NWK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C10 | sing | 1.74Å | 1.73Å | |
| C15 | N3 | sing | 1.47Å | 1.49Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| CL1 | C9 | sing | 1.74Å | 1.74Å | |
| N3 | C18 | sing | 1.47Å | 1.47Å | |
| N3 | C17 | sing | 1.47Å | 1.47Å | |
| C14 | O3 | sing | 1.43Å | 1.42Å | |
| C10 | C9 | sing | 1.40Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | O4 | sing | 1.43Å | 1.44Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | O4 | sing | 1.43Å | 1.43Å | |
| O3 | C4 | sing | 1.36Å | 1.36Å | |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| C11 | N2 | sing | 1.36Å | 1.34Å | Aromatic |
| C8 | N2 | sing | 1.38Å | 1.33Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.48Å | |
| N | C5 | sing | 1.34Å | 1.37Å | Aromatic |
| N | C6 | doub | 1.29Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.42Å | 1.49Å | Aromatic |
| C4 | C3 | sing | 1.36Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.38Å | 1.34Å | |
| N1 | C7 | sing | 1.35Å | 1.33Å | |
| C5 | C | sing | 1.40Å | 1.48Å | Aromatic |
| C6 | S | sing | 1.76Å | 1.74Å | Aromatic |
| C7 | O | doub | 1.22Å | 1.22Å | |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C | S | sing | 1.76Å | 1.70Å | Aromatic |
| C | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C13 | sing | 1.47Å | 1.51Å | |
| O1 | C13 | doub | 1.22Å | 1.34Å | |
| C13 | O2 | sing | 1.35Å | 1.22Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| O2 | H3 | sing | 0.97Å | 0.95Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C10 | C9 | 123.5° | 126.1° |
| CL2 | C10 | C11 | 130.5° | 126.0° |
| N3 | C15 | C14 | 120.6° | 109.5° |
| C15 | N3 | C18 | 114.6° | 111.0° |
| C15 | N3 | C17 | 116.9° | 111.0° |
| N3 | C15 | H6 | 106.6° | 109.4° |
| N3 | C15 | H7 | 106.6° | 109.4° |
| C15 | C14 | O3 | 114.0° | 109.5° |
| C15 | C14 | H4 | 108.3° | 109.5° |
| C15 | C14 | H5 | 108.3° | 109.4° |
| C14 | C15 | H6 | 106.6° | 109.5° |
| C14 | C15 | H7 | 106.6° | 109.5° |
| CL1 | C9 | C10 | 122.7° | 126.5° |
| CL1 | C9 | C8 | 130.9° | 126.5° |
| C18 | N3 | C17 | 108.9° | 110.8° |
| N3 | C18 | C19 | 106.2° | 109.3° |
| N3 | C18 | H11 | 110.3° | 109.5° |
| N3 | C18 | H12 | 110.3° | 109.5° |
| N3 | C17 | C16 | 105.9° | 109.3° |
| N3 | C17 | H9 | 110.4° | 109.5° |
| N3 | C17 | H10 | 110.4° | 109.5° |
| C14 | O3 | C4 | 120.4° | 117.0° |
| O3 | C14 | H4 | 108.3° | 109.5° |
| O3 | C14 | H5 | 108.3° | 109.5° |
