TB5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C05 | doub | 1.35Å | 1.38Å | Aromatic |
| C01 | C02 | sing | 1.41Å | 1.39Å | Aromatic |
| C05 | N04 | sing | 1.36Å | 1.32Å | Aromatic |
| C02 | C03 | doub | 1.35Å | 1.39Å | Aromatic |
| N04 | C03 | sing | 1.37Å | 1.33Å | Aromatic |
| N04 | C06 | sing | 1.40Å | 1.32Å | |
| C11 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.38Å | Aromatic |
| C09 | N12 | sing | 1.40Å | 1.45Å | |
| N12 | C13 | sing | 1.47Å | 1.47Å | |
| N12 | C17 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | O15 | sing | 1.43Å | 1.39Å | |
| O15 | C16 | sing | 1.43Å | 1.38Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.08Å | 1.08Å | |
| C02 | H7 | sing | 1.08Å | 1.08Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C08 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C01 | C02 | 106.4° | 107.5° |
| C01 | C05 | N04 | 108.5° | 108.2° |
| C05 | C01 | H6 | 126.8° | 126.2° |
| C01 | C05 | H9 | 125.8° | 125.9° |
| C01 | C02 | C03 | 106.6° | 107.4° |
| C02 | C01 | H6 | 126.8° | 126.3° |
| C01 | C02 | H7 | 126.7° | 126.2° |
| C05 | N04 | C03 | 110.7° | 108.7° |
| C05 | N04 | C06 | 123.7° | 125.6° |
| N04 | C05 | H9 | 125.8° | 125.9° |
| C02 | C03 | N04 | 107.8° | 108.3° |
| C03 | C02 | H7 | 126.7° | 126.3° |
| C02 | C03 | H8 | 126.1° | 125.9° |
| C03 | N04 | C06 | 125.6° | 125.7° |
| N04 | C03 | H8 | 126.1° | 125.9° |
| N04 | C06 | C11 | 120.5° | 120.0° |
| N04 | C06 | C07 | 118.5° | 120.0° |
| C06 | C11 | C10 | 119.2° | 120.0° |
| C11 | C06 | C07 | 121.0° | 120.0° |
| C06 | C11 | H12 | 120.4° | 120.0° |
| C11 | C10 | C09 | 119.9° | 120.0° |
| C11 | C10 | H1 | 120.1° | 120.0° |
| C10 | C11 | H12 | 120.4° | 120.0° |
| C06 | C07 | C08 | 119.5° | 120.1° |
| C06 | C07 | H10 | 120.2° | 120.0° |
| C10 | C09 | C08 | 120.2° | 120.0° |
| C10 | C09 | N12 | 120.7° | 120.0° |
| C09 | C10 | H1 | 120.1° | 120.0° |
| C07 | C08 | C09 | 120.1° | 120.0° |
| C08 | C07 | H10 | 120.2° | 120.0° |
| C07 | C08 | H11 | 120.0° | 120.0° |
| C08 | C09 | N12 | 119.1° | 120.0° |
| C09 | C08 | H11 | 119.9° | 120.0° |
| C09 | N12 | C13 | 118.4° | 111.0° |
| C09 | N12 | C17 | 118.5° | 111.0° |
| C13 | N12 | C17 | 109.6° | 110.7° |
| N12 | C13 | C14 | 115.7° | 109.3° |
| N12 | C13 | H2 | 107.9° | 109.5° |
| N12 | C13 | H3 | 107.9° | 109.5° |
| N12 | C17 | C16 | 114.7° | 109.3° |
| N12 | C17 | H4 | 108.2° | 109.5° |
| N12 | C17 | H5 | 108.2° | 109.5° |
| C13 | C14 | O15 | 115.7° | 109.3° |
| C14 | C13 | H2 | 107.9° | 109.5° |
| C14 | C13 | H3 | 107.9° | 109.5° |
| C13 | C14 | H13 | 107.9° | 109.5° |
| C13 | C14 | H14 | 107.9° | 109.5° |
| C17 | C16 | O15 | 111.4° | 109.3° |
| C16 | C17 | H4 | 108.2° | 109.6° |
