T3Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.35Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| O | C2 | doub | 1.22Å | 1.29Å | |
| C6 | C7 | sing | 1.39Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.48Å | |
| C3 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N | sing | 1.35Å | 1.38Å | |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C7 | N1 | doub | 1.31Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.43Å | |
| N | C1 | sing | 1.46Å | 1.43Å | |
| C1 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.48Å | |
| C9 | C11 | sing | 1.53Å | 1.49Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | 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 | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 121.5° | 118.5° |
| C5 | C4 | C3 | 115.7° | 119.1° |
| C5 | C4 | H1 | 122.1° | 120.5° |
| C4 | C5 | H2 | 119.3° | 120.8° |
| C5 | C6 | C7 | 119.3° | 119.4° |
| C6 | C5 | H2 | 119.3° | 120.7° |
| C5 | C6 | H3 | 120.3° | 120.3° |
| C4 | C3 | C2 | 119.0° | 119.8° |
| C4 | C3 | N1 | 124.6° | 120.5° |
| C3 | C4 | H1 | 122.1° | 120.5° |
| O | C2 | C3 | 122.3° | 120.0° |
| O | C2 | N | 124.1° | 120.0° |
| C6 | C7 | N1 | 123.7° | 120.9° |
| C6 | C7 | C8 | 121.4° | 119.5° |
| C7 | C6 | H3 | 120.4° | 120.3° |
| C2 | C3 | N1 | 116.4° | 119.7° |
| C3 | C2 | N | 113.5° | 120.0° |
| C3 | N1 | C7 | 115.2° | 121.7° |
| C2 | N | C1 | 120.3° | 120.0° |
| C2 | N | H9 | 119.9° | 120.0° |
| C | C1 | N | 111.0° | 109.5° |
| C | C1 | C9 | 115.9° | 109.4° |
| C | C1 | H10 | 107.2° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.4° |
| N1 | C7 | C8 | 114.9° | 119.6° |
| C7 | C8 | H4 | 109.5° | 109.5° |
| C7 | C8 | H5 | 109.4° | 109.5° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| N | C1 | C9 | 106.5° | 109.5° |
| C1 | N | H9 | 119.9° | 120.0° |
| N | C1 | H10 | 108.7° | 109.5° |
| C1 | C9 | C10 | 112.8° | 117.5° |
| C1 | C9 | C11 | 121.5° | 117.5° |
| C9 | C1 | H10 | 107.4° | 109.5° |
| C1 | C9 | H11 | 116.0° | 115.5° |
| C10 | C9 | C11 | 61.5° | 60.0° |
| C9 | C10 | C11 | 59.8° | 60.0° |
| C9 | C10 | H7 | 120.0° | 117.5° |
| C9 | C10 | H8 | 120.0° | 117.5° |
| C10 | C9 | H11 | 116.9° | 117.5° |
| C9 | C11 | C10 | 58.7° | 60.0° |
| C11 | C9 | H11 | 116.6° | 117.5° |
| C9 | C11 | H12 | 120.2° | 117.5° |
| C9 | C11 | H13 | 120.2° | 117.5° |
| C11 | C10 | H7 | 120.0° | 117.5° |
| C11 | C10 | H8 | 120.0° | 117.5° |
| C10 | C11 | H12 | 120.2° | 117.5° |
| C10 | C11 | H13 | 120.2° | 117.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H6 | 109.4° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.4° |
| H7 | C10 | H8 | 109.5° | 115.6° |
| H12 | C11 | H13 | 109.5° | 115.6° |
| H14 | C | H15 | 109.4° | 109.5° |
| H14 | C | H16 | 109.5° | 109.4° |
| H15 | C | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.6° | 0.0° |
| C5 | C4 | C3 | C2 | 178.7° | 180.0° |
| C5 | C4 | C3 | N1 | 2.0° | 0.0° |
| C4 | C5 | C6 | H3 | 179.4° | 180.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | N1 | 0.8° | 0.1° |
| C5 | C6 | C7 | C8 | 178.7° | 179.9° |
| C6 | C5 | C4 | H1 | 179.3° | 179.9° |
| C4 | C3 | C2 | O | 7.9° | 0.0° |
| C4 | C3 | C2 | N1 | 179.4° | 180.0° |
| C4 | C3 | C2 | N | 175.2° | 180.0° |
| C4 | C3 | N1 | C7 | 1.8° | 0.0° |
| C3 | C4 | C5 | H2 | 179.3° | 180.0° |
| O | C2 | C3 | N | 176.9° | 180.0° |
| O | C2 | C3 | N1 | 171.5° | 180.0° |
