TVB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| O13 | S12 | doub | 1.42Å | 1.46Å | |
| C02 | N11 | sing | 1.47Å | 1.47Å | |
| C02 | C03 | sing | 1.53Å | 1.52Å | |
| C09 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.43Å | Aromatic |
| N11 | S12 | sing | 1.66Å | 1.66Å | |
| N11 | C10 | sing | 1.40Å | 1.45Å | |
| O22 | S12 | doub | 1.42Å | 1.45Å | |
| S12 | C14 | sing | 1.76Å | 1.74Å | |
| C10 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.53Å | 1.53Å | |
| C07 | C06 | sing | 1.38Å | 1.42Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.57Å | |
| C05 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C20 | sing | 1.47Å | 1.54Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C08 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | O1 | doub | 1.21Å | 1.41Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N11 | 111.7° | 109.8° |
| C01 | C02 | C03 | 107.6° | 109.8° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 107.4° | 109.8° |
| O13 | S12 | N11 | 107.9° | 106.4° |
| O13 | S12 | O22 | 114.1° | 123.1° |
| O13 | S12 | C14 | 110.1° | 106.4° |
| N11 | C02 | C03 | 114.2° | 107.8° |
| C02 | N11 | S12 | 116.8° | 120.5° |
| C02 | N11 | C10 | 118.7° | 118.9° |
| N11 | C02 | H4 | 108.2° | 109.8° |
| C02 | C03 | C04 | 112.6° | 108.8° |
| C03 | C02 | H4 | 107.5° | 109.8° |
| C02 | C03 | H5 | 108.7° | 109.5° |
| C02 | C03 | H6 | 108.7° | 109.6° |
| C10 | C09 | C08 | 115.7° | 120.0° |
| C09 | C10 | N11 | 119.6° | 119.1° |
| C09 | C10 | C05 | 122.6° | 120.0° |
| C10 | C09 | H12 | 122.1° | 120.0° |
| C09 | C08 | C07 | 122.5° | 119.9° |
| C09 | C08 | H11 | 118.8° | 120.0° |
| C08 | C09 | H12 | 122.1° | 120.0° |
| S12 | N11 | C10 | 118.9° | 120.6° |
| N11 | S12 | O22 | 109.2° | 106.4° |
| N11 | S12 | C14 | 105.7° | 107.2° |
| N11 | C10 | C05 | 117.8° | 120.9° |
| O22 | S12 | C14 | 109.4° | 106.4° |
| S12 | C14 | C19 | 118.2° | 119.9° |
| S12 | C14 | C15 | 120.2° | 119.8° |
| C10 | C05 | C04 | 119.1° | 121.4° |
| C10 | C05 | C06 | 121.5° | 119.6° |
| C08 | C07 | C06 | 120.5° | 120.1° |
| C08 | C07 | H10 | 119.8° | 120.0° |
| C07 | C08 | H11 | 118.7° | 120.0° |
| C03 | C04 | C05 | 104.9° | 110.5° |
| C04 | C03 | H5 | 108.7° | 109.6° |
| C04 | C03 | H6 | 108.7° | 109.6° |
| C03 | C04 | H7 | 110.6° | 109.3° |
| C03 | C04 | H8 | 110.6° | 109.3° |
| C07 | C06 | C05 | 117.2° | 120.3° |
| C07 | C06 | H9 | 121.4° | 119.8° |
| C06 | C07 | H10 | 119.7° | 119.9° |
| C04 | C05 | C06 | 119.4° | 119.0° |
| C05 | C04 | H7 | 110.6° | 109.3° |
| C05 | C04 | H8 | 110.6° | 109.1° |
| C05 | C06 | H9 | 121.4° | 119.8° |
| C19 | C14 | C15 | 121.7° | 120.3° |
| C14 | C19 | C18 | 120.1° | 120.2° |
| C14 | C19 | H16 | 120.0° | 119.9° |
| C14 | C15 | C16 | 117.6° | 120.2° |
| C14 | C15 | H13 | 121.2° | 119.9° |
| C19 | C18 | C17 | 118.7° | 119.8° |
| C19 | C18 | H15 | 120.6° | 120.1° |
| C18 | C19 | H16 | 119.9° | 119.9° |
| C15 | C16 | C17 | 120.2° | 119.8° |
| C16 | C15 | H13 | 121.2° | 119.9° |
| C15 | C16 | H14 | 119.9° | 120.1° |
| C18 | C17 | C16 | 121.6° | 119.7° |
| C18 | C17 | C20 | 111.7° | 120.1° |
| C17 | C18 | H15 | 120.6° | 120.1° |
| C16 | C17 | C20 | 126.5° | 120.2° |
