TBX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C6 | sing | 1.74Å | 1.74Å | |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C15 | sing | 1.53Å | 1.52Å | |
| C36 | C31 | sing | 1.53Å | 1.53Å | |
| C40 | C31 | sing | 1.53Å | 1.53Å | |
| C15 | C18 | sing | 1.53Å | 1.53Å | |
| C31 | C18 | sing | 1.53Å | 1.51Å | |
| C31 | C32 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| C18 | O29 | sing | 1.43Å | 1.43Å | |
| N26 | C25 | doub | 1.31Å | 1.31Å | Aromatic |
| N26 | N22 | sing | 1.40Å | 1.35Å | Aromatic |
| C19 | N22 | sing | 1.46Å | 1.45Å | |
| C25 | N24 | sing | 1.33Å | 1.35Å | Aromatic |
| N22 | C23 | sing | 1.34Å | 1.34Å | Aromatic |
| C23 | N24 | doub | 1.31Å | 1.31Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| O29 | H13 | sing | 0.97Å | 0.95Å | |
| C32 | H14 | sing | 1.09Å | 1.10Å | |
| C32 | H15 | sing | 1.09Å | 1.10Å | |
| C32 | H16 | sing | 1.09Å | 1.10Å | |
| C36 | H17 | sing | 1.09Å | 1.10Å | |
| C36 | H18 | sing | 1.09Å | 1.10Å | |
| C36 | H19 | sing | 1.09Å | 1.10Å | |
| C40 | H20 | sing | 1.09Å | 1.10Å | |
| C40 | H21 | sing | 1.09Å | 1.10Å | |
| C40 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C6 | C1 | 119.1° | 120.0° |
| CL1 | C6 | C5 | 118.6° | 120.0° |
| C1 | C6 | C5 | 122.2° | 120.0° |
| C6 | C1 | C2 | 118.3° | 120.0° |
| C6 | C1 | H1 | 120.8° | 120.0° |
| C6 | C5 | C4 | 118.5° | 120.0° |
| C6 | C5 | H4 | 120.7° | 120.0° |
| C1 | C2 | C3 | 121.1° | 120.0° |
| C2 | C1 | H1 | 120.9° | 120.0° |
| C1 | C2 | H2 | 119.4° | 120.0° |
| C5 | C4 | C3 | 121.3° | 120.0° |
| C5 | C4 | H3 | 119.3° | 120.0° |
| C4 | C5 | H4 | 120.7° | 120.0° |
| C2 | C3 | C4 | 118.5° | 120.1° |
| C2 | C3 | C12 | 121.2° | 120.0° |
| C3 | C2 | H2 | 119.4° | 120.0° |
| C4 | C3 | C12 | 119.9° | 119.9° |
| C3 | C4 | H3 | 119.4° | 120.1° |
| C3 | C12 | C15 | 113.3° | 109.5° |
| C3 | C12 | H5 | 108.5° | 109.5° |
| C3 | C12 | H6 | 108.5° | 109.5° |
| C12 | C15 | C18 | 115.7° | 109.5° |
| C15 | C12 | H5 | 108.5° | 109.5° |
| C15 | C12 | H6 | 108.5° | 109.5° |
| C12 | C15 | H7 | 107.9° | 109.5° |
| C12 | C15 | H8 | 107.9° | 109.5° |
| C36 | C31 | C40 | 107.3° | 109.4° |
| C36 | C31 | C18 | 111.0° | 109.5° |
| C36 | C31 | C32 | 108.3° | 109.5° |
| C31 | C36 | H17 | 109.5° | 109.5° |
| C31 | C36 | H18 | 109.5° | 109.5° |
| C31 | C36 | H19 | 109.4° | 109.4° |
| C40 | C31 | C18 | 111.0° | 109.5° |
| C40 | C31 | C32 | 109.2° | 109.5° |
| C31 | C40 | H20 | 109.5° | 109.5° |
| C31 | C40 | H21 | 109.5° | 109.5° |
| C31 | C40 | H22 | 109.4° | 109.4° |
| C15 | C18 | C31 | 116.4° | 109.5° |
| C15 | C18 | C19 | 117.5° | 109.5° |
| C15 | C18 | O29 | 100.3° | 109.5° |
