XTZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.37Å | 1.35Å | |
| N2 | C1 | sing | 1.36Å | 1.34Å | |
| N2 | C16 | sing | 1.35Å | 1.33Å | |
| C1 | N3 | doub | 1.32Å | 1.35Å | |
| O3 | C16 | doub | 1.22Å | 1.24Å | |
| C16 | C3 | sing | 1.41Å | 1.48Å | |
| N3 | C2 | sing | 1.33Å | 1.35Å | |
| C3 | C2 | doub | 1.40Å | 1.48Å | |
| C3 | N4 | sing | 1.36Å | 1.35Å | |
| C2 | N8 | sing | 1.38Å | 1.33Å | |
| N4 | C4 | doub | 1.29Å | 1.36Å | |
| N8 | C15 | sing | 1.47Å | 1.46Å | |
| O2 | S1 | doub | 1.42Å | 1.45Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C15 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| N5 | C6 | sing | 1.40Å | 1.36Å | |
| N5 | C5 | sing | 1.47Å | 1.44Å | |
| S1 | C9 | sing | 1.76Å | 1.62Å | |
| S1 | N6 | sing | 1.66Å | 1.60Å | |
| S1 | O1 | doub | 1.42Å | 1.44Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
| N6 | C10 | sing | 1.39Å | 1.35Å | |
| C7 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | S2 | sing | 1.71Å | 1.72Å | Aromatic |
| C10 | N7 | doub | 1.30Å | 1.36Å | Aromatic |
| S2 | C12 | sing | 1.76Å | 1.74Å | Aromatic |
| N7 | C11 | sing | 1.32Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.33Å | 1.41Å | Aromatic |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| N5 | H7 | sing | 0.97Å | 1.00Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| N6 | H12 | sing | 0.97Å | 1.00Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| N8 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 119.2° | 119.1° |
| N1 | C1 | N3 | 118.9° | 119.1° |
| C1 | N1 | H3 | 120.0° | 120.0° |
| C1 | N1 | H4 | 120.0° | 120.0° |
| C1 | N2 | C16 | 122.7° | 120.5° |
| N2 | C1 | N3 | 121.9° | 121.8° |
| C1 | N2 | H15 | 118.6° | 119.8° |
| N2 | C16 | O3 | 119.3° | 120.9° |
| N2 | C16 | C3 | 119.1° | 118.4° |
| C16 | N2 | H15 | 118.7° | 119.7° |
| C1 | N3 | C2 | 121.9° | 120.9° |
| O3 | C16 | C3 | 121.6° | 120.8° |
| C16 | C3 | C2 | 115.4° | 118.5° |
| C16 | C3 | N4 | 123.5° | 121.6° |
| N3 | C2 | C3 | 118.9° | 120.0° |
| N3 | C2 | N8 | 120.3° | 121.7° |
| C2 | C3 | N4 | 121.1° | 119.9° |
| C3 | C2 | N8 | 120.7° | 118.3° |
| C3 | N4 | C4 | 120.2° | 121.8° |
| C2 | N8 | C15 | 121.0° | 117.4° |
| C2 | N8 | H17 | 105.8° | 121.3° |
| N4 | C4 | C15 | 121.9° | 121.4° |
| N4 | C4 | C5 | 121.7° | 119.3° |
| N8 | C15 | C4 | 115.1° | 109.1° |
| N8 | C15 | H1 | 107.6° | 109.6° |
| N8 | C15 | H16 | 107.6° | 109.6° |
| C15 | N8 | H17 | 105.8° | 121.3° |
| O2 | S1 | C9 | 110.2° | 106.4° |
| O2 | S1 | N6 | 108.1° | 106.4° |
