VTR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR28 | C27 | sing | 1.89Å | 1.94Å | |
| O30 | C29 | sing | 1.36Å | 1.41Å | |
| C27 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C05 | sing | 1.40Å | 1.37Å | Aromatic |
| C29 | C31 | sing | 1.39Å | 1.41Å | Aromatic |
| O26 | C06 | doub | 1.22Å | 1.18Å | |
| C06 | C05 | sing | 1.47Å | 1.61Å | |
| C06 | C07 | sing | 1.47Å | 1.57Å | |
| C05 | C03 | doub | 1.40Å | 1.44Å | Aromatic |
| C31 | O32 | sing | 1.36Å | 1.41Å | |
| C31 | C02 | doub | 1.39Å | 1.34Å | Aromatic |
| C08 | C07 | doub | 1.36Å | 1.36Å | Aromatic |
| C08 | C09 | sing | 1.46Å | 1.40Å | Aromatic |
| C07 | O25 | sing | 1.35Å | 1.36Å | Aromatic |
| O21 | C12 | doub | 1.22Å | 1.20Å | |
| C09 | C10 | doub | 1.39Å | 1.36Å | Aromatic |
| C09 | C24 | sing | 1.41Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| O25 | C24 | sing | 1.35Å | 1.35Å | Aromatic |
| C17 | N16 | sing | 1.48Å | 1.28Å | |
| C17 | C18 | sing | 1.55Å | 1.58Å | |
| C24 | C23 | doub | 1.39Å | 1.47Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.41Å | Aromatic |
| C03 | BR04 | sing | 1.89Å | 1.90Å | |
| C11 | C12 | sing | 1.48Å | 1.52Å | |
| C11 | C22 | doub | 1.40Å | 1.46Å | Aromatic |
| C12 | N13 | sing | 1.35Å | 1.53Å | |
| C02 | O01 | sing | 1.36Å | 1.42Å | |
| C23 | C22 | sing | 1.36Å | 1.40Å | Aromatic |
| C15 | N16 | sing | 1.47Å | 1.20Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| N16 | C20 | sing | 1.48Å | 1.60Å | |
| N13 | C14 | sing | 1.46Å | 1.56Å | |
| C18 | C19 | sing | 1.55Å | 1.47Å | |
| C19 | C20 | sing | 1.54Å | 1.33Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| O01 | H9 | sing | 0.97Å | 0.95Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| N13 | H11 | sing | 0.97Å | 1.00Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| O30 | H20 | sing | 0.97Å | 0.95Å | |
| O32 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR28 | C27 | C29 | 114.0° | 120.1° |
| BR28 | C27 | C05 | 123.3° | 120.0° |
| O30 | C29 | C27 | 118.6° | 119.9° |
| O30 | C29 | C31 | 120.9° | 119.9° |
| C29 | O30 | H20 | 109.5° | 114.0° |
| C29 | C27 | C05 | 122.7° | 119.9° |
| C27 | C29 | C31 | 120.5° | 120.1° |
| C27 | C05 | C06 | 124.9° | 120.1° |
| C27 | C05 | C03 | 115.2° | 119.9° |
| C29 | C31 | O32 | 122.1° | 120.0° |
| C29 | C31 | C02 | 119.3° | 120.1° |
| O26 | C06 | C05 | 123.7° | 120.0° |
| O26 | C06 | C07 | 114.9° | 120.0° |
| C05 | C06 | C07 | 121.4° | 120.0° |
| C06 | C05 | C03 | 119.9° | 120.1° |
| C06 | C07 | C08 | 117.7° | 125.1° |
| C06 | C07 | O25 | 131.9° | 125.1° |
| C05 | C03 | C02 | 122.1° | 119.9° |
| C05 | C03 | BR04 | 116.8° | 120.1° |
| O32 | C31 | C02 | 118.6° | 119.9° |