| C18 | C15 | H7 | 107.9° | 109.4° |
| C18 | C15 | H8 | 107.9° | 109.5° |
| C18 | C31 | C32 | 110.0° | 109.5° |
| C31 | C18 | C19 | 107.3° | 109.5° |
| C31 | C18 | O29 | 106.5° | 109.4° |
| C31 | C32 | H14 | 109.5° | 109.5° |
| C31 | C32 | H15 | 109.4° | 109.5° |
| C31 | C32 | H16 | 109.5° | 109.5° |
| C19 | C18 | O29 | 107.8° | 109.5° |
| C18 | C19 | N22 | 113.4° | 109.5° |
| C18 | C19 | H9 | 108.5° | 109.5° |
| C18 | C19 | H10 | 108.5° | 109.5° |
| C18 | O29 | H13 | 109.5° | 114.0° |
| C25 | N26 | N22 | 103.0° | 106.8° |
| N26 | C25 | N24 | 114.7° | 108.9° |
| N26 | C25 | H12 | 122.7° | 125.5° |
| N26 | N22 | C19 | 122.0° | 126.8° |
| N26 | N22 | C23 | 109.1° | 106.3° |
| C19 | N22 | C23 | 128.9° | 126.8° |
| N22 | C19 | H9 | 108.5° | 109.5° |
| N22 | C19 | H10 | 108.5° | 109.5° |
| C25 | N24 | C23 | 102.6° | 109.8° |
| N24 | C25 | H12 | 122.7° | 125.6° |
| N22 | C23 | N24 | 110.7° | 108.1° |
| N22 | C23 | H11 | 124.7° | 126.0° |
| N24 | C23 | H11 | 124.6° | 125.9° |
| H5 | C12 | H6 | 109.5° | 109.4° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.4° |
| H14 | C32 | H15 | 109.5° | 109.5° |
| H14 | C32 | H16 | 109.5° | 109.5° |
| H15 | C32 | H16 | 109.5° | 109.4° |
| H17 | C36 | H18 | 109.5° | 109.5° |
| H17 | C36 | H19 | 109.5° | 109.5° |
| H18 | C36 | H19 | 109.5° | 109.5° |
| H20 | C40 | H21 | 109.5° | 109.5° |
| H20 | C40 | H22 | 109.5° | 109.4° |
| H21 | C40 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C6 | C1 | C5 | 175.1° | 179.5° |
| CL1 | C6 | C1 | C2 | 174.9° | 180.0° |
| CL1 | C6 | C5 | C4 | 174.8° | 180.0° |
| CL1 | C6 | C1 | H1 | 5.2° | 0.3° |
| CL1 | C6 | C5 | H4 | 5.2° | 0.2° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.3° | 0.5° |
| C6 | C1 | C2 | C3 | 1.3° | 0.3° |
| C6 | C1 | C2 | H2 | 178.7° | 179.8° |
| C1 | C6 | C5 | H4 | 179.7° | 179.7° |
| C5 | C6 | C1 | C2 | 0.2° | 0.5° |
| C6 | C5 | C4 | H4 | 180.0° | 179.8° |
| C6 | C5 | C4 | C3 | 1.5° | 0.3° |
| C5 | C6 | C1 | H1 | 179.7° | 179.8° |
| C6 | C5 | C4 | H3 | 178.4° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.4° | 0.1° |
| C1 | C2 | C3 | C12 | 170.1° | 180.0° |
| C5 | C4 | C3 | C2 | 2.6° | 0.1° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | C12 | 170.1° | 180.0° |
| C2 | C3 | C4 | C12 | 172.6° | 179.9° |
| C2 | C3 | C12 | C15 | 40.6° | 90.0° |
| C3 | C2 | C1 | H1 | 178.7° | 180.0° |
| C2 | C3 | C4 | H3 | 177.4° | 180.0° |
| C2 | C3 | C12 | H5 | 161.2° | 150.0° |
| C2 | C3 | C12 | H6 | 79.9° | 30.1° |
| C4 | C3 | C12 | C15 | 146.9° | 90.0° |
| C4 | C3 | C2 | H2 | 177.6° | 180.0° |
| C3 | C4 | C5 | H4 | 178.5° | 179.9° |
| C4 | C3 | C12 | H5 | 26.4° | 30.1° |