| C9 | C10 | C11 | 106.0° | 107.9° |
| C10 | C9 | C8 | 106.4° | 107.0° |
| C10 | C11 | C12 | 118.4° | 125.6° |
| C10 | C11 | N2 | 111.0° | 108.9° |
| C18 | C19 | O4 | 112.1° | 109.3° |
| C19 | C18 | H11 | 110.3° | 109.5° |
| C19 | C18 | H12 | 110.3° | 109.5° |
| C18 | C19 | H13 | 108.8° | 109.5° |
| C18 | C19 | H14 | 108.8° | 109.5° |
| C9 | C8 | N2 | 109.8° | 107.5° |
| C9 | C8 | C7 | 129.3° | 126.2° |
| C19 | O4 | C16 | 116.0° | 113.7° |
| O4 | C19 | H13 | 108.8° | 109.5° |
| O4 | C19 | H14 | 108.8° | 109.5° |
| C17 | C16 | O4 | 109.0° | 109.3° |
| C16 | C17 | H9 | 110.4° | 109.6° |
| C16 | C17 | H10 | 110.4° | 109.5° |
| C17 | C16 | H15 | 109.6° | 109.5° |
| C17 | C16 | H16 | 109.6° | 109.5° |
| O4 | C16 | H15 | 109.6° | 109.5° |
| O4 | C16 | H16 | 109.6° | 109.6° |
| O3 | C4 | C5 | 122.5° | 119.6° |
| O3 | C4 | C3 | 118.0° | 119.6° |
| C12 | C11 | N2 | 130.7° | 125.5° |
| C11 | C12 | H19 | 109.5° | 109.4° |
| C11 | C12 | H20 | 109.4° | 109.5° |
| C11 | C12 | H21 | 109.4° | 109.5° |
| C11 | N2 | C8 | 106.8° | 108.6° |
| C11 | N2 | H18 | 126.6° | 125.7° |
| N2 | C8 | C7 | 120.8° | 126.2° |
| C8 | N2 | H18 | 126.6° | 125.7° |
| C8 | C7 | N1 | 119.6° | 120.0° |
| C8 | C7 | O | 114.3° | 120.0° |
| C5 | N | C6 | 111.5° | 118.0° |
| N | C5 | C4 | 132.3° | 128.6° |
| N | C5 | C | 110.8° | 112.8° |
| N | C6 | N1 | 118.8° | 124.8° |
| N | C6 | S | 116.6° | 110.3° |
| C5 | C4 | C3 | 119.5° | 120.7° |
| C4 | C5 | C | 116.9° | 118.6° |
| C4 | C3 | C2 | 122.0° | 120.5° |
| C4 | C3 | H2 | 119.0° | 119.8° |
| C6 | N1 | C7 | 121.6° | 120.0° |
| N1 | C6 | S | 124.6° | 124.8° |
| C6 | N1 | H17 | 119.2° | 120.0° |
| N1 | C7 | O | 125.8° | 120.0° |
| C7 | N1 | H17 | 119.2° | 120.0° |
| C5 | C | S | 112.6° | 108.4° |
| C5 | C | C1 | 120.0° | 120.5° |
| C6 | S | C | 88.5° | 90.4° |
| C3 | C2 | C1 | 121.7° | 119.7° |
| C3 | C2 | C13 | 115.0° | 120.2° |
| C2 | C3 | H2 | 119.0° | 119.7° |
| S | C | C1 | 127.4° | 131.1° |
| C | C1 | C2 | 120.0° | 120.1° |
| C | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | C13 | 123.2° | 120.2° |
| C2 | C1 | H1 | 120.0° | 119.9° |
| C2 | C13 | O1 | 118.6° | 120.0° |
| C2 | C13 | O2 | 121.7° | 120.1° |
| O1 | C13 | O2 | 119.4° | 120.0° |
| C13 | O2 | H3 | 109.5° | 117.0° |
| H4 | C14 | H5 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.4° | 109.5° |
| H9 | C17 | H10 | 109.4° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H19 | C12 | H20 | 109.5° | 109.4° |
