TWV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N14 | sing | 1.47Å | 1.51Å | |
| C16 | N14 | sing | 1.47Å | 1.52Å | |
| N14 | C13 | sing | 1.47Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| O25 | C03 | doub | 1.22Å | 1.19Å | |
| C11 | C10 | doub | 1.34Å | 1.37Å | Aromatic |
| C11 | C17 | sing | 1.47Å | 1.46Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.42Å | Aromatic |
| C03 | C04 | sing | 1.48Å | 1.53Å | |
| C03 | N02 | sing | 1.35Å | 1.46Å | |
| C10 | N09 | sing | 1.37Å | 1.42Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C22 | C21 | sing | 1.37Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.45Å | Aromatic |
| O01 | N02 | sing | 1.42Å | 1.36Å | |
| C04 | C24 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
| N09 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| N09 | C08 | sing | 1.47Å | 1.48Å | |
| C18 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.52Å | |
| C07 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| N02 | H22 | sing | 0.97Å | 1.00Å | |
| O01 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N14 | C16 | 108.4° | 111.0° |
| C15 | N14 | C13 | 110.7° | 111.0° |
| N14 | C15 | H4 | 109.5° | 109.5° |
| N14 | C15 | H5 | 109.5° | 109.5° |
| N14 | C15 | H6 | 109.4° | 109.5° |
| C16 | N14 | C13 | 109.9° | 111.0° |
| N14 | C16 | H17 | 109.5° | 109.5° |
| N14 | C16 | H18 | 109.4° | 109.5° |
| N14 | C16 | H19 | 109.5° | 109.5° |
| N14 | C13 | C12 | 112.1° | 109.5° |
| N14 | C13 | H2 | 108.8° | 109.4° |
| N14 | C13 | H3 | 108.8° | 109.5° |
| C13 | C12 | C11 | 112.6° | 109.5° |
| C12 | C13 | H2 | 108.8° | 109.5° |
| C12 | C13 | H3 | 108.8° | 109.5° |
| C13 | C12 | H15 | 108.7° | 109.5° |
| C13 | C12 | H16 | 108.7° | 109.4° |
| C12 | C11 | C10 | 126.8° | 126.5° |
| C12 | C11 | C17 | 127.2° | 126.5° |
| C11 | C12 | H15 | 108.7° | 109.5° |
| C11 | C12 | H16 | 108.7° | 109.5° |
| O25 | C03 | C04 | 124.3° | 120.0° |
| O25 | C03 | N02 | 119.7° | 120.0° |
| C10 | C11 | C17 | 106.0° | 107.0° |
| C11 | C10 | N09 | 112.4° | 110.0° |
| C11 | C10 | H1 | 123.8° | 125.0° |
| C11 | C17 | C22 | 135.5° | 134.0° |
| C11 | C17 | C18 | 107.9° | 106.0° |
| C06 | C05 | C04 | 121.1° | 119.9° |
| C05 | C06 | C07 | 121.9° | 120.1° |
| C06 | C05 | H11 | 119.4° | 120.0° |
| C05 | C06 | H12 | 119.0° | 119.9° |
| C05 | C04 | C03 | 120.2° | 120.2° |
| C05 | C04 | C24 | 115.6° | 119.7° |
| C04 | C05 | H11 | 119.5° | 120.1° |
| C04 | C03 | N02 | 115.7° | 120.0° |
| C03 | C04 | C24 | 124.1° | 120.1° |
| C03 | N02 | O01 | 117.1° | 120.0° |
| C03 | N02 | H22 | 121.4° | 120.0° |
| C10 | N09 | C18 | 106.4° | 109.9° |
| C10 | N09 | C08 | 126.1° | 125.1° |
| N09 | C10 | H1 | 123.8° | 125.0° |
| C06 | C07 | C08 | 125.5° | 119.8° |
| C06 | C07 | C23 | 115.4° | 120.3° |