| C31 | O32 | H21 | 109.5° | 114.0° |
| C31 | C02 | C03 | 120.3° | 120.1° |
| C31 | C02 | O01 | 117.1° | 119.9° |
| C07 | C08 | C09 | 104.7° | 106.0° |
| C08 | C07 | O25 | 110.4° | 109.8° |
| C07 | C08 | H10 | 127.7° | 127.0° |
| C08 | C09 | C10 | 126.4° | 134.1° |
| C08 | C09 | C24 | 109.3° | 105.7° |
| C09 | C08 | H10 | 127.7° | 127.0° |
| C07 | O25 | C24 | 108.6° | 110.9° |
| O21 | C12 | C11 | 120.4° | 120.0° |
| O21 | C12 | N13 | 120.3° | 120.0° |
| C10 | C09 | C24 | 124.3° | 120.2° |
| C09 | C10 | C11 | 119.7° | 119.3° |
| C09 | C10 | H1 | 120.1° | 120.4° |
| C09 | C24 | O25 | 107.0° | 107.5° |
| C09 | C24 | C23 | 118.2° | 119.5° |
| C10 | C11 | C12 | 111.0° | 120.0° |
| C10 | C11 | C22 | 119.1° | 120.0° |
| C11 | C10 | H1 | 120.2° | 120.3° |
| O25 | C24 | C23 | 134.7° | 133.0° |
| N16 | C17 | C18 | 106.6° | 103.2° |
| C17 | N16 | C15 | 115.7° | 111.0° |
| C17 | N16 | C20 | 107.5° | 105.9° |
| N16 | C17 | H4 | 110.2° | 110.7° |
| N16 | C17 | H5 | 110.2° | 110.7° |
| C17 | C18 | C19 | 104.9° | 102.9° |
| C18 | C17 | H4 | 110.2° | 110.7° |
| C18 | C17 | H5 | 110.2° | 110.6° |
| C17 | C18 | H15 | 110.6° | 110.7° |
| C17 | C18 | H16 | 110.6° | 110.7° |
| C24 | C23 | C22 | 118.3° | 120.3° |
| C24 | C23 | H19 | 120.8° | 119.9° |
| C02 | C03 | BR04 | 121.2° | 120.0° |
| C03 | C02 | O01 | 122.6° | 120.0° |
| C12 | C11 | C22 | 129.9° | 120.0° |
| C11 | C12 | N13 | 119.2° | 120.0° |
| C11 | C22 | C23 | 120.3° | 120.8° |
| C11 | C22 | H8 | 119.9° | 119.6° |
| C12 | N13 | C14 | 125.4° | 120.0° |
| C12 | N13 | H11 | 117.3° | 120.0° |
| C02 | O01 | H9 | 109.5° | 114.0° |
| C23 | C22 | H8 | 119.8° | 119.6° |
| C22 | C23 | H19 | 120.8° | 119.8° |
| N16 | C15 | C14 | 115.7° | 109.5° |
| C15 | N16 | C20 | 115.9° | 111.0° |
| N16 | C15 | H2 | 107.9° | 109.5° |
| N16 | C15 | H3 | 107.9° | 109.5° |
| C15 | C14 | N13 | 117.6° | 109.5° |
| C14 | C15 | H2 | 107.9° | 109.4° |
| C14 | C15 | H3 | 107.9° | 109.5° |
| C15 | C14 | H12 | 107.4° | 109.5° |
| C15 | C14 | H13 | 107.4° | 109.4° |
| N16 | C20 | C19 | 106.8° | 107.1° |
| N16 | C20 | H6 | 110.1° | 110.0° |
| N16 | C20 | H7 | 110.1° | 110.0° |
| C14 | N13 | H11 | 117.3° | 120.0° |
| N13 | C14 | H12 | 107.4° | 109.5° |
| N13 | C14 | H13 | 107.4° | 109.4° |
| C18 | C19 | C20 | 104.3° | 105.1° |
| C19 | C18 | H15 | 110.6° | 110.8° |
| C19 | C18 | H16 | 110.6° | 110.7° |
| C18 | C19 | H17 | 110.8° | 110.3° |
| C18 | C19 | H18 | 110.7° | 110.3° |
| C19 | C20 | H6 | 110.1° | 109.9° |
| C19 | C20 | H7 | 110.1° | 110.0° |
| C20 | C19 | H17 | 110.7° | 110.3° |
| C20 | C19 | H18 | 110.7° | 110.3° |
| H2 | C15 | H3 | 109.4° | 109.5° |
| H4 | C17 | H5 | 109.5° | 110.7° |
