T7D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | O | doub | 1.21Å | 1.22Å | |
| N | C1 | sing | 1.35Å | 1.35Å | |
| C2 | N | sing | 1.47Å | 1.47Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | N | sing | 1.47Å | 1.47Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C7 | N1 | sing | 1.35Å | 1.35Å | |
| O1 | C7 | doub | 1.22Å | 1.23Å | |
| C7 | C8 | sing | 1.48Å | 1.50Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 119.3° | 120.0° |
| C | C1 | N | 118.6° | 120.0° |
| C1 | C | H | 109.5° | 109.4° |
| C1 | C | H17 | 109.5° | 109.4° |
| C1 | C | H1 | 109.4° | 109.5° |
| O | C1 | N | 122.1° | 120.0° |
| C1 | N | C2 | 122.3° | 120.6° |
| C1 | N | C6 | 124.5° | 120.6° |
| N | C2 | C3 | 110.9° | 108.8° |
| C2 | N | C6 | 113.1° | 118.7° |
| N | C2 | H3 | 109.1° | 109.6° |
| N | C2 | H2 | 109.1° | 109.6° |
| C2 | C3 | C4 | 110.2° | 109.3° |
| C3 | C2 | H3 | 109.1° | 109.6° |
| C3 | C2 | H2 | 109.1° | 109.7° |
| C2 | C3 | H5 | 109.3° | 109.5° |
| C2 | C3 | H4 | 109.3° | 109.5° |
| C3 | C4 | C5 | 109.4° | 109.5° |
| C3 | C4 | N1 | 112.5° | 109.4° |
| C3 | C4 | H6 | 108.0° | 109.5° |
| C4 | C3 | H5 | 109.3° | 109.5° |
| C4 | C3 | H4 | 109.3° | 109.5° |
| C4 | C5 | C6 | 109.8° | 109.3° |
| C5 | C4 | N1 | 110.1° | 109.5° |
| C5 | C4 | H6 | 108.1° | 109.5° |
| C4 | C5 | H8 | 109.4° | 109.5° |
| C4 | C5 | H7 | 109.4° | 109.4° |
| C5 | C6 | N | 109.5° | 108.8° |
| C6 | C5 | H8 | 109.4° | 109.5° |
| C6 | C5 | H7 | 109.4° | 109.5° |
| C5 | C6 | H10 | 109.5° | 109.6° |
| C5 | C6 | H9 | 109.5° | 109.5° |
| N | C6 | H10 | 109.5° | 109.6° |
| N | C6 | H9 | 109.5° | 109.6° |
| C4 | N1 | C7 | 121.7° | 120.0° |
| C4 | N1 | H11 | 119.2° | 120.0° |
| N1 | C4 | H6 | 108.7° | 109.4° |
| N1 | C7 | O1 | 121.5° | 120.0° |
| N1 | C7 | C8 | 118.3° | 120.0° |
| C7 | N1 | H11 | 119.1° | 120.0° |
| O1 | C7 | C8 | 120.2° | 120.0° |
| C7 | C8 | C9 | 117.5° | 120.2° |
| C7 | C8 | C13 | 123.9° | 120.1° |
| C8 | C9 | C10 | 120.6° | 119.9° |
| C9 | C8 | C13 | 118.6° | 119.7° |
| C8 | C9 | H12 | 119.7° | 120.0° |
| C9 | C10 | C11 | 120.2° | 120.2° |
| C9 | C10 | H13 | 119.9° | 119.9° |
| C10 | C9 | H12 | 119.7° | 120.1° |
| C10 | C11 | C12 | 119.8° | 120.3° |
| C11 | C10 | H13 | 119.9° | 119.9° |
| C10 | C11 | H14 | 120.1° | 119.9° |
| C11 | C12 | C13 | 120.5° | 120.2° |
| C12 | C11 | H14 | 120.1° | 119.8° |
| C11 | C12 | H15 | 119.8° | 119.9° |
| C12 | C13 | C8 | 120.3° | 119.9° |
| C12 | C13 | H16 | 119.9° | 120.1° |
| C13 | C12 | H15 | 119.7° | 119.9° |
| C8 | C13 | H16 | 119.8° | 120.1° |
| H8 | C5 | H7 | 109.5° | 109.5° |
| H10 | C6 | H9 | 109.5° | 109.7° |
| H | C | H17 | 109.5° | 109.5° |
