XNO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C7 | doub | 1.31Å | 1.34Å | Aromatic |
| N1 | S | sing | 1.56Å | 1.62Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.46Å | |
| C7 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C8 | C9 | doub | 1.32Å | 1.33Å | |
| C8 | C12 | sing | 1.50Å | 1.50Å | |
| N2 | C11 | sing | 1.47Å | 1.46Å | |
| N2 | C12 | sing | 1.47Å | 1.46Å | |
| N2 | C13 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.50Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C5 | O | sing | 1.43Å | 1.45Å | |
| C6 | N | doub | 1.31Å | 1.30Å | Aromatic |
| C6 | O | sing | 1.36Å | 1.34Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| N | S | sing | 1.69Å | 1.62Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C13 | H25 | sing | 1.09Å | 1.10Å | |
| C13 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N1 | S | 106.3° | 109.0° |
| N1 | C7 | C8 | 119.6° | 122.6° |
| N1 | C7 | C6 | 112.2° | 114.9° |
| N1 | S | N | 100.2° | 97.4° |
| C8 | C7 | C6 | 128.2° | 122.5° |
| C7 | C8 | C9 | 121.9° | 118.5° |
| C7 | C8 | C12 | 119.5° | 118.5° |
| C7 | C6 | N | 114.8° | 112.5° |
| C7 | C6 | O | 121.8° | 123.7° |
| C9 | C8 | C12 | 118.4° | 123.0° |
| C8 | C9 | C10 | 124.7° | 122.7° |
| C8 | C9 | H3 | 117.7° | 118.7° |
| C8 | C12 | N2 | 110.8° | 110.2° |
| C8 | C12 | H22 | 109.1° | 109.3° |
| C8 | C12 | H23 | 109.1° | 109.3° |
| C11 | N2 | C12 | 110.0° | 110.1° |
| C11 | N2 | C13 | 110.5° | 111.0° |
| N2 | C11 | C10 | 111.2° | 108.5° |
| N2 | C11 | H20 | 109.0° | 109.6° |
| N2 | C11 | H21 | 109.0° | 109.7° |
| C12 | N2 | C13 | 110.1° | 111.0° |
| N2 | C12 | H22 | 109.1° | 109.6° |
| N2 | C12 | H23 | 109.1° | 109.2° |
| N2 | C13 | H24 | 109.5° | 109.5° |
| N2 | C13 | H25 | 109.5° | 109.5° |
| N2 | C13 | H26 | 109.5° | 109.5° |
| C9 | C10 | C11 | 112.5° | 109.7° |
| C10 | C9 | H3 | 117.7° | 118.7° |
| C9 | C10 | H18 | 108.7° | 109.4° |
| C9 | C10 | H19 | 108.7° | 109.4° |
| C2 | C1 | C | 112.9° | 109.5° |
| C1 | C2 | C3 | 114.0° | 109.4° |
| C2 | C1 | H4 | 108.6° | 109.5° |
| C2 | C1 | H5 | 108.6° | 109.5° |
| C1 | C2 | H12 | 108.3° | 109.5° |
| C1 | C2 | H13 | 108.3° | 109.5° |
| C | C1 | H4 | 108.6° | 109.4° |
| C | C1 | H5 | 108.6° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.4° | 109.5° |
| C4 | C5 | O | 108.9° | 109.5° |
| C5 | C4 | C3 | 113.6° | 109.5° |
| C4 | C5 | H6 | 109.6° | 109.5° |