| C07 | C06 | H12 | 119.1° | 120.0° |
| C17 | C22 | C21 | 122.1° | 119.8° |
| C22 | C17 | C18 | 116.5° | 119.9° |
| C17 | C22 | H9 | 119.0° | 120.1° |
| C22 | C21 | C20 | 120.1° | 120.6° |
| C22 | C21 | H8 | 119.9° | 119.7° |
| C21 | C22 | H9 | 119.0° | 120.2° |
| C17 | C18 | N09 | 107.2° | 107.1° |
| C17 | C18 | C19 | 121.3° | 119.3° |
| O01 | N02 | H22 | 121.5° | 120.0° |
| N02 | O01 | H24 | 109.5° | 114.0° |
| C04 | C24 | C23 | 123.0° | 119.8° |
| C04 | C24 | H10 | 118.5° | 120.1° |
| C21 | C20 | C19 | 120.1° | 120.6° |
| C21 | C20 | H7 | 119.9° | 119.7° |
| C20 | C21 | H8 | 120.0° | 119.7° |
| C18 | N09 | C08 | 127.4° | 125.0° |
| N09 | C18 | C19 | 131.4° | 133.5° |
| N09 | C08 | C07 | 119.3° | 109.5° |
| N09 | C08 | H13 | 107.0° | 109.4° |
| N09 | C08 | H14 | 106.9° | 109.4° |
| C18 | C19 | C20 | 119.9° | 119.8° |
| C18 | C19 | H20 | 120.1° | 120.1° |
| C08 | C07 | C23 | 119.1° | 119.9° |
| C07 | C08 | H13 | 107.0° | 109.5° |
| C07 | C08 | H14 | 107.0° | 109.5° |
| C07 | C23 | C24 | 123.0° | 120.2° |
| C07 | C23 | H21 | 118.5° | 119.9° |
| C23 | C24 | H10 | 118.5° | 120.1° |
| C24 | C23 | H21 | 118.5° | 119.9° |
| C19 | C20 | H7 | 120.0° | 119.7° |
| C20 | C19 | H20 | 120.1° | 120.1° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.4° | 109.4° |
| H4 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H13 | C08 | H14 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.4° | 109.5° |
| H17 | C16 | H19 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | N14 | C16 | C13 | 121.1° | 124.0° |
| C15 | N14 | C13 | C12 | 177.0° | 66.0° |
| C15 | N14 | C13 | H2 | 62.6° | 54.0° |
| C15 | N14 | C13 | H3 | 56.6° | 173.9° |
| N14 | C15 | H4 | H5 | 120.0° | 120.0° |
| N14 | C15 | H4 | H6 | 120.0° | 120.0° |
| N14 | C15 | H5 | H6 | 120.0° | 120.0° |
| C15 | N14 | C16 | H17 | 180.0° | 63.9° |
| C15 | N14 | C16 | H18 | 60.0° | 176.0° |
| C15 | N14 | C16 | H19 | 60.0° | 56.1° |
| C16 | N14 | C13 | C12 | 57.3° | 170.0° |
| C16 | N14 | C13 | H2 | 177.7° | 70.0° |
| C16 | N14 | C13 | H3 | 63.1° | 50.0° |
| C16 | N14 | C15 | H4 | 180.0° | 60.0° |
| C16 | N14 | C15 | H5 | 60.0° | 180.0° |
| C16 | N14 | C15 | H6 | 60.0° | 60.0° |
| N14 | C16 | H17 | H18 | 120.0° | 120.1° |
| N14 | C16 | H17 | H19 | 120.0° | 120.0° |
| N14 | C16 | H18 | H19 | 120.0° | 120.0° |
| N14 | C13 | C12 | H2 | 120.4° | 120.0° |
| N14 | C13 | C12 | H3 | 120.4° | 120.1° |
| N14 | C13 | C12 | C11 | 152.2° | 180.0° |
| N14 | C13 | H2 | H3 | 118.8° | 120.0° |
| C13 | N14 | C15 | H4 | 59.4° | 176.0° |
| C13 | N14 | C15 | H5 | 179.4° | 56.1° |
| C13 | N14 | C15 | H6 | 60.6° | 64.0° |
| N14 | C13 | C12 | H15 | 87.3° | 59.9° |
| N14 | C13 | C12 | H16 | 31.8° | 60.0° |
| C13 | N14 | C16 | H17 | 58.9° | 60.0° |