| C4 | C3 | C12 | H6 | 92.5° | 150.0° |
| C3 | C12 | C15 | H5 | 120.6° | 120.0° |
| C3 | C12 | C15 | H6 | 120.6° | 120.0° |
| C3 | C12 | C15 | C18 | 164.8° | 172.5° |
| C12 | C3 | C2 | H2 | 9.9° | 0.1° |
| C12 | C3 | C4 | H3 | 9.9° | 0.0° |
| C3 | C12 | H5 | H6 | 118.2° | 120.0° |
| C3 | C12 | C15 | H7 | 74.2° | 52.6° |
| C3 | C12 | C15 | H8 | 43.9° | 67.5° |
| C12 | C15 | C18 | H7 | 120.9° | 120.0° |
| C12 | C15 | C18 | H8 | 120.9° | 120.0° |
| C12 | C15 | C18 | C31 | 95.9° | 97.4° |
| C12 | C15 | C18 | C19 | 33.3° | 142.5° |
| C12 | C15 | C18 | O29 | 149.7° | 22.5° |
| C15 | C12 | H5 | H6 | 118.2° | 120.0° |
| C12 | C15 | H7 | H8 | 117.2° | 120.0° |
| C36 | C31 | C40 | C18 | 121.4° | 120.0° |
| C36 | C31 | C40 | C32 | 117.1° | 119.9° |
| C36 | C31 | C18 | C15 | 78.8° | 166.4° |
| C36 | C31 | C18 | C32 | 119.8° | 120.0° |
| C36 | C31 | C18 | C19 | 55.1° | 73.6° |
| C36 | C31 | C18 | O29 | 170.3° | 46.5° |
| C36 | C31 | C32 | H14 | 180.0° | 60.4° |
| C36 | C31 | C32 | H15 | 60.0° | 59.6° |
| C36 | C31 | C32 | H16 | 60.0° | 179.6° |
| C31 | C36 | H17 | H18 | 120.0° | 120.1° |
| C31 | C36 | H17 | H19 | 120.0° | 119.9° |
| C31 | C36 | H18 | H19 | 120.0° | 120.0° |
| C36 | C31 | C40 | H20 | 180.0° | 175.4° |
| C36 | C31 | C40 | H21 | 60.0° | 55.4° |
| C36 | C31 | C40 | H22 | 60.0° | 64.7° |
| C40 | C31 | C18 | C15 | 40.4° | 73.6° |
| C40 | C31 | C18 | C32 | 121.0° | 120.0° |
| C40 | C31 | C18 | C19 | 174.3° | 46.4° |
| C40 | C31 | C18 | O29 | 70.5° | 166.4° |
| C40 | C31 | C32 | H14 | 63.5° | 179.7° |
| C40 | C31 | C32 | H15 | 176.4° | 60.3° |
| C40 | C31 | C32 | H16 | 56.5° | 59.6° |
| C40 | C31 | C36 | H17 | 180.0° | 54.1° |
| C40 | C31 | C36 | H18 | 60.0° | 65.9° |
| C40 | C31 | C36 | H19 | 60.0° | 174.1° |
| C31 | C40 | H20 | H21 | 120.0° | 120.0° |
| C31 | C40 | H20 | H22 | 120.0° | 119.9° |
| C31 | C40 | H21 | H22 | 120.0° | 120.0° |
| C15 | C18 | C31 | C19 | 133.9° | 120.0° |
| C15 | C18 | C31 | O29 | 110.8° | 119.9° |
| C15 | C18 | C31 | C32 | 161.4° | 46.4° |
| C15 | C18 | C19 | O29 | 112.3° | 120.0° |
| C15 | C18 | C19 | N22 | 46.3° | 174.4° |
| C18 | C15 | C12 | H5 | 44.3° | 67.4° |
| C18 | C15 | C12 | H6 | 74.6° | 52.5° |
| C18 | C15 | H7 | H8 | 117.2° | 120.0° |
| C15 | C18 | C19 | H9 | 74.3° | 54.4° |
| C15 | C18 | C19 | H10 | 166.9° | 65.5° |
| C15 | C18 | O29 | H13 | 180.0° | 60.1° |
| C31 | C18 | C19 | O29 | 114.4° | 120.0° |
| C31 | C18 | C19 | N22 | 179.6° | 65.6° |
| C31 | C18 | C15 | H7 | 25.0° | 142.6° |
| C31 | C18 | C15 | H8 | 143.2° | 22.6° |
| C31 | C18 | C19 | H9 | 59.1° | 174.4° |
| C31 | C18 | C19 | H10 | 59.8° | 54.5° |
| C31 | C18 | O29 | H13 | 58.3° | 180.0° |
