IKX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | sing | 1.35Å | 1.25Å | |
| C1 | O1 | doub | 1.21Å | 1.26Å | |
| C1 | C2 | sing | 1.48Å | 1.48Å | |
| C2 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | N2 | sing | 1.39Å | 1.42Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | O4 | doub | 1.21Å | 1.26Å | |
| C7 | O3 | sing | 1.35Å | 1.26Å | |
| N2 | C8 | sing | 1.40Å | 1.37Å | |
| N2 | N3 | sing | 1.37Å | 1.38Å | |
| C8 | C9 | doub | 1.32Å | 1.30Å | |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C9 | N4 | sing | 1.40Å | 1.44Å | |
| C10 | C11 | sing | 1.53Å | 1.49Å | |
| N4 | N3 | sing | 1.37Å | 1.29Å | |
| C11 | O5 | sing | 1.43Å | 1.38Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O3 | HA | sing | 0.97Å | 0.95Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N3 | HB | sing | 1.01Å | 1.00Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| O5 | HC | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | O1 | 122.3° | 120.0° |
| O2 | C1 | C2 | 117.4° | 120.0° |
| C1 | O2 | H2 | 109.5° | 117.0° |
| O1 | C1 | C2 | 120.3° | 120.0° |
| C1 | C2 | N1 | 117.3° | 119.6° |
| C1 | C2 | C3 | 121.7° | 119.6° |
| N1 | C2 | C3 | 121.0° | 120.8° |
| C2 | N1 | C6 | 121.9° | 121.7° |
| C2 | C3 | C4 | 118.5° | 119.2° |
| C2 | C3 | H3 | 120.7° | 120.4° |
| N1 | C6 | C5 | 121.5° | 120.8° |
| N1 | C6 | C7 | 116.5° | 119.6° |
| C3 | C4 | C5 | 120.3° | 118.4° |
| C3 | C4 | N2 | 118.7° | 120.8° |
| C4 | C3 | H3 | 120.7° | 120.4° |
| C5 | C4 | N2 | 121.0° | 120.8° |
| C4 | C5 | C6 | 116.8° | 119.1° |
| C4 | C5 | H5 | 121.6° | 120.4° |
| C4 | N2 | C8 | 126.2° | 126.1° |
| C4 | N2 | N3 | 124.2° | 126.1° |
| C5 | C6 | C7 | 122.0° | 119.6° |
| C6 | C5 | H5 | 121.6° | 120.4° |
| C6 | C7 | O4 | 118.3° | 120.0° |
| C6 | C7 | O3 | 120.3° | 119.9° |
| O4 | C7 | O3 | 121.4° | 120.0° |
| C7 | O3 | HA | 109.5° | 116.9° |
| C8 | N2 | N3 | 109.6° | 107.9° |
| N2 | C8 | C9 | 107.3° | 108.4° |
| N2 | C8 | H8 | 126.3° | 125.9° |
| N2 | N3 | N4 | 107.0° | 107.5° |
| N2 | N3 | HB | 110.1° | 111.1° |
| C8 | C9 | C10 | 126.3° | 125.9° |
| C8 | C9 | N4 | 107.7° | 108.3° |
| C9 | C8 | H8 | 126.3° | 125.8° |
| C10 | C9 | N4 | 126.0° | 125.8° |
| C9 | C10 | C11 | 116.7° | 109.5° |
| C9 | C10 | H101 | 107.6° | 109.5° |
| C9 | C10 | H102 | 107.6° | 109.5° |
| C9 | N4 | N3 | 108.4° | 107.9° |
| C9 | N4 | H4 | 109.8° | 126.0° |
| C10 | C11 | O5 | 119.1° | 109.5° |
| C11 | C10 | H101 | 107.7° | 109.5° |
| C11 | C10 | H102 | 107.7° | 109.4° |
| C10 | C11 | H111 | 107.0° | 109.4° |
| C10 | C11 | H112 | 107.0° | 109.4° |
| N4 | N3 | HB | 110.1° | 111.1° |
| N3 | N4 | H4 | 109.7° | 126.1° |
| O5 | C11 | H111 | 107.0° | 109.5° |
| O5 | C11 | H112 | 107.0° | 109.5° |
| C11 | O5 | HC | 109.5° | 114.0° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | O1 | C2 | 176.8° | 179.7° |
| O2 | C1 | C2 | N1 | 1.5° | 0.2° |
| O2 | C1 | C2 | C3 | 179.7° | 179.5° |
| O1 | C1 | C2 | N1 | 175.4° | 180.0° |
| O1 | C1 | C2 | C3 | 2.7° | 0.3° |
| O1 | C1 | O2 | H2 | 0.0° | 0.0° |
| C1 | C2 | N1 | C3 | 178.2° | 179.7° |
| C1 | C2 | N1 | C6 | 179.6° | 180.0° |
| C1 | C2 | C3 | C4 | 179.4° | 180.0° |
| C2 | C1 | O2 | H2 | 176.9° | 179.7° |
| C1 | C2 | C3 | H3 | 0.7° | 0.0° |
| N1 | C2 | C3 | C4 | 1.3° | 0.3° |
