A1BTJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.46Å | |
| N | C1 | sing | 1.35Å | 1.34Å | Aromatic |
| C1 | N1 | doub | 1.30Å | 1.31Å | Aromatic |
| N1 | C2 | sing | 1.34Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C5 | sing | 1.35Å | 1.33Å | |
| C5 | O | doub | 1.22Å | 1.23Å | |
| C6 | C5 | sing | 1.47Å | 1.54Å | |
| C6 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | N4 | sing | 1.28Å | 1.38Å | Aromatic |
| C7 | N4 | sing | 1.46Å | 1.45Å | |
| N4 | C8 | sing | 1.37Å | 1.36Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.37Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C6 | sing | 1.47Å | 1.45Å | Aromatic |
| C8 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| C14 | C2 | doub | 1.35Å | 1.36Å | Aromatic |
| N | C14 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 126.6° | 126.4° |
| C | N | C14 | 126.5° | 126.4° |
| N | C | H | 109.5° | 109.5° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H1 | 109.4° | 109.4° |
| N | C1 | N1 | 112.2° | 108.7° |
| C1 | N | C14 | 106.9° | 107.2° |
| N | C1 | H3 | 123.9° | 125.6° |
| C1 | N1 | C2 | 105.3° | 109.3° |
| N1 | C1 | H3 | 123.9° | 125.7° |
| N1 | C2 | C3 | 121.3° | 126.0° |
| N1 | C2 | C14 | 109.1° | 108.0° |
| C2 | C3 | C4 | 113.6° | 109.5° |
| C3 | C2 | C14 | 129.7° | 126.0° |
| C2 | C3 | H5 | 108.4° | 109.5° |
| C2 | C3 | H4 | 108.4° | 109.5° |
| C3 | C4 | N2 | 112.0° | 109.5° |
| C3 | C4 | H6 | 108.9° | 109.4° |
| C3 | C4 | H7 | 108.9° | 109.4° |
| C4 | C3 | H5 | 108.4° | 109.5° |
| C4 | C3 | H4 | 108.4° | 109.4° |
| C4 | N2 | C5 | 123.3° | 120.0° |
| N2 | C4 | H6 | 108.8° | 109.5° |
| N2 | C4 | H7 | 108.8° | 109.5° |
| C4 | N2 | H8 | 118.3° | 120.0° |
| N2 | C5 | O | 123.1° | 120.0° |
| N2 | C5 | C6 | 115.9° | 120.0° |
| C5 | N2 | H8 | 118.3° | 120.0° |
| O | C5 | C6 | 121.0° | 120.0° |
| C5 | C6 | N3 | 119.3° | 126.8° |
| C5 | C6 | C13 | 129.9° | 126.8° |
| C6 | N3 | N4 | 105.8° | 111.9° |
| N3 | C6 | C13 | 110.7° | 106.4° |
| N3 | N4 | C7 | 120.2° | 124.4° |
| N3 | N4 | C8 | 112.1° | 111.3° |
| C7 | N4 | C8 | 127.7° | 124.4° |
| N4 | C7 | H10 | 109.5° | 109.5° |
| N4 | C7 | H9 | 109.5° | 109.4° |
| N4 | C7 | H11 | 109.5° | 109.5° |
| N4 | C8 | C9 | 131.0° | 134.7° |
| N4 | C8 | C13 | 107.0° | 106.0° |
| C8 | C9 | C10 | 118.6° | 119.7° |
| C9 | C8 | C13 | 121.8° | 119.2° |
| C8 | C9 | H12 | 120.7° | 120.2° |
| C9 | C10 | C11 | 120.4° | 120.7° |
| C9 | C10 | H13 | 119.8° | 119.7° |
| C10 | C9 | H12 | 120.7° | 120.1° |
| C10 | C11 | C12 | 120.8° | 120.5° |
| C11 | C10 | H13 | 119.8° | 119.6° |
| C10 | C11 | H14 | 119.6° | 119.8° |
| C11 | C12 | C13 | 119.6° | 119.7° |
| C11 | C12 | H15 | 120.2° | 120.2° |
| C12 | C11 | H14 | 119.6° | 119.7° |
