XBM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL02 | C19 | sing | 1.74Å | 1.77Å | |
| CL01 | C17 | sing | 1.74Å | 1.85Å | |
| C18 | C19 | doub | 1.38Å | 1.28Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.30Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.49Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.28Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
| C14 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | S01 | sing | 1.76Å | 1.82Å | |
| C10 | C09 | sing | 1.38Å | 1.35Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.46Å | |
| S01 | O05 | doub | 1.42Å | 1.55Å | |
| S01 | O04 | doub | 1.42Å | 1.54Å | |
| S01 | N03 | sing | 1.66Å | 1.63Å | |
| C08 | C01 | sing | 1.53Å | 1.63Å | |
| N03 | C01 | sing | 1.47Å | 1.44Å | |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C02 | N01 | sing | 1.35Å | 1.45Å | |
| C02 | O01 | doub | 1.21Å | 1.19Å | |
| N01 | C03 | sing | 1.46Å | 1.36Å | |
| C07 | C05 | sing | 1.53Å | 1.50Å | |
| O02 | C04 | doub | 1.21Å | 1.21Å | |
| C03 | C05 | sing | 1.53Å | 1.56Å | |
| C03 | C04 | sing | 1.51Å | 1.47Å | |
| C06 | C05 | sing | 1.53Å | 1.57Å | |
| C04 | N02 | sing | 1.35Å | 1.52Å | |
| N02 | O03 | sing | 1.42Å | 1.35Å | |
| 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 | |
| C06 | 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 | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| N03 | H20 | sing | 0.97Å | 1.00Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL02 | C19 | C18 | 126.0° | 120.0° |
| CL02 | C19 | C20 | 111.4° | 120.0° |
| CL01 | C17 | C18 | 116.6° | 120.0° |
| CL01 | C17 | C16 | 125.9° | 120.0° |
| C19 | C18 | C17 | 122.8° | 120.0° |
| C18 | C19 | C20 | 122.6° | 120.0° |
| C19 | C18 | H22 | 118.6° | 120.0° |
| C18 | C17 | C16 | 116.9° | 120.0° |
| C17 | C18 | H22 | 118.6° | 120.1° |
| C19 | C20 | C15 | 113.0° | 120.0° |
| C19 | C20 | H23 | 123.5° | 120.0° |
| C17 | C16 | C15 | 129.6° | 120.0° |
| C17 | C16 | H21 | 115.2° | 120.0° |
| C13 | C12 | C11 | 119.0° | 120.0° |
| C12 | C13 | C14 | 119.3° | 120.0° |
| C13 | C12 | H17 | 120.5° | 120.0° |
| C12 | C13 | H18 | 120.4° | 119.9° |
| C12 | C11 | C10 | 120.1° | 119.9° |
| C12 | C11 | H16 | 120.0° | 120.0° |
| C11 | C12 | H17 | 120.5° | 119.9° |
| C13 | C14 | C09 | 121.6° | 120.0° |
| C14 | C13 | H18 | 120.4° | 120.1° |
| C13 | C14 | H19 | 119.2° | 120.0° |
| C20 | C15 | C16 | 114.2° | 120.0° |
| C20 | C15 | S01 | 116.1° | 120.0° |
| C15 | C20 | H23 | 123.5° | 120.0° |
| C16 | C15 | S01 | 129.6° | 120.0° |
| C15 | C16 | H21 | 115.2° | 120.0° |
