XC1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C07 | sing | 1.53Å | 1.49Å | |
| C06 | C05 | sing | 1.53Å | 1.56Å | |
| C05 | C03 | sing | 1.53Å | 1.43Å | |
| C03 | N01 | sing | 1.46Å | 1.49Å | |
| C03 | C04 | sing | 1.51Å | 1.52Å | |
| O05 | S01 | doub | 1.42Å | 1.38Å | |
| N01 | C02 | sing | 1.35Å | 1.41Å | |
| C04 | O02 | doub | 1.21Å | 1.25Å | |
| C04 | N02 | sing | 1.35Å | 1.41Å | |
| N03 | S01 | sing | 1.66Å | 1.86Å | |
| N03 | C01 | sing | 1.46Å | 1.46Å | |
| S01 | C12 | sing | 1.76Å | 1.85Å | |
| S01 | O04 | doub | 1.42Å | 1.39Å | |
| N02 | O03 | sing | 1.42Å | 1.51Å | |
| C02 | O01 | doub | 1.21Å | 1.20Å | |
| C02 | C01 | sing | 1.51Å | 1.66Å | |
| C12 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.33Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.45Å | Aromatic |
| C09 | C08 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | doub | 1.38Å | 1.33Å | Aromatic |
| C01 | C08 | sing | 1.53Å | 1.50Å | |
| C16 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
| C16 | CL02 | sing | 1.74Å | 1.76Å | |
| CL01 | C14 | sing | 1.74Å | 1.46Å | |
| C14 | C15 | sing | 1.38Å | 1.48Å | Aromatic |
| C08 | C10 | sing | 1.53Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.47Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| N01 | H2 | sing | 0.97Å | 1.00Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| N02 | H4 | sing | 0.97Å | 1.00Å | |
| O03 | H5 | sing | 0.97Å | 0.95Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| N03 | H22 | sing | 0.97Å | 1.00Å | |
| C13 | H23 | sing | 1.08Å | 1.08Å | |
| C15 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C06 | C05 | 111.7° | 109.5° |
| C07 | C06 | H8 | 108.9° | 109.5° |
| C07 | C06 | H9 | 108.9° | 109.4° |
| C06 | C07 | H10 | 109.5° | 109.4° |
| C06 | C07 | H11 | 109.5° | 109.5° |
| C06 | C07 | H12 | 109.5° | 109.4° |
| C06 | C05 | C03 | 118.2° | 109.5° |
| C06 | C05 | H6 | 107.3° | 109.5° |
| C06 | C05 | H7 | 107.2° | 109.4° |
| C05 | C06 | H8 | 108.9° | 109.5° |
| C05 | C06 | H9 | 108.9° | 109.5° |
| C05 | C03 | N01 | 115.7° | 109.5° |
| C05 | C03 | C04 | 112.8° | 109.5° |
| C05 | C03 | H3 | 103.9° | 109.5° |
| C03 | C05 | H6 | 107.2° | 109.5° |
| C03 | C05 | H7 | 107.2° | 109.5° |
| N01 | C03 | C04 | 115.9° | 109.5° |
| C03 | N01 | C02 | 123.9° | 120.0° |
| C03 | N01 | H2 | 118.0° | 120.0° |
| N01 | C03 | H3 | 103.2° | 109.5° |
| C03 | C04 | O02 | 117.5° | 120.0° |
| C03 | C04 | N02 | 123.2° | 120.0° |
| C04 | C03 | H3 | 103.1° | 109.5° |
| O05 | S01 | N03 | 108.6° | 106.4° |
| O05 | S01 | C12 | 118.0° | 106.4° |
| O05 | S01 | O04 | 110.9° | 123.2° |
| N01 | C02 | O01 | 124.2° | 120.0° |
