CET
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.30Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.37Å | Aromatic |
| C2 | CL2 | sing | 1.74Å | 1.76Å | |
| C2 | N3 | sing | 1.32Å | 1.31Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | N7 | sing | 1.38Å | 1.33Å | |
| N5 | C6 | doub | 1.33Å | 1.33Å | Aromatic |
| C6 | N13 | sing | 1.38Å | 1.34Å | |
| N7 | C8 | sing | 1.47Å | 1.46Å | |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C8 | C9 | sing | 1.47Å | 1.47Å | |
| C8 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | C12 | sing | 1.53Å | 1.54Å | |
| C9 | N9 | trip | 1.14Å | 1.19Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C11 | H113 | sing | 1.09Å | 1.12Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C12 | H123 | sing | 1.09Å | 1.11Å | |
| N13 | C14 | sing | 1.47Å | 1.47Å | |
| N13 | HN3 | sing | 0.97Å | 1.02Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C15 | H153 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 111.8° | 120.1° |
| N1 | C2 | CL2 | 114.2° | 119.9° |
| N1 | C2 | N3 | 131.2° | 120.1° |
| N1 | C6 | N5 | 125.1° | 119.9° |
| N1 | C6 | N13 | 115.9° | 120.0° |
| CL2 | C2 | N3 | 114.6° | 120.0° |
| C2 | N3 | C4 | 111.7° | 120.0° |
| N3 | C4 | N5 | 125.2° | 120.0° |
| N3 | C4 | N7 | 117.8° | 120.0° |
| N5 | C4 | N7 | 117.0° | 120.0° |
| C4 | N5 | C6 | 114.9° | 119.8° |
| C4 | N7 | C8 | 125.8° | 120.0° |
| C4 | N7 | HN7 | 106.5° | 120.0° |
| N5 | C6 | N13 | 118.9° | 120.0° |
| C6 | N13 | C14 | 124.8° | 120.0° |
| C6 | N13 | HN3 | 106.8° | 120.0° |
| C8 | N7 | HN7 | 106.4° | 120.0° |
| N7 | C8 | C9 | 110.5° | 109.4° |
| N7 | C8 | C10 | 108.1° | 109.5° |
| N7 | C8 | C12 | 108.8° | 109.5° |
| C9 | C8 | C10 | 110.3° | 109.5° |
| C9 | C8 | C12 | 108.6° | 109.5° |
| C8 | C9 | N9 | 177.7° | 180.0° |
| C10 | C8 | C12 | 110.6° | 109.5° |
| C8 | C10 | C11 | 109.0° | 109.4° |
| C8 | C10 | H101 | 112.4° | 109.5° |
| C8 | C10 | H102 | 112.4° | 109.5° |
| C8 | C12 | H121 | 108.8° | 109.5° |
| C8 | C12 | H122 | 112.5° | 109.5° |
| C8 | C12 | H123 | 112.5° | 109.5° |
| C11 | C10 | H101 | 112.4° | 109.5° |
| C11 | C10 | H102 | 112.4° | 109.5° |
| C10 | C11 | H111 | 108.9° | 109.5° |
| C10 | C11 | H112 | 112.4° | 109.5° |
| C10 | C11 | H113 | 112.4° | 109.5° |
| H101 | C10 | H102 | 98.0° | 109.5° |
| H111 | C11 | H112 | 112.5° | 109.5° |
| H111 | C11 | H113 | 112.4° | 109.5° |
| H112 | C11 | H113 | 98.1° | 109.4° |
| H121 | C12 | H122 | 112.4° | 109.4° |
| H121 | C12 | H123 | 112.5° | 109.4° |
| H122 | C12 | H123 | 98.0° | 109.5° |
| C14 | N13 | HN3 | 106.8° | 120.0° |
| N13 | C14 | C15 | 113.2° | 109.5° |
| N13 | C14 | H141 | 110.8° | 109.4° |
| N13 | C14 | H142 | 110.8° | 109.4° |
| C15 | C14 | H141 | 110.9° | 109.5° |
| C15 | C14 | H142 | 110.9° | 109.5° |
| C14 | C15 | H151 | 113.2° | 109.5° |