| H6 | C20 | H7 | 109.5° | 109.9° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.5° | 110.7° |
| H17 | C19 | H18 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR28 | C27 | C29 | O30 | 0.2° | 0.3° |
| BR28 | C27 | C29 | C05 | 179.9° | 179.8° |
| BR28 | C27 | C29 | C31 | 179.4° | 180.0° |
| BR28 | C27 | C05 | C06 | 1.2° | 0.2° |
| BR28 | C27 | C05 | C03 | 179.5° | 179.8° |
| O30 | C29 | C27 | C31 | 179.2° | 179.7° |
| O30 | C29 | C27 | C05 | 179.6° | 180.0° |
| O30 | C29 | C31 | O32 | 0.7° | 0.3° |
| O30 | C29 | C31 | C02 | 179.5° | 179.7° |
| C29 | C27 | C05 | C06 | 178.9° | 180.0° |
| C29 | C27 | C05 | C03 | 0.4° | 0.0° |
| C27 | C29 | C31 | O32 | 179.9° | 180.0° |
| C27 | C29 | C31 | C02 | 0.3° | 0.6° |
| C27 | C29 | O30 | H20 | 180.0° | 90.1° |
| C05 | C27 | C29 | C31 | 0.5° | 0.3° |
| C27 | C05 | C06 | O26 | 96.1° | 89.3° |
| C27 | C05 | C06 | C03 | 179.3° | 180.0° |
| C27 | C05 | C06 | C07 | 82.9° | 90.7° |
| C27 | C05 | C03 | C02 | 0.3° | 0.0° |
| C27 | C05 | C03 | BR04 | 179.6° | 180.0° |
| C29 | C31 | O32 | C02 | 179.8° | 179.5° |
| C29 | C31 | C02 | C03 | 0.2° | 0.6° |
| C29 | C31 | C02 | O01 | 179.1° | 179.7° |
| C31 | C29 | O30 | H20 | 0.8° | 89.6° |
| C29 | C31 | O32 | H21 | 180.0° | 90.0° |
| O26 | C06 | C05 | C07 | 179.0° | 180.0° |
| O26 | C06 | C05 | C03 | 83.2° | 90.7° |
| O26 | C06 | C07 | C08 | 154.7° | 5.1° |
| O26 | C06 | C07 | O25 | 24.5° | 175.1° |
| C05 | C06 | C07 | C08 | 24.4° | 174.9° |
| C05 | C06 | C07 | O25 | 156.4° | 4.9° |
| C06 | C05 | C03 | C02 | 179.1° | 180.0° |
| C06 | C05 | C03 | BR04 | 0.3° | 0.0° |
| C07 | C06 | C05 | C03 | 97.8° | 89.3° |
| C06 | C07 | C08 | O25 | 179.4° | 179.8° |
| C06 | C07 | C08 | C09 | 179.7° | 179.9° |
| C06 | C07 | O25 | C24 | 179.6° | 180.0° |
| C06 | C07 | C08 | H10 | 0.3° | 0.2° |
| C05 | C03 | C02 | C31 | 0.1° | 0.3° |
| C05 | C03 | C02 | BR04 | 179.3° | 180.0° |
| C05 | C03 | C02 | O01 | 179.1° | 180.0° |
| O32 | C31 | C02 | C03 | 180.0° | 180.0° |
| O32 | C31 | C02 | O01 | 0.7° | 0.2° |
| C31 | C02 | C03 | O01 | 179.2° | 179.7° |
| C31 | C02 | C03 | BR04 | 179.5° | 179.7° |
| C31 | C02 | O01 | H9 | 180.0° | 90.3° |
| C02 | C31 | O32 | H21 | 0.2° | 90.5° |
| C07 | C08 | C09 | H10 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 179.7° | 180.0° |
| C07 | C08 | C09 | C24 | 0.1° | 0.0° |
| C08 | C07 | O25 | C24 | 0.4° | 0.1° |
| C09 | C08 | C07 | O25 | 0.3° | 0.1° |
| C08 | C09 | C10 | C24 | 179.6° | 180.0° |
| C08 | C09 | C10 | C11 | 179.6° | 180.0° |
| C08 | C09 | C24 | O25 | 0.1° | 0.1° |
| C08 | C09 | C24 | C23 | 179.9° | 179.4° |
| C08 | C09 | C10 | H1 | 0.4° | 0.3° |
| C07 | O25 | C24 | C09 | 0.3° | 0.1° |
| C07 | O25 | C24 | C23 | 179.8° | 179.3° |