| O2 | S1 | O1 | 108.5° | 123.2° |
| C13 | C14 | C6 | 121.4° | 120.0° |
| C14 | C13 | C9 | 120.8° | 120.1° |
| C13 | C14 | H8 | 119.3° | 120.0° |
| C14 | C13 | H9 | 119.6° | 120.0° |
| C14 | C6 | N5 | 116.8° | 120.1° |
| C14 | C6 | C7 | 119.2° | 119.9° |
| C6 | C14 | H8 | 119.3° | 120.0° |
| C13 | C9 | S1 | 118.0° | 119.9° |
| C13 | C9 | C8 | 117.7° | 120.1° |
| C9 | C13 | H9 | 119.6° | 119.9° |
| C15 | C4 | C5 | 116.3° | 119.3° |
| C4 | C15 | H1 | 107.6° | 109.5° |
| C4 | C15 | H16 | 107.6° | 109.5° |
| C4 | C5 | N5 | 120.3° | 109.5° |
| C4 | C5 | H5 | 106.0° | 109.5° |
| C4 | C5 | H6 | 106.0° | 109.4° |
| C6 | N5 | C5 | 120.8° | 120.0° |
| N5 | C6 | C7 | 124.0° | 120.1° |
| C6 | N5 | H7 | 105.9° | 120.0° |
| N5 | C5 | H5 | 106.0° | 109.5° |
| N5 | C5 | H6 | 106.0° | 109.5° |
| C5 | N5 | H7 | 105.8° | 120.0° |
| C9 | S1 | N6 | 110.7° | 107.2° |
| C9 | S1 | O1 | 110.8° | 106.4° |
| S1 | C9 | C8 | 124.3° | 119.9° |
| N6 | S1 | O1 | 108.5° | 106.4° |
| S1 | N6 | C10 | 122.4° | 120.0° |
| S1 | N6 | H12 | 105.4° | 120.0° |
| C6 | C7 | C8 | 119.2° | 119.9° |
| C6 | C7 | H11 | 120.4° | 120.0° |
| C9 | C8 | C7 | 121.7° | 120.1° |
| C9 | C8 | H10 | 119.2° | 120.0° |
| N6 | C10 | S2 | 121.8° | 125.0° |
| N6 | C10 | N7 | 125.1° | 124.9° |
| C10 | N6 | H12 | 105.4° | 120.0° |
| C7 | C8 | H10 | 119.1° | 119.9° |
| C8 | C7 | H11 | 120.4° | 120.1° |
| S2 | C10 | N7 | 113.1° | 110.1° |
| C10 | S2 | C12 | 91.8° | 90.4° |
| C10 | N7 | C11 | 111.1° | 116.9° |
| S2 | C12 | C11 | 107.7° | 108.1° |
| S2 | C12 | H13 | 126.1° | 125.9° |
| N7 | C11 | C12 | 116.3° | 114.5° |
| N7 | C11 | H14 | 121.9° | 122.7° |
| C11 | C12 | H13 | 126.2° | 125.9° |
| C12 | C11 | H14 | 121.9° | 122.7° |
| H1 | C15 | H16 | 111.2° | 109.5° |
| H3 | N1 | H4 | 120.0° | 120.0° |
| H5 | C5 | H6 | 112.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | N3 | 179.9° | 180.0° |
| N1 | C1 | N2 | C16 | 179.3° | 179.8° |
| N1 | C1 | N3 | C2 | 179.9° | 179.8° |
| C1 | N1 | H3 | H4 | 180.0° | 179.9° |
| N1 | C1 | N2 | H15 | 0.7° | 0.2° |
| C1 | N2 | C16 | H15 | 180.0° | 180.0° |
| C1 | N2 | C16 | O3 | 179.9° | 180.0° |
| C1 | N2 | C16 | C3 | 1.1° | 0.2° |
| N2 | C1 | N3 | C2 | 0.3° | 0.2° |
| N2 | C1 | N1 | H3 | 179.9° | 0.0° |
| N2 | C1 | N1 | H4 | 0.1° | 180.0° |
| C16 | N2 | C1 | N3 | 0.9° | 0.3° |
| N2 | C16 | O3 | C3 | 179.0° | 179.8° |
| N2 | C16 | C3 | C2 | 0.8° | 0.7° |
| N2 | C16 | C3 | N4 | 179.4° | 179.9° |
| C1 | N3 | C2 | C3 | 0.0° | 0.3° |
| C1 | N3 | C2 | N8 | 179.9° | 179.7° |
| N3 | C1 | N1 | H3 | 0.0° | 180.0° |
