8XI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C15 | doub | 1.22Å | 1.25Å | |
| C15 | C2 | sing | 1.47Å | 1.48Å | |
| C15 | O4 | sing | 1.35Å | 1.24Å | |
| C1 | N1 | sing | 1.32Å | 1.27Å | |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C6 | sing | 1.50Å | 1.48Å | |
| N1 | C2 | sing | 1.41Å | 1.35Å | |
| N1 | C5 | sing | 1.49Å | 1.45Å | |
| C2 | C3 | doub | 1.33Å | 1.35Å | |
| CL1 | C3 | sing | 1.74Å | 1.76Å | |
| C6 | C5 | sing | 1.51Å | 1.58Å | |
| C6 | N2 | sing | 1.46Å | 1.46Å | |
| C5 | S1 | sing | 1.83Å | 1.74Å | |
| C3 | C4 | sing | 1.49Å | 1.55Å | |
| O2 | C7 | doub | 1.21Å | 1.23Å | |
| N2 | C7 | sing | 1.35Å | 1.35Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C4 | S1 | sing | 1.82Å | 1.76Å | |
| C8 | N3 | sing | 1.47Å | 1.48Å | |
| C8 | C9 | sing | 1.51Å | 1.47Å | |
| C10 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| O4 | H3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | H10 | sing | 1.01Å | 1.00Å | |
| N3 | H11 | sing | 1.01Å | 1.00Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C15 | C2 | 119.3° | 120.0° |
| O3 | C15 | O4 | 121.6° | 120.0° |
| C2 | C15 | O4 | 119.1° | 120.0° |
| C15 | C2 | N1 | 118.9° | 119.9° |
| C15 | C2 | C3 | 121.5° | 119.8° |
| C15 | O4 | H3 | 109.5° | 117.0° |
| N1 | C1 | O1 | 128.5° | 133.6° |
| N1 | C1 | C6 | 93.4° | 92.7° |
| C1 | N1 | C2 | 125.4° | 140.8° |
| C1 | N1 | C5 | 98.9° | 92.1° |
| O1 | C1 | C6 | 125.6° | 133.6° |
| C1 | C6 | C5 | 85.1° | 84.4° |
| C1 | C6 | N2 | 113.2° | 114.1° |
| C1 | C6 | H7 | 115.9° | 114.0° |
| C2 | N1 | C5 | 126.3° | 127.0° |
| N1 | C2 | C3 | 119.7° | 120.3° |
| N1 | C5 | C6 | 82.5° | 86.3° |
| N1 | C5 | S1 | 106.7° | 106.4° |
| N1 | C5 | H6 | 119.9° | 115.4° |
| C2 | C3 | CL1 | 119.1° | 116.0° |
| C2 | C3 | C4 | 121.4° | 128.0° |
| CL1 | C3 | C4 | 119.3° | 116.0° |
| C5 | C6 | N2 | 108.1° | 113.9° |
| C6 | C5 | S1 | 111.7° | 115.6° |
| C6 | C5 | H6 | 117.2° | 115.6° |
| C5 | C6 | H7 | 114.0° | 114.2° |
| C6 | N2 | C7 | 119.8° | 120.0° |
| N2 | C6 | H7 | 116.3° | 113.3° |
| C6 | N2 | H8 | 120.1° | 120.0° |
| C5 | S1 | C4 | 106.7° | 100.8° |
| S1 | C5 | H6 | 114.6° | 114.1° |
| C3 | C4 | S1 | 110.6° | 112.0° |
| C3 | C4 | H4 | 109.2° | 109.0° |
| C3 | C4 | H5 | 109.2° | 109.0° |
| O2 | C7 | N2 | 123.0° | 120.0° |
| O2 | C7 | C8 | 120.0° | 120.0° |
| N2 | C7 | C8 | 116.9° | 120.0° |
| C7 | N2 | H8 | 120.1° | 120.0° |
| C7 | C8 | N3 | 109.5° | 109.5° |
| C7 | C8 | C9 | 108.6° | 109.4° |
| C7 | C8 | H9 | 109.6° | 109.4° |
| S1 | C4 | H4 | 109.2° | 108.9° |
| S1 | C4 | H5 | 109.2° | 109.0° |
| N3 | C8 | C9 | 109.3° | 109.5° |
| N3 | C8 | H9 | 109.8° | 109.5° |
| C8 | N3 | H10 | 109.5° | 111.0° |
| C8 | N3 | H11 | 109.5° | 111.0° |
| C8 | C9 | C10 | 120.0° | 120.0° |
| C8 | C9 | C14 | 119.7° | 120.0° |
| C9 | C8 | H9 | 110.0° | 109.5° |
| C9 | C10 | C11 | 119.8° | 120.0° |
| C10 | C9 | C14 | 120.2° | 120.0° |
| C9 | C10 | H17 | 120.1° | 120.0° |