| C17 | C16 | H14 | 119.9° | 120.1° |
| C17 | C20 | H17 | 122.5° | 120.0° |
| C17 | C20 | O1 | 115.1° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H5 | C03 | H6 | 109.5° | 109.7° |
| H7 | C04 | H8 | 109.5° | 109.3° |
| H17 | C20 | O1 | 122.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N11 | C03 | 122.3° | 119.6° |
| C01 | C02 | N11 | H4 | 118.0° | 120.8° |
| C01 | C02 | C03 | H4 | 115.4° | 120.8° |
| C01 | C02 | N11 | S12 | 101.6° | 15.7° |
| C01 | C02 | N11 | C10 | 105.0° | 164.2° |
| C01 | C02 | C03 | C04 | 156.3° | 177.2° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.1° |
| C02 | C01 | H2 | H3 | 120.0° | 120.1° |
| C01 | C02 | C03 | H5 | 35.8° | 63.0° |
| C01 | C02 | C03 | H6 | 83.2° | 57.4° |
| O13 | S12 | N11 | C02 | 50.9° | 157.9° |
| O13 | S12 | N11 | O22 | 124.5° | 132.9° |
| O13 | S12 | N11 | C14 | 117.8° | 113.5° |
| O13 | S12 | N11 | C10 | 155.8° | 22.1° |
| O13 | S12 | O22 | C14 | 123.9° | 122.9° |
| O13 | S12 | C14 | C19 | 21.9° | 156.4° |
| O13 | S12 | C14 | C15 | 159.1° | 23.9° |
| N11 | C02 | C03 | H4 | 120.1° | 119.5° |
| C02 | N11 | C10 | C09 | 144.7° | 166.8° |
| C02 | N11 | S12 | C10 | 153.4° | 180.0° |
| C02 | N11 | S12 | O22 | 175.4° | 24.9° |
| C02 | N11 | S12 | C14 | 66.9° | 88.6° |
| C02 | N11 | C10 | C05 | 35.7° | 13.5° |
| N11 | C02 | C03 | C04 | 31.8° | 63.2° |
| N11 | C02 | C01 | H1 | 180.0° | 62.8° |
| N11 | C02 | C01 | H2 | 60.0° | 177.2° |
| N11 | C02 | C01 | H3 | 60.0° | 57.2° |
| N11 | C02 | C03 | H5 | 88.7° | 56.6° |
| N11 | C02 | C03 | H6 | 152.2° | 177.0° |
| C03 | C02 | N11 | S12 | 136.1° | 135.4° |
| C03 | C02 | N11 | C10 | 17.3° | 44.6° |
| C02 | C03 | C04 | H5 | 120.4° | 119.7° |
| C02 | C03 | C04 | H6 | 120.5° | 119.8° |
| C02 | C03 | C04 | C05 | 58.9° | 51.3° |
| C03 | C02 | C01 | H1 | 54.0° | 178.8° |
| C03 | C02 | C01 | H2 | 66.0° | 58.8° |
| C03 | C02 | C01 | H3 | 174.0° | 61.2° |
| C02 | C03 | H5 | H6 | 118.6° | 120.3° |
| C02 | C03 | C04 | H7 | 178.2° | 171.6° |
| C02 | C03 | C04 | H8 | 60.4° | 68.8° |
| C10 | C09 | C08 | H12 | 180.0° | 180.0° |
| C09 | C10 | N11 | S12 | 62.5° | 13.2° |
| C09 | C10 | N11 | C05 | 179.6° | 179.7° |
| C10 | C09 | C08 | C07 | 1.3° | 0.0° |
| C09 | C10 | C05 | C04 | 177.8° | 179.8° |
| C09 | C10 | C05 | C06 | 1.0° | 0.2° |
| C10 | C09 | C08 | H11 | 178.7° | 180.0° |
| C08 | C09 | C10 | N11 | 179.3° | 179.6° |
| C08 | C09 | C10 | C05 | 0.3° | 0.1° |
| C09 | C08 | C07 | H11 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 1.1° | 0.1° |
| C09 | C08 | C07 | H10 | 178.9° | 179.9° |
| N11 | S12 | O22 | C14 | 115.3° | 114.1° |
| S12 | N11 | C10 | C05 | 117.1° | 166.5° |
| N11 | S12 | C14 | C19 | 94.5° | 90.0° |
| N11 | S12 | C14 | C15 | 84.6° | 89.7° |
| S12 | N11 | C02 | H4 | 16.5° | 105.1° |
| C10 | N11 | S12 | O22 | 31.3° | 155.1° |
| C10 | N11 | S12 | C14 | 86.4° | 91.4° |
| N11 | C10 | C05 | C04 | 2.6° | 0.5° |
| N11 | C10 | C05 | C06 | 179.4° | 179.5° |
| C10 | N11 | C02 | H4 | 136.9° | 74.9° |
| N11 | C10 | C09 | H12 | 0.7° | 0.4° |
| O22 | S12 | C14 | C19 | 148.0° | 23.6° |
| O22 | S12 | C14 | C15 | 32.9° | 156.7° |
| S12 | C14 | C19 | C15 | 179.1° | 179.7° |