| H19 | C12 | H21 | 109.5° | 109.4° |
| H20 | C12 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C10 | C9 | CL1 | 1.0° | 0.4° |
| CL2 | C10 | C9 | C11 | 179.2° | 179.6° |
| CL2 | C10 | C9 | C8 | 179.8° | 180.0° |
| CL2 | C10 | C11 | C12 | 0.2° | 0.2° |
| CL2 | C10 | C11 | N2 | 179.4° | 179.8° |
| N3 | C15 | C14 | H6 | 121.6° | 120.0° |
| N3 | C15 | C14 | H7 | 121.6° | 119.9° |
| C15 | N3 | C18 | C17 | 133.1° | 123.8° |
| N3 | C15 | C14 | O3 | 14.9° | 65.0° |
| C15 | N3 | C18 | C19 | 161.7° | 177.6° |
| C15 | N3 | C17 | C16 | 158.3° | 177.6° |
| N3 | C15 | C14 | H4 | 105.8° | 55.0° |
| N3 | C15 | C14 | H5 | 135.5° | 175.0° |
| N3 | C15 | H6 | H7 | 115.0° | 119.9° |
| C15 | N3 | C17 | H9 | 38.8° | 57.6° |
| C15 | N3 | C17 | H10 | 82.3° | 62.5° |
| C15 | N3 | C18 | H11 | 78.8° | 62.5° |
| C15 | N3 | C18 | H12 | 42.2° | 57.7° |
| C14 | C15 | N3 | C18 | 84.3° | 170.0° |
| C14 | C15 | N3 | C17 | 45.0° | 66.4° |
| C15 | C14 | O3 | H4 | 120.7° | 120.0° |
| C15 | C14 | O3 | H5 | 120.7° | 120.0° |
| C15 | C14 | O3 | C4 | 142.1° | 179.9° |
| C15 | C14 | H4 | H5 | 117.9° | 119.9° |
| C14 | C15 | H6 | H7 | 114.9° | 120.1° |
| CL1 | C9 | C10 | C8 | 178.8° | 179.6° |
| CL1 | C9 | C10 | C11 | 179.8° | 180.0° |
| CL1 | C9 | C8 | N2 | 179.9° | 180.0° |
| CL1 | C9 | C8 | C7 | 3.2° | 0.3° |
| N3 | C18 | C19 | H11 | 119.5° | 119.9° |
| N3 | C18 | C19 | H12 | 119.5° | 120.0° |
| N3 | C18 | C19 | O4 | 53.2° | 56.8° |
| C18 | N3 | C17 | C16 | 69.9° | 58.6° |
| C18 | N3 | C15 | H6 | 154.2° | 70.0° |
| C18 | N3 | C15 | H7 | 37.3° | 50.0° |
| C18 | N3 | C17 | H9 | 170.7° | 178.6° |
| C18 | N3 | C17 | H10 | 49.6° | 61.3° |
| N3 | C18 | H11 | H12 | 121.5° | 120.1° |
| N3 | C18 | C19 | H13 | 173.5° | 63.1° |
| N3 | C18 | C19 | H14 | 67.3° | 176.8° |
| C17 | N3 | C18 | C19 | 65.2° | 58.6° |
| N3 | C17 | C16 | H9 | 119.4° | 120.0° |
| N3 | C17 | C16 | H10 | 119.4° | 119.9° |
| N3 | C17 | C16 | O4 | 60.6° | 56.9° |
| C17 | N3 | C15 | H6 | 76.6° | 53.7° |
| C17 | N3 | C15 | H7 | 166.5° | 173.6° |
| N3 | C17 | H9 | H10 | 121.7° | 120.1° |
| C17 | N3 | C18 | H11 | 54.2° | 61.3° |
| C17 | N3 | C18 | H12 | 175.3° | 178.5° |
| N3 | C17 | C16 | H15 | 59.4° | 176.8° |
| N3 | C17 | C16 | H16 | 179.5° | 63.1° |
| C14 | O3 | C4 | C5 | 93.3° | 180.0° |
| C14 | O3 | C4 | C3 | 86.4° | 0.2° |
| O3 | C14 | H4 | H5 | 117.9° | 120.0° |
| O3 | C14 | C15 | H6 | 136.4° | 175.0° |