| N01 | C02 | C01 | 116.0° | 120.0° |
| C02 | N01 | H2 | 118.0° | 120.0° |
| O02 | C04 | N02 | 119.1° | 120.1° |
| C04 | N02 | O03 | 114.4° | 120.0° |
| C04 | N02 | H4 | 122.8° | 120.1° |
| S01 | N03 | C01 | 109.5° | 120.0° |
| N03 | S01 | C12 | 104.7° | 107.2° |
| N03 | S01 | O04 | 109.0° | 106.4° |
| S01 | N03 | H22 | 109.5° | 119.9° |
| N03 | C01 | C02 | 98.9° | 109.5° |
| N03 | C01 | C08 | 114.9° | 109.5° |
| N03 | C01 | H1 | 108.6° | 109.5° |
| C01 | N03 | H22 | 109.5° | 120.1° |
| C12 | S01 | O04 | 105.1° | 106.4° |
| S01 | C12 | C17 | 104.6° | 120.0° |
| S01 | C12 | C13 | 124.1° | 120.0° |
| O03 | N02 | H4 | 122.8° | 120.0° |
| N02 | O03 | H5 | 109.5° | 114.0° |
| O01 | C02 | C01 | 119.2° | 120.0° |
| C02 | C01 | C08 | 119.1° | 109.4° |
| C02 | C01 | H1 | 106.4° | 109.4° |
| C17 | C12 | C13 | 130.6° | 119.9° |
| C12 | C17 | C16 | 113.2° | 120.1° |
| C12 | C17 | H25 | 123.4° | 119.9° |
| C12 | C13 | C14 | 121.6° | 120.1° |
| C12 | C13 | H23 | 119.2° | 119.9° |
| C17 | C16 | C15 | 114.7° | 120.0° |
| C17 | C16 | CL02 | 124.0° | 120.0° |
| C16 | C17 | H25 | 123.4° | 120.0° |
| C09 | C08 | C01 | 113.4° | 109.5° |
| C09 | C08 | C10 | 111.2° | 109.5° |
| C09 | C08 | H13 | 106.6° | 109.4° |
| C08 | C09 | H14 | 109.5° | 109.5° |
| C08 | C09 | H15 | 109.5° | 109.5° |
| C08 | C09 | H16 | 109.5° | 109.5° |
| C13 | C14 | CL01 | 115.3° | 120.0° |
| C13 | C14 | C15 | 112.2° | 120.0° |
| C14 | C13 | H23 | 119.2° | 120.0° |
| C01 | C08 | C10 | 111.2° | 109.5° |
| C08 | C01 | H1 | 108.2° | 109.5° |
| C01 | C08 | H13 | 106.8° | 109.4° |
| C15 | C16 | CL02 | 120.9° | 120.0° |
| C16 | C15 | C14 | 127.2° | 120.0° |
| C16 | C15 | H24 | 116.4° | 120.0° |
| CL01 | C14 | C15 | 131.4° | 120.0° |
| C14 | C15 | H24 | 116.4° | 120.0° |
| C08 | C10 | C11 | 118.4° | 109.5° |
| C10 | C08 | H13 | 107.2° | 109.5° |
| C08 | C10 | H17 | 107.2° | 109.5° |
| C08 | C10 | H18 | 107.2° | 109.4° |
| C11 | C10 | H17 | 107.2° | 109.5° |
| C11 | C10 | H18 | 107.2° | 109.5° |
| C10 | C11 | H19 | 109.5° | 109.5° |
| C10 | C11 | H20 | 109.5° | 109.5° |
| C10 | C11 | H21 | 109.5° | 109.4° |
| H6 | C05 | H7 | 109.5° | 109.5° |
| H8 | C06 | H9 | 109.5° | 109.4° |
| H10 | C07 | H11 | 109.4° | 109.5° |
| H10 | C07 | H12 | 109.4° | 109.5° |
| H11 | C07 | H12 | 109.5° | 109.5° |
| H14 | C09 | H15 | 109.5° | 109.4° |
| H14 | C09 | H16 | 109.5° | 109.4° |
| H15 | C09 | H16 | 109.5° | 109.5° |
| H17 | C10 | H18 | 109.4° | 109.5° |
| H19 | C11 | H20 | 109.4° | 109.5° |
| H19 | C11 | H21 | 109.5° | 109.4° |
| H20 | C11 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C06 | C05 | H8 | 120.3° | 120.0° |
