TWM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | N13 | sing | 1.47Å | 1.52Å | |
| C15 | N13 | sing | 1.47Å | 1.53Å | |
| N13 | C12 | sing | 1.47Å | 1.53Å | |
| C12 | C11 | sing | 1.51Å | 1.55Å | |
| O24 | C03 | doub | 1.22Å | 1.17Å | |
| C23 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| C23 | C04 | sing | 1.40Å | 1.45Å | Aromatic |
| C11 | C10 | doub | 1.34Å | 1.37Å | Aromatic |
| C11 | C16 | sing | 1.46Å | 1.46Å | Aromatic |
| C03 | C04 | sing | 1.48Å | 1.57Å | |
| C03 | N02 | sing | 1.35Å | 1.47Å | |
| C22 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | N09 | sing | 1.37Å | 1.44Å | Aromatic |
| O01 | N02 | sing | 1.42Å | 1.33Å | |
| C16 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.48Å | Aromatic |
| C21 | C20 | sing | 1.37Å | 1.37Å | Aromatic |
| C04 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| N09 | C17 | sing | 1.38Å | 1.46Å | Aromatic |
| N09 | C08 | sing | 1.46Å | 1.46Å | |
| C20 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.54Å | |
| C07 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| N02 | H20 | sing | 0.97Å | 1.00Å | |
| O01 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N13 | C15 | 109.7° | 111.0° |
| C14 | N13 | C12 | 108.6° | 111.0° |
| N13 | C14 | H14 | 109.5° | 109.5° |
| N13 | C14 | H15 | 109.5° | 109.5° |
| N13 | C14 | H16 | 109.5° | 109.5° |
| C15 | N13 | C12 | 114.0° | 110.9° |
| N13 | C15 | H2 | 109.5° | 109.5° |
| N13 | C15 | H3 | 109.5° | 109.5° |
| N13 | C15 | H4 | 109.4° | 109.4° |
| N13 | C12 | C11 | 119.8° | 109.4° |
| N13 | C12 | H12 | 106.8° | 109.5° |
| N13 | C12 | H13 | 106.8° | 109.5° |
| C12 | C11 | C10 | 126.1° | 126.5° |
| C12 | C11 | C16 | 126.0° | 126.5° |
| C11 | C12 | H12 | 106.8° | 109.5° |
| C11 | C12 | H13 | 106.8° | 109.5° |
| O24 | C03 | C04 | 123.6° | 120.0° |
| O24 | C03 | N02 | 117.9° | 120.0° |
| C22 | C23 | C04 | 122.0° | 119.8° |
| C23 | C22 | C07 | 122.0° | 120.1° |
| C23 | C22 | H7 | 119.0° | 119.9° |
| C22 | C23 | H19 | 119.0° | 120.1° |
| C23 | C04 | C03 | 121.5° | 120.1° |
| C23 | C04 | C05 | 113.8° | 119.7° |
| C04 | C23 | H19 | 119.0° | 120.1° |
| C10 | C11 | C16 | 107.9° | 107.0° |
| C11 | C10 | N09 | 112.5° | 109.9° |
| C11 | C10 | H1 | 123.8° | 125.0° |
| C11 | C16 | C21 | 139.8° | 134.0° |
| C11 | C16 | C17 | 106.5° | 106.0° |
| C04 | C03 | N02 | 118.4° | 120.0° |
| C03 | C04 | C05 | 124.6° | 120.2° |
| C03 | N02 | O01 | 128.0° | 120.0° |
| C03 | N02 | H20 | 116.0° | 120.0° |
| C22 | C07 | C08 | 124.2° | 119.8° |
| C22 | C07 | C06 | 115.1° | 120.3° |
| C07 | C22 | H7 | 119.0° | 120.0° |
