T6B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C7 | sing | 1.33Å | 1.35Å | Aromatic |
| C8 | N | sing | 1.46Å | 1.46Å | |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | N | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| N | C9 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | C10 | sing | 1.46Å | 1.44Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | O1 | sing | 1.34Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.37Å | 1.37Å | Aromatic |
| O1 | C1 | sing | 1.35Å | 1.38Å | Aromatic |
| O | C | doub | 1.22Å | 1.22Å | |
| C3 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | C | sing | 1.46Å | 1.46Å | |
| C1 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C | N2 | sing | 1.35Å | 1.36Å | |
| C13 | N2 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| N2 | C16 | sing | 1.47Å | 1.47Å | |
| C14 | O2 | sing | 1.43Å | 1.45Å | |
| O2 | C15 | sing | 1.43Å | 1.43Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N1 | C7 | 116.5° | 122.1° |
| N1 | C11 | C12 | 124.1° | 121.8° |
| N1 | C11 | H16 | 117.9° | 119.1° |
| N1 | C7 | N | 127.2° | 133.1° |
| N1 | C7 | C6 | 124.8° | 119.9° |
| C8 | N | C7 | 126.4° | 125.0° |
| C8 | N | C9 | 125.2° | 125.0° |
| N | C8 | H4 | 109.5° | 109.5° |
| N | C8 | H5 | 109.5° | 109.5° |
| N | C8 | H6 | 109.5° | 109.5° |
| C11 | C12 | C5 | 118.9° | 119.2° |
| C11 | C12 | H15 | 120.5° | 120.4° |
| C12 | C11 | H16 | 117.9° | 119.1° |
| N | C7 | C6 | 108.0° | 107.0° |
| C7 | N | C9 | 108.3° | 110.0° |
| C7 | C6 | C5 | 116.7° | 119.3° |
| C7 | C6 | C10 | 106.7° | 106.3° |
| N | C9 | C10 | 110.4° | 109.9° |
| N | C9 | H3 | 124.8° | 125.0° |
| C12 | C5 | C6 | 118.9° | 117.7° |
| C12 | C5 | C4 | 118.6° | 121.1° |
| C5 | C12 | H15 | 120.6° | 120.4° |
| C5 | C6 | C10 | 136.6° | 134.4° |
| C6 | C5 | C4 | 121.7° | 121.1° |
| C6 | C10 | C9 | 106.5° | 106.9° |
| C6 | C10 | H17 | 126.8° | 126.6° |
| C10 | C9 | H3 | 124.8° | 125.1° |
| C9 | C10 | H17 | 126.7° | 126.5° |
| C5 | C4 | O1 | 112.3° | 125.6° |
| C5 | C4 | C3 | 137.1° | 125.7° |
| O1 | C4 | C3 | 109.3° | 108.7° |
| C4 | O1 | C1 | 106.4° | 109.3° |
| C4 | C3 | C2 | 107.1° | 107.1° |
| C4 | C3 | H2 | 126.5° | 126.5° |
| O1 | C1 | C | 100.1° | 125.9° |
| O1 | C1 | C2 | 110.3° | 108.1° |
| O | C | C1 | 114.9° | 120.0° |
| O | C | N2 | 123.5° | 119.9° |
| C3 | C2 | C1 | 106.6° | 106.8° |
| C3 | C2 | H1 | 126.7° | 126.6° |
| C2 | C3 | H2 | 126.5° | 126.4° |
| C | C1 | C2 | 145.9° | 126.0° |
| C1 | C | N2 | 120.8° | 120.0° |
| C1 | C2 | H1 | 126.7° | 126.6° |
| C | N2 | C13 | 122.3° | 121.0° |
| C | N2 | C16 | 122.8° | 121.0° |
| N2 | C13 | C14 | 111.7° | 108.6° |
| C13 | N2 | C16 | 114.9° | 118.0° |
| N2 | C13 | H13 | 108.9° | 109.7° |
| N2 | C13 | H14 | 108.9° | 109.7° |
| C13 | C14 | O2 | 113.1° | 109.3° |
| C13 | C14 | H11 | 108.5° | 109.6° |
| C13 | C14 | H12 | 108.6° | 109.5° |
| C14 | C13 | H13 | 108.9° | 109.8° |
| C14 | C13 | H14 | 108.9° | 109.4° |
| N2 | C16 | C15 | 110.7° | 108.4° |
| N2 | C16 | H7 | 109.2° | 109.7° |
| N2 | C16 | H8 | 109.2° | 109.7° |
| C14 | O2 | C15 | 111.1° | 114.2° |
