IBM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| N9 | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| N9 | HN9 | sing | 0.97Å | 1.02Å | |
| C8 | N7 | doub | 1.30Å | 1.31Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N7 | C5 | sing | 1.35Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.46Å | 1.39Å | Aromatic |
| C4 | N3 | sing | 1.38Å | 1.35Å | Aromatic |
| N3 | C2 | sing | 1.34Å | 1.37Å | Aromatic |
| N3 | C11 | sing | 1.47Å | 1.46Å | |
| C2 | N1 | sing | 1.34Å | 1.40Å | Aromatic |
| C2 | O2 | doub | 1.22Å | 1.23Å | |
| N1 | C6 | sing | 1.35Å | 1.37Å | Aromatic |
| N1 | C10 | sing | 1.47Å | 1.46Å | |
| C6 | O6 | doub | 1.22Å | 1.23Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.11Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C13 | H133 | sing | 1.09Å | 1.12Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C14 | H143 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N9 | C4 | 105.9° | 107.6° |
| C8 | N9 | HN9 | 127.0° | 126.1° |
| N9 | C8 | N7 | 113.6° | 109.5° |
| N9 | C8 | H8 | 125.2° | 125.2° |
| C4 | N9 | HN9 | 127.1° | 126.3° |
| N9 | C4 | C5 | 105.7° | 106.4° |
| N9 | C4 | N3 | 126.9° | 134.5° |
| N7 | C8 | H8 | 121.2° | 125.2° |
| C8 | N7 | C5 | 103.9° | 109.1° |
| N7 | C5 | C4 | 110.9° | 107.4° |
| N7 | C5 | C6 | 132.7° | 134.3° |
| C4 | C5 | C6 | 116.4° | 118.3° |
| C5 | C4 | N3 | 127.4° | 119.2° |
| C5 | C6 | N1 | 119.1° | 118.5° |
| C5 | C6 | O6 | 120.2° | 120.7° |
| C4 | N3 | C2 | 114.5° | 120.8° |
| C4 | N3 | C11 | 122.4° | 119.6° |
| C2 | N3 | C11 | 123.1° | 119.6° |
| N3 | C2 | N1 | 122.0° | 122.3° |
| N3 | C2 | O2 | 119.0° | 118.9° |
| N3 | C11 | C12 | 109.4° | 109.4° |
| N3 | C11 | H111 | 112.3° | 109.5° |
| N3 | C11 | H112 | 112.2° | 109.5° |
| N1 | C2 | O2 | 119.0° | 118.8° |
| C2 | N1 | C6 | 120.6° | 120.9° |
| C2 | N1 | C10 | 119.7° | 119.5° |
| C6 | N1 | C10 | 119.7° | 119.6° |
| N1 | C6 | O6 | 120.7° | 120.8° |
| N1 | C10 | H101 | 119.7° | 109.4° |
| N1 | C10 | H102 | 108.5° | 109.5° |
| N1 | C10 | H103 | 108.5° | 109.6° |
| H101 | C10 | H102 | 108.6° | 109.5° |
| H101 | C10 | H103 | 108.6° | 109.5° |
| H102 | C10 | H103 | 101.4° | 109.4° |
| C12 | C11 | H111 | 112.3° | 109.5° |
| C12 | C11 | H112 | 112.3° | 109.5° |
| C11 | C12 | C13 | 111.5° | 109.4° |
| C11 | C12 | C14 | 110.4° | 109.5° |
| C11 | C12 | H12 | 107.8° | 109.5° |
| H111 | C11 | H112 | 98.1° | 109.5° |
| C13 | C12 | C14 | 110.7° | 109.5° |
