D01
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C8 | sing | 1.37Å | 1.33Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | doub | 1.39Å | 1.36Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.44Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | CL1 | sing | 1.74Å | 1.74Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.47Å | 1.46Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | S1 | sing | 1.76Å | 1.68Å | |
| S1 | O1 | doub | 1.42Å | 1.46Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | N2 | sing | 1.66Å | 1.73Å | |
| N2 | C9 | sing | 1.47Å | 1.45Å | |
| N2 | C20 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | N3 | sing | 1.47Å | 1.46Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| N3 | C11 | sing | 1.35Å | 1.37Å | |
| N3 | C19 | sing | 1.47Å | 1.47Å | |
| C11 | O3 | doub | 1.22Å | 1.23Å | |
| C11 | C12 | sing | 1.47Å | 1.39Å | |
| C12 | C13 | doub | 1.36Å | 1.41Å | Aromatic |
| C12 | S2 | sing | 1.78Å | 1.71Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.41Å | 1.43Å | Aromatic |
| C14 | N4 | sing | 1.35Å | 1.38Å | Aromatic |
| C15 | S2 | sing | 1.77Å | 1.68Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | N4 | doub | 1.31Å | 1.31Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N4 | O4 | sing | 1.42Å | 1.30Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C8 | 107.1° | 109.9° |
| C1 | N1 | HN1 | 126.5° | 125.1° |
| N1 | C1 | C2 | 131.8° | 133.4° |
| N1 | C1 | C6 | 107.5° | 107.1° |
| C8 | N1 | HN1 | 126.4° | 125.1° |
| N1 | C8 | C7 | 115.1° | 110.0° |
| N1 | C8 | S1 | 114.8° | 125.1° |
| C2 | C1 | C6 | 120.7° | 119.5° |
| C1 | C2 | C3 | 118.7° | 119.9° |
| C1 | C2 | H2 | 120.6° | 120.0° |
| C1 | C6 | C5 | 120.1° | 120.0° |
| C1 | C6 | C7 | 107.1° | 106.1° |
| C3 | C2 | H2 | 120.7° | 120.1° |
| C2 | C3 | C4 | 120.7° | 120.7° |
| C2 | C3 | H3 | 119.7° | 119.7° |
| C4 | C3 | H3 | 119.7° | 119.6° |
| C3 | C4 | CL1 | 118.6° | 119.9° |
| C3 | C4 | C5 | 120.8° | 120.3° |
| CL1 | C4 | C5 | 120.6° | 119.8° |
| C4 | C5 | C6 | 119.0° | 119.6° |
| C4 | C5 | H5 | 120.5° | 120.2° |
| C6 | C5 | H5 | 120.5° | 120.2° |
| C5 | C6 | C7 | 132.8° | 134.0° |
| C6 | C7 | C8 | 103.2° | 107.0° |
| C6 | C7 | H7 | 128.4° | 126.5° |
| C8 | C7 | H7 | 128.4° | 126.5° |
| C7 | C8 | S1 | 130.1° | 125.0° |
| C8 | S1 | O1 | 105.6° | 105.8° |
| C8 | S1 | O2 | 108.7° | 105.7° |
| C8 | S1 | N2 | 106.1° | 107.4° |