| C10 | N09 | C17 | 105.3° | 109.9° |
| C10 | N09 | C08 | 129.1° | 125.1° |
| N09 | C10 | H1 | 123.7° | 125.1° |
| O01 | N02 | H20 | 115.9° | 120.0° |
| N02 | O01 | H22 | 109.5° | 114.0° |
| C21 | C16 | C17 | 113.7° | 120.0° |
| C16 | C21 | C20 | 126.2° | 119.7° |
| C16 | C21 | H6 | 116.9° | 120.2° |
| C16 | C17 | N09 | 107.8° | 107.2° |
| C16 | C17 | C18 | 120.1° | 119.3° |
| C21 | C20 | C19 | 118.1° | 120.5° |
| C21 | C20 | H5 | 120.9° | 119.7° |
| C20 | C21 | H6 | 116.9° | 120.1° |
| C04 | C05 | C06 | 124.1° | 119.9° |
| C04 | C05 | H8 | 118.0° | 120.1° |
| C17 | N09 | C08 | 125.5° | 125.1° |
| N09 | C17 | C18 | 132.1° | 133.5° |
| N09 | C08 | C07 | 121.9° | 109.5° |
| N09 | C08 | H10 | 106.3° | 109.5° |
| N09 | C08 | H11 | 106.3° | 109.5° |
| C20 | C19 | C18 | 119.5° | 120.7° |
| C19 | C20 | H5 | 121.0° | 119.8° |
| C20 | C19 | H18 | 120.2° | 119.7° |
| C17 | C18 | C19 | 122.4° | 119.8° |
| C17 | C18 | H17 | 118.8° | 120.1° |
| C08 | C07 | C06 | 120.7° | 119.8° |
| C07 | C08 | H10 | 106.3° | 109.5° |
| C07 | C08 | H11 | 106.3° | 109.5° |
| C07 | C06 | C05 | 123.0° | 120.1° |
| C07 | C06 | H9 | 118.5° | 119.9° |
| C06 | C05 | H8 | 117.9° | 120.1° |
| C05 | C06 | H9 | 118.5° | 119.9° |
| C19 | C18 | H17 | 118.8° | 120.2° |
| C18 | C19 | H18 | 120.3° | 119.6° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H4 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.4° |
| H10 | C08 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H16 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | N13 | C15 | C12 | 122.0° | 123.9° |
| C14 | N13 | C12 | C11 | 161.0° | 66.1° |
| C14 | N13 | C15 | H2 | 180.0° | 63.9° |
| C14 | N13 | C15 | H3 | 60.0° | 176.0° |
| C14 | N13 | C15 | H4 | 60.0° | 56.1° |
| C14 | N13 | C12 | H12 | 39.6° | 53.9° |
| C14 | N13 | C12 | H13 | 77.5° | 173.9° |
| N13 | C14 | H14 | H15 | 120.0° | 120.1° |
| N13 | C14 | H14 | H16 | 120.0° | 120.0° |
| N13 | C14 | H15 | H16 | 120.0° | 120.1° |
| C15 | N13 | C12 | C11 | 38.4° | 170.0° |
| N13 | C15 | H2 | H3 | 120.0° | 120.0° |
| N13 | C15 | H2 | H4 | 120.0° | 120.0° |
| N13 | C15 | H3 | H4 | 120.0° | 120.0° |
| C15 | N13 | C12 | H12 | 83.0° | 70.0° |
| C15 | N13 | C12 | H13 | 159.9° | 50.0° |
| C15 | N13 | C14 | H14 | 180.0° | 60.0° |
| C15 | N13 | C14 | H15 | 60.0° | 180.0° |
| C15 | N13 | C14 | H16 | 60.0° | 59.9° |
| N13 | C12 | C11 | H12 | 121.4° | 120.0° |
| N13 | C12 | C11 | H13 | 121.5° | 120.0° |
| N13 | C12 | C11 | C10 | 102.9° | 100.1° |
| N13 | C12 | C11 | C16 | 78.0° | 80.0° |
| C12 | N13 | C15 | H2 | 58.0° | 60.0° |