| C4 | C5 | H7 | 109.6° | 109.5° |
| C5 | C4 | H8 | 108.4° | 109.5° |
| C5 | C4 | H9 | 108.4° | 109.4° |
| C5 | O | C6 | 115.8° | 117.0° |
| O | C5 | H6 | 109.6° | 109.5° |
| O | C5 | H7 | 109.6° | 109.5° |
| N | C6 | O | 123.4° | 123.7° |
| C6 | N | S | 106.5° | 106.2° |
| C4 | C3 | C2 | 113.6° | 109.4° |
| C3 | C4 | H8 | 108.4° | 109.5° |
| C3 | C4 | H9 | 108.4° | 109.5° |
| C4 | C3 | H10 | 108.4° | 109.5° |
| C4 | C3 | H11 | 108.4° | 109.5° |
| C2 | C3 | H10 | 108.4° | 109.5° |
| C2 | C3 | H11 | 108.4° | 109.4° |
| C3 | C2 | H12 | 108.3° | 109.5° |
| C3 | C2 | H13 | 108.3° | 109.5° |
| C11 | C10 | H18 | 108.7° | 109.4° |
| C11 | C10 | H19 | 108.7° | 109.5° |
| C10 | C11 | H20 | 109.0° | 109.7° |
| C10 | C11 | H21 | 109.1° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.5° |
| H12 | C2 | H13 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
| H18 | C10 | H19 | 109.5° | 109.4° |
| H20 | C11 | H21 | 109.5° | 109.8° |
| H22 | C12 | H23 | 109.5° | 109.2° |
| H24 | C13 | H25 | 109.5° | 109.4° |
| H24 | C13 | H26 | 109.5° | 109.5° |
| H25 | C13 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C7 | C8 | C6 | 178.8° | 180.0° |
| N1 | C7 | C8 | C9 | 136.3° | 6.0° |
| N1 | C7 | C8 | C12 | 40.5° | 174.2° |
| N1 | C7 | C6 | N | 0.6° | 0.0° |
| N1 | C7 | C6 | O | 179.8° | 180.0° |
| C7 | N1 | S | N | 0.2° | 0.1° |
| S | N1 | C7 | C8 | 179.5° | 179.9° |
| S | N1 | C7 | C6 | 0.5° | 0.1° |
| N1 | S | N | C6 | 0.1° | 0.0° |
| C7 | C8 | C9 | C12 | 176.8° | 179.7° |
| C7 | C8 | C12 | N2 | 147.6° | 162.7° |
| C7 | C8 | C9 | C10 | 175.4° | 179.7° |
| C8 | C7 | C6 | N | 179.5° | 180.0° |
| C8 | C7 | C6 | O | 1.3° | 0.0° |
| C7 | C8 | C9 | H3 | 4.6° | 0.3° |
| C7 | C8 | C12 | H22 | 92.2° | 76.8° |
| C7 | C8 | C12 | H23 | 27.4° | 42.7° |
| C6 | C7 | C8 | C9 | 42.5° | 174.0° |
| C6 | C7 | C8 | C12 | 140.7° | 5.7° |
| C7 | C6 | O | C5 | 148.7° | 180.0° |
| C7 | C6 | N | O | 179.1° | 180.0° |
| C7 | C6 | N | S | 0.4° | 0.0° |
| C9 | C8 | C12 | N2 | 29.3° | 17.6° |
| C8 | C9 | C10 | H3 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 3.5° | 16.5° |
| C8 | C9 | C10 | H18 | 117.0° | 103.6° |
| C8 | C9 | C10 | H19 | 123.9° | 136.6° |
| C9 | C8 | C12 | H22 | 90.9° | 102.9° |
| C9 | C8 | C12 | H23 | 149.5° | 137.6° |
| C8 | C12 | N2 | C11 | 60.0° | 51.6° |
| C8 | C12 | N2 | H22 | 120.2° | 120.3° |
| C8 | C12 | N2 | H23 | 120.2° | 120.1° |
| C8 | C12 | N2 | C13 | 177.9° | 174.8° |