| S12 | C14 | C19 | C18 | 178.1° | 179.7° |
| S12 | C14 | C15 | C16 | 178.3° | 179.7° |
| S12 | C14 | C15 | H13 | 1.7° | 0.3° |
| S12 | C14 | C19 | H16 | 1.9° | 0.3° |
| C10 | C05 | C04 | C03 | 43.1° | 20.7° |
| C10 | C05 | C06 | C07 | 1.3° | 0.1° |
| C10 | C05 | C04 | C06 | 176.9° | 180.0° |
| C10 | C05 | C04 | H7 | 162.4° | 141.0° |
| C10 | C05 | C04 | H8 | 76.2° | 99.6° |
| C10 | C05 | C06 | H9 | 178.7° | 179.9° |
| C05 | C10 | C09 | H12 | 179.8° | 179.9° |
| C08 | C07 | C06 | H10 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.2° | 0.0° |
| C08 | C07 | C06 | H9 | 179.7° | 180.0° |
| C07 | C08 | C09 | H12 | 178.7° | 180.0° |
| C03 | C04 | C05 | H7 | 119.3° | 120.3° |
| C03 | C04 | C05 | H8 | 119.3° | 120.3° |
| C03 | C04 | C05 | C06 | 133.8° | 159.3° |
| C04 | C03 | C02 | H4 | 88.3° | 56.4° |
| C04 | C03 | H5 | H6 | 118.6° | 120.3° |
| C03 | C04 | H7 | H8 | 122.1° | 119.6° |
| C07 | C06 | C05 | C04 | 178.0° | 179.9° |
| C07 | C06 | C05 | H9 | 180.0° | 180.0° |
| C06 | C07 | C08 | H11 | 178.9° | 179.9° |
| C05 | C04 | C03 | H5 | 61.5° | 68.4° |
| C05 | C04 | C03 | H6 | 179.4° | 171.2° |
| C05 | C04 | H7 | H8 | 122.1° | 119.3° |
| C04 | C05 | C06 | H9 | 1.9° | 0.1° |
| C06 | C05 | C04 | H7 | 14.5° | 39.0° |
| C06 | C05 | C04 | H8 | 107.0° | 80.4° |
| C05 | C06 | C07 | H10 | 179.8° | 180.0° |
| C14 | C19 | C18 | H16 | 180.0° | 180.0° |
| C19 | C14 | C15 | C16 | 0.8° | 0.0° |
| C14 | C19 | C18 | C17 | 2.0° | 0.1° |
| C19 | C14 | C15 | H13 | 179.2° | 180.0° |
| C14 | C19 | C18 | H15 | 178.0° | 180.0° |
| C15 | C14 | C19 | C18 | 1.0° | 0.0° |
| C14 | C15 | C16 | H13 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 1.6° | 0.0° |
| C14 | C15 | C16 | H14 | 178.4° | 179.9° |
| C15 | C14 | C19 | H16 | 179.0° | 180.0° |
| C19 | C18 | C17 | H15 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 2.9° | 0.1° |
| C19 | C18 | C17 | C20 | 178.1° | 180.0° |
| C15 | C16 | C17 | C18 | 2.7° | 0.0° |
| C15 | C16 | C17 | H14 | 180.0° | 179.9° |
| C15 | C16 | C17 | C20 | 177.2° | 180.0° |
| C18 | C17 | C16 | C20 | 174.5° | 180.0° |
| C18 | C17 | C16 | H14 | 177.3° | 180.0° |
| C17 | C18 | C19 | H16 | 178.0° | 180.0° |
| C18 | C17 | C20 | H17 | 7.3° | 0.0° |
| C18 | C17 | C20 | O1 | 172.8° | 180.0° |
| C17 | C16 | C15 | H13 | 178.4° | 180.0° |
| C16 | C17 | C18 | H15 | 177.1° | 180.0° |
| C16 | C17 | C20 | H17 | 177.8° | 180.0° |
| C16 | C17 | C20 | O1 | 2.2° | 0.1° |
| C20 | C17 | C16 | H14 | 2.8° | 0.1° |
| C20 | C17 | C18 | H15 | 1.9° | 0.0° |
| C17 | C20 | H17 | O1 | 180.0° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H1 | C01 | C02 | H4 | 61.5° | 58.0° |
| H2 | C01 | C02 | H4 | 178.5° | 62.0° |
| H3 | C01 | C02 | H4 | 58.5° | 178.0° |
| H4 | C02 | C03 | H5 | 151.3° | 176.1° |
| H4 | C02 | C03 | H6 | 32.2° | 63.4° |
| H5 | C03 | C04 | H7 | 57.8° | 51.9° |
| H5 | C03 | C04 | H8 | 179.2° | 171.5° |
| H6 | C03 | C04 | H7 | 61.3° | 68.6° |
| H6 | C03 | C04 | H8 | 60.1° | 51.1° |
| H9 | C06 | C07 | H10 | 0.2° | 0.0° |
| H10 | C07 | C08 | H11 | 1.1° | 0.0° |
| H11 | C08 | C09 | H12 | 1.3° | 0.0° |
| H13 | C15 | C16 | H14 | 1.6° | 0.0° |
| H15 | C18 | C19 | H16 | 2.0° | 0.0° |
