A1BTF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | N | sing | 1.40Å | 1.42Å | |
| N | C7 | sing | 1.35Å | 1.36Å | |
| O | C7 | doub | 1.22Å | 1.23Å | |
| C7 | C8 | sing | 1.48Å | 1.50Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.50Å | |
| N1 | C14 | sing | 1.35Å | 1.33Å | |
| C14 | O1 | doub | 1.22Å | 1.26Å | |
| C15 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 119.8° | 120.1° |
| C | C1 | C6 | 122.5° | 120.0° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.4° |
| C1 | C2 | C3 | 121.5° | 120.1° |
| C2 | C1 | C6 | 117.7° | 120.0° |
| C1 | C2 | H3 | 119.3° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.2° |
| C2 | C3 | H4 | 119.9° | 119.9° |
| C3 | C2 | H3 | 119.3° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C3 | C4 | H5 | 119.9° | 120.0° |
| C4 | C3 | H4 | 119.9° | 119.9° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C5 | C4 | H5 | 119.9° | 120.0° |
| C4 | C5 | H6 | 120.1° | 120.0° |
| C5 | C6 | C1 | 120.6° | 119.8° |
| C5 | C6 | N | 119.0° | 120.1° |
| C6 | C5 | H6 | 120.1° | 120.1° |
| C1 | C6 | N | 120.3° | 120.1° |
| C6 | N | C7 | 126.0° | 120.0° |
| C6 | N | H7 | 117.0° | 120.1° |
| N | C7 | O | 122.6° | 120.0° |
| N | C7 | C8 | 116.6° | 120.0° |
| C7 | N | H7 | 117.0° | 119.9° |
| O | C7 | C8 | 120.8° | 120.0° |
| C7 | C8 | C9 | 118.6° | 120.1° |
| C7 | C8 | C15 | 122.7° | 120.1° |
| C8 | C9 | C10 | 120.5° | 120.2° |
| C9 | C8 | C15 | 118.8° | 119.8° |
| C8 | C9 | H8 | 119.8° | 119.9° |
| C9 | C10 | C11 | 122.0° | 120.2° |
| C9 | C10 | H9 | 119.0° | 119.9° |
| C10 | C9 | H8 | 119.8° | 119.9° |
| C10 | C11 | C12 | 119.5° | 119.9° |
| C10 | C11 | C13 | 117.9° | 120.2° |
| C11 | C10 | H9 | 119.0° | 119.9° |
| C12 | C11 | C13 | 122.6° | 119.9° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H11 | 109.5° | 109.5° |
| C11 | C12 | H10 | 109.5° | 109.4° |
| C11 | C13 | C14 | 120.4° | 120.1° |
| C11 | C13 | C15 | 119.7° | 119.9° |
| C13 | C14 | N1 | 118.5° | 120.0° |
| C13 | C14 | O1 | 119.7° | 120.0° |
| C14 | C13 | C15 | 119.8° | 120.0° |
| N1 | C14 | O1 | 121.9° | 120.0° |
| C14 | N1 | H14 | 120.0° | 120.1° |
| C14 | N1 | H13 | 120.0° | 120.0° |
| C13 | C15 | C8 | 121.1° | 119.7° |
| C13 | C15 | H15 | 119.4° | 120.2° |
| C8 | C15 | H15 | 119.4° | 120.1° |
| H14 | N1 | H13 | 120.0° | 120.0° |
| H12 | C12 | H11 | 109.5° | 109.5° |
| H12 | C12 | H10 | 109.4° | 109.4° |
| H11 | C12 | H10 | 109.5° | 109.5° |
| H1 | C | H2 | 109.4° | 109.5° |
| H1 | C | H | 109.4° | 109.5° |
| H2 | C | H | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C6 | 179.7° | 179.7° |
| C | C1 | C2 | C3 | 178.8° | 180.0° |
| C | C1 | C6 | C5 | 179.1° | 179.7° |
| C | C1 | C6 | N | 4.5° | 0.3° |
| C1 | C | H1 | H2 | 120.0° | 120.1° |
| C1 | C | H1 | H | 120.0° | 119.9° |
| C1 | C | H2 | H | 120.0° | 119.9° |
| C | C1 | C2 | H3 | 1.2° | 0.4° |
| C1 | C2 | C3 | H3 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 0.7° | 0.6° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C2 | C1 | C6 | N | 175.8° | 180.0° |
| C2 | C1 | C | H1 | 90.1° | 89.9° |
| C2 | C1 | C | H2 | 149.9° | 150.0° |
| C2 | C1 | C | H | 29.9° | 30.1° |
| C1 | C2 | C3 | H4 | 179.3° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.3° | 0.6° |
| C3 | C2 | C1 | C6 | 0.9° | 0.3° |