| C12 | C8 | C9 | C10 | 1.4° | 0.6° |
| C12 | C8 | C9 | H3 | 178.6° | 179.4° |
| C8 | C12 | H22 | H23 | 119.4° | 119.6° |
| C11 | N2 | C12 | C13 | 122.1° | 123.2° |
| N2 | C11 | C10 | C9 | 33.4° | 49.2° |
| N2 | C11 | C10 | H20 | 120.2° | 119.8° |
| N2 | C11 | C10 | H21 | 120.2° | 119.7° |
| N2 | C11 | C10 | H18 | 87.0° | 70.9° |
| N2 | C11 | C10 | H19 | 153.8° | 169.3° |
| N2 | C11 | H20 | H21 | 119.2° | 120.5° |
| C11 | N2 | C12 | H22 | 60.2° | 68.7° |
| C11 | N2 | C12 | H23 | 179.8° | 171.7° |
| C11 | N2 | C13 | H24 | 180.0° | 64.0° |
| C11 | N2 | C13 | H25 | 60.0° | 176.0° |
| C11 | N2 | C13 | H26 | 60.0° | 56.0° |
| C12 | N2 | C11 | C10 | 62.8° | 69.5° |
| C12 | N2 | C11 | H20 | 57.5° | 50.3° |
| C12 | N2 | C11 | H21 | 177.0° | 170.9° |
| N2 | C12 | H22 | H23 | 119.4° | 119.6° |
| C12 | N2 | C13 | H24 | 58.2° | 58.8° |
| C12 | N2 | C13 | H25 | 178.2° | 61.2° |
| C12 | N2 | C13 | H26 | 61.8° | 178.8° |
| C13 | N2 | C11 | C10 | 175.4° | 167.3° |
| C13 | N2 | C11 | H20 | 64.4° | 72.9° |
| C13 | N2 | C11 | H21 | 55.1° | 47.7° |
| C13 | N2 | C12 | H22 | 61.9° | 54.5° |
| C13 | N2 | C12 | H23 | 57.7° | 65.1° |
| N2 | C13 | H24 | H25 | 120.0° | 120.0° |
| N2 | C13 | H24 | H26 | 120.0° | 120.0° |
| N2 | C13 | H25 | H26 | 120.0° | 120.0° |
| C9 | C10 | C11 | H18 | 120.4° | 120.0° |
| C9 | C10 | C11 | H19 | 120.4° | 120.1° |
| C9 | C10 | H18 | H19 | 118.6° | 119.8° |
| C9 | C10 | C11 | H20 | 86.8° | 70.6° |
| C9 | C10 | C11 | H21 | 153.6° | 168.8° |
| C2 | C1 | C | H4 | 120.5° | 120.0° |
| C2 | C1 | C | H5 | 120.5° | 120.0° |
| C1 | C2 | C3 | C4 | 157.9° | 180.0° |
| C1 | C2 | C3 | H12 | 120.7° | 120.0° |
| C1 | C2 | C3 | H13 | 120.7° | 120.0° |
| C2 | C1 | H4 | H5 | 118.4° | 120.1° |
| C1 | C2 | C3 | H10 | 81.5° | 60.0° |
| C1 | C2 | C3 | H11 | 37.3° | 60.0° |
| C1 | C2 | H12 | H13 | 117.9° | 120.0° |
| C2 | C1 | C | H15 | 180.0° | 60.0° |
| C2 | C1 | C | H16 | 60.0° | 180.0° |
| C2 | C1 | C | H17 | 60.0° | 60.0° |
| C | C1 | C2 | C3 | 175.0° | 180.0° |
| C | C1 | H4 | H5 | 118.4° | 119.9° |
| C | C1 | C2 | H12 | 64.3° | 60.0° |
| C | C1 | C2 | H13 | 54.3° | 60.0° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C4 | C5 | O | H6 | 119.9° | 120.0° |
| C4 | C5 | O | H7 | 119.9° | 120.0° |
| C4 | C5 | O | C6 | 106.6° | 180.0° |
| C5 | C4 | C3 | H8 | 120.6° | 120.0° |
| C5 | C4 | C3 | H9 | 120.6° | 119.9° |
