5Z0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C17 | doub | 1.30Å | 1.32Å | Aromatic |
| N4 | N3 | sing | 1.26Å | 1.43Å | Aromatic |
| CL1 | C10 | sing | 1.74Å | 1.74Å | |
| C17 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| N3 | C16 | doub | 1.30Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.49Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.32Å | Aromatic |
| C16 | S1 | sing | 1.71Å | 1.77Å | Aromatic |
| C16 | N2 | sing | 1.39Å | 1.44Å | |
| C8 | C7 | doub | 1.39Å | 1.49Å | Aromatic |
| N2 | C15 | sing | 1.35Å | 1.45Å | |
| C11 | C12 | doub | 1.38Å | 1.46Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.53Å | |
| C15 | O1 | doub | 1.21Å | 1.20Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| N1 | C6 | doub | 1.29Å | 1.43Å | |
| N1 | C13 | sing | 1.46Å | 1.47Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.48Å | 1.50Å | |
| C13 | C19 | sing | 1.51Å | 1.50Å | |
| C4 | C3 | sing | 1.51Å | 1.54Å | |
| C5 | C3 | sing | 1.45Å | 1.36Å | Aromatic |
| C5 | C18 | doub | 1.38Å | 1.34Å | Aromatic |
| C19 | N6 | doub | 1.30Å | 1.31Å | Aromatic |
| C19 | N5 | sing | 1.36Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.32Å | 1.29Å | Aromatic |
| N6 | N7 | sing | 1.29Å | 1.39Å | Aromatic |
| C18 | N5 | sing | 1.40Å | 1.42Å | |
| C18 | S2 | sing | 1.71Å | 1.83Å | Aromatic |
| N5 | C20 | sing | 1.35Å | 1.38Å | Aromatic |
| N7 | C20 | doub | 1.31Å | 1.29Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C2 | S2 | sing | 1.75Å | 1.75Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | N4 | N3 | 111.9° | 116.6° |
| N4 | C17 | S1 | 113.6° | 107.7° |
| N4 | C17 | H23 | 123.2° | 126.2° |
| N4 | N3 | C16 | 105.7° | 117.7° |
| CL1 | C10 | C9 | 119.9° | 119.8° |
| CL1 | C10 | C11 | 119.3° | 119.9° |
| C17 | S1 | C16 | 86.0° | 89.4° |
| S1 | C17 | H23 | 123.2° | 126.2° |
| N3 | C16 | S1 | 115.2° | 108.7° |
| N3 | C16 | N2 | 124.5° | 125.7° |
| C10 | C9 | C8 | 119.5° | 120.1° |
| C9 | C10 | C11 | 120.8° | 120.3° |
| C10 | C9 | H8 | 120.3° | 120.0° |
| C9 | C8 | C7 | 118.8° | 119.9° |
| C9 | C8 | H7 | 120.6° | 120.1° |
| C8 | C9 | H8 | 120.3° | 119.9° |
| C10 | C11 | C12 | 119.6° | 120.1° |
| C10 | C11 | H9 | 120.2° | 119.9° |
| S1 | C16 | N2 | 120.3° | 125.6° |
| C16 | N2 | C15 | 122.2° | 120.0° |
| C16 | N2 | H14 | 118.9° | 120.0° |
| C8 | C7 | C12 | 120.5° | 119.8° |
| C8 | C7 | C6 | 118.7° | 120.1° |
| C7 | C8 | H7 | 120.5° | 120.1° |
| N2 | C15 | O1 | 122.2° | 120.0° |
| N2 | C15 | C14 | 113.6° | 120.0° |
| C15 | N2 | H14 | 118.9° | 120.0° |
| C11 | C12 | C7 | 120.7° | 119.9° |
| C12 | C11 | H9 | 120.2° | 120.0° |
| C11 | C12 | H10 | 119.7° | 120.1° |
| C12 | C7 | C6 | 120.8° | 120.1° |
| C7 | C12 | H10 | 119.6° | 120.1° |
| C7 | C6 | N1 | 108.7° | 117.1° |
| C7 | C6 | C5 | 116.2° | 117.1° |
| O1 | C15 | C14 | 124.2° | 120.0° |
| C15 | C14 | C13 | 108.5° | 109.5° |
