A1BTC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O1 | C8 | doub | 1.21Å | 1.21Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C11 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N2 | C12 | sing | 1.35Å | 1.32Å | |
| C12 | O2 | doub | 1.21Å | 1.24Å | |
| C13 | C11 | sing | 1.53Å | 1.52Å | |
| N | C13 | sing | 1.47Å | 1.47Å | |
| N1 | H14 | sing | 1.01Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.3° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 125.1° | 120.1° |
| O | C1 | C6 | 114.3° | 120.0° |
| C1 | C2 | C3 | 119.8° | 119.9° |
| C2 | C1 | C6 | 120.6° | 119.9° |
| C1 | C2 | H4 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H5 | 119.9° | 119.9° |
| C3 | C2 | H4 | 120.1° | 120.1° |
| C3 | C4 | C5 | 119.8° | 120.1° |
| C3 | C4 | H6 | 120.1° | 119.9° |
| C4 | C3 | H5 | 119.9° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.1° |
| C5 | C4 | H6 | 120.0° | 119.9° |
| C4 | C5 | H7 | 119.5° | 120.0° |
| C5 | C6 | C1 | 118.5° | 119.9° |
| C5 | C6 | C7 | 121.8° | 120.0° |
| C6 | C5 | H7 | 119.5° | 120.0° |
| C1 | C6 | C7 | 119.2° | 120.0° |
| C6 | C7 | C8 | 113.1° | 109.5° |
| C6 | C7 | H8 | 108.5° | 109.5° |
| C6 | C7 | H9 | 108.5° | 109.5° |
| C7 | C8 | O1 | 121.9° | 120.0° |
| C7 | C8 | N | 116.0° | 120.0° |
| C8 | C7 | H8 | 108.5° | 109.4° |
| C8 | C7 | H9 | 108.6° | 109.5° |
| O1 | C8 | N | 121.9° | 119.9° |
| C8 | N | C9 | 123.9° | 120.8° |
| C8 | N | C13 | 120.9° | 120.9° |
| N | C9 | C10 | 110.0° | 108.5° |
| C9 | N | C13 | 115.2° | 118.2° |
| N | C9 | H10 | 109.4° | 109.6° |
| N | C9 | H11 | 109.3° | 109.8° |
| C9 | C10 | N1 | 111.1° | 109.3° |
| C9 | C10 | H12 | 109.1° | 109.5° |
| C9 | C10 | H13 | 109.1° | 109.5° |
| C10 | C9 | H10 | 109.3° | 109.7° |
| C10 | C9 | H11 | 109.3° | 109.7° |
| C10 | N1 | C11 | 110.6° | 111.2° |
| C10 | N1 | H14 | 109.2° | 111.0° |
| N1 | C10 | H12 | 109.0° | 109.5° |
| N1 | C10 | H13 | 109.1° | 109.5° |
| N1 | C11 | C12 | 112.7° | 109.5° |
| N1 | C11 | C13 | 111.0° | 109.4° |
| C11 | N1 | H14 | 109.2° | 111.0° |
| N1 | C11 | H | 107.3° | 109.5° |
| C11 | C12 | N2 | 116.4° | 120.0° |
| C11 | C12 | O2 | 120.0° | 120.0° |
| C12 | C11 | C13 | 112.0° | 109.5° |
| C12 | C11 | H | 106.7° | 109.5° |
| N2 | C12 | O2 | 123.6° | 120.0° |
| C12 | N2 | H16 | 120.0° | 120.0° |
| C12 | N2 | H15 | 120.0° | 120.0° |
| C11 | C13 | N | 109.0° | 108.5° |
| C11 | C13 | H17 | 109.6° | 109.6° |
| C11 | C13 | H18 | 109.6° | 109.7° |
| C13 | C11 | H | 106.7° | 109.5° |
| N | C13 | H17 | 109.6° | 109.6° |
| N | C13 | H18 | 109.6° | 109.8° |
