A1JCT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.38Å | 1.33Å | |
| C | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C1 | sing | 1.31Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | N2 | sing | 1.47Å | 1.46Å | |
| C3 | N2 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.56Å | |
| O | C4 | sing | 1.43Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C4 | sing | 1.53Å | 1.53Å | |
| C10 | C8 | sing | 1.53Å | 1.49Å | |
| F | C10 | sing | 1.40Å | 1.36Å | |
| F1 | C10 | sing | 1.40Å | 1.35Å | |
| F2 | C10 | sing | 1.40Å | 1.34Å | |
| N2 | C11 | sing | 1.35Å | 1.35Å | |
| O1 | C11 | doub | 1.22Å | 1.21Å | |
| C11 | C12 | sing | 1.47Å | 1.48Å | |
| C1 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| N3 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| C | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| F3 | C14 | sing | 1.40Å | 1.29Å | |
| F4 | C14 | sing | 1.40Å | 1.33Å | |
| C14 | F5 | sing | 1.40Å | 1.30Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| O | H7 | sing | 0.97Å | 0.95Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | N1 | 116.3° | 119.0° |
| N | C | N3 | 117.9° | 119.1° |
| C | N | H2 | 109.5° | 120.0° |
| C | N | H1 | 109.5° | 119.9° |
| C | N1 | C1 | 116.3° | 120.6° |
| N1 | C | N3 | 125.6° | 121.9° |
| N1 | C1 | C2 | 127.5° | 134.2° |
| N1 | C1 | C12 | 123.5° | 119.5° |
| C1 | C2 | N2 | 102.6° | 106.2° |
| C2 | C1 | C12 | 109.0° | 106.3° |
| C1 | C2 | H3 | 111.2° | 110.1° |
| C1 | C2 | H4 | 111.2° | 110.1° |
| C2 | N2 | C3 | 120.2° | 125.6° |
| C2 | N2 | C11 | 113.5° | 108.8° |
| N2 | C2 | H3 | 111.2° | 110.1° |
| N2 | C2 | H4 | 111.1° | 110.1° |
| N2 | C3 | C4 | 115.2° | 109.4° |
| C3 | N2 | C11 | 125.7° | 125.6° |
| N2 | C3 | H5 | 108.0° | 109.4° |
| N2 | C3 | H6 | 108.0° | 109.5° |
| C3 | C4 | O | 108.9° | 109.5° |
| C3 | C4 | C5 | 108.0° | 109.5° |
| C3 | C4 | C9 | 112.3° | 109.4° |
| C4 | C3 | H5 | 108.0° | 109.5° |
| C4 | C3 | H6 | 108.0° | 109.5° |
| O | C4 | C5 | 108.5° | 109.5° |
| O | C4 | C9 | 110.1° | 109.5° |
| C4 | O | H7 | 109.5° | 114.0° |
| C4 | C5 | C6 | 111.4° | 109.5° |
| C5 | C4 | C9 | 108.9° | 109.4° |
| C4 | C5 | H8 | 109.0° | 109.5° |
| C4 | C5 | H9 | 109.0° | 109.5° |
| C5 | C6 | C7 | 110.0° | 109.4° |
| C5 | C6 | H10 | 109.4° | 109.5° |
| C5 | C6 | H11 | 109.3° | 109.4° |
| C6 | C5 | H8 | 109.0° | 109.5° |
| C6 | C5 | H9 | 109.0° | 109.5° |
| C6 | C7 | C8 | 109.4° | 109.5° |
| C7 | C6 | H10 | 109.3° | 109.5° |
| C7 | C6 | H11 | 109.3° | 109.5° |
| C6 | C7 | H12 | 109.5° | 109.5° |
| C6 | C7 | H13 | 109.5° | 109.5° |
| C7 | C8 | C9 | 108.6° | 109.4° |
| C7 | C8 | C10 | 111.6° | 109.5° |
| C8 | C7 | H12 | 109.5° | 109.5° |
| C8 | C7 | H13 | 109.5° | 109.4° |
| C7 | C8 | H | 108.2° | 109.5° |