| C18 | C31 | C32 | H14 | 58.5° | 59.7° |
| C18 | C31 | C32 | H15 | 61.5° | 179.7° |
| C18 | C31 | C32 | H16 | 178.5° | 60.4° |
| C18 | C31 | C36 | H17 | 58.6° | 65.9° |
| C18 | C31 | C36 | H18 | 61.4° | 174.1° |
| C18 | C31 | C36 | H19 | 178.6° | 54.1° |
| C18 | C31 | C40 | H20 | 58.6° | 64.6° |
| C18 | C31 | C40 | H21 | 178.6° | 175.4° |
| C18 | C31 | C40 | H22 | 61.4° | 55.3° |
| C32 | C31 | C18 | C19 | 64.7° | 166.4° |
| C32 | C31 | C18 | O29 | 50.5° | 73.6° |
| C31 | C32 | H14 | H15 | 120.0° | 120.0° |
| C31 | C32 | H14 | H16 | 120.0° | 120.0° |
| C31 | C32 | H15 | H16 | 120.0° | 120.0° |
| C32 | C31 | C36 | H17 | 62.3° | 174.1° |
| C32 | C31 | C36 | H18 | 177.7° | 54.0° |
| C32 | C31 | C36 | H19 | 57.7° | 66.0° |
| C32 | C31 | C40 | H20 | 62.9° | 55.4° |
| C32 | C31 | C40 | H21 | 57.1° | 64.6° |
| C32 | C31 | C40 | H22 | 177.1° | 175.4° |
| C18 | C19 | N22 | N26 | 115.0° | 98.1° |
| C18 | C19 | N22 | H9 | 120.6° | 120.0° |
| C18 | C19 | N22 | H10 | 120.6° | 120.0° |
| C18 | C19 | N22 | C23 | 61.9° | 82.2° |
| C19 | C18 | C15 | H7 | 154.2° | 22.6° |
| C19 | C18 | C15 | H8 | 87.6° | 97.5° |
| C18 | C19 | H9 | H10 | 118.2° | 120.0° |
| C19 | C18 | O29 | H13 | 56.6° | 60.0° |
| O29 | C18 | C19 | N22 | 65.9° | 54.4° |
| O29 | C18 | C15 | H7 | 89.4° | 97.5° |
| O29 | C18 | C15 | H8 | 28.8° | 142.5° |
| O29 | C18 | C19 | H9 | 173.5° | 65.6° |
| O29 | C18 | C19 | H10 | 54.6° | 174.4° |
| C25 | N26 | N22 | C19 | 176.7° | 179.9° |
| N26 | C25 | N24 | H12 | 180.0° | 179.8° |
| C25 | N26 | N22 | C23 | 0.7° | 0.3° |
| N26 | C25 | N24 | C23 | 0.2° | 0.3° |
| N26 | N22 | C19 | C23 | 176.9° | 179.7° |
| N22 | N26 | C25 | N24 | 0.6° | 0.4° |
| N26 | N22 | C23 | N24 | 0.7° | 0.2° |
| N26 | N22 | C19 | H9 | 5.6° | 141.9° |
| N26 | N22 | C19 | H10 | 124.4° | 21.9° |
| N26 | N22 | C23 | H11 | 179.4° | 179.8° |
| N22 | N26 | C25 | H12 | 179.4° | 179.9° |
| C19 | N22 | C23 | N24 | 176.6° | 179.9° |
| N22 | C19 | H9 | H10 | 118.2° | 120.0° |
| C19 | N22 | C23 | H11 | 3.4° | 0.0° |
| C25 | N24 | C23 | N22 | 0.3° | 0.1° |
| C25 | N24 | C23 | H11 | 179.8° | 180.0° |
| N22 | C23 | N24 | H11 | 180.0° | 179.9° |
| C23 | N22 | C19 | H9 | 177.5° | 37.8° |
| C23 | N22 | C19 | H10 | 58.7° | 157.8° |
| C23 | N24 | C25 | H12 | 179.8° | 180.0° |
| H1 | C1 | C2 | H2 | 1.3° | 0.1° |
| H3 | C4 | C5 | H4 | 1.6° | 0.0° |
| H5 | C12 | C15 | H7 | 165.2° | 172.6° |
| H5 | C12 | C15 | H8 | 76.6° | 52.5° |
| H6 | C12 | C15 | H7 | 46.4° | 67.4° |
| H6 | C12 | C15 | H8 | 164.5° | 172.5° |
| H14 | C32 | H15 | H16 | 120.0° | 120.0° |
| H17 | C36 | H18 | H19 | 120.0° | 120.0° |
| H20 | C40 | H21 | H22 | 120.0° | 120.0° |