| C13 | N14 | C16 | H18 | 61.1° | 60.0° |
| C13 | N14 | C16 | H19 | 178.9° | 179.9° |
| C13 | C12 | C11 | H15 | 120.5° | 120.0° |
| C13 | C12 | C11 | H16 | 120.5° | 120.0° |
| C13 | C12 | C11 | C10 | 117.3° | 95.0° |
| C13 | C12 | C11 | C17 | 62.0° | 85.0° |
| C12 | C13 | H2 | H3 | 118.8° | 120.0° |
| C13 | C12 | H15 | H16 | 118.6° | 119.9° |
| C12 | C11 | C10 | C17 | 179.4° | 180.0° |
| C12 | C11 | C10 | N09 | 179.3° | 180.0° |
| C12 | C11 | C17 | C22 | 0.8° | 0.2° |
| C12 | C11 | C17 | C18 | 179.8° | 179.8° |
| C12 | C11 | C10 | H1 | 0.7° | 0.3° |
| C11 | C12 | C13 | H2 | 31.8° | 60.0° |
| C11 | C12 | C13 | H3 | 87.4° | 60.0° |
| C11 | C12 | H15 | H16 | 118.6° | 120.0° |
| O25 | C03 | C04 | C05 | 17.6° | 180.0° |
| O25 | C03 | C04 | N02 | 173.9° | 180.0° |
| O25 | C03 | N02 | O01 | 3.3° | 0.0° |
| O25 | C03 | C04 | C24 | 166.9° | 0.0° |
| O25 | C03 | N02 | H22 | 176.7° | 180.0° |
| C11 | C10 | N09 | H1 | 180.0° | 179.7° |
| C10 | C11 | C17 | C22 | 179.8° | 179.8° |
| C10 | C11 | C17 | C18 | 0.5° | 0.2° |
| C11 | C10 | N09 | C18 | 0.5° | 0.2° |
| C11 | C10 | N09 | C08 | 178.2° | 179.8° |
| C10 | C11 | C12 | H15 | 122.3° | 145.0° |
| C10 | C11 | C12 | H16 | 3.2° | 25.0° |
| C17 | C11 | C10 | N09 | 0.0° | 0.0° |
| C11 | C17 | C22 | C18 | 179.3° | 179.5° |
| C11 | C17 | C22 | C21 | 179.4° | 179.5° |
| C11 | C17 | C18 | N09 | 0.8° | 0.4° |
| C11 | C17 | C18 | C19 | 179.5° | 179.6° |
| C17 | C11 | C10 | H1 | 180.0° | 179.7° |
| C11 | C17 | C22 | H9 | 0.5° | 0.5° |
| C17 | C11 | C12 | H15 | 58.5° | 35.0° |
| C17 | C11 | C12 | H16 | 177.5° | 155.0° |
| C06 | C05 | C04 | H11 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 177.5° | 180.0° |
| C05 | C06 | C07 | H12 | 180.0° | 180.0° |
| C06 | C05 | C04 | C24 | 1.6° | 0.1° |
| C05 | C06 | C07 | C08 | 179.1° | 180.0° |
| C05 | C06 | C07 | C23 | 0.9° | 0.1° |
| C05 | C04 | C03 | C24 | 175.5° | 180.0° |
| C05 | C04 | C03 | N02 | 156.3° | 0.0° |
| C04 | C05 | C06 | C07 | 1.4° | 0.1° |
| C05 | C04 | C24 | C23 | 1.4° | 0.0° |
| C05 | C04 | C24 | H10 | 178.6° | 179.7° |
| C04 | C05 | C06 | H12 | 178.6° | 180.0° |
| C04 | C03 | N02 | O01 | 177.5° | 180.0° |
| C03 | C04 | C24 | C23 | 177.1° | 180.0° |
| C03 | C04 | C24 | H10 | 2.9° | 0.2° |
| C03 | C04 | C05 | H11 | 2.5° | 0.1° |
| C04 | C03 | N02 | H22 | 2.5° | 0.0° |
| C03 | N02 | O01 | H22 | 180.0° | 180.0° |
| N02 | C03 | C04 | C24 | 19.2° | 180.0° |
| C03 | N02 | O01 | H24 | 1.5° | 180.0° |
| C10 | N09 | C18 | C17 | 0.8° | 0.3° |
| C10 | N09 | C18 | C08 | 177.7° | 180.0° |
| C10 | N09 | C18 | C19 | 179.6° | 179.6° |
| C10 | N09 | C08 | C07 | 61.0° | 95.0° |
| C10 | N09 | C08 | H13 | 177.6° | 145.0° |
| C10 | N09 | C08 | H14 | 60.4° | 25.0° |
| C06 | C07 | C08 | N09 | 17.9° | 90.0° |