| O1 | S1 | O2 | 123.2° | 125.4° |
| O1 | S1 | N2 | 105.3° | 105.8° |
| O2 | S1 | N2 | 106.7° | 105.7° |
| S1 | N2 | C9 | 117.1° | 120.6° |
| S1 | N2 | C20 | 119.7° | 120.6° |
| C9 | N2 | C20 | 109.7° | 118.8° |
| N2 | C9 | C10 | 109.0° | 108.6° |
| N2 | C9 | H91 | 109.6° | 109.6° |
| N2 | C9 | H92 | 109.7° | 109.6° |
| N2 | C20 | C19 | 108.6° | 108.7° |
| N2 | C20 | H201 | 109.8° | 109.6° |
| N2 | C20 | H202 | 109.9° | 109.7° |
| C10 | C9 | H91 | 109.6° | 109.6° |
| C10 | C9 | H92 | 109.7° | 109.6° |
| C9 | C10 | N3 | 111.4° | 108.6° |
| C9 | C10 | H101 | 108.8° | 109.6° |
| C9 | C10 | H102 | 108.4° | 109.6° |
| H91 | C9 | H92 | 109.1° | 109.8° |
| N3 | C10 | H101 | 108.9° | 109.6° |
| N3 | C10 | H102 | 108.4° | 109.6° |
| C10 | N3 | C11 | 123.6° | 120.6° |
| C10 | N3 | C19 | 116.8° | 118.8° |
| H101 | C10 | H102 | 110.9° | 109.8° |
| C11 | N3 | C19 | 115.4° | 120.6° |
| N3 | C11 | O3 | 117.9° | 120.0° |
| N3 | C11 | C12 | 124.3° | 120.0° |
| N3 | C19 | C20 | 111.6° | 108.9° |
| N3 | C19 | H191 | 108.8° | 109.7° |
| N3 | C19 | H192 | 108.3° | 109.3° |
| O3 | C11 | C12 | 117.7° | 120.1° |
| C11 | C12 | C13 | 133.2° | 128.5° |
| C11 | C12 | S2 | 117.8° | 128.6° |
| C13 | C12 | S2 | 109.0° | 102.9° |
| C12 | C13 | C14 | 112.6° | 119.9° |
| C12 | C13 | H13 | 123.7° | 120.0° |
| C12 | S2 | C15 | 96.5° | 98.3° |
| C14 | C13 | H13 | 123.7° | 120.1° |
| C13 | C14 | C15 | 112.9° | 115.3° |
| C13 | C14 | N4 | 130.4° | 127.9° |
| C15 | C14 | N4 | 116.6° | 116.7° |
| C14 | C15 | S2 | 109.0° | 103.5° |
| C14 | C15 | C16 | 117.6° | 121.9° |
| C14 | N4 | C18 | 123.8° | 122.5° |
| C14 | N4 | O4 | 120.3° | 118.7° |
| S2 | C15 | C16 | 133.4° | 134.5° |
| C15 | C16 | C17 | 122.1° | 118.0° |
| C15 | C16 | H16 | 118.9° | 121.0° |
| C17 | C16 | H16 | 119.0° | 121.0° |
| C16 | C17 | C18 | 117.1° | 118.5° |
| C16 | C17 | H17 | 121.5° | 120.7° |
| C18 | C17 | H17 | 121.5° | 120.8° |
| C17 | C18 | N4 | 122.9° | 122.4° |
| C17 | C18 | H18 | 118.6° | 118.8° |
| N4 | C18 | H18 | 118.6° | 118.8° |
| C18 | N4 | O4 | 115.9° | 118.7° |
| C20 | C19 | H191 | 108.8° | 109.6° |
| C20 | C19 | H192 | 108.3° | 109.6° |
| C19 | C20 | H201 | 109.8° | 109.7° |
| C19 | C20 | H202 | 109.9° | 109.5° |
| H191 | C19 | H192 | 111.2° | 109.7° |
| H201 | C20 | H202 | 108.8° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C8 | HN1 | 180.0° | 179.9° |