| N3 | C1 | N1 | H4 | 180.0° | 0.1° |
| N3 | C1 | N2 | H15 | 179.1° | 179.7° |
| O3 | C16 | C3 | C2 | 179.8° | 179.5° |
| O3 | C16 | C3 | N4 | 0.4° | 0.3° |
| O3 | C16 | N2 | H15 | 0.1° | 0.0° |
| C16 | C3 | C2 | N3 | 0.3° | 0.7° |
| C16 | C3 | C2 | N4 | 179.8° | 179.2° |
| C16 | C3 | C2 | N8 | 179.8° | 179.2° |
| C16 | C3 | N4 | C4 | 178.7° | 167.0° |
| C3 | C16 | N2 | H15 | 178.9° | 179.8° |
| N3 | C2 | C3 | N8 | 179.9° | 179.9° |
| N3 | C2 | C3 | N4 | 179.9° | 180.0° |
| N3 | C2 | N8 | C15 | 179.7° | 151.8° |
| N3 | C2 | N8 | H17 | 60.3° | 28.2° |
| C2 | C3 | N4 | C4 | 1.1° | 13.8° |
| C3 | C2 | N8 | C15 | 0.4° | 28.3° |
| C3 | C2 | N8 | H17 | 119.6° | 151.7° |
| N4 | C3 | C2 | N8 | 0.0° | 0.0° |
| C3 | N4 | C4 | C15 | 1.7° | 1.7° |
| C3 | N4 | C4 | C5 | 177.8° | 178.3° |
| C2 | N8 | C15 | H17 | 120.0° | 180.0° |
| C2 | N8 | C15 | C4 | 0.2° | 39.8° |
| C2 | N8 | C15 | H1 | 119.8° | 80.1° |
| C2 | N8 | C15 | H16 | 120.2° | 159.7° |
| N4 | C4 | C15 | N8 | 1.3° | 27.4° |
| N4 | C4 | C15 | C5 | 176.3° | 180.0° |
| N4 | C4 | C5 | N5 | 75.4° | 0.0° |
| N4 | C4 | C15 | H1 | 118.7° | 92.6° |
| N4 | C4 | C5 | H5 | 44.6° | 120.0° |
| N4 | C4 | C5 | H6 | 164.6° | 120.0° |
| N4 | C4 | C15 | H16 | 121.3° | 147.3° |
| N8 | C15 | C4 | H1 | 120.0° | 119.9° |
| N8 | C15 | C4 | H16 | 120.0° | 120.0° |
| N8 | C15 | C4 | C5 | 177.5° | 152.6° |
| N8 | C15 | H1 | H16 | 117.7° | 120.3° |
| O2 | S1 | C9 | C13 | 49.0° | 23.6° |
| O2 | S1 | C9 | N6 | 119.5° | 113.6° |
| O2 | S1 | C9 | O1 | 120.0° | 132.9° |
| O2 | S1 | N6 | O1 | 117.4° | 132.9° |
| O2 | S1 | C9 | C8 | 130.7° | 156.4° |
| O2 | S1 | N6 | C10 | 166.3° | 178.5° |
| O2 | S1 | N6 | H12 | 73.7° | 1.5° |
| C13 | C14 | C6 | H8 | 180.0° | 180.0° |
| C14 | C13 | C9 | H9 | 180.0° | 180.0° |
| C13 | C14 | C6 | N5 | 179.9° | 180.0° |
| C14 | C13 | C9 | S1 | 179.7° | 180.0° |
| C13 | C14 | C6 | C7 | 0.2° | 0.3° |
| C14 | C13 | C9 | C8 | 0.0° | 0.1° |
| C6 | C14 | C13 | C9 | 0.1° | 0.0° |
| C14 | C6 | N5 | C7 | 179.8° | 179.7° |
| C14 | C6 | N5 | C5 | 141.7° | 0.3° |
| C14 | C6 | C7 | C8 | 0.2° | 0.5° |
| C14 | C6 | N5 | H7 | 21.8° | 179.7° |
| C6 | C14 | C13 | H9 | 179.9° | 180.0° |
| C14 | C6 | C7 | H11 | 179.8° | 179.7° |
| C13 | C9 | S1 | C8 | 179.8° | 180.0° |
| C13 | C9 | S1 | N6 | 70.5° | 90.0° |
| C13 | C9 | S1 | O1 | 169.1° | 156.5° |
| C13 | C9 | C8 | C7 | 0.1° | 0.2° |
| C9 | C13 | C14 | H8 | 179.9° | 179.9° |
| C13 | C9 | C8 | H10 | 179.9° | 180.0° |
| C15 | C4 | C5 | N5 | 108.3° | 180.0° |