| C15 | C14 | H12 | 109.7° | 109.4° |
| C15 | C14 | H13 | 109.7° | 109.5° |
| C6 | N1 | C13 | 114.9° | 122.5° |
| N1 | C6 | C5 | 122.2° | 125.9° |
| N1 | C13 | C14 | 109.8° | 109.6° |
| N1 | C13 | C19 | 106.1° | 109.1° |
| N1 | C13 | H11 | 110.0° | 109.5° |
| C14 | C13 | C19 | 111.8° | 109.5° |
| C14 | C13 | H11 | 109.5° | 109.5° |
| C13 | C14 | H12 | 109.7° | 109.5° |
| C13 | C14 | H13 | 109.7° | 109.5° |
| C6 | C5 | C3 | 124.5° | 123.4° |
| C6 | C5 | C18 | 119.1° | 124.8° |
| C13 | C19 | N6 | 130.2° | 127.9° |
| C13 | C19 | N5 | 119.3° | 125.0° |
| C19 | C13 | H11 | 109.6° | 109.5° |
| C4 | C3 | C5 | 123.7° | 123.0° |
| C4 | C3 | C2 | 121.9° | 123.1° |
| C3 | C4 | H4 | 109.5° | 109.4° |
| C3 | C4 | H5 | 109.5° | 109.4° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C5 | C18 | 116.4° | 111.7° |
| C5 | C3 | C2 | 114.4° | 113.9° |
| C5 | C18 | N5 | 136.4° | 124.0° |
| C5 | C18 | S2 | 107.5° | 111.0° |
| N6 | C19 | N5 | 110.4° | 107.0° |
| C19 | N6 | N7 | 106.3° | 109.7° |
| C19 | N5 | C18 | 122.4° | 124.5° |
| C19 | N5 | C20 | 105.0° | 106.5° |
| C3 | C2 | C1 | 130.8° | 124.7° |
| C3 | C2 | S2 | 113.3° | 110.7° |
| N6 | N7 | C20 | 109.3° | 110.0° |
| N5 | C18 | S2 | 115.9° | 124.9° |
| C18 | N5 | C20 | 132.6° | 128.9° |
| C18 | S2 | C2 | 88.2° | 92.6° |
| N5 | C20 | N7 | 109.1° | 106.7° |
| N5 | C20 | C21 | 126.5° | 126.7° |
| N7 | C20 | C21 | 124.4° | 126.6° |
| C1 | C2 | S2 | 115.8° | 124.7° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C20 | C21 | H18 | 109.5° | 109.5° |
| C20 | C21 | H16 | 109.4° | 109.5° |
| C20 | C21 | H17 | 109.4° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H4 | C4 | H6 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H18 | C21 | H16 | 109.5° | 109.5° |
| H18 | C21 | H17 | 109.5° | 109.4° |
| H16 | C21 | H17 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.4° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C17 | S1 | H23 | 180.0° | 180.0° |
| C17 | N4 | N3 | C16 | 26.4° | 0.0° |
| N4 | C17 | S1 | C16 | 18.9° | 0.0° |
| N3 | N4 | C17 | S1 | 30.6° | 0.1° |
| N4 | N3 | C16 | S1 | 12.1° | 0.0° |
| N4 | N3 | C16 | N2 | 167.7° | 180.0° |
| N3 | N4 | C17 | H23 | 149.4° | 180.0° |
| CL1 | C10 | C9 | C11 | 179.5° | 179.6° |
| CL1 | C10 | C9 | C8 | 177.2° | 179.8° |
| CL1 | C10 | C11 | C12 | 176.8° | 180.0° |
| CL1 | C10 | C11 | H9 | 3.2° | 0.4° |
| CL1 | C10 | C9 | H8 | 2.7° | 0.5° |
| C17 | S1 | C16 | N3 | 2.7° | 0.0° |
| C17 | S1 | C16 | N2 | 177.5° | 180.0° |
| N3 | C16 | S1 | N2 | 179.8° | 180.0° |
| N3 | C16 | N2 | C15 | 179.9° | 0.0° |
| N3 | C16 | N2 | H14 | 0.1° | 180.0° |
| C10 | C9 | C8 | H8 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 1.1° | 0.0° |
| C9 | C10 | C11 | C12 | 3.7° | 0.5° |
| C10 | C9 | C8 | H7 | 178.9° | 180.0° |
| C9 | C10 | C11 | H9 | 176.3° | 180.0° |
| C8 | C9 | C10 | C11 | 3.3° | 0.2° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C9 | C8 | C7 | C12 | 0.3° | 0.0° |