| C2 | N1 | C6 | C5 | 1.5° | 0.0° |
| C2 | N1 | C6 | C7 | 179.8° | 180.0° |
| N1 | C2 | C3 | H3 | 178.7° | 179.7° |
| C3 | C2 | N1 | C6 | 1.4° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.2° | 0.0° |
| C2 | C3 | C4 | N2 | 179.9° | 180.0° |
| N1 | C6 | C5 | C4 | 1.4° | 0.3° |
| N1 | C6 | C5 | C7 | 178.1° | 179.9° |
| N1 | C6 | C7 | O4 | 8.5° | 180.0° |
| N1 | C6 | C7 | O3 | 169.9° | 0.1° |
| N1 | C6 | C5 | H5 | 178.6° | 179.9° |
| C3 | C4 | C5 | N2 | 178.6° | 180.0° |
| C3 | C4 | C5 | C6 | 1.3° | 0.3° |
| C3 | C4 | N2 | C8 | 160.5° | 180.0° |
| C3 | C4 | N2 | N3 | 19.6° | 0.4° |
| C3 | C4 | C5 | H5 | 178.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 179.6° | 179.8° |
| C5 | C4 | N2 | C8 | 20.9° | 0.0° |
| C5 | C4 | N2 | N3 | 159.0° | 179.6° |
| C5 | C4 | C3 | H3 | 178.8° | 180.0° |
| N2 | C4 | C5 | C6 | 179.9° | 179.7° |
| C4 | N2 | C8 | N3 | 179.9° | 179.7° |
| C4 | N2 | C8 | C9 | 179.8° | 179.9° |
| C4 | N2 | N3 | N4 | 179.8° | 179.9° |
| N2 | C4 | C3 | H3 | 0.1° | 0.0° |
| N2 | C4 | C5 | H5 | 0.1° | 0.0° |
| C4 | N2 | C8 | H8 | 0.2° | 0.1° |
| C4 | N2 | N3 | HB | 60.6° | 58.3° |
| C5 | C6 | C7 | O4 | 173.3° | 0.1° |
| C5 | C6 | C7 | O3 | 8.3° | 180.0° |
| C6 | C7 | O4 | O3 | 178.4° | 179.9° |
| C7 | C6 | C5 | H5 | 0.4° | 0.0° |
| C6 | C7 | O3 | HA | 178.3° | 180.0° |
| O4 | C7 | O3 | HA | 0.0° | 0.0° |
| N2 | C8 | C9 | H8 | 180.0° | 180.0° |
| N2 | C8 | C9 | C10 | 179.3° | 180.0° |
| N2 | C8 | C9 | N4 | 0.1° | 0.0° |
| C8 | N2 | N3 | N4 | 0.1° | 0.5° |
| C8 | N2 | N3 | HB | 119.5° | 121.3° |
| N3 | N2 | C8 | C9 | 0.1° | 0.3° |
| N2 | N3 | N4 | C9 | 0.1° | 0.5° |
| N2 | N3 | N4 | HB | 119.6° | 121.7° |
| N3 | N2 | C8 | H8 | 179.9° | 179.8° |
| N2 | N3 | N4 | H4 | 119.8° | 179.9° |
| C8 | C9 | C10 | N4 | 179.2° | 180.0° |
| C8 | C9 | C10 | C11 | 87.8° | 95.0° |
| C8 | C9 | N4 | N3 | 0.0° | 0.3° |
| C8 | C9 | C10 | H101 | 33.2° | 145.0° |
| C8 | C9 | C10 | H102 | 151.1° | 24.9° |
| C8 | C9 | N4 | H4 | 119.8° | 180.0° |
| C9 | C10 | C11 | H101 | 121.0° | 120.0° |
| C9 | C10 | C11 | H102 | 121.0° | 120.0° |
| C10 | C9 | N4 | N3 | 179.4° | 179.7° |
| C9 | C10 | C11 | O5 | 153.5° | 180.0° |
| C10 | C9 | C8 | H8 | 0.7° | 0.0° |
| C9 | C10 | H101 | H102 | 116.7° | 120.0° |
| C10 | C9 | N4 | H4 | 59.5° | 0.1° |
| C9 | C10 | C11 | H111 | 32.1° | 59.9° |
| C9 | C10 | C11 | H112 | 85.1° | 60.0° |
| N4 | C9 | C10 | C11 | 91.4° | 85.0° |
| C9 | N4 | N3 | H4 | 119.8° | 179.7° |
| N4 | C9 | C8 | H8 | 180.0° | 180.0° |
| C9 | N4 | N3 | HB | 119.5° | 121.3° |
| N4 | C9 | C10 | H101 | 147.5° | 35.0° |
| N4 | C9 | C10 | H102 | 29.6° | 155.0° |
| C10 | C11 | O5 | H111 | 121.4° | 120.0° |
| C10 | C11 | O5 | H112 | 121.3° | 120.0° |
| C11 | C10 | H101 | H102 | 116.8° | 120.0° |
| C10 | C11 | H111 | H112 | 115.6° | 119.9° |
| C10 | C11 | O5 | HC | 180.0° | 180.0° |
| O5 | C11 | C10 | H101 | 85.5° | 60.0° |
| O5 | C11 | C10 | H102 | 32.5° | 60.0° |
| O5 | C11 | H111 | H112 | 115.6° | 120.1° |
| HB | N3 | N4 | H4 | 120.6° | 58.4° |
| H101 | C10 | C11 | H111 | 153.1° | 180.0° |
| H101 | C10 | C11 | H112 | 35.9° | 60.0° |
| H102 | C10 | C11 | H111 | 88.9° | 60.0° |
| H102 | C10 | C11 | H112 | 153.8° | 179.9° |
| H111 | C11 | O5 | HC | 58.6° | 60.0° |
| H112 | C11 | O5 | HC | 58.7° | 60.0° |