| C13 | C12 | H12 | 107.6° | 109.4° |
| C12 | C13 | H131 | 111.5° | 109.4° |
| C12 | C13 | H132 | 111.4° | 109.5° |
| C12 | C13 | H133 | 111.4° | 109.5° |
| C14 | C12 | H12 | 108.7° | 109.5° |
| C12 | C14 | H141 | 110.5° | 109.4° |
| C12 | C14 | H142 | 111.9° | 109.5° |
| C12 | C14 | H143 | 111.8° | 109.6° |
| H131 | C13 | H132 | 111.5° | 109.4° |
| H131 | C13 | H133 | 111.5° | 109.5° |
| H132 | C13 | H133 | 99.0° | 109.5° |
| H141 | C14 | H142 | 111.9° | 109.4° |
| H141 | C14 | H143 | 111.8° | 109.4° |
| H142 | C14 | H143 | 98.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N9 | C4 | HN9 | 180.0° | 179.7° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| N9 | C8 | N7 | C5 | 0.2° | 0.0° |
| C8 | N9 | C4 | C5 | 0.2° | 0.3° |
| C8 | N9 | C4 | N3 | 179.6° | 179.6° |
| C4 | N9 | C8 | N7 | 0.3° | 0.2° |
| C4 | N9 | C8 | H8 | 179.8° | 179.8° |
| N9 | C4 | C5 | N7 | 0.0° | 0.3° |
| N9 | C4 | C5 | N3 | 179.8° | 179.4° |
| N9 | C4 | C5 | C6 | 179.3° | 179.8° |
| N9 | C4 | N3 | C2 | 179.8° | 179.6° |
| N9 | C4 | N3 | C11 | 0.3° | 0.7° |
| HN9 | N9 | C8 | N7 | 179.7° | 180.0° |
| HN9 | N9 | C8 | H8 | 0.3° | 0.1° |
| HN9 | N9 | C4 | C5 | 179.8° | 179.9° |
| HN9 | N9 | C4 | N3 | 0.4° | 0.7° |
| C8 | N7 | C5 | C4 | 0.1° | 0.2° |
| C8 | N7 | C5 | C6 | 179.0° | 179.9° |
| H8 | C8 | N7 | C5 | 179.8° | 180.0° |
| N7 | C5 | C4 | C6 | 179.2° | 179.9° |
| N7 | C5 | C4 | N3 | 179.7° | 179.7° |
| N7 | C5 | C6 | N1 | 179.7° | 179.9° |
| N7 | C5 | C6 | O6 | 0.6° | 0.1° |
| C5 | C4 | N3 | C2 | 0.5° | 0.4° |
| C5 | C4 | N3 | C11 | 179.4° | 179.9° |
| C4 | C5 | C6 | N1 | 0.7° | 0.2° |
| C4 | C5 | C6 | O6 | 179.7° | 179.8° |
| C6 | C5 | C4 | N3 | 0.5° | 0.4° |
| C5 | C6 | N1 | C2 | 0.1° | 0.1° |
| C5 | C6 | N1 | O6 | 179.6° | 180.0° |
| C5 | C6 | N1 | C10 | 178.0° | 179.9° |
| C4 | N3 | C2 | C11 | 180.0° | 179.7° |
| C4 | N3 | C2 | N1 | 1.4° | 0.3° |
| C4 | N3 | C2 | O2 | 178.7° | 179.8° |
| C4 | N3 | C11 | C12 | 77.9° | 90.3° |
| C4 | N3 | C11 | H111 | 156.7° | 149.7° |
| C4 | N3 | C11 | H112 | 47.3° | 29.7° |
| N3 | C2 | N1 | O2 | 180.0° | 179.9° |
| N3 | C2 | N1 | C6 | 1.2° | 0.1° |
| N3 | C2 | N1 | C10 | 176.9° | 180.0° |
| C2 | N3 | C11 | C12 | 102.0° | 90.0° |
| C2 | N3 | C11 | H111 | 23.3° | 30.0° |
| C2 | N3 | C11 | H112 | 132.7° | 150.0° |
| C11 | N3 | C2 | N1 | 178.6° | 180.0° |
| C11 | N3 | C2 | O2 | 1.4° | 0.1° |
| N3 | C11 | C12 | H111 | 125.3° | 120.0° |
| N3 | C11 | C12 | H112 | 125.3° | 120.0° |