| C12 | N13 | C15 | H3 | 178.0° | 60.0° |
| C12 | N13 | C15 | H4 | 62.0° | 180.0° |
| N13 | C12 | H12 | H13 | 115.3° | 120.0° |
| C12 | N13 | C14 | H14 | 54.8° | 176.1° |
| C12 | N13 | C14 | H15 | 65.2° | 56.1° |
| C12 | N13 | C14 | H16 | 174.8° | 64.0° |
| C12 | C11 | C10 | C16 | 179.2° | 179.9° |
| C12 | C11 | C10 | N09 | 179.9° | 179.9° |
| C12 | C11 | C16 | C21 | 1.2° | 0.1° |
| C12 | C11 | C16 | C17 | 179.5° | 179.9° |
| C12 | C11 | C10 | H1 | 0.0° | 0.2° |
| C11 | C12 | H12 | H13 | 115.3° | 120.1° |
| O24 | C03 | C04 | C23 | 29.5° | 180.0° |
| O24 | C03 | C04 | N02 | 175.5° | 180.0° |
| O24 | C03 | N02 | O01 | 2.4° | 0.0° |
| O24 | C03 | C04 | C05 | 155.7° | 0.0° |
| O24 | C03 | N02 | H20 | 177.5° | 179.9° |
| C22 | C23 | C04 | H19 | 180.0° | 180.0° |
| C22 | C23 | C04 | C03 | 177.3° | 179.9° |
| C23 | C22 | C07 | H7 | 180.0° | 179.7° |
| C22 | C23 | C04 | C05 | 2.0° | 0.0° |
| C23 | C22 | C07 | C08 | 179.6° | 179.7° |
| C23 | C22 | C07 | C06 | 0.6° | 0.3° |
| C23 | C04 | C03 | C05 | 174.8° | 180.0° |
| C23 | C04 | C03 | N02 | 146.0° | 0.0° |
| C04 | C23 | C22 | C07 | 1.6° | 0.0° |
| C23 | C04 | C05 | C06 | 1.6° | 0.3° |
| C04 | C23 | C22 | H7 | 178.4° | 179.7° |
| C23 | C04 | C05 | H8 | 178.4° | 180.0° |
| C11 | C10 | N09 | H1 | 180.0° | 179.7° |
| C10 | C11 | C16 | C21 | 179.6° | 180.0° |
| C10 | C11 | C16 | C17 | 0.3° | 0.0° |
| C11 | C10 | N09 | C17 | 1.0° | 0.0° |
| C11 | C10 | N09 | C08 | 177.3° | 179.8° |
| C10 | C11 | C12 | H12 | 135.7° | 19.9° |
| C10 | C11 | C12 | H13 | 18.6° | 140.0° |
| C16 | C11 | C10 | N09 | 0.8° | 0.0° |
| C11 | C16 | C21 | C17 | 179.3° | 179.9° |
| C11 | C16 | C21 | C20 | 179.7° | 179.9° |
| C11 | C16 | C17 | N09 | 0.3° | 0.1° |
| C11 | C16 | C17 | C18 | 179.9° | 180.0° |
| C16 | C11 | C10 | H1 | 179.2° | 179.7° |
| C11 | C16 | C21 | H6 | 0.3° | 0.1° |
| C16 | C11 | C12 | H12 | 43.4° | 160.0° |
| C16 | C11 | C12 | H13 | 160.5° | 39.9° |
| C04 | C03 | N02 | O01 | 178.1° | 180.0° |
| C03 | C04 | C05 | C06 | 176.8° | 179.7° |
| C03 | C04 | C05 | H8 | 3.2° | 0.0° |
| C03 | C04 | C23 | H19 | 2.7° | 0.0° |
| C04 | C03 | N02 | H20 | 1.8° | 0.1° |
| C03 | N02 | O01 | H20 | 180.0° | 179.9° |
| N02 | C03 | C04 | C05 | 28.8° | 180.0° |
| C03 | N02 | O01 | H22 | 1.1° | 180.0° |
| C22 | C07 | C08 | N09 | 18.4° | 90.0° |
| C22 | C07 | C08 | C06 | 179.0° | 180.0° |
| C22 | C07 | C06 | C05 | 0.2° | 0.6° |
| C22 | C07 | C06 | H9 | 179.8° | 180.0° |
| C22 | C07 | C08 | H10 | 140.1° | 150.0° |
| C22 | C07 | C08 | H11 | 103.3° | 30.0° |
| C07 | C22 | C23 | H19 | 178.4° | 180.0° |