| C4 | C15 | H1 | H16 | 117.7° | 120.1° |
| C15 | C4 | C5 | H5 | 131.7° | 60.0° |
| C15 | C4 | C5 | H6 | 11.7° | 60.0° |
| C4 | C15 | N8 | H17 | 120.2° | 140.2° |
| C4 | C5 | N5 | C6 | 127.2° | 180.0° |
| C4 | C5 | N5 | H5 | 120.0° | 120.0° |
| C4 | C5 | N5 | H6 | 120.0° | 120.0° |
| C5 | C4 | C15 | H1 | 57.5° | 87.4° |
| C4 | C5 | H5 | H6 | 115.5° | 120.0° |
| C4 | C5 | N5 | H7 | 7.2° | 0.0° |
| C5 | C4 | C15 | H16 | 62.5° | 32.7° |
| C6 | N5 | C5 | H7 | 120.0° | 180.0° |
| N5 | C6 | C7 | C8 | 180.0° | 179.7° |
| C6 | N5 | C5 | H5 | 7.2° | 60.0° |
| C6 | N5 | C5 | H6 | 112.8° | 60.0° |
| N5 | C6 | C14 | H8 | 0.1° | 0.0° |
| N5 | C6 | C7 | H11 | 0.0° | 0.0° |
| C5 | N5 | C6 | C7 | 38.4° | 180.0° |
| N5 | C5 | H5 | H6 | 115.6° | 120.0° |
| C9 | S1 | N6 | O1 | 121.8° | 113.5° |
| C9 | S1 | N6 | C10 | 72.9° | 65.0° |
| S1 | C9 | C8 | C7 | 179.7° | 179.7° |
| S1 | C9 | C13 | H9 | 0.3° | 0.0° |
| S1 | C9 | C8 | H10 | 0.3° | 0.1° |
| C9 | S1 | N6 | H12 | 47.1° | 115.0° |
| N6 | S1 | C9 | C8 | 109.8° | 90.0° |
| S1 | N6 | C10 | H12 | 120.0° | 180.0° |
| S1 | N6 | C10 | S2 | 172.0° | 180.0° |
| S1 | N6 | C10 | N7 | 8.6° | 0.3° |
| O1 | S1 | C9 | C8 | 10.7° | 23.6° |
| O1 | S1 | N6 | C10 | 48.9° | 48.5° |
| O1 | S1 | N6 | H12 | 168.9° | 131.5° |
| C6 | C7 | C8 | C9 | 0.0° | 0.5° |
| C6 | C7 | C8 | H11 | 180.0° | 179.7° |
| C7 | C6 | N5 | H7 | 158.4° | 0.0° |
| C7 | C6 | C14 | H8 | 179.7° | 179.8° |
| C6 | C7 | C8 | H10 | 180.0° | 179.7° |
| C9 | C8 | C7 | H10 | 180.0° | 179.8° |
| C8 | C9 | C13 | H9 | 180.0° | 179.9° |
| C9 | C8 | C7 | H11 | 180.0° | 179.8° |
| N6 | C10 | S2 | N7 | 179.5° | 179.7° |
| N6 | C10 | S2 | C12 | 179.7° | 180.0° |
| N6 | C10 | N7 | C11 | 179.6° | 179.8° |
| S2 | C10 | N7 | C11 | 0.2° | 0.5° |
| C10 | S2 | C12 | C11 | 0.1° | 0.1° |
| S2 | C10 | N6 | H12 | 68.0° | 0.0° |
| C10 | S2 | C12 | H13 | 179.9° | 180.0° |
| N7 | C10 | S2 | C12 | 0.2° | 0.3° |
| C10 | N7 | C11 | C12 | 0.1° | 0.4° |
| N7 | C10 | N6 | H12 | 111.4° | 179.7° |
| C10 | N7 | C11 | H14 | 179.9° | 179.7° |
| S2 | C12 | C11 | N7 | 0.1° | 0.2° |
| S2 | C12 | C11 | H13 | 180.0° | 179.9° |
| S2 | C12 | C11 | H14 | 179.9° | 180.0° |
| N7 | C11 | C12 | H14 | 180.0° | 179.9° |
| N7 | C11 | C12 | H13 | 180.0° | 179.7° |
| H1 | C15 | N8 | H17 | 0.2° | 99.9° |
| H5 | C5 | N5 | H7 | 112.8° | 120.0° |
| H6 | C5 | N5 | H7 | 127.2° | 120.0° |
| H8 | C14 | C13 | H9 | 0.1° | 0.1° |
| H10 | C8 | C7 | H11 | 0.0° | 0.0° |
| H13 | C12 | C11 | H14 | 0.0° | 0.1° |
| H16 | C15 | N8 | H17 | 119.8° | 20.3° |