| O25 | C07 | C08 | H10 | 179.7° | 180.0° |
| O21 | C12 | C11 | C10 | 129.5° | 0.0° |
| O21 | C12 | C11 | N13 | 177.1° | 179.9° |
| O21 | C12 | C11 | C22 | 50.9° | 180.0° |
| O21 | C12 | N13 | C14 | 179.7° | 0.0° |
| O21 | C12 | N13 | H11 | 0.3° | 180.0° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C10 | C09 | C24 | O25 | 179.5° | 179.9° |
| C10 | C09 | C24 | C23 | 0.4° | 0.6° |
| C09 | C10 | C11 | C12 | 178.8° | 179.7° |
| C09 | C10 | C11 | C22 | 0.8° | 0.3° |
| C10 | C09 | C08 | H10 | 0.3° | 0.1° |
| C24 | C09 | C10 | C11 | 0.9° | 0.0° |
| C09 | C24 | O25 | C23 | 180.0° | 179.2° |
| C09 | C24 | C23 | C22 | 0.0° | 0.9° |
| C24 | C09 | C10 | H1 | 179.1° | 179.7° |
| C24 | C09 | C08 | H10 | 179.9° | 179.9° |
| C09 | C24 | C23 | H19 | 180.0° | 180.0° |
| C10 | C11 | C12 | C22 | 179.6° | 180.0° |
| C10 | C11 | C12 | N13 | 47.6° | 180.0° |
| C10 | C11 | C22 | C23 | 0.4° | 0.0° |
| C10 | C11 | C22 | H8 | 179.5° | 180.0° |
| O25 | C24 | C23 | C22 | 180.0° | 180.0° |
| O25 | C24 | C23 | H19 | 0.0° | 0.8° |
| N16 | C17 | C18 | H4 | 119.5° | 118.5° |
| N16 | C17 | C18 | H5 | 119.6° | 118.4° |
| C17 | N16 | C15 | C20 | 127.1° | 117.4° |
| C17 | N16 | C15 | C14 | 170.4° | 169.9° |
| N16 | C17 | C18 | C19 | 17.3° | 37.4° |
| C17 | N16 | C20 | C19 | 20.5° | 25.3° |
| C17 | N16 | C15 | H2 | 68.7° | 50.0° |
| C17 | N16 | C15 | H3 | 49.5° | 70.0° |
| N16 | C17 | H4 | H5 | 121.3° | 123.1° |
| C17 | N16 | C20 | H6 | 99.1° | 94.0° |
| C17 | N16 | C20 | H7 | 140.1° | 144.8° |
| N16 | C17 | C18 | H15 | 136.6° | 81.0° |
| N16 | C17 | C18 | H16 | 102.0° | 155.8° |
| C18 | C17 | N16 | C15 | 131.8° | 159.7° |
| C18 | C17 | N16 | C20 | 0.6° | 39.2° |
| C17 | C18 | C19 | H15 | 119.3° | 118.4° |
| C17 | C18 | C19 | H16 | 119.3° | 118.4° |
| C17 | C18 | C19 | C20 | 30.2° | 22.0° |
| C18 | C17 | H4 | H5 | 121.3° | 123.1° |
| C17 | C18 | H15 | H16 | 122.1° | 123.2° |
| C17 | C18 | C19 | H17 | 89.0° | 97.0° |
| C17 | C18 | C19 | H18 | 149.4° | 140.8° |
| C24 | C23 | C22 | C11 | 0.0° | 0.6° |
| C24 | C23 | C22 | H19 | 180.0° | 179.2° |
| C24 | C23 | C22 | H8 | 179.9° | 179.4° |
| C03 | C02 | O01 | H9 | 0.8° | 89.9° |
| BR04 | C03 | C02 | O01 | 0.3° | 0.0° |
| C12 | C11 | C22 | C23 | 179.2° | 180.0° |
| C11 | C12 | N13 | C14 | 3.2° | 180.0° |
| C12 | C11 | C10 | H1 | 1.2° | 0.0° |
| C12 | C11 | C22 | H8 | 0.9° | 0.1° |
| C11 | C12 | N13 | H11 | 176.8° | 0.1° |
| C22 | C11 | C12 | N13 | 132.0° | 0.1° |
| C11 | C22 | C23 | H8 | 180.0° | 180.0° |
| C22 | C11 | C10 | H1 | 179.2° | 180.0° |
| C11 | C22 | C23 | H19 | 180.0° | 179.8° |
| C12 | N13 | C14 | C15 | 106.4° | 179.9° |
| C12 | N13 | C14 | H11 | 180.0° | 180.0° |