| C12 | C13 | C6 | 136.6° | 135.5° |
| C12 | C13 | C8 | 118.8° | 120.2° |
| C13 | C12 | H15 | 120.2° | 120.2° |
| C6 | C13 | C8 | 104.4° | 104.4° |
| C2 | C14 | N | 106.5° | 106.8° |
| C2 | C14 | H16 | 126.8° | 126.6° |
| N | C14 | H16 | 126.8° | 126.6° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H10 | C7 | H9 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.4° | 109.5° |
| H9 | C7 | H11 | 109.5° | 109.4° |
| H5 | C3 | H4 | 109.5° | 109.5° |
| H | C | H2 | 109.4° | 109.5° |
| H | C | H1 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C14 | 179.2° | 180.0° |
| C | N | C1 | N1 | 179.4° | 180.0° |
| C | N | C14 | C2 | 179.0° | 180.0° |
| C | N | C1 | H3 | 0.6° | 0.1° |
| C | N | C14 | H16 | 0.9° | 0.0° |
| N | C | H | H2 | 120.0° | 120.0° |
| N | C | H | H1 | 120.0° | 120.0° |
| N | C | H2 | H1 | 120.0° | 120.0° |
| N | C1 | N1 | H3 | 180.0° | 179.9° |
| N | C1 | N1 | C2 | 0.5° | 0.0° |
| C1 | N | C14 | C2 | 0.2° | 0.0° |
| C1 | N | C14 | H16 | 179.8° | 180.0° |
| C1 | N | C | H | 180.0° | 90.0° |
| C1 | N | C | H2 | 60.0° | 150.0° |
| C1 | N | C | H1 | 60.0° | 30.0° |
| C1 | N1 | C2 | C3 | 179.0° | 180.0° |
| C1 | N1 | C2 | C14 | 0.6° | 0.0° |
| N1 | C1 | N | C14 | 0.2° | 0.0° |
| N1 | C2 | C3 | C14 | 179.5° | 180.0° |
| N1 | C2 | C3 | C4 | 68.4° | 55.0° |
| N1 | C2 | C14 | N | 0.5° | 0.0° |
| N1 | C2 | C3 | H5 | 52.2° | 175.0° |
| N1 | C2 | C3 | H4 | 171.0° | 65.0° |
| C2 | N1 | C1 | H3 | 179.5° | 179.9° |
| N1 | C2 | C14 | H16 | 179.5° | 180.0° |
| C2 | C3 | C4 | H5 | 120.6° | 120.1° |
| C2 | C3 | C4 | H4 | 120.6° | 120.0° |
| C2 | C3 | C4 | N2 | 171.4° | 180.0° |
| C3 | C2 | C14 | N | 179.0° | 180.0° |
| C2 | C3 | C4 | H6 | 68.3° | 59.9° |
| C2 | C3 | C4 | H7 | 51.0° | 60.0° |
| C2 | C3 | H5 | H4 | 118.1° | 120.0° |
| C3 | C2 | C14 | H16 | 0.9° | 0.0° |
| C3 | C4 | N2 | H6 | 120.4° | 120.0° |
| C3 | C4 | N2 | H7 | 120.4° | 120.0° |
| C3 | C4 | N2 | C5 | 120.4° | 180.0° |
| C4 | C3 | C2 | C14 | 111.1° | 125.0° |
| C3 | C4 | H6 | H7 | 118.9° | 119.9° |
| C3 | C4 | N2 | H8 | 59.6° | 0.0° |
| C4 | C3 | H5 | H4 | 118.1° | 119.9° |
| C4 | N2 | C5 | H8 | 180.0° | 180.0° |
| C4 | N2 | C5 | O | 3.6° | 0.0° |
| C4 | N2 | C5 | C6 | 174.0° | 180.0° |
| N2 | C4 | H6 | H7 | 118.8° | 120.1° |
| N2 | C4 | C3 | H5 | 50.7° | 59.9° |
| N2 | C4 | C3 | H4 | 68.0° | 60.0° |
| N2 | C5 | O | C6 | 177.5° | 180.0° |
| N2 | C5 | C6 | N3 | 7.4° | 0.0° |
| N2 | C5 | C6 | C13 | 166.9° | 180.0° |
| C5 | N2 | C4 | H6 | 0.0° | 60.0° |
| C5 | N2 | C4 | H7 | 119.2° | 60.0° |
| O | C5 | C6 | N3 | 174.9° | 179.9° |
| O | C5 | C6 | C13 | 10.8° | 0.0° |
| O | C5 | N2 | H8 | 176.4° | 180.0° |
| C5 | C6 | N3 | C13 | 175.3° | 179.9° |