| N3 | C11 | H111 | H112 | 118.1° | 120.0° |
| N3 | C11 | C12 | C13 | 51.3° | 180.0° |
| N3 | C11 | C12 | C14 | 174.9° | 60.0° |
| N3 | C11 | C12 | H12 | 66.6° | 60.0° |
| C2 | N1 | C6 | C10 | 178.1° | 179.8° |
| C2 | N1 | C6 | O6 | 179.5° | 179.9° |
| C2 | N1 | C10 | H101 | 180.0° | 179.9° |
| C2 | N1 | C10 | H102 | 54.7° | 60.1° |
| C2 | N1 | C10 | H103 | 54.7° | 59.9° |
| O2 | C2 | N1 | C6 | 178.8° | 179.9° |
| O2 | C2 | N1 | C10 | 3.1° | 0.1° |
| C6 | N1 | C10 | H101 | 1.9° | 0.1° |
| C6 | N1 | C10 | H102 | 127.1° | 120.1° |
| C6 | N1 | C10 | H103 | 123.4° | 119.9° |
| C10 | N1 | C6 | O6 | 2.4° | 0.1° |
| N1 | C10 | H101 | H102 | 125.2° | 120.0° |
| N1 | C10 | H101 | H103 | 125.3° | 120.1° |
| N1 | C10 | H102 | H103 | 114.2° | 120.1° |
| H101 | C10 | H102 | H103 | 114.3° | 120.0° |
| C12 | C11 | H111 | H112 | 118.1° | 120.0° |
| C11 | C12 | C13 | C14 | 123.4° | 120.1° |
| C11 | C12 | C13 | H12 | 118.0° | 120.0° |
| C11 | C12 | C14 | H12 | 118.0° | 120.1° |
| C11 | C12 | C13 | H131 | 180.0° | 180.0° |
| C11 | C12 | C13 | H132 | 54.7° | 60.0° |
| C11 | C12 | C13 | H133 | 54.8° | 60.0° |
| C11 | C12 | C14 | H141 | 180.0° | 60.0° |
| C11 | C12 | C14 | H142 | 54.7° | 60.0° |
| C11 | C12 | C14 | H143 | 54.7° | 180.0° |
| H111 | C11 | C12 | C13 | 74.0° | 60.1° |
| H111 | C11 | C12 | C14 | 49.5° | 60.0° |
| H111 | C11 | C12 | H12 | 168.1° | 180.0° |
| H112 | C11 | C12 | C13 | 176.6° | 60.0° |
| H112 | C11 | C12 | C14 | 59.9° | 180.0° |
| H112 | C11 | C12 | H12 | 58.7° | 59.9° |
| C13 | C12 | C14 | H12 | 117.9° | 119.9° |
| C12 | C13 | H131 | H132 | 125.2° | 120.0° |
| C12 | C13 | H131 | H133 | 125.2° | 120.0° |
| C12 | C13 | H132 | H133 | 117.3° | 120.0° |
| C13 | C12 | C14 | H141 | 56.0° | 60.0° |
| C13 | C12 | C14 | H142 | 69.3° | 180.0° |
| C13 | C12 | C14 | H143 | 178.8° | 60.0° |
| C14 | C12 | C13 | H131 | 56.6° | 60.0° |
| C14 | C12 | C13 | H132 | 178.1° | 179.9° |
| C14 | C12 | C13 | H133 | 68.6° | 60.0° |
| C12 | C14 | H141 | H142 | 125.3° | 120.0° |
| C12 | C14 | H141 | H143 | 125.2° | 120.1° |
| C12 | C14 | H142 | H143 | 117.8° | 120.1° |
| H12 | C12 | C13 | H131 | 62.0° | 60.0° |
| H12 | C12 | C13 | H132 | 63.2° | 60.0° |
| H12 | C12 | C13 | H133 | 172.7° | 180.0° |
| H12 | C12 | C14 | H141 | 61.9° | 179.9° |
| H12 | C12 | C14 | H142 | 172.7° | 60.1° |
| H12 | C12 | C14 | H143 | 63.3° | 60.0° |
| H131 | C13 | H132 | H133 | 117.4° | 120.0° |
| H141 | C14 | H142 | H143 | 117.7° | 119.9° |