| C8 | C9 | C4 | 113.0° | 109.5° |
| C9 | C8 | C10 | 111.8° | 109.5° |
| C9 | C8 | H | 108.0° | 109.5° |
| C8 | C9 | H14 | 108.6° | 109.4° |
| C8 | C9 | H15 | 108.6° | 109.5° |
| C4 | C9 | H14 | 108.6° | 109.5° |
| C4 | C9 | H15 | 108.6° | 109.5° |
| C8 | C10 | F | 112.7° | 109.5° |
| C8 | C10 | F1 | 112.3° | 109.5° |
| C8 | C10 | F2 | 110.8° | 109.4° |
| C10 | C8 | H | 108.5° | 109.5° |
| F | C10 | F1 | 106.8° | 109.5° |
| F | C10 | F2 | 106.8° | 109.5° |
| F1 | C10 | F2 | 107.1° | 109.5° |
| N2 | C11 | O1 | 124.8° | 124.9° |
| N2 | C11 | C12 | 106.7° | 110.3° |
| O1 | C11 | C12 | 128.5° | 124.9° |
| C11 | C12 | C1 | 107.9° | 108.4° |
| C11 | C12 | C13 | 136.8° | 133.4° |
| C1 | C12 | C13 | 115.3° | 118.2° |
| C12 | C13 | N3 | 122.6° | 118.8° |
| C12 | C13 | C14 | 121.1° | 120.6° |
| C13 | N3 | C | 116.6° | 121.1° |
| N3 | C13 | C14 | 115.8° | 120.6° |
| C13 | C14 | F3 | 114.8° | 109.5° |
| C13 | C14 | F4 | 113.6° | 109.5° |
| C13 | C14 | F5 | 113.8° | 109.5° |
| F3 | C14 | F4 | 89.6° | 109.5° |
| F3 | C14 | F5 | 110.8° | 109.4° |
| F4 | C14 | F5 | 111.9° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.4° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.4° | 110.2° |
| H12 | C7 | H13 | 109.5° | 109.4° |
| H2 | N | H1 | 109.5° | 120.1° |
| H14 | C9 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | N1 | N3 | 174.6° | 180.0° |
| N | C | N1 | C1 | 173.1° | 180.0° |
| N | C | N3 | C13 | 173.2° | 180.0° |
| C | N | H2 | H1 | 120.0° | 179.9° |
| C | N1 | C1 | C2 | 179.6° | 180.0° |
| C | N1 | C1 | C12 | 0.1° | 0.0° |
| N1 | C | N3 | C13 | 1.3° | 0.1° |
| N1 | C | N | H2 | 0.0° | 0.0° |
| N1 | C | N | H1 | 120.0° | 180.0° |
| N1 | C1 | C2 | C12 | 179.5° | 180.0° |
| N1 | C1 | C2 | N2 | 177.2° | 180.0° |
| N1 | C1 | C12 | C11 | 179.8° | 180.0° |
| N1 | C1 | C12 | C13 | 1.3° | 0.0° |
| C1 | N1 | C | N3 | 1.5° | 0.0° |
| N1 | C1 | C2 | H3 | 58.2° | 60.8° |
| N1 | C1 | C2 | H4 | 64.0° | 60.8° |
| C1 | C2 | N2 | H3 | 118.9° | 119.1° |
| C1 | C2 | N2 | H4 | 118.9° | 119.2° |
| C1 | C2 | N2 | C3 | 166.1° | 180.0° |
| C1 | C2 | N2 | C11 | 5.1° | 0.0° |
| C2 | C1 | C12 | C11 | 0.7° | 0.0° |
| C2 | C1 | C12 | C13 | 178.3° | 180.0° |
| C1 | C2 | H3 | H4 | 123.2° | 121.6° |
| C2 | N2 | C3 | C11 | 170.1° | 180.0° |
| C2 | N2 | C3 | C4 | 64.0° | 90.0° |
| C2 | N2 | C11 | O1 | 174.5° | 180.0° |
| C2 | N2 | C11 | C12 | 5.6° | 0.0° |
| N2 | C2 | C1 | C12 | 2.4° | 0.0° |
| C2 | N2 | C3 | H5 | 175.2° | 30.0° |
| C2 | N2 | C3 | H6 | 56.8° | 150.0° |
| N2 | C2 | H3 | H4 | 123.2° | 121.7° |
| N2 | C3 | C4 | H5 | 120.8° | 120.0° |
| N2 | C3 | C4 | H6 | 120.8° | 120.0° |
| N2 | C3 | C4 | O | 68.6° | 65.0° |
| N2 | C3 | C4 | C5 | 173.8° | 55.0° |
| N2 | C3 | C4 | C9 | 53.7° | 175.0° |
| C3 | N2 | C11 | O1 | 14.9° | 0.0° |