| O2 | C14 | H11 | 108.6° | 109.5° |
| O2 | C14 | H12 | 108.5° | 109.5° |
| O2 | C15 | C16 | 112.4° | 109.2° |
| O2 | C15 | H9 | 108.7° | 109.5° |
| O2 | C15 | H10 | 108.8° | 109.6° |
| C15 | C16 | H7 | 109.2° | 109.7° |
| C15 | C16 | H8 | 109.2° | 109.7° |
| C16 | C15 | H9 | 108.8° | 109.5° |
| C16 | C15 | H10 | 108.7° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.4° |
| H4 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.4° |
| H7 | C16 | H8 | 109.4° | 109.7° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.6° |
| H13 | C13 | H14 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C11 | C12 | H16 | 180.0° | 179.8° |
| C11 | N1 | C7 | N | 179.7° | 180.0° |
| C11 | N1 | C7 | C6 | 1.5° | 0.1° |
| N1 | C11 | C12 | C5 | 3.2° | 0.5° |
| N1 | C11 | C12 | H15 | 176.8° | 179.7° |
| N1 | C7 | N | C8 | 3.7° | 0.1° |
| C7 | N1 | C11 | C12 | 0.8° | 0.2° |
| N1 | C7 | N | C6 | 178.4° | 179.9° |
| N1 | C7 | N | C9 | 177.5° | 179.9° |
| N1 | C7 | C6 | C5 | 1.2° | 0.1° |
| N1 | C7 | C6 | C10 | 177.7° | 180.0° |
| C7 | N1 | C11 | H16 | 179.2° | 180.0° |
| C8 | N | C7 | C9 | 178.7° | 180.0° |
| C8 | N | C7 | C6 | 177.9° | 180.0° |
| C8 | N | C9 | C10 | 178.0° | 180.0° |
| C8 | N | C9 | H3 | 2.0° | 0.0° |
| N | C8 | H4 | H5 | 120.0° | 120.0° |
| N | C8 | H4 | H6 | 120.0° | 120.0° |
| N | C8 | H5 | H6 | 120.0° | 120.0° |
| C11 | C12 | C5 | H15 | 180.0° | 179.8° |
| C11 | C12 | C5 | C6 | 3.4° | 0.5° |
| C11 | C12 | C5 | C4 | 166.9° | 179.7° |
| N | C7 | C6 | C5 | 179.7° | 180.0° |
| N | C7 | C6 | C10 | 0.7° | 0.0° |
| C7 | N | C9 | C10 | 0.7° | 0.0° |
| C7 | N | C9 | H3 | 179.3° | 180.0° |
| C7 | N | C8 | H4 | 180.0° | 90.0° |
| C7 | N | C8 | H5 | 60.0° | 150.0° |
| C7 | N | C8 | H6 | 60.0° | 30.0° |
| C6 | C7 | N | C9 | 0.9° | 0.0° |
| C7 | C6 | C5 | C12 | 1.3° | 0.2° |
| C7 | C6 | C5 | C10 | 178.5° | 179.9° |
| C7 | C6 | C10 | C9 | 0.3° | 0.0° |
| C7 | C6 | C5 | C4 | 168.6° | 180.0° |
| C7 | C6 | C10 | H17 | 179.7° | 180.0° |
| N | C9 | C10 | C6 | 0.2° | 0.0° |
| N | C9 | C10 | H3 | 180.0° | 180.0° |
| C9 | N | C8 | H4 | 1.5° | 90.0° |
| C9 | N | C8 | H5 | 121.5° | 30.0° |
| C9 | N | C8 | H6 | 118.5° | 150.0° |
| N | C9 | C10 | H17 | 179.7° | 180.0° |
| C12 | C5 | C6 | C4 | 170.0° | 179.8° |
| C12 | C5 | C6 | C10 | 179.8° | 179.7° |
| C12 | C5 | C4 | O1 | 80.8° | 129.8° |
| C12 | C5 | C4 | C3 | 114.0° | 49.8° |
| C5 | C12 | C11 | H16 | 176.8° | 179.7° |
| C5 | C6 | C10 | C9 | 178.9° | 179.9° |
| C6 | C5 | C4 | O1 | 89.2° | 50.0° |
| C6 | C5 | C4 | C3 | 76.0° | 130.4° |
| C6 | C5 | C12 | H15 | 176.6° | 179.7° |
| C5 | C6 | C10 | H17 | 1.1° | 0.1° |
| C6 | C10 | C9 | H17 | 180.0° | 180.0° |
| C10 | C6 | C5 | C4 | 9.9° | 0.1° |
| C6 | C10 | C9 | H3 | 179.8° | 180.0° |
| C5 | C4 | O1 | C3 | 169.4° | 179.6° |
| C5 | C4 | O1 | C1 | 163.3° | 180.0° |
| C5 | C4 | C3 | C2 | 162.2° | 179.9° |
| C5 | C4 | C3 | H2 | 17.8° | 0.1° |
| C4 | C5 | C12 | H15 | 13.1° | 0.1° |
| O1 | C4 | C3 | C2 | 3.3° | 0.2° |
| C4 | O1 | C1 | C | 157.6° | 179.9° |
| C4 | O1 | C1 | C2 | 6.7° | 0.4° |
| O1 | C4 | C3 | H2 | 176.7° | 179.8° |
