TB4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C11 | doub | 1.21Å | 1.18Å | |
| C11 | N05 | sing | 1.35Å | 1.45Å | |
| C11 | C08 | sing | 1.51Å | 1.60Å | |
| N04 | C08 | sing | 1.49Å | 1.26Å | |
| N04 | C06 | sing | 1.48Å | 1.64Å | |
| C14 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.55Å | 1.57Å | |
| C12 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| O03 | C16 | sing | 1.36Å | 1.40Å | |
| O03 | C17 | sing | 1.43Å | 1.40Å | |
| C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C06 | sing | 1.51Å | 1.55Å | |
| C10 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C07 | sing | 1.55Å | 1.52Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C06 | C07 | sing | 1.54Å | 1.29Å | |
| C15 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | F01 | sing | 1.35Å | 1.36Å | |
| C19 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | 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 | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| N04 | H17 | sing | 1.01Å | 1.00Å | |
| N05 | H19 | sing | 0.97Å | 1.00Å | |
| N05 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O02 | C11 | N05 | 120.2° | 120.0° |
| O02 | C11 | C08 | 119.9° | 120.0° |
| N05 | C11 | C08 | 119.9° | 120.0° |
| C11 | N05 | H19 | 120.0° | 120.0° |
| C11 | N05 | H20 | 120.0° | 120.0° |
| C11 | C08 | N04 | 110.7° | 110.6° |
| C11 | C08 | C09 | 110.5° | 110.6° |
| C11 | C08 | H13 | 108.5° | 110.6° |
| C08 | N04 | C06 | 102.5° | 105.8° |
| N04 | C08 | C09 | 104.8° | 103.2° |
| N04 | C08 | H13 | 113.6° | 110.8° |
| C08 | N04 | H17 | 111.2° | 111.0° |
| N04 | C06 | C10 | 113.1° | 109.9° |
| N04 | C06 | C07 | 104.0° | 107.0° |
| N04 | C06 | H10 | 107.3° | 110.1° |
| C06 | N04 | H17 | 111.2° | 111.0° |
| C12 | C14 | C16 | 120.0° | 119.9° |
| C14 | C12 | C10 | 119.9° | 120.1° |
| C12 | C14 | H7 | 120.0° | 120.0° |
| C14 | C12 | H9 | 120.1° | 119.9° |
| C14 | C16 | O03 | 120.2° | 120.1° |
| C14 | C16 | C15 | 119.9° | 119.9° |
| C16 | C14 | H7 | 120.0° | 120.0° |
| C08 | C09 | C07 | 104.6° | 102.9° |
| C09 | C08 | H13 | 108.8° | 110.7° |
| C08 | C09 | H14 | 110.7° | 110.7° |
| C08 | C09 | H15 | 110.7° | 110.7° |
| C12 | C10 | C06 | 120.5° | 119.9° |
| C12 | C10 | C13 | 120.0° | 120.1° |
| C10 | C12 | H9 | 120.0° | 120.0° |
| C16 | O03 | C17 | 112.1° | 117.0° |
| O03 | C16 | C15 | 119.8° | 120.0° |
| O03 | C17 | C18 | 111.0° | 109.5° |
| O03 | C17 | H2 | 109.1° | 109.4° |
| O03 | C17 | H3 | 109.1° | 109.5° |
| C16 | C15 | C13 | 120.1° | 120.0° |
| C16 | C15 | H1 | 120.0° | 120.0° |
| C06 | C10 | C13 | 119.5° | 120.0° |
| C10 | C06 | C07 | 111.7° | 110.0° |