| C3 | N2 | C11 | C12 | 165.1° | 180.0° |
| N2 | C3 | H5 | H6 | 117.4° | 120.0° |
| C3 | N2 | C2 | H3 | 47.2° | 60.8° |
| C3 | N2 | C2 | H4 | 75.0° | 60.9° |
| C3 | C4 | O | C5 | 117.3° | 120.1° |
| C3 | C4 | O | C9 | 123.6° | 120.0° |
| C3 | C4 | C5 | C9 | 122.2° | 119.9° |
| C3 | C4 | C5 | C6 | 177.2° | 180.0° |
| C3 | C4 | C9 | C8 | 175.0° | 180.0° |
| C4 | C3 | N2 | C11 | 125.9° | 90.0° |
| C3 | C4 | C5 | H8 | 56.9° | 60.0° |
| C3 | C4 | C5 | H9 | 62.5° | 59.9° |
| C4 | C3 | H5 | H6 | 117.4° | 120.0° |
| C3 | C4 | O | H7 | 180.0° | 60.0° |
| C3 | C4 | C9 | H14 | 54.5° | 60.1° |
| C3 | C4 | C9 | H15 | 64.5° | 60.0° |
| O | C4 | C5 | C9 | 119.9° | 120.0° |
| O | C4 | C5 | C6 | 65.0° | 60.0° |
| O | C4 | C9 | C8 | 63.3° | 60.0° |
| O | C4 | C5 | H8 | 174.7° | 60.1° |
| O | C4 | C5 | H9 | 55.4° | 180.0° |
| O | C4 | C3 | H5 | 170.6° | 175.0° |
| O | C4 | C3 | H6 | 52.2° | 54.9° |
| O | C4 | C9 | H14 | 176.1° | 60.0° |
| O | C4 | C9 | H15 | 57.2° | 180.0° |
| C4 | C5 | C6 | H8 | 120.3° | 120.1° |
| C4 | C5 | C6 | H9 | 120.3° | 120.1° |
| C4 | C5 | C6 | C7 | 58.9° | 60.0° |
| C5 | C4 | C9 | C8 | 55.5° | 60.0° |
| C4 | C5 | C6 | H10 | 179.0° | 180.0° |
| C4 | C5 | C6 | H11 | 61.2° | 60.0° |
| C4 | C5 | H8 | H9 | 119.1° | 120.0° |
| C5 | C4 | C3 | H5 | 53.0° | 65.0° |
| C5 | C4 | C3 | H6 | 65.4° | 175.0° |
| C5 | C4 | O | H7 | 62.7° | 60.0° |
| C5 | C4 | C9 | H14 | 65.1° | 180.0° |
| C5 | C4 | C9 | H15 | 176.0° | 60.0° |
| C5 | C6 | C7 | H10 | 120.1° | 120.0° |
| C5 | C6 | C7 | H11 | 120.1° | 119.9° |
| C5 | C6 | C7 | C8 | 60.9° | 60.0° |
| C6 | C5 | C4 | C9 | 54.9° | 60.0° |
| C5 | C6 | H10 | H11 | 119.7° | 120.0° |
| C6 | C5 | H8 | H9 | 119.1° | 120.0° |
| C5 | C6 | C7 | H12 | 59.1° | 60.1° |
| C5 | C6 | C7 | H13 | 179.1° | 180.0° |
| C6 | C7 | C8 | H12 | 120.0° | 120.0° |
| C6 | C7 | C8 | H13 | 120.0° | 120.0° |
| C6 | C7 | C8 | C9 | 59.7° | 60.0° |
| C6 | C7 | C8 | C10 | 176.6° | 180.0° |
| C7 | C6 | H10 | H11 | 119.7° | 120.0° |
| C7 | C6 | C5 | H8 | 61.4° | 180.0° |
| C7 | C6 | C5 | H9 | 179.2° | 60.1° |
| C6 | C7 | H12 | H13 | 120.1° | 120.0° |
| C6 | C7 | C8 | H | 57.3° | 60.0° |
| C7 | C8 | C9 | C10 | 123.5° | 120.0° |
| C7 | C8 | C9 | H | 117.1° | 120.0° |
| C7 | C8 | C9 | C4 | 58.4° | 60.0° |
| C7 | C8 | C10 | H | 119.1° | 120.1° |
| C7 | C8 | C10 | F | 54.1° | 60.0° |
| C7 | C8 | C10 | F1 | 66.5° | 180.0° |
| C7 | C8 | C10 | F2 | 173.7° | 60.0° |
| C8 | C7 | C6 | H10 | 179.0° | 180.0° |
| C8 | C7 | C6 | H11 | 59.2° | 59.9° |
| C8 | C7 | H12 | H13 | 120.0° | 120.0° |
| C7 | C8 | C9 | H14 | 62.2° | 180.0° |
| C7 | C8 | C9 | H15 | 178.9° | 60.0° |
| C8 | C9 | C4 | H14 | 120.5° | 119.9° |
| C8 | C9 | C4 | H15 | 120.5° | 120.0° |
| C9 | C8 | C10 | H | 119.1° | 120.0° |