| C07 | C06 | C05 | H9 | 120.4° | 120.0° |
| C07 | C06 | C05 | C03 | 1.4° | 180.0° |
| C07 | C06 | C05 | H6 | 122.7° | 60.0° |
| C07 | C06 | C05 | H7 | 119.8° | 60.0° |
| C07 | C06 | H8 | H9 | 119.0° | 119.9° |
| C06 | C07 | H10 | H11 | 120.0° | 120.0° |
| C06 | C07 | H10 | H12 | 120.0° | 120.0° |
| C06 | C07 | H11 | H12 | 120.0° | 120.0° |
| C06 | C05 | C03 | H6 | 121.2° | 120.0° |
| C06 | C05 | C03 | H7 | 121.2° | 120.0° |
| C06 | C05 | C03 | N01 | 123.6° | 65.0° |
| C06 | C05 | C03 | C04 | 99.7° | 175.0° |
| C06 | C05 | C03 | H3 | 11.2° | 55.0° |
| C06 | C05 | H6 | H7 | 116.1° | 120.0° |
| C05 | C06 | H8 | H9 | 119.0° | 120.0° |
| C05 | C06 | C07 | H10 | 180.0° | 180.0° |
| C05 | C06 | C07 | H11 | 60.0° | 60.0° |
| C05 | C06 | C07 | H12 | 60.0° | 60.0° |
| C05 | C03 | N01 | C04 | 135.3° | 120.0° |
| C05 | C03 | N01 | H3 | 112.8° | 120.0° |
| C05 | C03 | C04 | H3 | 111.4° | 120.0° |
| C05 | C03 | N01 | C02 | 156.8° | 155.0° |
| C05 | C03 | C04 | O02 | 60.6° | 120.0° |
| C05 | C03 | C04 | N02 | 124.6° | 60.0° |
| C05 | C03 | N01 | H2 | 23.2° | 25.0° |
| C03 | C05 | H6 | H7 | 116.0° | 120.0° |
| C03 | C05 | C06 | H8 | 118.9° | 60.0° |
| C03 | C05 | C06 | H9 | 121.8° | 60.0° |
| N01 | C03 | C04 | H3 | 112.0° | 120.1° |
| C03 | N01 | C02 | H2 | 180.0° | 180.0° |
| N01 | C03 | C04 | O02 | 76.0° | 0.0° |
| N01 | C03 | C04 | N02 | 98.8° | 180.0° |
| C03 | N01 | C02 | O01 | 7.6° | 3.7° |
| C03 | N01 | C02 | C01 | 178.2° | 176.3° |
| N01 | C03 | C05 | H6 | 115.2° | 55.0° |
| N01 | C03 | C05 | H7 | 2.3° | 175.0° |
| C04 | C03 | N01 | C02 | 67.9° | 85.0° |
| C03 | C04 | O02 | N02 | 175.0° | 180.0° |
| C03 | C04 | N02 | O03 | 176.3° | 180.0° |
| C04 | C03 | N01 | H2 | 112.1° | 95.0° |
| C03 | C04 | N02 | H4 | 3.7° | 0.1° |
| C04 | C03 | C05 | H6 | 21.5° | 65.0° |
| C04 | C03 | C05 | H7 | 139.1° | 55.0° |
| O05 | S01 | N03 | C12 | 126.9° | 113.5° |
| O05 | S01 | N03 | O04 | 121.0° | 132.9° |
| O05 | S01 | N03 | C01 | 146.3° | 51.2° |
| O05 | S01 | C12 | O04 | 124.3° | 132.9° |
| O05 | S01 | C12 | C17 | 51.5° | 156.5° |
| O05 | S01 | C12 | C13 | 120.2° | 23.8° |
| O05 | S01 | N03 | H22 | 93.7° | 128.8° |
| N01 | C02 | C01 | N03 | 23.3° | 173.0° |
| N01 | C02 | O01 | C01 | 170.4° | 180.0° |
| N01 | C02 | C01 | C08 | 148.3° | 67.0° |
| N01 | C02 | C01 | H1 | 89.3° | 53.0° |
| C02 | N01 | C03 | H3 | 44.0° | 35.0° |
| O02 | C04 | N02 | O03 | 9.1° | 0.0° |
| O02 | C04 | C03 | H3 | 172.0° | 120.0° |
| O02 | C04 | N02 | H4 | 170.9° | 180.0° |
| C04 | N02 | O03 | H4 | 180.0° | 179.9° |
| N02 | C04 | C03 | H3 | 13.2° | 60.0° |
| C04 | N02 | O03 | H5 | 4.3° | 179.9° |