| C9 | C8 | C7 | C6 | 178.1° | 179.8° |
| C10 | C11 | C12 | H9 | 180.0° | 179.6° |
| C10 | C11 | C12 | C7 | 2.2° | 0.4° |
| C10 | C11 | C12 | H10 | 177.8° | 179.5° |
| C11 | C10 | C9 | H8 | 176.8° | 180.0° |
| S1 | C16 | N2 | C15 | 0.3° | 180.0° |
| C16 | S1 | C17 | H23 | 161.1° | 180.0° |
| S1 | C16 | N2 | H14 | 179.7° | 0.0° |
| C16 | N2 | C15 | H14 | 180.0° | 180.0° |
| C16 | N2 | C15 | O1 | 3.0° | 0.0° |
| C16 | N2 | C15 | C14 | 179.6° | 180.0° |
| C8 | C7 | C12 | C11 | 0.1° | 0.2° |
| C8 | C7 | C12 | C6 | 178.3° | 179.8° |
| C8 | C7 | C6 | N1 | 55.1° | 32.7° |
| C8 | C7 | C6 | C5 | 162.4° | 147.4° |
| C8 | C7 | C12 | H10 | 179.9° | 179.7° |
| C7 | C8 | C9 | H8 | 178.9° | 179.7° |
| N2 | C15 | O1 | C14 | 177.1° | 179.9° |
| N2 | C15 | C14 | C13 | 167.0° | 180.0° |
| N2 | C15 | C14 | H12 | 73.1° | 60.0° |
| N2 | C15 | C14 | H13 | 47.2° | 60.0° |
| C11 | C12 | C7 | H10 | 180.0° | 179.9° |
| C11 | C12 | C7 | C6 | 178.5° | 180.0° |
| C12 | C7 | C6 | N1 | 126.5° | 147.1° |
| C12 | C7 | C6 | C5 | 16.0° | 32.9° |
| C12 | C7 | C8 | H7 | 179.7° | 179.9° |
| C7 | C12 | C11 | H9 | 177.8° | 180.0° |
| C7 | C6 | N1 | C5 | 139.8° | 180.0° |
| C7 | C6 | N1 | C13 | 176.3° | 175.2° |
| C7 | C6 | C5 | C3 | 60.4° | 36.0° |
| C7 | C6 | C5 | C18 | 119.0° | 142.1° |
| C6 | C7 | C8 | H7 | 1.9° | 0.3° |
| C6 | C7 | C12 | H10 | 1.6° | 0.0° |
| O1 | C15 | C14 | C13 | 15.7° | 0.1° |
| O1 | C15 | C14 | H12 | 104.2° | 120.0° |
| O1 | C15 | C14 | H13 | 135.5° | 120.0° |
| O1 | C15 | N2 | H14 | 177.0° | 180.0° |
| C15 | C14 | C13 | N1 | 71.5° | 65.0° |
| C15 | C14 | C13 | H12 | 119.9° | 119.9° |
| C15 | C14 | C13 | H13 | 119.8° | 120.0° |
| C15 | C14 | C13 | C19 | 171.1° | 175.3° |
| C15 | C14 | C13 | H11 | 49.4° | 55.2° |
| C15 | C14 | H12 | H13 | 120.4° | 120.0° |
| C14 | C15 | N2 | H14 | 0.4° | 0.0° |
| C6 | N1 | C13 | C14 | 149.3° | 57.4° |
| C6 | N1 | C13 | C19 | 89.8° | 62.6° |
| N1 | C6 | C5 | C3 | 162.5° | 144.0° |
| N1 | C6 | C5 | C18 | 18.1° | 37.8° |
| C6 | N1 | C13 | H11 | 28.7° | 177.6° |
| N1 | C13 | C14 | C19 | 117.4° | 119.7° |
| N1 | C13 | C14 | H11 | 120.9° | 120.2° |
| C13 | N1 | C6 | C5 | 36.5° | 4.8° |
| N1 | C13 | C19 | H11 | 118.8° | 119.9° |
| N1 | C13 | C19 | N6 | 111.2° | 120.3° |
| N1 | C13 | C19 | N5 | 63.0° | 59.5° |
| N1 | C13 | C14 | H12 | 168.7° | 54.9° |
| N1 | C13 | C14 | H13 | 48.4° | 175.0° |
| C14 | C13 | C19 | H11 | 121.6° | 120.1° |
| C14 | C13 | C19 | N6 | 8.5° | 119.8° |
| C14 | C13 | C19 | N5 | 177.3° | 60.5° |
| C13 | C14 | H12 | H13 | 120.5° | 120.1° |
| C6 | C5 | C3 | C4 | 1.7° | 3.1° |
| C6 | C5 | C3 | C18 | 179.4° | 178.4° |
| C6 | C5 | C3 | C2 | 178.0° | 176.9° |
| C6 | C5 | C18 | N5 | 6.3° | 4.1° |
| C6 | C5 | C18 | S2 | 179.8° | 176.3° |
| C13 | C19 | N6 | N5 | 174.6° | 179.8° |
| C13 | C19 | N6 | N7 | 175.9° | 179.2° |