| C16 | C17 | H5 | 108.1° | 109.5° |
| C17 | C16 | H15 | 109.0° | 109.6° |
| C17 | C16 | H16 | 109.0° | 109.5° |
| C14 | O15 | C16 | 114.4° | 113.7° |
| O15 | C14 | H13 | 107.9° | 109.5° |
| O15 | C14 | H14 | 107.9° | 109.5° |
| O15 | C16 | H15 | 109.0° | 109.4° |
| O15 | C16 | H16 | 109.0° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C17 | H5 | 109.4° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C01 | C02 | H6 | 180.0° | 179.8° |
| C01 | C05 | N04 | H9 | 180.0° | 179.9° |
| C05 | C01 | C02 | C03 | 1.2° | 0.0° |
| C01 | C05 | N04 | C03 | 1.6° | 0.0° |
| C01 | C05 | N04 | C06 | 178.8° | 180.0° |
| C05 | C01 | C02 | H7 | 178.8° | 180.0° |
| C02 | C01 | C05 | N04 | 0.2° | 0.0° |
| C01 | C02 | C03 | H7 | 180.0° | 180.0° |
| C01 | C02 | C03 | N04 | 2.2° | 0.0° |
| C01 | C02 | C03 | H8 | 177.8° | 180.0° |
| C02 | C01 | C05 | H9 | 179.8° | 180.0° |
| C05 | N04 | C03 | C02 | 2.4° | 0.0° |
| C05 | N04 | C03 | C06 | 177.1° | 179.9° |
| C05 | N04 | C06 | C11 | 4.4° | 0.2° |
| C05 | N04 | C06 | C07 | 174.2° | 180.0° |
| N04 | C05 | C01 | H6 | 179.8° | 179.7° |
| C05 | N04 | C03 | H8 | 177.7° | 180.0° |
| C02 | C03 | N04 | H8 | 180.0° | 180.0° |
| C02 | C03 | N04 | C06 | 179.5° | 179.9° |
| C03 | C02 | C01 | H6 | 178.8° | 179.8° |
| C03 | N04 | C06 | C11 | 178.8° | 179.7° |
| C03 | N04 | C06 | C07 | 2.6° | 0.1° |
| N04 | C03 | C02 | H7 | 177.8° | 180.0° |
| C03 | N04 | C05 | H9 | 178.4° | 180.0° |
| N04 | C06 | C11 | C07 | 178.6° | 179.8° |
| N04 | C06 | C11 | C10 | 178.7° | 179.8° |
| N04 | C06 | C07 | C08 | 178.8° | 179.9° |
| C06 | N04 | C03 | H8 | 0.5° | 0.0° |
| C06 | N04 | C05 | H9 | 1.2° | 0.1° |
| N04 | C06 | C07 | H10 | 1.2° | 0.2° |
| N04 | C06 | C11 | H12 | 1.3° | 0.2° |
| C06 | C11 | C10 | H12 | 180.0° | 180.0° |
| C06 | C11 | C10 | C09 | 0.2° | 0.0° |
| C11 | C06 | C07 | C08 | 0.2° | 0.3° |
| C06 | C11 | C10 | H1 | 179.8° | 179.7° |
| C11 | C06 | C07 | H10 | 179.8° | 180.0° |
| C10 | C11 | C06 | C07 | 0.1° | 0.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | C08 | 0.4° | 0.3° |
| C11 | C10 | C09 | N12 | 179.5° | 179.7° |
| C06 | C07 | C08 | H10 | 180.0° | 179.8° |
| C06 | C07 | C08 | C09 | 0.1° | 0.5° |
| C06 | C07 | C08 | H11 | 180.0° | 179.9° |
| C07 | C06 | C11 | H12 | 179.9° | 180.0° |
| C10 | C09 | C08 | C07 | 0.3° | 0.5° |
| C10 | C09 | C08 | N12 | 179.1° | 180.0° |
| C10 | C09 | N12 | C13 | 33.1° | 180.0° |
| C10 | C09 | N12 | C17 | 169.9° | 56.4° |
| C10 | C09 | C08 | H11 | 179.7° | 180.0° |
| C09 | C10 | C11 | H12 | 179.9° | 180.0° |
| C07 | C08 | C09 | H11 | 180.0° | 179.4° |
| C07 | C08 | C09 | N12 | 179.5° | 179.4° |
| C08 | C09 | N12 | C13 | 146.0° | 0.0° |