| C2 | C3 | C4 | H5 | 179.7° | 179.7° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C4 | C3 | C2 | H3 | 179.3° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C4 | C5 | C6 | N | 176.3° | 180.0° |
| C5 | C4 | C3 | H4 | 179.7° | 180.0° |
| C5 | C6 | C1 | N | 176.4° | 180.0° |
| C5 | C6 | N | C7 | 97.1° | 19.8° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C6 | N | H7 | 82.9° | 160.2° |
| C1 | C6 | N | C7 | 86.5° | 160.3° |
| C1 | C6 | C5 | H6 | 179.8° | 180.0° |
| C1 | C6 | N | H7 | 93.5° | 19.7° |
| C6 | C1 | C | H1 | 90.2° | 89.7° |
| C6 | C1 | C | H2 | 29.8° | 30.3° |
| C6 | C1 | C | H | 149.8° | 150.3° |
| C6 | C1 | C2 | H3 | 179.1° | 180.0° |
| C6 | N | C7 | H7 | 180.0° | 180.0° |
| C6 | N | C7 | O | 6.2° | 5.0° |
| C6 | N | C7 | C8 | 171.3° | 175.0° |
| N | C6 | C5 | H6 | 3.7° | 0.0° |
| N | C7 | O | C8 | 177.4° | 180.0° |
| N | C7 | C8 | C9 | 149.7° | 0.0° |
| N | C7 | C8 | C15 | 28.9° | 179.7° |
| O | C7 | C8 | C9 | 27.8° | 180.0° |
| O | C7 | C8 | C15 | 153.6° | 0.3° |
| O | C7 | N | H7 | 173.8° | 175.0° |
| C7 | C8 | C9 | C15 | 178.7° | 179.7° |
| C7 | C8 | C9 | C10 | 179.0° | 180.0° |
| C7 | C8 | C15 | C13 | 178.1° | 180.0° |
| C7 | C8 | C15 | H15 | 1.9° | 0.1° |
| C7 | C8 | C9 | H8 | 1.0° | 0.0° |
| C8 | C7 | N | H7 | 8.7° | 5.1° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C9 | C8 | C15 | C13 | 0.5° | 0.3° |
| C8 | C9 | C10 | H9 | 179.8° | 179.7° |
| C9 | C8 | C15 | H15 | 179.5° | 179.8° |
| C9 | C10 | C11 | H9 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 178.6° | 179.7° |
| C9 | C10 | C11 | C13 | 0.8° | 0.3° |
| C10 | C9 | C8 | C15 | 0.3° | 0.3° |
| C10 | C11 | C12 | C13 | 179.4° | 180.0° |
| C10 | C11 | C13 | C14 | 175.2° | 179.8° |
| C10 | C11 | C13 | C15 | 1.7° | 0.3° |
| C10 | C11 | C12 | H12 | 89.7° | 97.2° |
| C10 | C11 | C12 | H11 | 150.3° | 142.8° |
| C10 | C11 | C12 | H10 | 30.3° | 22.8° |
| C11 | C10 | C9 | H8 | 179.8° | 180.0° |
| C12 | C11 | C13 | C14 | 5.4° | 0.2° |
| C12 | C11 | C13 | C15 | 177.7° | 179.7° |
| C12 | C11 | C10 | H9 | 1.4° | 0.0° |
| C11 | C12 | H12 | H11 | 120.0° | 120.0° |
| C11 | C12 | H12 | H10 | 120.0° | 119.9° |
| C11 | C12 | H11 | H10 | 120.0° | 120.0° |
| C11 | C13 | C14 | C15 | 176.9° | 180.0° |
| C11 | C13 | C14 | N1 | 134.2° | 172.7° |
| C11 | C13 | C14 | O1 | 47.3° | 7.2° |
| C11 | C13 | C15 | C8 | 1.5° | 0.0° |
| C13 | C11 | C10 | H9 | 179.2° | 180.0° |
| C11 | C13 | C15 | H15 | 178.5° | 180.0° |
| C13 | C11 | C12 | H12 | 89.7° | 82.8° |
| C13 | C11 | C12 | H11 | 30.3° | 37.2° |
| C13 | C11 | C12 | H10 | 150.4° | 157.2° |
| C13 | C14 | N1 | O1 | 178.5° | 179.9° |
| C14 | C13 | C15 | C8 | 175.4° | 180.0° |
| C13 | C14 | N1 | H14 | 178.5° | 0.0° |
| C13 | C14 | N1 | H13 | 1.5° | 179.7° |
| C14 | C13 | C15 | H15 | 4.6° | 0.0° |
| N1 | C14 | C13 | C15 | 49.0° | 7.4° |
| C14 | N1 | H14 | H13 | 180.0° | 179.7° |
| O1 | C14 | C13 | C15 | 129.5° | 172.7° |
| O1 | C14 | N1 | H14 | 0.0° | 180.0° |
| O1 | C14 | N1 | H13 | 180.0° | 0.2° |
| C13 | C15 | C8 | H15 | 180.0° | 180.0° |
| C15 | C8 | C9 | H8 | 179.7° | 179.7° |
| H5 | C4 | C5 | H6 | 0.0° | 0.1° |
| H5 | C4 | C3 | H4 | 0.3° | 0.3° |
| H9 | C10 | C9 | H8 | 0.2° | 0.3° |
| H12 | C12 | H11 | H10 | 119.9° | 120.0° |
| H1 | C | H2 | H | 119.9° | 120.0° |
| H4 | C3 | C2 | H3 | 0.7° | 0.3° |