| C06 | C07 | C08 | C23 | 178.2° | 180.0° |
| C06 | C07 | C23 | C24 | 0.7° | 0.1° |
| C07 | C06 | C05 | H11 | 178.6° | 180.0° |
| C06 | C07 | C08 | H13 | 139.3° | 150.0° |
| C06 | C07 | C08 | H14 | 103.5° | 30.0° |
| C06 | C07 | C23 | H21 | 179.3° | 179.7° |
| C17 | C22 | C21 | H9 | 180.0° | 180.0° |
| C17 | C22 | C21 | C20 | 0.0° | 0.0° |
| C22 | C17 | C18 | N09 | 179.7° | 180.0° |
| C22 | C17 | C18 | C19 | 0.0° | 0.0° |
| C17 | C22 | C21 | H8 | 180.0° | 180.0° |
| C21 | C22 | C17 | C18 | 0.1° | 0.0° |
| C22 | C21 | C20 | H8 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.3° | 0.0° |
| C22 | C21 | C20 | H7 | 179.7° | 180.0° |
| C17 | C18 | N09 | C19 | 179.7° | 180.0° |
| C17 | C18 | N09 | C08 | 178.5° | 179.6° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C17 | C22 | H9 | 179.8° | 180.0° |
| C17 | C18 | C19 | H20 | 179.8° | 179.9° |
| C04 | C24 | C23 | C07 | 1.0° | 0.0° |
| C04 | C24 | C23 | H10 | 180.0° | 179.8° |
| C24 | C04 | C05 | H11 | 178.4° | 180.0° |
| C04 | C24 | C23 | H21 | 179.0° | 179.7° |
| C21 | C20 | C19 | C18 | 0.4° | 0.0° |
| C21 | C20 | C19 | H7 | 180.0° | 179.9° |
| C20 | C21 | C22 | H9 | 180.0° | 180.0° |
| C21 | C20 | C19 | H20 | 179.6° | 179.9° |
| C18 | N09 | C08 | C07 | 121.7° | 85.0° |
| N09 | C18 | C19 | C20 | 179.4° | 180.0° |
| C18 | N09 | C10 | H1 | 179.5° | 179.9° |
| C18 | N09 | C08 | H13 | 0.3° | 35.0° |
| C18 | N09 | C08 | H14 | 116.9° | 155.0° |
| N09 | C18 | C19 | H20 | 0.6° | 0.1° |
| C08 | N09 | C18 | C19 | 1.9° | 0.4° |
| N09 | C08 | C07 | H13 | 121.4° | 120.0° |
| N09 | C08 | C07 | H14 | 121.4° | 120.0° |
| N09 | C08 | C07 | C23 | 163.9° | 90.0° |
| C08 | N09 | C10 | H1 | 1.7° | 0.0° |
| N09 | C08 | H13 | H14 | 115.5° | 119.9° |
| C18 | C19 | C20 | H20 | 180.0° | 179.9° |
| C18 | C19 | C20 | H7 | 179.6° | 180.0° |
| C08 | C07 | C23 | C24 | 179.1° | 180.0° |
| C08 | C07 | C06 | H12 | 0.8° | 0.0° |
| C07 | C08 | H13 | H14 | 115.6° | 120.1° |
| C08 | C07 | C23 | H21 | 1.0° | 0.4° |
| C07 | C23 | C24 | H21 | 180.0° | 179.6° |
| C07 | C23 | C24 | H10 | 179.0° | 179.7° |
| C23 | C07 | C06 | H12 | 179.1° | 180.0° |
| C23 | C07 | C08 | H13 | 42.5° | 29.9° |
| C23 | C07 | C08 | H14 | 74.8° | 150.0° |
| C19 | C20 | C21 | H8 | 179.7° | 180.0° |
| H2 | C13 | C12 | H15 | 152.3° | 60.0° |
| H2 | C13 | C12 | H16 | 88.6° | 180.0° |
| H3 | C13 | C12 | H15 | 33.1° | 180.0° |
| H3 | C13 | C12 | H16 | 152.2° | 60.0° |
| H4 | C15 | H5 | H6 | 120.0° | 120.0° |
| H7 | C20 | C21 | H8 | 0.3° | 0.1° |
| H7 | C20 | C19 | H20 | 0.4° | 0.0° |
| H8 | C21 | C22 | H9 | 0.0° | 0.0° |
| H10 | C24 | C23 | H21 | 1.0° | 0.1° |
| H11 | C05 | C06 | H12 | 1.4° | 0.1° |
| H17 | C16 | H18 | H19 | 120.0° | 120.0° |
| H22 | N02 | O01 | H24 | 178.5° | 0.0° |