| S01 | N03 | C01 | H22 | 120.0° | 180.0° |
| N03 | S01 | C12 | O04 | 114.9° | 113.6° |
| S01 | N03 | C01 | C02 | 119.4° | 144.0° |
| N03 | S01 | C12 | C17 | 172.3° | 90.0° |
| N03 | S01 | C12 | C13 | 0.7° | 89.7° |
| S01 | N03 | C01 | C08 | 112.7° | 96.0° |
| S01 | N03 | C01 | H1 | 8.6° | 24.1° |
| C01 | N03 | S01 | C12 | 86.8° | 62.3° |
| C01 | N03 | S01 | O04 | 25.3° | 175.9° |
| N03 | C01 | C02 | O01 | 147.9° | 7.0° |
| N03 | C01 | C02 | C08 | 125.1° | 120.0° |
| N03 | C01 | C02 | H1 | 112.5° | 120.0° |
| N03 | C01 | C08 | C09 | 71.6° | 66.1° |
| N03 | C01 | C08 | H1 | 121.5° | 120.1° |
| N03 | C01 | C08 | C10 | 162.2° | 173.8° |
| N03 | C01 | C08 | H13 | 45.5° | 53.9° |
| S01 | C12 | C17 | C13 | 170.9° | 179.7° |
| S01 | C12 | C17 | C16 | 175.7° | 179.7° |
| S01 | C12 | C13 | C14 | 179.0° | 180.0° |
| C12 | S01 | N03 | H22 | 33.2° | 117.7° |
| S01 | C12 | C13 | H23 | 1.0° | 0.0° |
| S01 | C12 | C17 | H25 | 4.3° | 0.0° |
| O04 | S01 | C12 | C17 | 72.8° | 23.5° |
| O04 | S01 | C12 | C13 | 115.6° | 156.7° |
| O04 | S01 | N03 | H22 | 145.3° | 4.1° |
| O01 | C02 | C01 | C08 | 22.8° | 113.0° |
| O01 | C02 | C01 | H1 | 99.6° | 127.0° |
| O01 | C02 | N01 | H2 | 172.4° | 176.3° |
| C02 | C01 | C08 | C09 | 45.3° | 53.9° |
| C02 | C01 | C08 | H1 | 121.5° | 119.9° |
| C02 | C01 | C08 | C10 | 80.9° | 66.2° |
| C01 | C02 | N01 | H2 | 1.8° | 3.7° |
| C02 | C01 | C08 | H13 | 162.5° | 173.8° |
| C02 | C01 | N03 | H22 | 120.6° | 36.0° |
| C12 | C17 | C16 | H25 | 180.0° | 179.7° |
| C17 | C12 | C13 | C14 | 9.7° | 0.3° |
| C12 | C17 | C16 | C15 | 1.0° | 0.5° |
| C12 | C17 | C16 | CL02 | 173.1° | 179.7° |
| C17 | C12 | C13 | H23 | 170.3° | 179.7° |
| C13 | C12 | C17 | C16 | 4.8° | 0.5° |
| C12 | C13 | C14 | H23 | 180.0° | 180.0° |
| C12 | C13 | C14 | CL01 | 176.8° | 180.0° |
| C12 | C13 | C14 | C15 | 7.1° | 0.0° |
| C13 | C12 | C17 | H25 | 175.2° | 179.7° |
| C17 | C16 | C15 | CL02 | 172.4° | 179.8° |
| C17 | C16 | C15 | C14 | 2.2° | 0.3° |
| C17 | C16 | C15 | H24 | 177.8° | 179.8° |
| C09 | C08 | C01 | C10 | 126.2° | 120.0° |
| C09 | C08 | C01 | H13 | 117.2° | 120.0° |
| C09 | C08 | C10 | H13 | 116.2° | 120.0° |
| C09 | C08 | C10 | C11 | 23.5° | 173.9° |
| C09 | C08 | C01 | H1 | 166.8° | 173.8° |
| C08 | C09 | H14 | H15 | 120.0° | 120.1° |
| C08 | C09 | H14 | H16 | 120.0° | 120.0° |
| C08 | C09 | H15 | H16 | 120.0° | 120.1° |
| C09 | C08 | C10 | H17 | 97.8° | 53.9° |
| C09 | C08 | C10 | H18 | 144.8° | 66.1° |
| C13 | C14 | C15 | C16 | 1.8° | 0.0° |
| C13 | C14 | CL01 | C15 | 167.2° | 180.0° |
| C13 | C14 | C15 | H24 | 178.2° | 180.0° |
| C01 | C08 | C10 | H13 | 116.4° | 120.0° |