| O3 | C14 | C15 | H7 | 106.7° | 55.0° |
| C9 | C10 | C11 | C12 | 179.3° | 179.8° |
| C9 | C10 | C11 | N2 | 0.3° | 0.3° |
| C10 | C9 | C8 | N2 | 1.5° | 0.5° |
| C10 | C9 | C8 | C7 | 178.2° | 179.8° |
| C11 | C10 | C9 | C8 | 1.0° | 0.5° |
| C10 | C11 | C12 | N2 | 179.5° | 180.0° |
| C10 | C11 | N2 | C8 | 0.7° | 0.0° |
| C10 | C11 | N2 | H18 | 179.3° | 179.9° |
| C10 | C11 | C12 | H19 | 90.2° | 90.0° |
| C10 | C11 | C12 | H20 | 149.8° | 29.9° |
| C10 | C11 | C12 | H21 | 29.8° | 150.0° |
| C18 | C19 | O4 | H13 | 120.4° | 119.9° |
| C18 | C19 | O4 | H14 | 120.4° | 120.0° |
| C18 | C19 | O4 | C16 | 49.6° | 58.7° |
| C19 | C18 | H11 | H12 | 121.5° | 120.1° |
| C18 | C19 | H13 | H14 | 118.8° | 120.1° |
| C9 | C8 | N2 | C11 | 1.3° | 0.3° |
| C9 | C8 | N2 | C7 | 177.0° | 179.7° |
| C9 | C8 | C7 | N1 | 15.0° | 179.7° |
| C9 | C8 | C7 | O | 159.4° | 0.3° |
| C9 | C8 | N2 | H18 | 178.7° | 179.8° |
| C19 | O4 | C16 | C17 | 52.7° | 58.7° |
| O4 | C19 | C18 | H11 | 66.3° | 63.1° |
| O4 | C19 | C18 | H12 | 172.6° | 176.8° |
| O4 | C19 | H13 | H14 | 118.8° | 120.1° |
| C19 | O4 | C16 | H15 | 67.2° | 178.6° |
| C19 | O4 | C16 | H16 | 172.6° | 61.3° |
| C17 | C16 | O4 | H15 | 119.9° | 119.9° |
| C17 | C16 | O4 | H16 | 119.9° | 120.0° |
| C16 | C17 | H9 | H10 | 121.7° | 120.1° |
| C17 | C16 | H15 | H16 | 120.2° | 120.1° |
| O4 | C16 | C17 | H9 | 180.0° | 176.8° |
| O4 | C16 | C17 | H10 | 58.9° | 63.0° |
| C16 | O4 | C19 | H13 | 170.0° | 61.3° |
| C16 | O4 | C19 | H14 | 70.8° | 178.7° |
| O4 | C16 | H15 | H16 | 120.3° | 120.1° |
| O3 | C4 | C5 | N | 0.1° | 0.1° |
| O3 | C4 | C5 | C3 | 179.6° | 179.8° |
| O3 | C4 | C5 | C | 179.5° | 179.9° |
| O3 | C4 | C3 | C2 | 179.5° | 179.9° |
| O3 | C4 | C3 | H2 | 0.5° | 0.2° |
| C4 | O3 | C14 | H4 | 97.2° | 60.0° |
| C4 | O3 | C14 | H5 | 21.5° | 60.0° |
| C12 | C11 | N2 | C8 | 179.8° | 180.0° |
| C12 | C11 | N2 | H18 | 0.2° | 0.0° |
| C11 | C12 | H19 | H20 | 120.0° | 120.0° |
| C11 | C12 | H19 | H21 | 120.0° | 120.0° |
| C11 | C12 | H20 | H21 | 120.0° | 120.1° |
| C11 | N2 | C8 | H18 | 180.0° | 179.9° |
| C11 | N2 | C8 | C7 | 178.3° | 180.0° |
| N2 | C11 | C12 | H19 | 90.3° | 90.0° |
| N2 | C11 | C12 | H20 | 29.7° | 150.0° |
| N2 | C11 | C12 | H21 | 149.7° | 29.9° |
| N2 | C8 | C7 | N1 | 168.6° | 0.0° |
| N2 | C8 | C7 | O | 17.0° | 180.0° |
| C8 | C7 | N1 | C6 | 157.8° | 180.0° |
| C8 | C7 | N1 | O | 173.7° | 180.0° |
| C8 | C7 | N1 | H17 | 22.2° | 0.0° |