| C10 | C11 | C12 | 119.7° | 120.0° |
| C10 | C11 | H16 | 120.1° | 120.0° |
| C11 | C10 | H17 | 120.1° | 120.0° |
| C9 | C14 | C13 | 120.0° | 120.0° |
| C9 | C14 | H13 | 120.0° | 120.0° |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C11 | C12 | H15 | 119.8° | 120.0° |
| C12 | C11 | H16 | 120.1° | 120.1° |
| C14 | C13 | C12 | 119.9° | 120.0° |
| C13 | C14 | H13 | 120.0° | 120.0° |
| C14 | C13 | H14 | 120.0° | 120.0° |
| C12 | C13 | H14 | 120.0° | 120.0° |
| C13 | C12 | H15 | 119.8° | 120.0° |
| H4 | C4 | H5 | 109.5° | 108.9° |
| H10 | N3 | H11 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C15 | C2 | O4 | 179.1° | 180.0° |
| O3 | C15 | C2 | N1 | 98.7° | 0.0° |
| O3 | C15 | C2 | C3 | 82.5° | 180.0° |
| O3 | C15 | O4 | H3 | 0.0° | 0.0° |
| C15 | C2 | N1 | C1 | 31.5° | 22.0° |
| C15 | C2 | N1 | C3 | 178.9° | 180.0° |
| C15 | C2 | N1 | C5 | 170.6° | 163.9° |
| C15 | C2 | C3 | CL1 | 38.3° | 2.2° |
| C15 | C2 | C3 | C4 | 136.4° | 177.7° |
| C2 | C15 | O4 | H3 | 179.0° | 180.0° |
| O4 | C15 | C2 | N1 | 82.2° | 180.0° |
| O4 | C15 | C2 | C3 | 96.6° | 0.0° |
| N1 | C1 | O1 | C6 | 131.5° | 179.7° |
| C1 | N1 | C2 | C5 | 139.1° | 174.1° |
| C1 | N1 | C2 | C3 | 147.3° | 158.0° |
| N1 | C1 | C6 | C5 | 2.0° | 16.2° |
| N1 | C1 | C6 | N2 | 109.7° | 97.4° |
| C1 | N1 | C5 | S1 | 108.4° | 132.0° |
| C1 | N1 | C5 | H6 | 119.2° | 100.3° |
| N1 | C1 | C6 | H7 | 112.4° | 130.3° |
| O1 | C1 | N1 | C2 | 7.5° | 21.4° |
| O1 | C1 | N1 | C5 | 140.2° | 163.3° |
| O1 | C1 | C6 | C5 | 142.0° | 163.5° |
| O1 | C1 | C6 | N2 | 34.4° | 82.8° |
| O1 | C1 | C6 | H7 | 103.6° | 49.5° |
| C6 | C1 | N1 | C2 | 150.0° | 158.8° |
| C1 | C6 | C5 | N2 | 112.8° | 113.9° |
| C1 | C6 | C5 | H7 | 116.2° | 113.9° |
| C1 | C6 | N2 | H7 | 137.8° | 132.6° |
| C1 | C6 | C5 | S1 | 103.2° | 120.9° |
| C1 | C6 | N2 | C7 | 113.0° | 104.5° |
| C1 | C6 | C5 | H6 | 121.6° | 102.1° |
| C1 | C6 | N2 | H8 | 67.0° | 75.5° |
| N1 | C2 | C3 | CL1 | 142.9° | 177.8° |
| C2 | N1 | C5 | C6 | 149.4° | 159.9° |
| C2 | N1 | C5 | S1 | 38.9° | 44.2° |
| N1 | C2 | C3 | C4 | 42.4° | 2.2° |
| C2 | N1 | C5 | H6 | 93.5° | 83.4° |
| C5 | N1 | C2 | C3 | 8.2° | 16.1° |
| N1 | C5 | C6 | S1 | 105.0° | 106.4° |
| N1 | C5 | C6 | H6 | 119.8° | 116.5° |
| N1 | C5 | C6 | N2 | 114.6° | 99.4° |
| N1 | C5 | S1 | H6 | 135.1° | 128.4° |
| N1 | C5 | S1 | C4 | 49.7° | 51.8° |
| N1 | C5 | C6 | H7 | 114.4° | 128.3° |
| C2 | C3 | CL1 | C4 | 174.8° | 180.0° |
| C2 | C3 | C4 | S1 | 20.2° | 21.8° |
| C2 | C3 | C4 | H4 | 100.0° | 142.3° |
| C2 | C3 | C4 | H5 | 140.3° | 98.9° |
| CL1 | C3 | C4 | S1 | 165.1° | 158.3° |
| CL1 | C3 | C4 | H4 | 74.7° | 37.7° |
| CL1 | C3 | C4 | H5 | 45.0° | 81.0° |
| C5 | C6 | N2 | H7 | 129.7° | 132.7° |
| C6 | C5 | S1 | H6 | 136.4° | 137.7° |
| C5 | C6 | N2 | C7 | 154.5° | 160.9° |
| C6 | C5 | S1 | C4 | 138.1° | 145.7° |
| C5 | C6 | N2 | H8 | 25.5° | 19.1° |
| N2 | C6 | C5 | S1 | 9.6° | 7.0° |
| C6 | N2 | C7 | O2 | 2.2° | 0.0° |