| C9 | C8 | C10 | F | 176.0° | 60.0° |
| C9 | C8 | C10 | F1 | 55.3° | 60.0° |
| C9 | C8 | C10 | F2 | 64.4° | 180.0° |
| C9 | C8 | C7 | H12 | 60.3° | 60.0° |
| C9 | C8 | C7 | H13 | 179.7° | 180.0° |
| C8 | C9 | H14 | H15 | 118.4° | 120.0° |
| C4 | C9 | C8 | C10 | 178.1° | 180.0° |
| C9 | C4 | C5 | H8 | 65.4° | 179.9° |
| C9 | C4 | C5 | H9 | 175.2° | 60.0° |
| C9 | C4 | C3 | H5 | 67.1° | 55.0° |
| C9 | C4 | C3 | H6 | 174.5° | 65.1° |
| C4 | C9 | C8 | H | 58.7° | 60.0° |
| C9 | C4 | O | H7 | 56.4° | 180.0° |
| C4 | C9 | H14 | H15 | 118.4° | 120.1° |
| C8 | C10 | F | F1 | 123.8° | 120.0° |
| C8 | C10 | F | F2 | 121.9° | 120.0° |
| C8 | C10 | F1 | F2 | 121.9° | 120.0° |
| C10 | C8 | C7 | H12 | 63.4° | 60.0° |
| C10 | C8 | C7 | H13 | 56.6° | 60.0° |
| C10 | C8 | C9 | H14 | 61.4° | 60.0° |
| C10 | C8 | C9 | H15 | 57.6° | 60.0° |
| F | C10 | F1 | F2 | 114.1° | 120.0° |
| F | C10 | C8 | H | 64.9° | 180.0° |
| F1 | C10 | C8 | H | 174.4° | 60.0° |
| F2 | C10 | C8 | H | 54.7° | 60.0° |
| N2 | C11 | O1 | C12 | 179.9° | 180.0° |
| N2 | C11 | C12 | C1 | 3.8° | 0.0° |
| N2 | C11 | C12 | C13 | 174.8° | 180.0° |
| C11 | N2 | C3 | H5 | 5.1° | 150.0° |
| C11 | N2 | C3 | H6 | 113.3° | 29.9° |
| C11 | N2 | C2 | H3 | 124.0° | 119.1° |
| C11 | N2 | C2 | H4 | 113.8° | 119.2° |
| O1 | C11 | C12 | C1 | 176.3° | 180.0° |
| O1 | C11 | C12 | C13 | 5.1° | 0.0° |
| C11 | C12 | C1 | C13 | 178.9° | 180.0° |
| C11 | C12 | C13 | N3 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 8.0° | 0.1° |
| C1 | C12 | C13 | N3 | 1.5° | 0.0° |
| C1 | C12 | C13 | C14 | 170.5° | 179.9° |
| C12 | C1 | C2 | H3 | 121.3° | 119.2° |
| C12 | C1 | C2 | H4 | 116.5° | 119.2° |
| C12 | C13 | N3 | C14 | 172.4° | 179.9° |
| C12 | C13 | N3 | C | 0.3° | 0.1° |
| C12 | C13 | C14 | F3 | 49.2° | 65.1° |
| C12 | C13 | C14 | F4 | 52.0° | 54.9° |
| C12 | C13 | C14 | F5 | 178.3° | 174.9° |
| N3 | C13 | C14 | F3 | 138.3° | 115.0° |
| N3 | C13 | C14 | F4 | 120.5° | 125.0° |
| N3 | C13 | C14 | F5 | 9.1° | 5.0° |
| C | N3 | C13 | C14 | 172.1° | 180.0° |
| N3 | C | N | H2 | 175.0° | 180.0° |
| N3 | C | N | H1 | 65.0° | 0.0° |
| C13 | C14 | F3 | F4 | 116.0° | 120.0° |
| C13 | C14 | F3 | F5 | 130.6° | 120.0° |
| C13 | C14 | F4 | F5 | 130.6° | 120.0° |
| F3 | C14 | F4 | F5 | 112.3° | 120.0° |
| H10 | C6 | C5 | H8 | 58.7° | 59.9° |
| H10 | C6 | C5 | H9 | 60.7° | 60.0° |
| H10 | C6 | C7 | H12 | 61.0° | 60.0° |
| H10 | C6 | C7 | H13 | 59.0° | 60.0° |
| H11 | C6 | C5 | H8 | 178.5° | 60.1° |
| H11 | C6 | C5 | H9 | 59.1° | 180.0° |
| H11 | C6 | C7 | H12 | 179.1° | 180.0° |
| H11 | C6 | C7 | H13 | 60.8° | 60.1° |
| H12 | C7 | C8 | H | 177.3° | 180.0° |
| H13 | C7 | C8 | H | 62.7° | 60.1° |
| H | C8 | C9 | H14 | 179.2° | 60.0° |
| H | C8 | C9 | H15 | 61.8° | 180.0° |