| C7 | C8 | N2 | H18 | 1.7° | 0.1° |
| N | C5 | C4 | C | 179.4° | 180.0° |
| N | C5 | C4 | C3 | 179.6° | 179.8° |
| C5 | N | C6 | N1 | 179.5° | 180.0° |
| C5 | N | C6 | S | 1.0° | 0.0° |
| N | C5 | C | S | 0.7° | 0.0° |
| N | C5 | C | C1 | 180.0° | 180.0° |
| C6 | N | C5 | C4 | 179.5° | 180.0° |
| N | C6 | N1 | S | 179.5° | 180.0° |
| N | C6 | N1 | C7 | 173.5° | 179.9° |
| C6 | N | C5 | C | 1.0° | 0.0° |
| N | C6 | S | C | 0.5° | 0.0° |
| N | C6 | N1 | H17 | 6.5° | 0.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.2° |
| C4 | C5 | C | S | 179.8° | 180.0° |
| C4 | C5 | C | C1 | 0.5° | 0.1° |
| C5 | C4 | C3 | H2 | 179.2° | 179.9° |
| C3 | C4 | C5 | C | 0.2° | 0.3° |
| C4 | C3 | C2 | H2 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 1.5° | 0.0° |
| C4 | C3 | C2 | C13 | 178.3° | 180.0° |
| C6 | N1 | C7 | H17 | 180.0° | 180.0° |
| C6 | N1 | C7 | O | 15.9° | 0.0° |
| N1 | C6 | S | C | 180.0° | 180.0° |
| C7 | N1 | C6 | S | 6.0° | 0.0° |
| C5 | C | S | C6 | 0.1° | 0.0° |
| C5 | C | S | C1 | 179.2° | 179.9° |
| C5 | C | C1 | C2 | 0.1° | 0.2° |
| C5 | C | C1 | H1 | 179.9° | 180.0° |
| C6 | S | C | C1 | 179.3° | 180.0° |
| S | C6 | N1 | H17 | 174.0° | 180.0° |
| O | C7 | N1 | H17 | 164.1° | 180.0° |
| C3 | C2 | C1 | C | 1.1° | 0.2° |
| C3 | C2 | C1 | C13 | 176.5° | 180.0° |
| C3 | C2 | C13 | O1 | 3.6° | 0.0° |
| C3 | C2 | C13 | O2 | 170.7° | 180.0° |
| C3 | C2 | C1 | H1 | 178.9° | 180.0° |
| S | C | C1 | C2 | 179.0° | 179.7° |
| S | C | C1 | H1 | 1.0° | 0.0° |
| C | C1 | C2 | H1 | 180.0° | 179.8° |
| C | C1 | C2 | C13 | 177.6° | 179.8° |
| C1 | C2 | C13 | O1 | 179.7° | 180.0° |
| C1 | C2 | C13 | O2 | 6.0° | 0.0° |
| C1 | C2 | C3 | H2 | 178.5° | 179.7° |
| C2 | C13 | O1 | O2 | 174.4° | 180.0° |
| C13 | C2 | C1 | H1 | 2.4° | 0.0° |
| C13 | C2 | C3 | H2 | 1.7° | 0.3° |
| C2 | C13 | O2 | H3 | 174.2° | 180.0° |
| O1 | C13 | O2 | H3 | 0.0° | 0.0° |
| H4 | C14 | C15 | H6 | 15.8° | 65.0° |
| H4 | C14 | C15 | H7 | 132.6° | 175.0° |
| H5 | C14 | C15 | H6 | 102.9° | 55.0° |
| H5 | C14 | C15 | H7 | 13.9° | 65.1° |
| H9 | C17 | C16 | H15 | 60.1° | 63.3° |
| H9 | C17 | C16 | H16 | 60.1° | 56.8° |
| H10 | C17 | C16 | H15 | 178.8° | 56.9° |
| H10 | C17 | C16 | H16 | 61.0° | 176.9° |
| H11 | C18 | C19 | H13 | 54.0° | 177.0° |
| H11 | C18 | C19 | H14 | 173.2° | 56.9° |
| H12 | C18 | C19 | H13 | 67.0° | 56.9° |
| H12 | C18 | C19 | H14 | 52.2° | 63.2° |
| H19 | C12 | H20 | H21 | 120.0° | 120.0° |