| C6 | N2 | C7 | H8 | 180.0° | 180.0° |
| C6 | N2 | C7 | C8 | 179.1° | 180.0° |
| N2 | C6 | C5 | H6 | 125.6° | 144.1° |
| C5 | S1 | C4 | C3 | 24.4° | 43.7° |
| C5 | S1 | C4 | H4 | 144.6° | 164.3° |
| C5 | S1 | C4 | H5 | 95.8° | 76.9° |
| S1 | C5 | C6 | H7 | 140.6° | 125.2° |
| C3 | C4 | S1 | H4 | 120.2° | 120.6° |
| C3 | C4 | S1 | H5 | 120.2° | 120.7° |
| C3 | C4 | H4 | H5 | 119.5° | 118.7° |
| O2 | C7 | N2 | C8 | 176.9° | 180.0° |
| O2 | C7 | C8 | N3 | 27.7° | 20.0° |
| O2 | C7 | C8 | C9 | 91.6° | 100.0° |
| O2 | C7 | N2 | H8 | 177.9° | 180.0° |
| O2 | C7 | C8 | H9 | 148.3° | 140.0° |
| N2 | C7 | C8 | N3 | 155.3° | 160.0° |
| N2 | C7 | C8 | C9 | 85.4° | 80.0° |
| C7 | N2 | C6 | H7 | 24.8° | 28.1° |
| N2 | C7 | C8 | H9 | 34.7° | 40.0° |
| C7 | C8 | N3 | C9 | 118.8° | 120.0° |
| C7 | C8 | N3 | H9 | 120.4° | 120.0° |
| C7 | C8 | C9 | H9 | 119.9° | 119.9° |
| C7 | C8 | C9 | C10 | 88.9° | 79.7° |
| C7 | C8 | C9 | C14 | 88.4° | 100.0° |
| C8 | C7 | N2 | H8 | 0.9° | 0.0° |
| C7 | C8 | N3 | H10 | 180.0° | 60.0° |
| C7 | C8 | N3 | H11 | 60.0° | 64.0° |
| S1 | C4 | H4 | H5 | 119.5° | 118.8° |
| C4 | S1 | C5 | H6 | 85.4° | 76.6° |
| N3 | C8 | C9 | H9 | 120.7° | 120.1° |
| N3 | C8 | C9 | C10 | 30.5° | 40.2° |
| N3 | C8 | C9 | C14 | 152.2° | 140.0° |
| C8 | N3 | H10 | H11 | 120.0° | 123.9° |
| C8 | C9 | C10 | C14 | 177.2° | 179.8° |
| C8 | C9 | C10 | C11 | 178.7° | 179.7° |
| C8 | C9 | C14 | C13 | 178.7° | 180.0° |
| C9 | C8 | N3 | H10 | 61.2° | 60.0° |
| C9 | C8 | N3 | H11 | 58.8° | 176.1° |
| C8 | C9 | C14 | H13 | 1.3° | 0.1° |
| C8 | C9 | C10 | H17 | 1.3° | 0.0° |
| C9 | C10 | C11 | H17 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 1.0° | 0.5° |
| C10 | C9 | C14 | C13 | 1.5° | 0.2° |
| C10 | C9 | C8 | H9 | 151.2° | 160.3° |
| C10 | C9 | C14 | H13 | 178.5° | 179.7° |
| C9 | C10 | C11 | H16 | 179.0° | 179.7° |
| C11 | C10 | C9 | C14 | 1.4° | 0.5° |
| C10 | C11 | C12 | H16 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 0.5° | 0.3° |
| C10 | C11 | C12 | H15 | 179.5° | 179.8° |
| C9 | C14 | C13 | H13 | 180.0° | 180.0° |
| C9 | C14 | C13 | C12 | 1.0° | 0.1° |
| C14 | C9 | C8 | H9 | 31.6° | 19.9° |
| C9 | C14 | C13 | H14 | 179.0° | 180.0° |
| C14 | C9 | C10 | H17 | 178.6° | 179.8° |
| C11 | C12 | C13 | C14 | 0.6° | 0.0° |
| C11 | C12 | C13 | H15 | 180.0° | 180.0° |
| C11 | C12 | C13 | H14 | 179.4° | 180.0° |
| C12 | C11 | C10 | H17 | 179.0° | 179.7° |
| C14 | C13 | C12 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | H15 | 179.4° | 179.9° |
| C12 | C13 | C14 | H13 | 179.0° | 180.0° |
| C13 | C12 | C11 | H16 | 179.5° | 180.0° |
| H6 | C5 | C6 | H7 | 5.4° | 11.8° |
| H7 | C6 | N2 | H8 | 155.3° | 151.9° |
| H9 | C8 | N3 | H10 | 59.6° | 179.9° |
| H9 | C8 | N3 | H11 | 179.6° | 56.0° |
| H13 | C14 | C13 | H14 | 1.0° | 0.0° |
| H14 | C13 | C12 | H15 | 0.6° | 0.0° |
| H15 | C12 | C11 | H16 | 0.5° | 0.0° |
| H16 | C11 | C10 | H17 | 1.0° | 0.0° |