| C08 | C09 | N12 | C17 | 9.3° | 123.6° |
| C08 | C09 | C10 | H1 | 179.6° | 180.0° |
| C09 | C08 | C07 | H10 | 179.9° | 179.7° |
| C09 | N12 | C13 | C17 | 140.2° | 123.8° |
| C09 | N12 | C13 | C14 | 173.8° | 177.6° |
| C09 | N12 | C17 | C16 | 124.7° | 177.6° |
| N12 | C09 | C10 | H1 | 0.5° | 0.0° |
| C09 | N12 | C13 | H2 | 65.3° | 57.7° |
| C09 | N12 | C13 | H3 | 52.9° | 62.4° |
| C09 | N12 | C17 | H4 | 3.9° | 62.4° |
| C09 | N12 | C17 | H5 | 114.6° | 57.7° |
| N12 | C09 | C08 | H11 | 0.6° | 0.0° |
| N12 | C13 | C14 | H2 | 120.9° | 119.9° |
| N12 | C13 | C14 | H3 | 120.9° | 120.0° |
| C13 | N12 | C17 | C16 | 15.5° | 58.6° |
| N12 | C13 | C14 | O15 | 46.6° | 56.9° |
| N12 | C13 | H2 | H3 | 117.2° | 120.1° |
| C13 | N12 | C17 | H4 | 136.3° | 61.3° |
| C13 | N12 | C17 | H5 | 105.2° | 178.6° |
| N12 | C13 | C14 | H13 | 74.3° | 63.1° |
| N12 | C13 | C14 | H14 | 167.5° | 176.9° |
| C17 | N12 | C13 | C14 | 33.5° | 58.6° |
| N12 | C17 | C16 | H4 | 120.8° | 119.9° |
| N12 | C17 | C16 | H5 | 120.8° | 119.9° |
| N12 | C17 | C16 | O15 | 60.0° | 56.9° |
| C17 | N12 | C13 | H2 | 154.4° | 178.5° |
| C17 | N12 | C13 | H3 | 87.4° | 61.3° |
| N12 | C17 | H4 | H5 | 117.7° | 120.0° |
| N12 | C17 | C16 | H15 | 60.3° | 176.7° |
| N12 | C17 | C16 | H16 | 179.7° | 63.1° |
| C13 | C14 | O15 | H13 | 120.9° | 120.0° |
| C13 | C14 | O15 | H14 | 120.9° | 119.9° |
| C13 | C14 | O15 | C16 | 1.8° | 58.6° |
| C14 | C13 | H2 | H3 | 117.1° | 120.1° |
| C13 | C14 | H13 | H14 | 117.2° | 120.0° |
| C17 | C16 | O15 | C14 | 48.0° | 58.6° |
| C17 | C16 | O15 | H15 | 120.3° | 120.0° |
| C17 | C16 | O15 | H16 | 120.3° | 120.0° |
| C16 | C17 | H4 | H5 | 117.6° | 120.2° |
| C17 | C16 | H15 | H16 | 119.2° | 120.2° |
| O15 | C14 | C13 | H2 | 167.5° | 176.8° |
| O15 | C14 | C13 | H3 | 74.3° | 63.1° |
| O15 | C14 | H13 | H14 | 117.2° | 120.1° |
| C14 | O15 | C16 | H15 | 72.3° | 178.6° |
| C14 | O15 | C16 | H16 | 168.3° | 61.3° |
| O15 | C16 | C17 | H4 | 179.2° | 63.1° |
| O15 | C16 | C17 | H5 | 60.8° | 176.8° |
| C16 | O15 | C14 | H13 | 119.1° | 61.3° |
| C16 | O15 | C14 | H14 | 122.7° | 178.6° |
| O15 | C16 | H15 | H16 | 119.1° | 120.1° |
| H1 | C10 | C11 | H12 | 0.2° | 0.3° |
| H2 | C13 | C14 | H13 | 46.6° | 56.8° |
| H2 | C13 | C14 | H14 | 71.6° | 63.2° |
| H3 | C13 | C14 | H13 | 164.8° | 176.9° |
| H3 | C13 | C14 | H14 | 46.6° | 56.9° |
| H4 | C17 | C16 | H15 | 60.5° | 56.8° |
| H4 | C17 | C16 | H16 | 59.0° | 177.0° |
| H5 | C17 | C16 | H15 | 178.9° | 63.3° |
| H5 | C17 | C16 | H16 | 59.5° | 56.8° |
| H6 | C01 | C02 | H7 | 1.2° | 0.2° |
| H6 | C01 | C05 | H9 | 0.2° | 0.2° |
| H7 | C02 | C03 | H8 | 2.2° | 0.0° |
| H10 | C07 | C08 | H11 | 0.0° | 0.3° |