| C5 | C4 | C3 | C2 | 161.2° | 180.0° |
| C4 | C5 | H6 | H7 | 120.3° | 119.9° |
| C5 | C4 | H8 | H9 | 118.1° | 120.0° |
| C5 | C4 | C3 | H10 | 78.1° | 60.0° |
| C5 | C4 | C3 | H11 | 40.6° | 60.1° |
| C5 | O | C6 | N | 30.4° | 0.0° |
| O | C5 | C4 | C3 | 47.5° | 180.0° |
| O | C5 | H6 | H7 | 120.3° | 120.0° |
| O | C5 | C4 | H8 | 73.1° | 60.0° |
| O | C5 | C4 | H9 | 168.1° | 60.0° |
| O | C6 | N | S | 179.6° | 180.0° |
| C6 | O | C5 | H6 | 133.5° | 60.0° |
| C6 | O | C5 | H7 | 13.4° | 60.0° |
| C4 | C3 | C2 | H10 | 120.6° | 120.0° |
| C4 | C3 | C2 | H11 | 120.6° | 119.9° |
| C3 | C4 | C5 | H6 | 72.4° | 60.0° |
| C3 | C4 | C5 | H7 | 167.5° | 59.9° |
| C3 | C4 | H8 | H9 | 118.1° | 120.0° |
| C4 | C3 | H10 | H11 | 118.1° | 120.0° |
| C4 | C3 | C2 | H12 | 81.4° | 60.1° |
| C4 | C3 | C2 | H13 | 37.2° | 60.0° |
| C3 | C2 | C1 | H4 | 64.5° | 60.0° |
| C3 | C2 | C1 | H5 | 54.4° | 60.0° |
| C2 | C3 | C4 | H8 | 40.6° | 60.0° |
| C2 | C3 | C4 | H9 | 78.2° | 60.1° |
| C2 | C3 | H10 | H11 | 118.1° | 120.0° |
| C3 | C2 | H12 | H13 | 117.9° | 120.1° |
| C11 | C10 | C9 | H3 | 176.5° | 163.5° |
| C11 | C10 | H18 | H19 | 118.6° | 119.9° |
| C10 | C11 | H20 | H21 | 119.3° | 120.4° |
| H3 | C9 | C10 | H18 | 63.0° | 76.4° |
| H3 | C9 | C10 | H19 | 56.1° | 43.4° |
| H4 | C1 | C2 | H12 | 56.2° | 60.0° |
| H4 | C1 | C2 | H13 | 174.8° | 180.0° |
| H4 | C1 | C | H15 | 59.5° | 60.1° |
| H4 | C1 | C | H16 | 179.5° | 60.0° |
| H4 | C1 | C | H17 | 60.5° | 180.0° |
| H5 | C1 | C2 | H12 | 175.1° | 180.0° |
| H5 | C1 | C2 | H13 | 66.2° | 60.0° |
| H5 | C1 | C | H15 | 59.5° | 180.0° |
| H5 | C1 | C | H16 | 60.5° | 59.9° |
| H5 | C1 | C | H17 | 179.5° | 60.0° |
| H6 | C5 | C4 | H8 | 167.0° | 60.0° |
| H6 | C5 | C4 | H9 | 48.2° | 179.9° |
| H7 | C5 | C4 | H8 | 46.8° | 179.9° |
| H7 | C5 | C4 | H9 | 71.9° | 60.0° |
| H8 | C4 | C3 | H10 | 161.3° | 180.0° |
| H8 | C4 | C3 | H11 | 80.0° | 59.9° |
| H9 | C4 | C3 | H10 | 42.5° | 60.0° |
| H9 | C4 | C3 | H11 | 161.2° | 180.0° |
| H10 | C3 | C2 | H12 | 39.2° | 60.0° |
| H10 | C3 | C2 | H13 | 157.9° | 180.0° |
| H11 | C3 | C2 | H12 | 158.0° | 180.0° |
| H11 | C3 | C2 | H13 | 83.4° | 60.0° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
| H18 | C10 | C11 | H20 | 152.7° | 169.4° |
| H18 | C10 | C11 | H21 | 33.2° | 48.8° |
| H19 | C10 | C11 | H20 | 33.6° | 49.5° |
| H19 | C10 | C11 | H21 | 85.9° | 71.1° |
| H24 | C13 | H25 | H26 | 120.0° | 120.0° |