| C13 | C19 | N5 | C18 | 2.7° | 1.3° |
| C13 | C19 | N5 | C20 | 175.3° | 179.0° |
| C19 | C13 | C14 | H12 | 51.2° | 64.8° |
| C19 | C13 | C14 | H13 | 69.1° | 55.3° |
| C4 | C3 | C5 | C2 | 179.6° | 180.0° |
| C4 | C3 | C5 | C18 | 178.9° | 178.5° |
| C4 | C3 | C2 | C1 | 0.8° | 0.2° |
| C4 | C3 | C2 | S2 | 177.3° | 179.8° |
| C3 | C4 | H4 | H5 | 120.0° | 119.9° |
| C3 | C4 | H4 | H6 | 120.0° | 120.0° |
| C3 | C4 | H5 | H6 | 120.0° | 120.0° |
| C3 | C5 | C18 | N5 | 174.3° | 177.5° |
| C3 | C5 | C18 | S2 | 0.8° | 2.0° |
| C5 | C3 | C2 | C1 | 178.8° | 179.7° |
| C5 | C3 | C2 | S2 | 3.0° | 0.3° |
| C5 | C3 | C4 | H4 | 90.2° | 95.2° |
| C5 | C3 | C4 | H5 | 149.8° | 144.8° |
| C5 | C3 | C4 | H6 | 29.8° | 24.8° |
| C5 | C18 | N5 | C19 | 30.4° | 33.6° |
| C18 | C5 | C3 | C2 | 1.4° | 1.5° |
| C5 | C18 | N5 | S2 | 173.1° | 179.5° |
| C5 | C18 | N5 | C20 | 147.1° | 146.8° |
| C5 | C18 | S2 | C2 | 1.9° | 1.6° |
| N6 | C19 | N5 | C18 | 178.0° | 178.8° |
| N6 | C19 | N5 | C20 | 0.1° | 0.8° |
| C19 | N6 | N7 | C20 | 2.1° | 0.2° |
| N6 | C19 | C13 | H11 | 130.0° | 0.4° |
| N5 | C19 | N6 | N7 | 1.3° | 0.6° |
| C19 | N5 | C18 | C20 | 177.4° | 179.5° |
| C19 | N5 | C18 | S2 | 142.7° | 145.9° |
| C19 | N5 | C20 | N7 | 1.3° | 0.7° |
| C19 | N5 | C20 | C21 | 179.9° | 179.3° |
| N5 | C19 | C13 | H11 | 55.7° | 179.4° |
| C3 | C2 | S2 | C18 | 2.8° | 0.8° |
| C3 | C2 | C1 | S2 | 178.1° | 180.0° |
| C2 | C3 | C4 | H4 | 90.2° | 84.7° |
| C2 | C3 | C4 | H5 | 29.8° | 35.2° |
| C2 | C3 | C4 | H6 | 149.8° | 155.2° |
| C3 | C2 | C1 | H3 | 178.1° | 180.0° |
| C3 | C2 | C1 | H1 | 61.9° | 60.0° |
| C3 | C2 | C1 | H2 | 58.1° | 60.0° |
| N6 | N7 | C20 | N5 | 2.1° | 0.3° |
| N6 | N7 | C20 | C21 | 179.0° | 179.7° |
| C18 | N5 | C20 | N7 | 179.1° | 178.9° |
| N5 | C18 | S2 | C2 | 177.0° | 177.9° |
| C18 | N5 | C20 | C21 | 2.1° | 1.1° |
| S2 | C18 | N5 | C20 | 39.8° | 33.7° |
| C18 | S2 | C2 | C1 | 178.7° | 179.3° |
| N5 | C20 | N7 | C21 | 178.8° | 180.0° |
| N5 | C20 | C21 | H18 | 178.6° | 90.0° |
| N5 | C20 | C21 | H16 | 61.4° | 150.0° |
| N5 | C20 | C21 | H17 | 58.6° | 30.0° |
| N7 | C20 | C21 | H18 | 0.0° | 90.0° |
| N7 | C20 | C21 | H16 | 120.0° | 30.0° |
| N7 | C20 | C21 | H17 | 120.0° | 150.0° |
| C2 | C1 | H3 | H1 | 120.0° | 119.9° |
| C2 | C1 | H3 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| S2 | C2 | C1 | H3 | 0.0° | 0.1° |
| S2 | C2 | C1 | H1 | 120.0° | 120.0° |
| S2 | C2 | C1 | H2 | 120.0° | 120.0° |
| C20 | C21 | H18 | H16 | 120.0° | 120.1° |
| C20 | C21 | H18 | H17 | 120.0° | 120.0° |
| C20 | C21 | H16 | H17 | 120.0° | 120.0° |
| H4 | C4 | H5 | H6 | 120.0° | 120.1° |
| H7 | C8 | C9 | H8 | 1.1° | 0.3° |
| H11 | C13 | C14 | H12 | 70.4° | 175.1° |
| H11 | C13 | C14 | H13 | 169.3° | 64.8° |
| H18 | C21 | H16 | H17 | 120.0° | 119.9° |
| H3 | C1 | H1 | H2 | 119.9° | 120.0° |
| H9 | C11 | C12 | H10 | 2.2° | 0.1° |