| N1 | C1 | C2 | C6 | 179.1° | 180.0° |
| N1 | C1 | C2 | C3 | 179.2° | 180.0° |
| N1 | C1 | C2 | H2 | 0.8° | 0.1° |
| N1 | C1 | C6 | C5 | 179.4° | 180.0° |
| N1 | C1 | C6 | C7 | 0.7° | 0.2° |
| C1 | N1 | C8 | C7 | 0.1° | 0.2° |
| C1 | N1 | C8 | S1 | 179.4° | 179.9° |
| C8 | N1 | C1 | C2 | 179.7° | 180.0° |
| C8 | N1 | C1 | C6 | 0.5° | 0.0° |
| N1 | C8 | C7 | C6 | 0.3° | 0.4° |
| N1 | C8 | C7 | S1 | 179.2° | 179.7° |
| N1 | C8 | C7 | H7 | 179.7° | 179.7° |
| N1 | C8 | S1 | O1 | 33.4° | 157.4° |
| N1 | C8 | S1 | O2 | 167.4° | 22.6° |
| N1 | C8 | S1 | N2 | 78.2° | 90.0° |
| HN1 | N1 | C1 | C2 | 0.3° | 0.0° |
| HN1 | N1 | C1 | C6 | 179.5° | 179.9° |
| HN1 | N1 | C8 | C7 | 179.9° | 179.7° |
| HN1 | N1 | C8 | S1 | 0.6° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.5° | 0.0° |
| C1 | C2 | C3 | H3 | 178.5° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | C7 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 1.7° | 0.0° |
| C6 | C1 | C2 | H2 | 178.3° | 179.9° |
| C1 | C6 | C5 | C4 | 1.8° | 0.0° |
| C1 | C6 | C5 | C7 | 179.9° | 179.6° |
| C1 | C6 | C5 | H5 | 178.2° | 180.0° |
| C1 | C6 | C7 | C8 | 0.6° | 0.4° |
| C1 | C6 | C7 | H7 | 179.4° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | CL1 | 178.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| H2 | C2 | C3 | C4 | 178.5° | 179.9° |
| H2 | C2 | C3 | H3 | 1.5° | 0.1° |
| C3 | C4 | CL1 | C5 | 178.3° | 180.0° |
| C3 | C4 | C5 | C6 | 2.0° | 0.0° |
| C3 | C4 | C5 | H5 | 178.0° | 179.9° |
| H3 | C3 | C4 | CL1 | 1.3° | 0.0° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| CL1 | C4 | C5 | C6 | 179.7° | 180.0° |
| CL1 | C4 | C5 | H5 | 0.3° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 178.1° | 179.7° |
| C5 | C6 | C7 | C8 | 179.5° | 180.0° |
| C5 | C6 | C7 | H7 | 0.5° | 0.1° |
| H5 | C5 | C6 | C7 | 1.9° | 0.4° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | S1 | 178.9° | 179.9° |
| C7 | C8 | S1 | O1 | 145.8° | 22.3° |
| C7 | C8 | S1 | O2 | 11.8° | 157.1° |
| C7 | C8 | S1 | N2 | 102.7° | 90.3° |
| H7 | C7 | C8 | S1 | 1.1° | 0.0° |
| C8 | S1 | O1 | O2 | 125.6° | 123.2° |
| C8 | S1 | O1 | N2 | 112.1° | 113.8° |
| C8 | S1 | O2 | N2 | 114.0° | 113.7° |
| C8 | S1 | N2 | C9 | 58.3° | 90.0° |
| C8 | S1 | N2 | C20 | 78.4° | 90.0° |
| O1 | S1 | O2 | N2 | 121.7° | 123.1° |
| O1 | S1 | N2 | C9 | 170.0° | 22.7° |
| O1 | S1 | N2 | C20 | 33.3° | 157.4° |
| O2 | S1 | N2 | C9 | 57.5° | 157.4° |