| C01 | C08 | C10 | C11 | 150.9° | 66.0° |
| C01 | C08 | C09 | H14 | 180.0° | 64.9° |
| C01 | C08 | C09 | H15 | 60.0° | 175.1° |
| C01 | C08 | C09 | H16 | 60.0° | 55.0° |
| C01 | C08 | C10 | H17 | 29.6° | 173.9° |
| C01 | C08 | C10 | H18 | 87.8° | 53.9° |
| C08 | C01 | N03 | H22 | 7.3° | 84.0° |
| C16 | C15 | C14 | CL01 | 169.3° | 180.0° |
| C16 | C15 | C14 | H24 | 180.0° | 179.9° |
| C15 | C16 | C17 | H25 | 179.0° | 179.8° |
| CL02 | C16 | C15 | C14 | 174.6° | 180.0° |
| CL02 | C16 | C15 | H24 | 5.4° | 0.0° |
| CL02 | C16 | C17 | H25 | 6.9° | 0.0° |
| CL01 | C14 | C13 | H23 | 3.2° | 0.0° |
| CL01 | C14 | C15 | H24 | 10.7° | 0.0° |
| C15 | C14 | C13 | H23 | 172.9° | 180.0° |
| C08 | C10 | C11 | H17 | 121.3° | 120.0° |
| C08 | C10 | C11 | H18 | 121.3° | 120.0° |
| C10 | C08 | C01 | H1 | 40.6° | 53.7° |
| C10 | C08 | C09 | H14 | 53.8° | 55.1° |
| C10 | C08 | C09 | H15 | 173.8° | 64.9° |
| C10 | C08 | C09 | H16 | 66.2° | 175.1° |
| C08 | C10 | H17 | H18 | 115.9° | 120.0° |
| C08 | C10 | C11 | H19 | 180.0° | 55.8° |
| C08 | C10 | C11 | H20 | 60.0° | 64.2° |
| C08 | C10 | C11 | H21 | 60.0° | 175.7° |
| C11 | C10 | C08 | H13 | 92.7° | 53.9° |
| C11 | C10 | H17 | H18 | 115.9° | 120.0° |
| C10 | C11 | H19 | H20 | 120.0° | 120.0° |
| C10 | C11 | H19 | H21 | 120.0° | 119.9° |
| C10 | C11 | H20 | H21 | 120.0° | 120.0° |
| H1 | C01 | C08 | H13 | 76.0° | 66.2° |
| H1 | C01 | N03 | H22 | 128.6° | 155.9° |
| H2 | N01 | C03 | H3 | 136.0° | 145.0° |
| H3 | C03 | C05 | H6 | 132.4° | 175.0° |
| H3 | C03 | C05 | H7 | 110.0° | 65.0° |
| H4 | N02 | O03 | H5 | 175.7° | 0.0° |
| H6 | C05 | C06 | H8 | 2.3° | 180.0° |
| H6 | C05 | C06 | H9 | 117.0° | 60.0° |
| H7 | C05 | C06 | H8 | 119.8° | 60.0° |
| H7 | C05 | C06 | H9 | 0.5° | 180.0° |
| H8 | C06 | C07 | H10 | 59.7° | 60.0° |
| H8 | C06 | C07 | H11 | 60.3° | 179.9° |
| H8 | C06 | C07 | H12 | 179.6° | 60.0° |
| H9 | C06 | C07 | H10 | 59.7° | 60.0° |
| H9 | C06 | C07 | H11 | 179.6° | 60.0° |
| H9 | C06 | C07 | H12 | 60.3° | 180.0° |
| H10 | C07 | H11 | H12 | 120.0° | 120.1° |
| H13 | C08 | C09 | H14 | 62.7° | 175.1° |
| H13 | C08 | C09 | H15 | 57.3° | 55.1° |
| H13 | C08 | C09 | H16 | 177.3° | 64.9° |
| H13 | C08 | C10 | H17 | 146.0° | 66.1° |
| H13 | C08 | C10 | H18 | 28.6° | 173.9° |
| H14 | C09 | H15 | H16 | 120.0° | 119.9° |
| H17 | C10 | C11 | H19 | 58.7° | 175.8° |
| H17 | C10 | C11 | H20 | 178.7° | 55.8° |
| H17 | C10 | C11 | H21 | 61.3° | 64.2° |
| H18 | C10 | C11 | H19 | 58.7° | 64.2° |
| H18 | C10 | C11 | H20 | 61.3° | 175.8° |
| H18 | C10 | C11 | H21 | 178.7° | 55.8° |
| H19 | C11 | H20 | H21 | 120.0° | 120.0° |