| C5 | C6 | N3 | N4 | 174.2° | 180.0° |
| C5 | C6 | C13 | C12 | 2.4° | 0.1° |
| C5 | C6 | C13 | C8 | 173.6° | 180.0° |
| C6 | C5 | N2 | H8 | 5.9° | 0.0° |
| C6 | N3 | N4 | C7 | 176.6° | 179.9° |
| C6 | N3 | N4 | C8 | 0.9° | 0.0° |
| N3 | C6 | C13 | C12 | 177.1° | 180.0° |
| N3 | C6 | C13 | C8 | 1.0° | 0.0° |
| N3 | N4 | C7 | C8 | 177.1° | 179.9° |
| N3 | N4 | C8 | C9 | 176.0° | 180.0° |
| N4 | N3 | C6 | C13 | 1.2° | 0.0° |
| N3 | N4 | C8 | C13 | 0.2° | 0.0° |
| N3 | N4 | C7 | H10 | 0.0° | 90.0° |
| N3 | N4 | C7 | H9 | 120.0° | 150.0° |
| N3 | N4 | C7 | H11 | 120.0° | 30.1° |
| C7 | N4 | C8 | C9 | 1.2° | 0.1° |
| C7 | N4 | C8 | C13 | 177.1° | 179.9° |
| N4 | C7 | H10 | H9 | 120.0° | 120.0° |
| N4 | C7 | H10 | H11 | 120.0° | 120.1° |
| N4 | C7 | H9 | H11 | 120.0° | 120.0° |
| N4 | C8 | C9 | C13 | 175.3° | 179.9° |
| N4 | C8 | C9 | C10 | 175.2° | 180.0° |
| N4 | C8 | C13 | C12 | 177.3° | 180.0° |
| N4 | C8 | C13 | C6 | 0.5° | 0.0° |
| C8 | N4 | C7 | H10 | 177.1° | 89.9° |
| C8 | N4 | C7 | H9 | 62.9° | 30.1° |
| C8 | N4 | C7 | H11 | 57.1° | 150.0° |
| N4 | C8 | C9 | H12 | 4.8° | 0.0° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.8° | 0.1° |
| C9 | C8 | C13 | C12 | 1.1° | 0.1° |
| C9 | C8 | C13 | C6 | 175.8° | 180.0° |
| C8 | C9 | C10 | H13 | 179.2° | 180.0° |
| C9 | C10 | C11 | H13 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.5° | 0.1° |
| C10 | C9 | C8 | C13 | 0.1° | 0.1° |
| C9 | C10 | C11 | H14 | 179.5° | 179.9° |
| C10 | C11 | C12 | H14 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C10 | C11 | C12 | H15 | 179.4° | 180.0° |
| C11 | C10 | C9 | H12 | 179.2° | 180.0° |
| C11 | C12 | C13 | H15 | 180.0° | 180.0° |
| C11 | C12 | C13 | C6 | 174.2° | 180.0° |
| C11 | C12 | C13 | C8 | 1.4° | 0.0° |
| C12 | C11 | C10 | H13 | 179.5° | 180.0° |
| C12 | C13 | C6 | C8 | 176.0° | 180.0° |
| C13 | C12 | C11 | H14 | 179.4° | 180.0° |
| C6 | C13 | C12 | H15 | 5.8° | 0.0° |
| C8 | C13 | C12 | H15 | 178.6° | 180.0° |
| C13 | C8 | C9 | H12 | 179.9° | 180.0° |
| C2 | C14 | N | H16 | 180.0° | 180.0° |
| C14 | C2 | C3 | H5 | 128.3° | 5.0° |
| C14 | C2 | C3 | H4 | 9.5° | 115.0° |
| C14 | N | C1 | H3 | 179.8° | 179.9° |
| C14 | N | C | H | 0.9° | 90.0° |
| C14 | N | C | H2 | 120.9° | 30.0° |
| C14 | N | C | H1 | 119.1° | 150.0° |
| H6 | C4 | N2 | H8 | 180.0° | 120.0° |
| H6 | C4 | C3 | H5 | 171.1° | 180.0° |
| H6 | C4 | C3 | H4 | 52.3° | 60.0° |
| H7 | C4 | N2 | H8 | 60.7° | 120.0° |
| H7 | C4 | C3 | H5 | 69.6° | 60.1° |
| H7 | C4 | C3 | H4 | 171.6° | 180.0° |
| H10 | C7 | H9 | H11 | 119.9° | 120.0° |
| H13 | C10 | C11 | H14 | 0.5° | 0.0° |
| H13 | C10 | C9 | H12 | 0.8° | 0.1° |
| H15 | C12 | C11 | H14 | 0.6° | 0.0° |
| H | C | H2 | H1 | 120.0° | 120.0° |