| H8 | C7 | H9 | 109.5° | 109.4° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.4° | 109.7° |
| H16 | N2 | H15 | 120.0° | 119.9° |
| H10 | C9 | H11 | 109.5° | 109.6° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 7.2° | 0.0° |
| C | O | C1 | C6 | 172.3° | 179.7° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 179.4° | 179.7° |
| O | C1 | C2 | C3 | 178.8° | 180.0° |
| O | C1 | C6 | C5 | 179.8° | 179.7° |
| O | C1 | C6 | C7 | 8.5° | 0.3° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 180.0° |
| O | C1 | C2 | H4 | 1.2° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.2° | 0.6° |
| C2 | C1 | C6 | C5 | 0.8° | 0.0° |
| C2 | C1 | C6 | C7 | 171.0° | 180.0° |
| C1 | C2 | C3 | H5 | 178.8° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.4° | 0.6° |
| C3 | C2 | C1 | C6 | 0.6° | 0.3° |
| C2 | C3 | C4 | H6 | 179.6° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.0° | 0.3° |
| C3 | C4 | C5 | H7 | 179.0° | 179.7° |
| C4 | C3 | C2 | H4 | 178.8° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.6° | 0.0° |
| C4 | C5 | C6 | C7 | 169.9° | 180.0° |
| C5 | C4 | C3 | H5 | 179.6° | 180.0° |
| C5 | C6 | C1 | C7 | 171.7° | 179.9° |
| C5 | C6 | C7 | C8 | 104.0° | 95.0° |
| C6 | C5 | C4 | H6 | 179.0° | 180.0° |
| C5 | C6 | C7 | H8 | 16.5° | 25.0° |
| C5 | C6 | C7 | H9 | 135.5° | 145.0° |
| C1 | C6 | C7 | C8 | 84.6° | 85.1° |
| C1 | C6 | C5 | H7 | 178.4° | 180.0° |
| C1 | C6 | C7 | H8 | 154.9° | 154.9° |
| C1 | C6 | C7 | H9 | 36.0° | 35.0° |
| C6 | C1 | C2 | H4 | 179.4° | 180.0° |
| C6 | C7 | C8 | H8 | 120.5° | 120.0° |
| C6 | C7 | C8 | H9 | 120.5° | 120.1° |
| C6 | C7 | C8 | O1 | 3.1° | 0.0° |
| C6 | C7 | C8 | N | 177.6° | 180.0° |
| C7 | C6 | C5 | H7 | 10.1° | 0.0° |
| C6 | C7 | H8 | H9 | 118.3° | 120.1° |
| C7 | C8 | O1 | N | 174.2° | 180.0° |
| C7 | C8 | N | C9 | 7.2° | 0.0° |
| C7 | C8 | N | C13 | 175.6° | 180.0° |
| C8 | C7 | H8 | H9 | 118.4° | 119.9° |
| O1 | C8 | N | C9 | 167.3° | 180.0° |
| O1 | C8 | N | C13 | 9.9° | 0.1° |
| O1 | C8 | C7 | H8 | 117.4° | 120.1° |
| O1 | C8 | C7 | H9 | 123.6° | 120.0° |
| C8 | N | C9 | C13 | 177.4° | 180.0° |
| C8 | N | C9 | C10 | 129.5° | 128.9° |
| C8 | N | C13 | C11 | 129.0° | 128.9° |
| N | C8 | C7 | H8 | 57.1° | 60.0° |
| N | C8 | C7 | H9 | 61.8° | 59.9° |
| C8 | N | C13 | H17 | 111.0° | 111.5° |
| C8 | N | C13 | H18 | 9.1° | 9.0° |
| C8 | N | C9 | H10 | 110.4° | 9.1° |
| C8 | N | C9 | H11 | 9.4° | 111.3° |
| N | C9 | C10 | H10 | 120.1° | 119.7° |
| N | C9 | C10 | H11 | 120.1° | 119.9° |
| N | C9 | C10 | N1 | 54.0° | 53.8° |
| C9 | N | C13 | C11 | 53.6° | 51.2° |
| N | C9 | C10 | H12 | 174.2° | 66.2° |
| N | C9 | C10 | H13 | 66.3° | 173.8° |