| H | C | H1 | 109.5° | 109.5° |
| H17 | C | H1 | 109.5° | 109.5° |
| H3 | C2 | H2 | 109.5° | 109.6° |
| H5 | C3 | H4 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | N | 179.4° | 180.0° |
| C | C1 | N | C2 | 172.7° | 5.6° |
| C | C1 | N | C6 | 6.9° | 174.4° |
| C1 | C | H | H17 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C1 | C | H17 | H1 | 120.0° | 120.0° |
| O | C1 | N | C2 | 6.7° | 174.4° |
| O | C1 | N | C6 | 173.7° | 5.6° |
| O | C1 | C | H | 0.0° | 175.1° |
| O | C1 | C | H17 | 120.0° | 55.1° |
| O | C1 | C | H1 | 120.0° | 64.9° |
| C1 | N | C2 | C6 | 179.6° | 179.9° |
| C1 | N | C2 | C3 | 123.0° | 126.4° |
| C1 | N | C6 | C5 | 121.0° | 126.4° |
| C1 | N | C6 | H10 | 1.0° | 6.7° |
| C1 | N | C6 | H9 | 119.0° | 113.8° |
| N | C1 | C | H | 179.4° | 4.9° |
| N | C1 | C | H17 | 59.4° | 124.9° |
| N | C1 | C | H1 | 60.6° | 115.1° |
| C1 | N | C2 | H3 | 2.8° | 6.6° |
| C1 | N | C2 | H2 | 116.8° | 113.6° |
| N | C2 | C3 | H3 | 120.2° | 119.8° |
| N | C2 | C3 | H2 | 120.2° | 119.9° |
| N | C2 | C3 | C4 | 54.8° | 54.7° |
| C2 | N | C6 | C5 | 58.6° | 53.6° |
| C2 | N | C6 | H10 | 178.6° | 173.4° |
| C2 | N | C6 | H9 | 61.4° | 66.1° |
| N | C2 | H3 | H2 | 119.4° | 120.3° |
| N | C2 | C3 | H5 | 65.4° | 174.6° |
| N | C2 | C3 | H4 | 174.9° | 65.3° |
| C2 | C3 | C4 | H5 | 120.1° | 119.9° |
| C2 | C3 | C4 | H4 | 120.1° | 119.9° |
| C2 | C3 | C4 | C5 | 56.5° | 61.4° |
| C3 | C2 | N | C6 | 56.6° | 53.6° |
| C2 | C3 | C4 | N1 | 179.2° | 178.6° |
| C2 | C3 | C4 | H6 | 60.9° | 58.7° |
| C3 | C2 | H3 | H2 | 119.4° | 120.4° |
| C2 | C3 | H5 | H4 | 119.6° | 120.1° |
| C3 | C4 | C5 | N1 | 124.1° | 120.0° |
| C3 | C4 | C5 | H6 | 117.3° | 120.1° |
| C3 | C4 | C5 | C6 | 58.9° | 61.4° |
| C3 | C4 | N1 | H6 | 119.6° | 120.0° |
| C3 | C4 | N1 | C7 | 159.7° | 155.3° |
| C3 | C4 | N1 | H11 | 20.3° | 25.0° |
| C3 | C4 | C5 | H8 | 61.1° | 58.6° |
| C3 | C4 | C5 | H7 | 179.0° | 178.6° |
| C4 | C3 | C2 | H3 | 175.0° | 174.4° |
| C4 | C3 | C2 | H2 | 65.4° | 65.2° |
| C4 | C3 | H5 | H4 | 119.6° | 120.2° |
| C4 | C5 | C6 | H8 | 120.1° | 120.0° |
| C4 | C5 | C6 | H7 | 120.0° | 119.9° |
| C4 | C5 | C6 | N | 59.2° | 54.6° |
| C5 | C4 | N1 | H6 | 118.2° | 120.0° |
| C5 | C4 | N1 | C7 | 78.0° | 84.7° |
| C5 | C4 | N1 | H11 | 102.0° | 95.0° |
| C4 | C5 | H8 | H7 | 119.9° | 120.0° |
| C4 | C5 | C6 | H10 | 179.2° | 174.4° |
| C4 | C5 | C6 | H9 | 60.8° | 65.1° |
| C5 | C4 | C3 | H5 | 63.7° | 178.7° |
| C5 | C4 | C3 | H4 | 176.6° | 58.5° |
| C5 | C6 | N | H10 | 120.0° | 119.8° |
| C5 | C6 | N | H9 | 120.0° | 119.7° |
| C6 | C5 | C4 | N1 | 177.0° | 178.6° |
| C6 | C5 | C4 | H6 | 58.4° | 58.7° |