| C10 | N09 | C17 | C16 | 0.8° | 0.1° |
| C10 | N09 | C17 | C08 | 176.4° | 179.8° |
| C10 | N09 | C17 | C18 | 179.4° | 180.0° |
| C10 | N09 | C08 | C07 | 61.5° | 95.0° |
| C10 | N09 | C08 | H10 | 176.8° | 145.0° |
| C10 | N09 | C08 | H11 | 60.3° | 25.0° |
| C16 | C21 | C20 | H6 | 180.0° | 180.0° |
| C21 | C16 | C17 | N09 | 179.2° | 180.0° |
| C16 | C21 | C20 | C19 | 0.1° | 0.0° |
| C21 | C16 | C17 | C18 | 0.6° | 0.0° |
| C16 | C21 | C20 | H5 | 179.9° | 180.0° |
| C17 | C16 | C21 | C20 | 0.4° | 0.0° |
| C16 | C17 | N09 | C18 | 179.8° | 180.0° |
| C16 | C17 | N09 | C08 | 177.2° | 179.8° |
| C16 | C17 | C18 | C19 | 0.5° | 0.0° |
| C17 | C16 | C21 | H6 | 179.6° | 180.0° |
| C16 | C17 | C18 | H17 | 179.5° | 179.9° |
| C21 | C20 | C19 | H5 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.1° |
| C21 | C20 | C19 | H18 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.8° | 0.5° |
| C04 | C05 | C06 | H8 | 180.0° | 179.7° |
| C04 | C05 | C06 | H9 | 179.2° | 179.9° |
| C05 | C04 | C23 | H19 | 178.0° | 180.0° |
| C17 | N09 | C08 | C07 | 123.0° | 84.8° |
| N09 | C17 | C18 | C19 | 179.2° | 180.0° |
| C17 | N09 | C10 | H1 | 179.0° | 179.7° |
| C17 | N09 | C08 | H10 | 1.2° | 35.2° |
| C17 | N09 | C08 | H11 | 115.3° | 155.2° |
| N09 | C17 | C18 | H17 | 0.7° | 0.1° |
| C08 | N09 | C17 | C18 | 3.0° | 0.2° |
| N09 | C08 | C07 | H10 | 121.7° | 120.0° |
| N09 | C08 | C07 | H11 | 121.7° | 120.0° |
| N09 | C08 | C07 | C06 | 162.6° | 90.0° |
| C08 | N09 | C10 | H1 | 2.7° | 0.1° |
| N09 | C08 | H10 | H11 | 114.4° | 120.0° |
| C20 | C19 | C18 | C17 | 0.2° | 0.1° |
| C20 | C19 | C18 | H18 | 180.0° | 179.9° |
| C19 | C20 | C21 | H6 | 179.9° | 180.0° |
| C20 | C19 | C18 | H17 | 179.9° | 180.0° |
| C17 | C18 | C19 | H17 | 180.0° | 179.9° |
| C17 | C18 | C19 | H18 | 179.8° | 180.0° |
| C08 | C07 | C06 | C05 | 179.3° | 179.5° |
| C08 | C07 | C22 | H7 | 0.3° | 0.0° |
| C08 | C07 | C06 | H9 | 0.7° | 0.0° |
| C07 | C08 | H10 | H11 | 114.4° | 120.0° |
| C07 | C06 | C05 | H9 | 180.0° | 179.4° |
| C06 | C07 | C22 | H7 | 179.4° | 180.0° |
| C07 | C06 | C05 | H8 | 179.2° | 179.7° |
| C06 | C07 | C08 | H10 | 40.9° | 30.0° |
| C06 | C07 | C08 | H11 | 75.7° | 150.0° |
| C18 | C19 | C20 | H5 | 179.9° | 180.0° |
| H2 | C15 | H3 | H4 | 120.0° | 120.0° |
| H5 | C20 | C21 | H6 | 0.1° | 0.0° |
| H5 | C20 | C19 | H18 | 0.0° | 0.0° |
| H7 | C22 | C23 | H19 | 1.6° | 0.3° |
| H8 | C05 | C06 | H9 | 0.8° | 0.3° |
| H14 | C14 | H15 | H16 | 120.0° | 119.9° |
| H17 | C18 | C19 | H18 | 0.2° | 0.1° |
| H20 | N02 | O01 | H22 | 178.8° | 0.1° |
