 3.3° | 0.1° |
| H3 | C11 | H4 | H5 | 120.0° | 120.0° |
| H6 | C12 | N7 | H18 | 77.6° | 149.7° |
| H7 | C15 | C16 | H8 | 0.3° | 0.0° |
| H8 | C16 | C17 | H9 | 1.0° | 0.2° |
| H9 | C17 | C18 | H10 | 1.3° | 0.2° |
| H11 | C20 | C21 | H12 | 1.3° | 0.0° |
| H12 | C21 | C22 | H13 | 1.3° | 0.0° |
| H15 | C29 | C30 | H16 | 0.4° | 0.0° |
| H16 | C30 | C31 | H20 | 0.4° | 0.1° |