| C11 | C10 | C09 | 123.5° | 120.0° |
| C11 | C10 | H15 | 118.2° | 120.0° |
| C10 | C11 | H16 | 119.9° | 120.0° |
| C14 | C09 | C10 | 116.2° | 120.0° |
| C14 | C09 | C08 | 122.3° | 120.0° |
| C09 | C14 | H19 | 119.2° | 120.0° |
| C15 | S01 | O05 | 96.4° | 106.4° |
| C15 | S01 | O04 | 114.3° | 106.4° |
| C15 | S01 | N03 | 112.6° | 107.2° |
| C10 | C09 | C08 | 121.3° | 120.0° |
| C09 | C10 | H15 | 118.2° | 120.0° |
| C09 | C08 | C01 | 113.8° | 109.4° |
| C09 | C08 | H13 | 108.4° | 109.5° |
| C09 | C08 | H14 | 108.4° | 109.5° |
| O05 | S01 | O04 | 122.6° | 123.2° |
| O05 | S01 | N03 | 108.8° | 106.4° |
| O04 | S01 | N03 | 102.4° | 106.4° |
| S01 | N03 | C01 | 115.3° | 120.0° |
| S01 | N03 | H20 | 108.0° | 120.0° |
| C08 | C01 | N03 | 116.9° | 109.5° |
| C08 | C01 | C02 | 111.6° | 109.5° |
| C08 | C01 | H1 | 105.9° | 109.5° |
| C01 | C08 | H13 | 108.4° | 109.4° |
| C01 | C08 | H14 | 108.4° | 109.5° |
| N03 | C01 | C02 | 106.8° | 109.5° |
| N03 | C01 | H1 | 108.1° | 109.5° |
| C01 | N03 | H20 | 108.0° | 120.0° |
| C01 | C02 | N01 | 113.9° | 120.0° |
| C01 | C02 | O01 | 115.8° | 120.0° |
| C02 | C01 | H1 | 107.1° | 109.4° |
| N01 | C02 | O01 | 130.2° | 120.0° |
| C02 | N01 | C03 | 121.4° | 120.0° |
| C02 | N01 | H2 | 119.3° | 119.9° |
| N01 | C03 | C05 | 113.4° | 109.5° |
| N01 | C03 | C04 | 112.6° | 109.5° |
| C03 | N01 | H2 | 119.3° | 120.0° |
| N01 | C03 | H3 | 107.2° | 109.5° |
| C07 | C05 | C03 | 112.0° | 109.5° |
| C07 | C05 | C06 | 107.6° | 109.5° |
| C07 | C05 | H6 | 105.8° | 109.5° |
| C05 | C07 | H10 | 109.5° | 109.5° |
| C05 | C07 | H11 | 109.5° | 109.4° |
| C05 | C07 | H12 | 109.5° | 109.4° |
| O02 | C04 | C03 | 123.2° | 120.0° |
| O02 | C04 | N02 | 120.9° | 120.0° |
| C05 | C03 | C04 | 112.1° | 109.5° |
| C03 | C05 | C06 | 119.9° | 109.5° |
| C05 | C03 | H3 | 105.0° | 109.5° |
| C03 | C05 | H6 | 105.3° | 109.5° |
| C03 | C04 | N02 | 115.8° | 120.0° |
| C04 | C03 | H3 | 105.8° | 109.4° |
| C06 | C05 | H6 | 105.2° | 109.5° |
| C05 | C06 | H7 | 109.5° | 109.5° |
| C05 | C06 | H8 | 109.5° | 109.5° |
| C05 | C06 | H9 | 109.5° | 109.4° |
| C04 | N02 | O03 | 112.9° | 120.0° |
| C04 | N02 | H4 | 123.6° | 120.0° |
| O03 | N02 | H4 | 123.5° | 120.0° |
| N02 | O03 | H5 | 109.5° | 114.0° |
| H7 | C06 | H8 | 109.4° | 109.5° |
| H7 | C06 | H9 | 109.5° | 109.5° |
| H8 | C06 | H9 | 109.5° | 109.5° |
| H10 | C07 | H11 | 109.5° | 109.5° |
| H10 | C07 | H12 | 109.5° | 109.5° |
| H11 | C07 | H12 | 109.4° | 109.5° |
| H13 | C08 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL02 | C19 | C18 | C20 | 178.4° | 179.7° |