| C10 | C06 | H10 | 108.4° | 109.9° |
| C10 | C13 | C15 | 120.1° | 120.0° |
| C10 | C13 | H8 | 119.9° | 120.0° |
| C09 | C07 | C06 | 103.4° | 105.2° |
| C09 | C07 | H11 | 111.0° | 110.3° |
| C09 | C07 | H12 | 110.9° | 110.4° |
| C07 | C09 | H14 | 110.6° | 110.7° |
| C07 | C09 | H15 | 110.7° | 110.7° |
| C17 | C18 | C20 | 119.3° | 120.0° |
| C17 | C18 | C19 | 121.0° | 120.0° |
| C18 | C17 | H2 | 109.1° | 109.5° |
| C18 | C17 | H3 | 109.1° | 109.5° |
| C07 | C06 | H10 | 112.2° | 109.9° |
| C06 | C07 | H11 | 111.0° | 110.3° |
| C06 | C07 | H12 | 111.0° | 110.3° |
| C13 | C15 | H1 | 119.9° | 120.0° |
| C15 | C13 | H8 | 120.0° | 120.0° |
| C18 | C20 | C22 | 120.0° | 120.0° |
| C20 | C18 | C19 | 119.8° | 120.0° |
| C18 | C20 | H4 | 120.0° | 120.0° |
| C20 | C22 | C23 | 120.2° | 120.1° |
| C22 | C20 | H4 | 120.0° | 120.0° |
| C20 | C22 | H6 | 119.9° | 119.9° |
| C18 | C19 | F01 | 120.6° | 120.1° |
| C18 | C19 | C21 | 120.2° | 119.9° |
| C22 | C23 | C21 | 119.9° | 120.0° |
| C23 | C22 | H6 | 119.9° | 120.0° |
| C22 | C23 | H16 | 120.1° | 120.0° |
| F01 | C19 | C21 | 119.2° | 120.0° |
| C19 | C21 | C23 | 120.0° | 119.9° |
| C19 | C21 | H5 | 120.0° | 120.0° |
| C23 | C21 | H5 | 120.0° | 120.1° |
| C21 | C23 | H16 | 120.1° | 119.9° |
| H2 | C17 | H3 | 109.4° | 109.4° |
| H11 | C07 | H12 | 109.5° | 110.2° |
| H14 | C09 | H15 | 109.5° | 110.8° |
| H19 | N05 | H20 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O02 | C11 | N05 | C08 | 179.8° | 179.9° |
| O02 | C11 | C08 | N04 | 14.5° | 13.7° |
| O02 | C11 | C08 | C09 | 130.1° | 100.0° |
| O02 | C11 | C08 | H13 | 110.7° | 136.9° |
| O02 | C11 | N05 | H19 | 0.0° | 179.9° |
| O02 | C11 | N05 | H20 | 180.0° | 0.0° |
| N05 | C11 | C08 | N04 | 165.6° | 166.2° |
| N05 | C11 | C08 | C09 | 50.0° | 80.1° |
| N05 | C11 | C08 | H13 | 69.1° | 43.0° |
| C11 | N05 | H19 | H20 | 180.0° | 180.0° |
| C11 | C08 | N04 | C09 | 119.1° | 118.4° |
| C11 | C08 | N04 | H13 | 122.3° | 123.1° |
| C11 | C08 | N04 | C06 | 152.9° | 157.6° |
| C11 | C08 | C09 | H13 | 118.9° | 123.0° |
| C11 | C08 | C09 | C07 | 134.0° | 155.8° |
| C11 | C08 | C09 | H14 | 14.8° | 85.8° |
| C11 | C08 | C09 | H15 | 106.7° | 37.5° |
| C11 | C08 | N04 | H17 | 88.2° | 81.9° |
| C08 | C11 | N05 | H19 | 179.8° | 0.0° |
| C08 | C11 | N05 | H20 | 0.2° | 180.0° |
| C08 | N04 | C06 | H17 | 118.9° | 120.5° |
| N04 | C08 | C09 | H13 | 121.7° | 118.6° |
| C08 | N04 | C06 | C10 | 170.2° | 144.7° |
| N04 | C08 | C09 | C07 | 14.7° | 37.5° |
| C08 | N04 | C06 | C07 | 48.8° | 25.4° |
| C08 | N04 | C06 | H10 | 70.4° | 94.1° |
| N04 | C08 | C09 | H14 | 104.5° | 155.8° |