| C3 | C4 | O1 | C1 | 6.1° | 0.4° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.8° | 0.0° |
| C4 | C3 | C2 | H1 | 179.2° | 180.0° |
| O1 | C1 | C | O | 38.8° | 173.4° |
| O1 | C1 | C2 | C3 | 4.7° | 0.2° |
| O1 | C1 | C | C2 | 153.1° | 179.6° |
| O1 | C1 | C | N2 | 131.4° | 6.6° |
| O1 | C1 | C2 | H1 | 175.3° | 179.8° |
| O | C | C1 | N2 | 170.2° | 179.9° |
| O | C | C1 | C2 | 168.1° | 7.0° |
| O | C | N2 | C13 | 71.8° | 176.6° |
| O | C | N2 | C16 | 111.6° | 3.6° |
| C3 | C2 | C1 | C | 147.0° | 179.9° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C1 | C | N2 | C13 | 97.5° | 3.3° |
| C1 | C | N2 | C16 | 79.1° | 176.5° |
| C | C1 | C2 | H1 | 33.0° | 0.1° |
| C2 | C1 | C | N2 | 21.6° | 173.1° |
| C1 | C2 | C3 | H2 | 179.2° | 180.0° |
| C | N2 | C13 | C16 | 176.8° | 179.8° |
| C | N2 | C13 | C14 | 128.5° | 129.5° |
| C | N2 | C16 | C15 | 154.1° | 129.5° |
| C | N2 | C16 | H7 | 85.7° | 110.8° |
| C | N2 | C16 | H8 | 33.9° | 9.7° |
| C | N2 | C13 | H13 | 8.1° | 9.5° |
| C | N2 | C13 | H14 | 111.2° | 111.0° |
| N2 | C13 | C14 | H13 | 120.4° | 119.9° |
| N2 | C13 | C14 | H14 | 120.4° | 119.7° |
| N2 | C13 | C14 | O2 | 19.0° | 52.1° |
| C13 | N2 | C16 | C15 | 29.1° | 50.3° |
| C13 | N2 | C16 | H7 | 91.1° | 69.4° |
| C13 | N2 | C16 | H8 | 149.3° | 170.1° |
| N2 | C13 | C14 | H11 | 101.5° | 172.1° |
| N2 | C13 | C14 | H12 | 139.6° | 67.7° |
| N2 | C13 | H13 | H14 | 119.0° | 120.5° |
| C14 | C13 | N2 | C16 | 54.7° | 50.3° |
| C13 | C14 | O2 | H11 | 120.5° | 120.0° |
| C13 | C14 | O2 | H12 | 120.6° | 119.9° |
| C13 | C14 | O2 | C15 | 38.9° | 62.5° |
| C13 | C14 | H11 | H12 | 118.4° | 120.1° |
| C14 | C13 | H13 | H14 | 118.9° | 120.2° |
| N2 | C16 | C15 | O2 | 30.2° | 52.3° |
| N2 | C16 | C15 | H7 | 120.2° | 119.8° |
| N2 | C16 | C15 | H8 | 120.2° | 119.7° |
| N2 | C16 | H7 | H8 | 119.4° | 120.5° |
| N2 | C16 | C15 | H9 | 150.6° | 172.2° |
| N2 | C16 | C15 | H10 | 90.2° | 67.7° |
| C16 | N2 | C13 | H13 | 175.0° | 170.3° |
| C16 | N2 | C13 | H14 | 65.7° | 69.2° |
| C14 | O2 | C15 | C16 | 66.4° | 62.5° |
| C14 | O2 | C15 | H9 | 173.2° | 177.5° |
| C14 | O2 | C15 | H10 | 54.1° | 57.4° |
| O2 | C14 | H11 | H12 | 118.3° | 120.0° |
| O2 | C14 | C13 | H13 | 139.4° | 172.0° |
| O2 | C14 | C13 | H14 | 101.3° | 67.6° |
| O2 | C15 | C16 | H9 | 120.4° | 120.0° |
| O2 | C15 | C16 | H10 | 120.5° | 120.0° |
| O2 | C15 | C16 | H7 | 150.4° | 67.5° |
| O2 | C15 | C16 | H8 | 90.0° | 172.0° |
| O2 | C15 | H9 | H10 | 118.7° | 120.2° |
| C15 | O2 | C14 | H11 | 159.4° | 177.5° |
| C15 | O2 | C14 | H12 | 81.7° | 57.4° |
| C15 | C16 | H7 | H8 | 119.4° | 120.5° |
| C16 | C15 | H9 | H10 | 118.7° | 120.0° |
| H1 | C2 | C3 | H2 | 0.8° | 0.0° |
| H3 | C9 | C10 | H17 | 0.3° | 0.0° |
| H4 | C8 | H5 | H6 | 120.0° | 120.0° |
| H7 | C16 | C15 | H9 | 89.2° | 52.5° |
| H7 | C16 | C15 | H10 | 30.0° | 172.6° |
| H8 | C16 | C15 | H9 | 30.4° | 68.0° |
| H8 | C16 | C15 | H10 | 149.6° | 52.1° |
| H11 | C14 | C13 | H13 | 18.9° | 68.0° |
| H11 | C14 | C13 | H14 | 138.2° | 52.4° |
| H12 | C14 | C13 | H13 | 100.0° | 52.1° |
| H12 | C14 | C13 | H14 | 19.2° | 172.5° |
| H15 | C12 | C11 | H16 | 3.2° | 0.1° |