| CL02 | C19 | C18 | C17 | 177.9° | 180.0° |
| CL02 | C19 | C20 | C15 | 173.2° | 179.8° |
| CL02 | C19 | C18 | H22 | 2.1° | 0.3° |
| CL02 | C19 | C20 | H23 | 6.8° | 0.2° |
| CL01 | C17 | C18 | C19 | 179.2° | 179.9° |
| CL01 | C17 | C18 | C16 | 171.4° | 179.9° |
| CL01 | C17 | C16 | C15 | 177.4° | 180.0° |
| CL01 | C17 | C16 | H21 | 2.6° | 0.1° |
| CL01 | C17 | C18 | H22 | 0.8° | 0.2° |
| C19 | C18 | C17 | H22 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 7.8° | 0.0° |
| C18 | C19 | C20 | C15 | 5.3° | 0.5° |
| C18 | C19 | C20 | H23 | 174.6° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.3° |
| C18 | C17 | C16 | C15 | 12.1° | 0.0° |
| C18 | C17 | C16 | H21 | 167.9° | 180.0° |
| C19 | C20 | C15 | H23 | 180.0° | 179.5° |
| C19 | C20 | C15 | C16 | 2.0° | 0.5° |
| C19 | C20 | C15 | S01 | 175.4° | 179.7° |
| C20 | C19 | C18 | H22 | 179.6° | 180.0° |
| C17 | C16 | C15 | C20 | 6.8° | 0.2° |
| C17 | C16 | C15 | H21 | 180.0° | 180.0° |
| C17 | C16 | C15 | S01 | 176.3° | 180.0° |
| C16 | C17 | C18 | H22 | 172.2° | 179.7° |
| C13 | C12 | C11 | H17 | 180.0° | 179.8° |
| C12 | C13 | C14 | H18 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 7.5° | 0.0° |
| C12 | C13 | C14 | C09 | 2.0° | 0.6° |
| C13 | C12 | C11 | H16 | 172.5° | 180.0° |
| C12 | C13 | C14 | H19 | 178.0° | 180.0° |
| C11 | C12 | C13 | C14 | 5.9° | 0.2° |
| C12 | C11 | C10 | H16 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 5.0° | 0.0° |
| C12 | C11 | C10 | H15 | 175.0° | 179.9° |
| C11 | C12 | C13 | H18 | 174.1° | 180.0° |
| C13 | C14 | C09 | H19 | 180.0° | 179.4° |
| C13 | C14 | C09 | C10 | 0.6° | 0.7° |
| C13 | C14 | C09 | C08 | 174.8° | 179.7° |
| C14 | C13 | C12 | H17 | 174.1° | 180.0° |
| C20 | C15 | C16 | S01 | 177.0° | 179.8° |
| C20 | C15 | S01 | O05 | 168.0° | 23.3° |
| C20 | C15 | S01 | O04 | 61.7° | 156.2° |
| C20 | C15 | S01 | N03 | 54.6° | 90.2° |
| C20 | C15 | C16 | H21 | 173.2° | 179.8° |
| C16 | C15 | S01 | O05 | 8.9° | 156.5° |
| C16 | C15 | S01 | O04 | 121.4° | 23.6° |
| C16 | C15 | S01 | N03 | 122.3° | 90.0° |
| C16 | C15 | C20 | H23 | 177.9° | 180.0° |
| C11 | C10 | C09 | C14 | 0.9° | 0.4° |
| C11 | C10 | C09 | H15 | 180.0° | 179.9° |
| C11 | C10 | C09 | C08 | 176.4° | 180.0° |
| C10 | C11 | C12 | H17 | 172.6° | 179.8° |
| C14 | C09 | C10 | C08 | 175.5° | 179.6° |
| C14 | C09 | C08 | C01 | 153.4° | 90.4° |
| C14 | C09 | C08 | H13 | 86.0° | 149.7° |
| C14 | C09 | C08 | H14 | 32.7° | 29.7° |
| C14 | C09 | C10 | H15 | 179.1° | 179.7° |
| C09 | C14 | C13 | H18 | 178.0° | 179.7° |
| C15 | S01 | O05 | O04 | 124.3° | 122.9° |