| O2 | S1 | N2 | C20 | 165.8° | 22.6° |
| S1 | N2 | C9 | C20 | 140.7° | 180.0° |
| S1 | N2 | C9 | C10 | 153.3° | 124.8° |
| S1 | N2 | C9 | H91 | 33.3° | 5.0° |
| S1 | N2 | C9 | H92 | 86.5° | 115.5° |
| S1 | N2 | C20 | C19 | 155.9° | 124.9° |
| S1 | N2 | C20 | H201 | 84.1° | 5.1° |
| S1 | N2 | C20 | H202 | 35.6° | 115.4° |
| N2 | C9 | C10 | H91 | 120.0° | 119.7° |
| N2 | C9 | C10 | H92 | 120.2° | 119.8° |
| N2 | C9 | H91 | H92 | 120.2° | 120.4° |
| N2 | C9 | C10 | N3 | 54.3° | 49.5° |
| N2 | C9 | C10 | H101 | 65.7° | 70.3° |
| N2 | C9 | C10 | H102 | 173.5° | 169.2° |
| C9 | N2 | C20 | C19 | 64.6° | 55.1° |
| C9 | N2 | C20 | H201 | 55.5° | 175.0° |
| C9 | N2 | C20 | H202 | 175.1° | 64.5° |
| C20 | N2 | C9 | C10 | 66.0° | 55.3° |
| C20 | N2 | C9 | H91 | 174.0° | 175.0° |
| C20 | N2 | C9 | H92 | 54.2° | 64.5° |
| N2 | C20 | C19 | N3 | 52.0° | 49.2° |
| N2 | C20 | C19 | H201 | 120.0° | 119.8° |
| N2 | C20 | C19 | H202 | 120.3° | 119.8° |
| N2 | C20 | C19 | H191 | 68.0° | 169.2° |
| N2 | C20 | C19 | H192 | 171.1° | 70.3° |
| N2 | C20 | H201 | H202 | 120.4° | 120.5° |
| C10 | C9 | H91 | H92 | 120.2° | 120.5° |
| C9 | C10 | N3 | H101 | 120.0° | 119.8° |
| C9 | C10 | N3 | H102 | 119.2° | 119.7° |
| C9 | C10 | H101 | H102 | 119.2° | 120.4° |
| C9 | C10 | N3 | C11 | 110.7° | 124.7° |
| C9 | C10 | N3 | C19 | 45.0° | 55.0° |
| H91 | C9 | C10 | N3 | 174.3° | 169.1° |
| H91 | C9 | C10 | H101 | 54.3° | 49.4° |
| H91 | C9 | C10 | H102 | 66.5° | 71.1° |
| H92 | C9 | C10 | N3 | 65.9° | 70.3° |
| H92 | C9 | C10 | H101 | 174.1° | 170.0° |
| H92 | C9 | C10 | H102 | 53.3° | 49.4° |
| N3 | C10 | H101 | H102 | 119.2° | 120.4° |
| C10 | N3 | C11 | C19 | 156.0° | 179.7° |
| C10 | N3 | C11 | O3 | 162.0° | 7.5° |
| C10 | N3 | C11 | C12 | 13.3° | 172.5° |
| C10 | N3 | C19 | C20 | 44.1° | 54.9° |
| C10 | N3 | C19 | H191 | 75.9° | 174.8° |
| C10 | N3 | C19 | H192 | 163.2° | 64.8° |
| H101 | C10 | N3 | C11 | 129.3° | 115.5° |
| H101 | C10 | N3 | C19 | 75.0° | 64.8° |
| H102 | C10 | N3 | C11 | 8.5° | 5.0° |
| H102 | C10 | N3 | C19 | 164.2° | 174.7° |
| N3 | C11 | O3 | C12 | 175.6° | 180.0° |
| N3 | C11 | C12 | C13 | 71.6° | 160.4° |
| N3 | C11 | C12 | S2 | 106.9° | 19.5° |
| C11 | N3 | C19 | C20 | 113.6° | 124.8° |
| C11 | N3 | C19 | H191 | 126.4° | 4.9° |
| C11 | N3 | C19 | H192 | 5.4° | 115.5° |
| C19 | N3 | C11 | O3 | 5.9° | 172.2° |