| N04 | C08 | C09 | H15 | 134.0° | 80.9° |
| C06 | N04 | C08 | C09 | 33.7° | 39.3° |
| N04 | C06 | C10 | C12 | 39.7° | 142.5° |
| N04 | C06 | C10 | C07 | 117.0° | 117.6° |
| N04 | C06 | C10 | H10 | 118.8° | 121.3° |
| N04 | C06 | C10 | C13 | 141.4° | 38.1° |
| N04 | C06 | C07 | C09 | 35.9° | 1.2° |
| N04 | C06 | C07 | H10 | 115.7° | 119.5° |
| N04 | C06 | C07 | H11 | 83.1° | 120.1° |
| N04 | C06 | C07 | H12 | 155.0° | 117.8° |
| C06 | N04 | C08 | H13 | 84.8° | 79.3° |
| C12 | C14 | C16 | H7 | 180.0° | 180.0° |
| C14 | C12 | C10 | H9 | 180.0° | 179.7° |
| C12 | C14 | C16 | O03 | 179.9° | 180.0° |
| C12 | C14 | C16 | C15 | 0.2° | 0.1° |
| C14 | C12 | C10 | C06 | 179.4° | 180.0° |
| C14 | C12 | C10 | C13 | 0.5° | 0.5° |
| C16 | C14 | C12 | C10 | 0.2° | 0.3° |
| C14 | C16 | O03 | C15 | 179.7° | 179.9° |
| C14 | C16 | O03 | C17 | 68.6° | 0.1° |
| C14 | C16 | C15 | C13 | 0.3° | 0.1° |
| C14 | C16 | C15 | H1 | 179.7° | 179.7° |
| C16 | C14 | C12 | H9 | 179.9° | 180.0° |
| C08 | C09 | C07 | H14 | 119.2° | 118.3° |
| C08 | C09 | C07 | H15 | 119.2° | 118.4° |
| C08 | C09 | C07 | C06 | 17.4° | 22.0° |
| C08 | C09 | C07 | H11 | 101.6° | 97.0° |
| C08 | C09 | C07 | H12 | 136.4° | 141.0° |
| C08 | C09 | H14 | H15 | 122.2° | 123.3° |
| C09 | C08 | N04 | H17 | 152.6° | 159.7° |
| C12 | C10 | C06 | C13 | 178.9° | 179.5° |
| C12 | C10 | C06 | C07 | 156.7° | 100.0° |
| C12 | C10 | C13 | C15 | 0.4° | 0.5° |
| C10 | C12 | C14 | H7 | 179.8° | 179.7° |
| C12 | C10 | C13 | H8 | 179.6° | 179.5° |
| C12 | C10 | C06 | H10 | 79.2° | 21.2° |
| C16 | O03 | C17 | C18 | 131.2° | 180.0° |
| O03 | C16 | C15 | C13 | 179.9° | 180.0° |
| O03 | C16 | C15 | H1 | 0.1° | 0.4° |
| C16 | O03 | C17 | H2 | 11.0° | 60.0° |
| C16 | O03 | C17 | H3 | 108.5° | 59.9° |
| O03 | C16 | C14 | H7 | 0.1° | 0.0° |
| C17 | O03 | C16 | C15 | 111.0° | 180.0° |
| O03 | C17 | C18 | H2 | 120.2° | 120.0° |
| O03 | C17 | C18 | H3 | 120.3° | 120.0° |
| O03 | C17 | C18 | C20 | 125.4° | 0.0° |
| O03 | C17 | C18 | C19 | 55.6° | 180.0° |
| O03 | C17 | H2 | H3 | 119.3° | 120.0° |
| C16 | C15 | C13 | C10 | 0.0° | 0.3° |
| C16 | C15 | C13 | H1 | 180.0° | 179.7° |
| C15 | C16 | C14 | H7 | 179.8° | 180.0° |
| C16 | C15 | C13 | H8 | 180.0° | 179.7° |
| C10 | C06 | C07 | C09 | 158.3° | 120.5° |
| C10 | C06 | C07 | H10 | 122.0° | 121.2° |
| C06 | C10 | C13 | C15 | 179.3° | 180.0° |
| C06 | C10 | C13 | H8 | 0.7° | 0.0° |
| C06 | C10 | C12 | H9 | 0.6° | 0.3° |
| C10 | C06 | C07 | H11 | 39.2° | 120.5° |
| C10 | C06 | C07 | H12 | 82.7° | 1.5° |
| C10 | C06 | N04 | H17 | 70.9° | 94.8° |
| C13 | C10 | C06 | C07 | 24.4° | 79.5° |