| C15 | S01 | O05 | N03 | 116.5° | 114.1° |
| C15 | S01 | O04 | N03 | 122.1° | 114.1° |
| C15 | S01 | N03 | C01 | 101.3° | 65.0° |
| C15 | S01 | N03 | H20 | 19.5° | 115.0° |
| S01 | C15 | C16 | H21 | 3.7° | 0.0° |
| S01 | C15 | C20 | H23 | 4.7° | 0.2° |
| C10 | C09 | C08 | C01 | 21.9° | 90.0° |
| C10 | C09 | C08 | H13 | 98.8° | 29.9° |
| C10 | C09 | C08 | H14 | 142.5° | 150.0° |
| C09 | C10 | C11 | H16 | 175.0° | 179.9° |
| C10 | C09 | C14 | H19 | 179.4° | 180.0° |
| C09 | C08 | C01 | H13 | 120.7° | 120.0° |
| C09 | C08 | C01 | H14 | 120.7° | 120.0° |
| C09 | C08 | C01 | N03 | 105.0° | 65.0° |
| C09 | C08 | C01 | C02 | 131.8° | 175.0° |
| C09 | C08 | C01 | H1 | 15.5° | 55.1° |
| C09 | C08 | H13 | H14 | 118.0° | 120.1° |
| C08 | C09 | C10 | H15 | 3.6° | 0.1° |
| C08 | C09 | C14 | H19 | 5.2° | 0.3° |
| O05 | S01 | O04 | N03 | 122.2° | 122.9° |
| O05 | S01 | N03 | C01 | 153.1° | 48.5° |
| O05 | S01 | N03 | H20 | 86.1° | 131.5° |
| O04 | S01 | N03 | C01 | 21.9° | 178.6° |
| O04 | S01 | N03 | H20 | 142.8° | 1.4° |
| S01 | N03 | C01 | C08 | 128.6° | 95.0° |
| S01 | N03 | C01 | H20 | 120.9° | 180.0° |
| S01 | N03 | C01 | C02 | 105.7° | 145.0° |
| S01 | N03 | C01 | H1 | 9.3° | 25.0° |
| C08 | C01 | N03 | C02 | 125.7° | 120.0° |
| C08 | C01 | N03 | H1 | 119.3° | 120.0° |
| C08 | C01 | C02 | H1 | 115.5° | 120.0° |
| C08 | C01 | C02 | N01 | 105.4° | 60.0° |
| C08 | C01 | C02 | O01 | 71.8° | 120.0° |
| C01 | C08 | H13 | H14 | 118.0° | 120.0° |
| C08 | C01 | N03 | H20 | 7.7° | 85.0° |
| N03 | C01 | C02 | H1 | 115.6° | 120.0° |
| N03 | C01 | C02 | N01 | 125.8° | 180.0° |
| N03 | C01 | C02 | O01 | 57.1° | 0.0° |
| N03 | C01 | C08 | H13 | 134.4° | 55.0° |
| N03 | C01 | C08 | H14 | 15.7° | 175.0° |
| C01 | C02 | N01 | O01 | 176.6° | 180.0° |
| C01 | C02 | N01 | C03 | 170.1° | 180.0° |
| C01 | C02 | N01 | H2 | 9.9° | 0.0° |
| C02 | C01 | C08 | H13 | 11.1° | 65.0° |
| C02 | C01 | C08 | H14 | 107.6° | 55.0° |
| C02 | C01 | N03 | H20 | 133.5° | 35.0° |
| C02 | N01 | C03 | H2 | 180.0° | 180.0° |
| C02 | N01 | C03 | C05 | 120.0° | 85.0° |
| C02 | N01 | C03 | C04 | 111.5° | 155.0° |
| N01 | C02 | C01 | H1 | 10.1° | 60.0° |
| C02 | N01 | C03 | H3 | 4.5° | 35.0° |
| O01 | C02 | N01 | C03 | 13.2° | 0.0° |
| O01 | C02 | C01 | H1 | 172.7° | 120.0° |
| O01 | C02 | N01 | H2 | 166.7° | 180.0° |
| N01 | C03 | C05 | C07 | 53.8° | 176.3° |
| N01 | C03 | C04 | O02 | 38.2° | 26.3° |
| N01 | C03 | C05 | C04 | 128.9° | 120.0° |
| N01 | C03 | C05 | H3 | 116.7° | 120.0° |
| N01 | C03 | C04 | H3 | 116.8° | 120.0° |
| N01 | C03 | C05 | C06 | 73.6° | 63.7° |