| C12 | N13 | C14 | H12 | 14.7° | 60.0° |
| C12 | N13 | C14 | H13 | 132.4° | 60.0° |
| N16 | C15 | C14 | H2 | 120.9° | 120.0° |
| N16 | C15 | C14 | H3 | 120.9° | 120.1° |
| N16 | C15 | C14 | N13 | 135.0° | 180.0° |
| C15 | N16 | C20 | C19 | 151.6° | 145.8° |
| N16 | C15 | H2 | H3 | 117.2° | 120.1° |
| C15 | N16 | C17 | H4 | 108.6° | 81.8° |
| C15 | N16 | C17 | H5 | 12.3° | 41.3° |
| C15 | N16 | C20 | H6 | 32.0° | 26.5° |
| C15 | N16 | C20 | H7 | 88.8° | 94.6° |
| N16 | C15 | C14 | H12 | 13.9° | 59.9° |
| N16 | C15 | C14 | H13 | 103.8° | 60.1° |
| C14 | C15 | N16 | C20 | 62.5° | 72.6° |
| C15 | C14 | N13 | H12 | 121.2° | 120.0° |
| C15 | C14 | N13 | H13 | 121.2° | 119.9° |
| C14 | C15 | H2 | H3 | 117.1° | 120.0° |
| C15 | C14 | N13 | H11 | 73.6° | 0.0° |
| C15 | C14 | H12 | H13 | 116.3° | 120.0° |
| N16 | C20 | C19 | C18 | 30.5° | 1.2° |
| N16 | C20 | C19 | H6 | 119.6° | 119.4° |
| N16 | C20 | C19 | H7 | 119.6° | 119.5° |
| C20 | N16 | C15 | H2 | 58.5° | 167.4° |
| C20 | N16 | C15 | H3 | 176.6° | 47.4° |
| C20 | N16 | C17 | H4 | 120.1° | 157.7° |
| C20 | N16 | C17 | H5 | 119.0° | 79.2° |
| N16 | C20 | H6 | H7 | 121.2° | 121.2° |
| N16 | C20 | C19 | H17 | 88.7° | 120.1° |
| N16 | C20 | C19 | H18 | 149.7° | 117.6° |
| N13 | C14 | C15 | H2 | 104.1° | 60.0° |
| N13 | C14 | C15 | H3 | 14.1° | 59.9° |
| N13 | C14 | H12 | H13 | 116.3° | 120.0° |
| C18 | C19 | C20 | H17 | 119.2° | 119.0° |
| C18 | C19 | C20 | H18 | 119.2° | 118.8° |
| C19 | C18 | C17 | H4 | 102.2° | 155.9° |
| C19 | C18 | C17 | H5 | 136.9° | 81.0° |
| C18 | C19 | C20 | H6 | 89.1° | 118.2° |
| C18 | C19 | C20 | H7 | 150.1° | 120.7° |
| C19 | C18 | H15 | H16 | 122.2° | 123.3° |
| C18 | C19 | H17 | H18 | 122.4° | 122.1° |
| C19 | C20 | H6 | H7 | 121.2° | 121.2° |
| C20 | C19 | C18 | H15 | 149.5° | 96.4° |
| C20 | C19 | C18 | H16 | 89.1° | 140.3° |
| C20 | C19 | H17 | H18 | 122.4° | 122.2° |
| H2 | C15 | C14 | H12 | 134.8° | 60.0° |
| H2 | C15 | C14 | H13 | 17.1° | 180.0° |
| H3 | C15 | C14 | H12 | 107.1° | 180.0° |
| H3 | C15 | C14 | H13 | 135.2° | 60.0° |
| H4 | C17 | C18 | H15 | 17.1° | 37.5° |
| H4 | C17 | C18 | H16 | 138.5° | 85.7° |
| H5 | C17 | C18 | H15 | 103.8° | 160.6° |
| H5 | C17 | C18 | H16 | 17.6° | 37.4° |
| H6 | C20 | C19 | H17 | 151.7° | 0.8° |
| H6 | C20 | C19 | H18 | 30.1° | 123.0° |
| H7 | C20 | C19 | H17 | 30.9° | 120.4° |
| H7 | C20 | C19 | H18 | 90.7° | 1.8° |
| H8 | C22 | C23 | H19 | 0.0° | 0.3° |
| H11 | N13 | C14 | H12 | 165.3° | 120.0° |
| H11 | N13 | C14 | H13 | 47.6° | 120.0° |
| H15 | C18 | C19 | H17 | 30.3° | 144.6° |
| H15 | C18 | C19 | H18 | 91.4° | 22.5° |
| H16 | C18 | C19 | H17 | 151.8° | 21.4° |
| H16 | C18 | C19 | H18 | 30.1° | 100.8° |