| C9 | N | C13 | H17 | 66.4° | 68.5° |
| C9 | N | C13 | H18 | 173.5° | 171.0° |
| N | C9 | H10 | H11 | 119.7° | 120.5° |
| C9 | C10 | N1 | H12 | 120.2° | 120.0° |
| C9 | C10 | N1 | H13 | 120.2° | 120.0° |
| C9 | C10 | N1 | C11 | 58.2° | 63.1° |
| C10 | C9 | N | C13 | 53.2° | 51.2° |
| C9 | C10 | N1 | H14 | 62.0° | 61.0° |
| C9 | C10 | H12 | H13 | 119.3° | 120.1° |
| C10 | C9 | H10 | H11 | 119.7° | 120.4° |
| C10 | N1 | C11 | H14 | 120.1° | 124.2° |
| C10 | N1 | C11 | C12 | 174.3° | 176.9° |
| C10 | N1 | C11 | C13 | 59.1° | 63.2° |
| N1 | C10 | H12 | H13 | 119.3° | 120.1° |
| C10 | N1 | C11 | H | 57.1° | 56.9° |
| N1 | C10 | C9 | H10 | 66.2° | 173.5° |
| N1 | C10 | C9 | H11 | 174.0° | 66.1° |
| N1 | C11 | C12 | C13 | 126.0° | 119.9° |
| N1 | C11 | C12 | H | 117.5° | 120.1° |
| N1 | C11 | C12 | N2 | 113.7° | 160.1° |
| N1 | C11 | C12 | O2 | 65.8° | 20.0° |
| N1 | C11 | C13 | H | 116.6° | 120.0° |
| N1 | C11 | C13 | N | 55.2° | 53.9° |
| C11 | N1 | C10 | H12 | 178.4° | 56.8° |
| C11 | N1 | C10 | H13 | 62.0° | 176.9° |
| N1 | C11 | C13 | H17 | 64.8° | 65.8° |
| N1 | C11 | C13 | H18 | 175.1° | 173.7° |
| C11 | C12 | N2 | O2 | 179.6° | 179.9° |
| C12 | C11 | C13 | H | 116.5° | 120.0° |
| C12 | C11 | C13 | N | 177.9° | 173.8° |
| C12 | C11 | N1 | H14 | 65.6° | 58.9° |
| C12 | C11 | C13 | H17 | 62.2° | 54.1° |
| C12 | C11 | C13 | H18 | 57.9° | 66.3° |
| C11 | C12 | N2 | H16 | 179.5° | 180.0° |
| C11 | C12 | N2 | H15 | 0.5° | 0.1° |
| N2 | C12 | C11 | C13 | 120.2° | 80.1° |
| C12 | N2 | H16 | H15 | 180.0° | 180.0° |
| N2 | C12 | C11 | H | 3.7° | 40.0° |
| O2 | C12 | C11 | C13 | 60.2° | 99.9° |
| O2 | C12 | N2 | H16 | 0.0° | 0.0° |
| O2 | C12 | N2 | H15 | 180.0° | 180.0° |
| O2 | C12 | C11 | H | 176.7° | 140.1° |
| C11 | C13 | N | H17 | 120.0° | 119.7° |
| C11 | C13 | N | H18 | 119.9° | 119.8° |
| C13 | C11 | N1 | H14 | 61.0° | 61.0° |
| C11 | C13 | H17 | H18 | 120.2° | 120.5° |
| N | C13 | H17 | H18 | 120.2° | 120.6° |
| N | C13 | C11 | H | 61.4° | 66.2° |
| C13 | N | C9 | H10 | 66.9° | 170.9° |
| C13 | N | C9 | H11 | 173.3° | 68.7° |
| H14 | N1 | C10 | H12 | 58.3° | 179.0° |
| H14 | N1 | C10 | H13 | 177.8° | 58.9° |
| H14 | N1 | C11 | H | 177.3° | 178.9° |
| H6 | C4 | C5 | H7 | 1.0° | 0.0° |
| H6 | C4 | C3 | H5 | 0.4° | 0.3° |
| H12 | C10 | C9 | H10 | 54.0° | 53.6° |
| H12 | C10 | C9 | H11 | 65.8° | 173.9° |
| H13 | C10 | C9 | H10 | 173.6° | 66.5° |
| H13 | C10 | C9 | H11 | 53.8° | 53.9° |
| H17 | C13 | C11 | H | 178.7° | 174.2° |
| H18 | C13 | C11 | H | 58.6° | 53.7° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 1.2° | 0.3° |