| C6 | C5 | H8 | H7 | 119.9° | 120.1° |
| C5 | C6 | H10 | H9 | 120.0° | 120.3° |
| N | C6 | C5 | H8 | 60.9° | 65.3° |
| N | C6 | C5 | H7 | 179.2° | 174.5° |
| N | C6 | H10 | H9 | 120.0° | 120.4° |
| C6 | N | C2 | H3 | 176.8° | 173.4° |
| C6 | N | C2 | H2 | 63.6° | 66.3° |
| C4 | N1 | C7 | H11 | 180.0° | 179.7° |
| C4 | N1 | C7 | O1 | 30.3° | 0.1° |
| C4 | N1 | C7 | C8 | 146.8° | 180.0° |
| N1 | C4 | C5 | H8 | 63.0° | 61.4° |
| N1 | C4 | C5 | H7 | 56.9° | 58.7° |
| N1 | C4 | C3 | H5 | 59.0° | 58.7° |
| N1 | C4 | C3 | H4 | 60.7° | 61.5° |
| N1 | C7 | O1 | C8 | 177.1° | 179.9° |
| N1 | C7 | C8 | C9 | 166.3° | 180.0° |
| N1 | C7 | C8 | C13 | 14.9° | 0.2° |
| C7 | N1 | C4 | H6 | 40.2° | 35.3° |
| O1 | C7 | C8 | C9 | 16.5° | 0.1° |
| O1 | C7 | C8 | C13 | 162.3° | 179.7° |
| O1 | C7 | N1 | H11 | 149.7° | 179.7° |
| C7 | C8 | C9 | C13 | 178.9° | 179.8° |
| C7 | C8 | C9 | C10 | 179.6° | 180.0° |
| C7 | C8 | C13 | C12 | 179.6° | 180.0° |
| C8 | C7 | N1 | H11 | 33.2° | 0.4° |
| C7 | C8 | C13 | H16 | 0.4° | 0.0° |
| C7 | C8 | C9 | H12 | 0.4° | 0.1° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.3° | 0.1° |
| C9 | C8 | C13 | C12 | 0.8° | 0.2° |
| C8 | C9 | C10 | H13 | 179.7° | 180.0° |
| C9 | C8 | C13 | H16 | 179.2° | 179.8° |
| C9 | C10 | C11 | H13 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.3° |
| C10 | C9 | C8 | C13 | 0.7° | 0.2° |
| C9 | C10 | C11 | H14 | 180.0° | 179.9° |
| C10 | C11 | C12 | H14 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 0.0° | 0.3° |
| C10 | C11 | C12 | H15 | 180.0° | 179.8° |
| C11 | C10 | C9 | H12 | 179.7° | 180.0° |
| C11 | C12 | C13 | H15 | 180.0° | 179.9° |
| C11 | C12 | C13 | C8 | 0.4° | 0.0° |
| C12 | C11 | C10 | H13 | 179.9° | 179.7° |
| C11 | C12 | C13 | H16 | 179.6° | 180.0° |
| C12 | C13 | C8 | H16 | 180.0° | 180.0° |
| C13 | C12 | C11 | H14 | 180.0° | 179.9° |
| C8 | C13 | C12 | H15 | 179.6° | 179.9° |
| C13 | C8 | C9 | H12 | 179.3° | 179.7° |
| H11 | N1 | C4 | H6 | 139.8° | 145.0° |
| H6 | C4 | C5 | H8 | 178.4° | 178.7° |
| H6 | C4 | C5 | H7 | 61.7° | 61.3° |
| H6 | C4 | C3 | H5 | 179.0° | 61.3° |
| H6 | C4 | C3 | H4 | 59.3° | 178.6° |
| H8 | C5 | C6 | H10 | 59.1° | 54.5° |
| H8 | C5 | C6 | H9 | 179.1° | 174.9° |
| H7 | C5 | C6 | H10 | 60.8° | 65.7° |
| H7 | C5 | C6 | H9 | 59.2° | 54.8° |
| H13 | C10 | C11 | H14 | 0.1° | 0.0° |
| H13 | C10 | C9 | H12 | 0.3° | 0.1° |
| H16 | C13 | C12 | H15 | 0.4° | 0.1° |
| H | C | H17 | H1 | 120.0° | 120.1° |
| H14 | C11 | C12 | H15 | 0.0° | 0.0° |
| H3 | C2 | C3 | H5 | 54.8° | 65.6° |
| H3 | C2 | C3 | H4 | 64.9° | 54.5° |
| H2 | C2 | C3 | H5 | 174.4° | 54.7° |
| H2 | C2 | C3 | H4 | 54.7° | 174.8° |