| C19 | N3 | C11 | C12 | 169.4° | 7.8° |
| N3 | C19 | C20 | H191 | 120.0° | 120.0° |
| N3 | C19 | C20 | H192 | 119.1° | 119.5° |
| N3 | C19 | H191 | H192 | 119.1° | 120.1° |
| N3 | C19 | C20 | H201 | 68.0° | 169.0° |
| N3 | C19 | C20 | H202 | 172.3° | 70.5° |
| O3 | C11 | C12 | C13 | 113.1° | 19.6° |
| O3 | C11 | C12 | S2 | 68.4° | 160.4° |
| C11 | C12 | C13 | S2 | 178.6° | 180.0° |
| C11 | C12 | C13 | C14 | 178.9° | 179.8° |
| C11 | C12 | C13 | H13 | 1.0° | 0.0° |
| C11 | C12 | S2 | C15 | 179.3° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.0° | 0.4° |
| C12 | C13 | C14 | N4 | 178.0° | 179.7° |
| C13 | C12 | S2 | C15 | 0.5° | 0.0° |
| S2 | C12 | C13 | C14 | 0.4° | 0.2° |
| S2 | C12 | C13 | H13 | 179.6° | 180.0° |
| C12 | S2 | C15 | C14 | 0.5° | 0.2° |
| C12 | S2 | C15 | C16 | 179.3° | 180.0° |
| C13 | C14 | C15 | N4 | 178.3° | 179.3° |
| C13 | C14 | C15 | S2 | 0.4° | 0.4° |
| C13 | C14 | C15 | C16 | 179.5° | 179.8° |
| C13 | C14 | N4 | C18 | 179.4° | 179.7° |
| C13 | C14 | N4 | O4 | 1.2° | 0.6° |
| H13 | C13 | C14 | C15 | 180.0° | 179.8° |
| H13 | C13 | C14 | N4 | 2.0° | 0.6° |
| C14 | C15 | S2 | C16 | 179.8° | 179.8° |
| C14 | C15 | C16 | C17 | 0.7° | 0.2° |
| C14 | C15 | C16 | H16 | 179.3° | 179.8° |
| C15 | C14 | N4 | C18 | 2.7° | 0.5° |
| C15 | C14 | N4 | O4 | 179.2° | 179.8° |
| N4 | C14 | C15 | S2 | 178.6° | 179.7° |
| N4 | C14 | C15 | C16 | 1.2° | 0.5° |
| C14 | N4 | C18 | C17 | 2.3° | 0.2° |
| C14 | N4 | C18 | O4 | 178.2° | 179.7° |
| C14 | N4 | C18 | H18 | 177.7° | 179.8° |
| S2 | C15 | C16 | C17 | 179.5° | 180.0° |
| S2 | C15 | C16 | H16 | 0.5° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.3° | 0.0° |
| C15 | C16 | C17 | H17 | 178.8° | 179.9° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | N4 | 0.2° | 0.0° |
| C16 | C17 | C18 | H18 | 179.8° | 180.0° |
| H16 | C16 | C17 | C18 | 178.7° | 180.0° |
| H16 | C16 | C17 | H17 | 1.2° | 0.0° |
| C17 | C18 | N4 | H18 | 180.0° | 180.0° |
| C17 | C18 | N4 | O4 | 179.5° | 180.0° |
| H17 | C17 | C18 | N4 | 179.8° | 180.0° |
| H17 | C17 | C18 | H18 | 0.2° | 0.0° |
| H18 | C18 | N4 | O4 | 0.5° | 0.0° |
| C20 | C19 | H191 | H192 | 119.1° | 120.4° |
| C19 | C20 | H201 | H202 | 120.4° | 120.3° |
| H191 | C19 | C20 | H201 | 172.0° | 71.0° |
| H191 | C19 | C20 | H202 | 52.3° | 49.4° |
| H192 | C19 | C20 | H201 | 51.1° | 49.5° |
| H192 | C19 | C20 | H202 | 68.6° | 169.9° |