| C10 | C13 | C15 | H8 | 180.0° | 180.0° |
| C10 | C13 | C15 | H1 | 180.0° | 179.9° |
| C13 | C10 | C12 | H9 | 179.6° | 179.8° |
| C13 | C10 | C06 | H10 | 99.8° | 159.4° |
| C09 | C07 | C06 | H11 | 119.0° | 118.9° |
| C09 | C07 | C06 | H12 | 119.0° | 119.0° |
| C09 | C07 | C06 | H10 | 79.8° | 118.3° |
| C09 | C07 | H11 | H12 | 122.8° | 122.1° |
| C07 | C09 | C08 | H13 | 107.0° | 81.2° |
| C07 | C09 | H14 | H15 | 122.2° | 123.3° |
| C17 | C18 | C20 | C19 | 179.0° | 180.0° |
| C17 | C18 | C20 | C22 | 179.4° | 180.0° |
| C17 | C18 | C19 | F01 | 0.8° | 0.0° |
| C17 | C18 | C19 | C21 | 179.6° | 180.0° |
| C18 | C17 | H2 | H3 | 119.3° | 120.0° |
| C17 | C18 | C20 | H4 | 0.6° | 0.3° |
| C06 | C07 | H11 | H12 | 122.8° | 122.1° |
| C06 | C07 | C09 | H14 | 136.6° | 140.3° |
| C06 | C07 | C09 | H15 | 101.8° | 96.4° |
| C07 | C06 | N04 | H17 | 167.6° | 145.8° |
| C18 | C20 | C22 | H4 | 180.0° | 179.8° |
| C18 | C20 | C22 | C23 | 0.0° | 0.0° |
| C20 | C18 | C19 | F01 | 179.8° | 180.0° |
| C20 | C18 | C19 | C21 | 0.6° | 0.0° |
| C20 | C18 | C17 | H2 | 114.3° | 120.0° |
| C20 | C18 | C17 | H3 | 5.2° | 120.0° |
| C18 | C20 | C22 | H6 | 180.0° | 180.0° |
| C22 | C20 | C18 | C19 | 0.4° | 0.0° |
| C20 | C22 | C23 | H6 | 180.0° | 180.0° |
| C20 | C22 | C23 | C21 | 0.2° | 0.0° |
| C20 | C22 | C23 | H16 | 179.9° | 180.0° |
| C18 | C19 | F01 | C21 | 179.6° | 180.0° |
| C18 | C19 | C21 | C23 | 0.5° | 0.0° |
| C19 | C18 | C17 | H2 | 64.7° | 60.0° |
| C19 | C18 | C17 | H3 | 175.8° | 60.0° |
| C19 | C18 | C20 | H4 | 179.6° | 179.7° |
| C18 | C19 | C21 | H5 | 179.6° | 179.9° |
| C22 | C23 | C21 | C19 | 0.1° | 0.1° |
| C22 | C23 | C21 | H16 | 180.0° | 180.0° |
| C23 | C22 | C20 | H4 | 180.0° | 179.8° |
| C22 | C23 | C21 | H5 | 180.0° | 180.0° |
| F01 | C19 | C21 | C23 | 180.0° | 180.0° |
| F01 | C19 | C21 | H5 | 0.0° | 0.0° |
| C19 | C21 | C23 | H5 | 180.0° | 179.9° |
| C19 | C21 | C23 | H16 | 179.9° | 180.0° |
| C21 | C23 | C22 | H6 | 179.9° | 180.0° |
| H1 | C15 | C13 | H8 | 0.0° | 0.0° |
| H4 | C20 | C22 | H6 | 0.0° | 0.2° |
| H5 | C21 | C23 | H16 | 0.1° | 0.1° |
| H6 | C22 | C23 | H16 | 0.1° | 0.0° |
| H7 | C14 | C12 | H9 | 0.1° | 0.0° |
| H10 | C06 | C07 | H11 | 161.2° | 0.6° |
| H10 | C06 | C07 | H12 | 39.2° | 122.7° |
| H10 | C06 | N04 | H17 | 48.5° | 26.4° |
| H11 | C07 | C09 | H14 | 17.6° | 21.4° |
| H11 | C07 | C09 | H15 | 139.1° | 144.7° |
| H12 | C07 | C09 | H14 | 104.3° | 100.7° |
| H12 | C07 | C09 | H15 | 17.2° | 22.6° |
| H13 | C08 | C09 | H14 | 133.8° | 37.2° |
| H13 | C08 | C09 | H15 | 12.2° | 160.5° |
| H13 | C08 | N04 | H17 | 34.1° | 41.2° |