| N01 | C03 | C04 | N02 | 144.7° | 153.8° |
| N01 | C03 | C05 | H6 | 168.3° | 56.3° |
| C07 | C05 | C03 | C06 | 127.4° | 120.0° |
| C07 | C05 | C03 | H6 | 114.5° | 120.0° |
| C07 | C05 | C03 | C04 | 75.1° | 63.7° |
| C07 | C05 | C06 | H6 | 112.4° | 120.0° |
| C07 | C05 | C03 | H3 | 170.5° | 56.3° |
| C07 | C05 | C06 | H7 | 180.0° | 60.0° |
| C07 | C05 | C06 | H8 | 60.0° | 60.0° |
| C07 | C05 | C06 | H9 | 60.0° | 180.0° |
| C05 | C07 | H10 | H11 | 120.0° | 120.0° |
| C05 | C07 | H10 | H12 | 120.0° | 120.0° |
| C05 | C07 | H11 | H12 | 120.0° | 120.0° |
| O02 | C04 | C03 | C05 | 91.1° | 93.8° |
| O02 | C04 | C03 | N02 | 177.2° | 179.9° |
| O02 | C04 | N02 | O03 | 2.4° | 5.2° |
| O02 | C04 | C03 | H3 | 155.0° | 146.3° |
| O02 | C04 | N02 | H4 | 177.5° | 174.8° |
| C05 | C03 | C04 | H3 | 113.9° | 120.0° |
| C03 | C05 | C06 | H6 | 118.1° | 120.0° |
| C05 | C03 | C04 | N02 | 86.1° | 86.2° |
| C05 | C03 | N01 | H2 | 60.1° | 95.0° |
| C03 | C05 | C06 | H7 | 50.5° | 60.0° |
| C03 | C05 | C06 | H8 | 69.4° | 180.0° |
| C03 | C05 | C06 | H9 | 170.6° | 60.0° |
| C03 | C05 | C07 | H10 | 180.0° | 54.5° |
| C03 | C05 | C07 | H11 | 60.0° | 174.5° |
| C03 | C05 | C07 | H12 | 60.0° | 65.5° |
| C04 | C03 | C05 | C06 | 157.5° | 56.3° |
| C03 | C04 | N02 | O03 | 174.8° | 174.8° |
| C04 | C03 | N01 | H2 | 68.5° | 25.0° |
| C03 | C04 | N02 | H4 | 5.2° | 5.2° |
| C04 | C03 | C05 | H6 | 39.5° | 176.3° |
| C06 | C05 | C03 | H3 | 43.1° | 176.3° |
| C05 | C06 | H7 | H8 | 120.0° | 120.0° |
| C05 | C06 | H7 | H9 | 120.0° | 119.9° |
| C05 | C06 | H8 | H9 | 120.0° | 120.0° |
| C06 | C05 | C07 | H10 | 46.2° | 174.5° |
| C06 | C05 | C07 | H11 | 73.8° | 65.5° |
| C06 | C05 | C07 | H12 | 166.2° | 54.5° |
| C04 | N02 | O03 | H4 | 180.0° | 180.0° |
| N02 | C04 | C03 | H3 | 27.9° | 33.8° |
| C04 | N02 | O03 | H5 | 1.1° | 180.0° |
| H1 | C01 | C08 | H13 | 105.2° | 175.0° |
| H1 | C01 | C08 | H14 | 136.2° | 65.0° |
| H1 | C01 | N03 | H20 | 111.6° | 155.0° |
| H2 | N01 | C03 | H3 | 175.5° | 145.0° |
| H3 | C03 | C05 | H6 | 75.0° | 63.7° |
| H4 | N02 | O03 | H5 | 178.9° | 0.0° |
| H6 | C05 | C06 | H7 | 67.6° | 179.9° |
| H6 | C05 | C06 | H8 | 172.5° | 60.0° |
| H6 | C05 | C06 | H9 | 52.4° | 60.0° |
| H6 | C05 | C07 | H10 | 65.8° | 65.5° |
| H6 | C05 | C07 | H11 | 174.2° | 54.5° |
| H6 | C05 | C07 | H12 | 54.2° | 174.5° |
| H7 | C06 | H8 | H9 | 120.0° | 120.0° |
| H10 | C07 | H11 | H12 | 120.0° | 120.0° |
| H15 | C10 | C11 | H16 | 5.0° | 0.0° |
| H16 | C11 | C12 | H17 | 7.4° | 0.2° |
| H17 | C12 | C13 | H18 | 5.9° | 0.2° |
| H18 | C13 | C14 | H19 | 2.0° | 0.3° |