| O | C2 | N | C1 | 3.8° | 0.0° |
| O | C2 | N | H9 | 176.2° | 180.0° |
| C6 | C7 | N1 | C3 | 0.4° | 0.1° |
| C6 | C7 | N1 | C8 | 178.1° | 179.9° |
| C7 | C6 | C5 | H2 | 179.4° | 180.0° |
| C6 | C7 | C8 | H4 | 178.1° | 90.0° |
| C6 | C7 | C8 | H5 | 58.1° | 150.0° |
| C6 | C7 | C8 | H6 | 61.9° | 30.1° |
| C2 | C3 | N1 | C7 | 178.8° | 180.0° |
| C3 | C2 | N | C1 | 179.3° | 179.9° |
| C2 | C3 | C4 | H1 | 1.4° | 0.0° |
| C3 | C2 | N | H9 | 0.6° | 0.0° |
| N1 | C3 | C2 | N | 5.4° | 0.0° |
| C3 | N1 | C7 | C8 | 177.7° | 179.9° |
| N1 | C3 | C4 | H1 | 178.0° | 179.9° |
| C2 | N | C1 | C | 114.8° | 85.0° |
| C2 | N | C1 | H9 | 180.0° | 180.0° |
| C2 | N | C1 | C9 | 118.2° | 155.0° |
| C2 | N | C1 | H10 | 2.8° | 35.0° |
| C | C1 | N | C9 | 127.0° | 119.9° |
| C | C1 | N | H10 | 117.6° | 120.0° |
| C | C1 | C9 | H10 | 119.8° | 120.0° |
| C | C1 | C9 | C10 | 11.3° | 65.0° |
| C | C1 | C9 | C11 | 58.2° | 3.6° |
| C | C1 | N | H9 | 65.2° | 95.0° |
| C | C1 | C9 | H11 | 149.9° | 149.3° |
| C1 | C | H14 | H15 | 120.0° | 120.1° |
| C1 | C | H14 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H16 | 120.0° | 119.9° |
| N1 | C7 | C6 | H3 | 179.2° | 180.0° |
| N1 | C7 | C8 | H4 | 0.0° | 89.9° |
| N1 | C7 | C8 | H5 | 120.0° | 30.1° |
| N1 | C7 | C8 | H6 | 120.0° | 150.0° |
| C8 | C7 | C6 | H3 | 1.3° | 0.1° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| C7 | C8 | H4 | H6 | 120.0° | 120.0° |
| C7 | C8 | H5 | H6 | 120.0° | 119.9° |
| N | C1 | C9 | H10 | 116.3° | 120.0° |
| N | C1 | C9 | C10 | 135.2° | 175.0° |
| N | C1 | C9 | C11 | 65.7° | 116.3° |
| N | C1 | C9 | H11 | 86.2° | 29.3° |
| N | C1 | C | H14 | 180.0° | 180.0° |
| N | C1 | C | H15 | 60.0° | 59.9° |
| N | C1 | C | H16 | 60.0° | 60.0° |
| C1 | C9 | C10 | C11 | 114.6° | 107.5° |
| C1 | C9 | C10 | H11 | 138.2° | 145.0° |
| C1 | C9 | C11 | H11 | 151.8° | 145.0° |
| C1 | C9 | C10 | H7 | 5.2° | 0.0° |
| C1 | C9 | C10 | H8 | 136.0° | 145.0° |
| C9 | C1 | N | H9 | 61.8° | 24.9° |
| C1 | C9 | C11 | H12 | 150.3° | 0.0° |
| C1 | C9 | C11 | H13 | 8.6° | 145.0° |
| C9 | C1 | C | H14 | 58.4° | 60.0° |
| C9 | C1 | C | H15 | 61.6° | 60.1° |
| C9 | C1 | C | H16 | 178.4° | 180.0° |
| C10 | C9 | C11 | H11 | 107.7° | 107.5° |
| C9 | C10 | C11 | H7 | 109.4° | 107.5° |
| C9 | C10 | C11 | H8 | 109.4° | 107.5° |
| C9 | C10 | H7 | H8 | 144.9° | 145.7° |
| C10 | C9 | C1 | H10 | 108.5° | 55.0° |
| C10 | C9 | C11 | H12 | 109.1° | 107.5° |
| C10 | C9 | C11 | H13 | 109.2° | 107.5° |
| C11 | C9 | C1 | H10 | 178.0° | 123.6° |
| C9 | C11 | H12 | H13 | 145.4° | 145.7° |
| C11 | C10 | H7 | H8 | 144.8° | 145.7° |
| C10 | C11 | H12 | H13 | 145.4° | 145.7° |
| H1 | C4 | C5 | H2 | 0.7° | 0.1° |
| H2 | C5 | C6 | H3 | 0.6° | 0.0° |
| H4 | C8 | H5 | H6 | 120.0° | 120.0° |
| H7 | C10 | C9 | H11 | 143.4° | 145.0° |
| H7 | C10 | C11 | H12 | 141.4° | 0.0° |
| H7 | C10 | C11 | H13 | 0.3° | 145.1° |
| H8 | C10 | C9 | H11 | 2.2° | 0.0° |
| H8 | C10 | C11 | H12 | 0.3° | 145.0° |
| H8 | C10 | C11 | H13 | 141.5° | 0.0° |
| H9 | N | C1 | H10 | 177.2° | 145.0° |
| H10 | C1 | C9 | H11 | 30.1° | 90.7° |
| H10 | C1 | C | H14 | 61.5° | 59.9° |
| H10 | C1 | C | H15 | 178.5° | 179.9° |
| H10 | C1 | C | H16 | 58.5° | 60.0° |
| H11 | C9 | C11 | H12 | 1.4° | 145.0° |
| H11 | C9 | C11 | H13 | 143.2° | 0.0° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