| C14 | C15 | H152 | 110.8° | 109.5° |
| C14 | C15 | H153 | 110.8° | 109.5° |
| H141 | C14 | H142 | 99.5° | 109.5° |
| H151 | C15 | H152 | 110.9° | 109.5° |
| H151 | C15 | H153 | 110.9° | 109.5° |
| H152 | C15 | H153 | 99.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | CL2 | N3 | 179.8° | 179.9° |
| N1 | C2 | N3 | C4 | 1.0° | 0.1° |
| C2 | N1 | C6 | N5 | 0.1° | 0.4° |
| C2 | N1 | C6 | N13 | 179.8° | 179.9° |
| C6 | N1 | C2 | CL2 | 179.7° | 180.0° |
| C6 | N1 | C2 | N3 | 0.6° | 0.1° |
| N1 | C6 | N5 | C4 | 0.1° | 0.5° |
| N1 | C6 | N5 | N13 | 179.9° | 179.7° |
| N1 | C6 | N13 | C14 | 0.0° | 0.0° |
| N1 | C6 | N13 | HN3 | 125.2° | 179.9° |
| CL2 | C2 | N3 | C4 | 179.3° | 180.0° |
| C2 | N3 | C4 | N5 | 1.0° | 0.3° |
| C2 | N3 | C4 | N7 | 178.4° | 180.0° |
| N3 | C4 | N5 | N7 | 179.4° | 179.8° |
| N3 | C4 | N5 | C6 | 0.6° | 0.5° |
| N3 | C4 | N7 | C8 | 1.0° | 0.0° |
| N3 | C4 | N7 | HN7 | 124.3° | 180.0° |
| C4 | N5 | C6 | N13 | 179.8° | 179.8° |
| N5 | C4 | N7 | C8 | 178.5° | 179.8° |
| N5 | C4 | N7 | HN7 | 56.3° | 0.2° |
| N7 | C4 | N5 | C6 | 178.8° | 179.7° |
| C4 | N7 | C8 | HN7 | 125.3° | 180.0° |
| C4 | N7 | C8 | C9 | 63.3° | 60.0° |
| C4 | N7 | C8 | C10 | 57.4° | 180.0° |
| C4 | N7 | C8 | C12 | 177.6° | 60.0° |
| N5 | C6 | N13 | C14 | 179.9° | 179.7° |
| N5 | C6 | N13 | HN3 | 54.7° | 0.2° |
| C6 | N13 | C14 | HN3 | 125.2° | 179.9° |
| C6 | N13 | C14 | C15 | 174.4° | 180.0° |
| C6 | N13 | C14 | H141 | 49.1° | 60.0° |
| C6 | N13 | C14 | H142 | 60.3° | 60.0° |
| N7 | C8 | C9 | C10 | 119.4° | 120.0° |
| N7 | C8 | C9 | C12 | 119.2° | 120.0° |
| N7 | C8 | C10 | C12 | 119.0° | 120.0° |
| N7 | C8 | C9 | N9 | 160.3° | 145.8° |
| N7 | C8 | C10 | C11 | 64.6° | 180.0° |
| N7 | C8 | C10 | H101 | 170.1° | 60.0° |
| N7 | C8 | C10 | H102 | 60.7° | 60.0° |
| N7 | C8 | C12 | H121 | 180.0° | 60.0° |
| N7 | C8 | C12 | H122 | 54.8° | 59.9° |
| N7 | C8 | C12 | H123 | 54.8° | 180.0° |
| HN7 | N7 | C8 | C9 | 62.0° | 120.1° |
| HN7 | N7 | C8 | C10 | 177.3° | 0.0° |
| HN7 | N7 | C8 | C12 | 57.2° | 120.0° |
| C9 | C8 | C10 | C12 | 120.2° | 120.0° |
| C9 | C8 | C10 | C11 | 174.6° | 60.0° |
| C9 | C8 | C10 | H101 | 49.3° | 60.0° |
| C9 | C8 | C10 | H102 | 60.1° | 180.0° |
| C9 | C8 | C12 | H121 | 59.7° | 180.0° |
| C9 | C8 | C12 | H122 | 175.1° | 60.0° |
| C9 | C8 | C12 | H123 | 65.5° | 60.0° |
| C10 | C8 | C9 | N9 | 40.9° | 25.8° |
| C8 | C10 | C11 | H101 | 125.2° | 120.0° |
| C8 | C10 | C11 | H102 | 125.3° | 120.0° |
| C8 | C10 | H101 | H102 | 118.3° | 120.0° |
| C8 | C10 | C11 | H111 | 180.0° | 180.0° |
| C8 | C10 | C11 | H112 | 54.7° | 60.0° |
| C8 | C10 | C11 | H113 | 54.8° | 60.0° |
| C10 | C8 | C12 | H121 | 61.4° | 60.0° |
| C10 | C8 | C12 | H122 | 63.8° | 179.9° |
| C10 | C8 | C12 | H123 | 173.3° | 60.0° |
| C12 | C8 | C9 | N9 | 80.4° | 94.2° |
| C12 | C8 | C10 | C11 | 54.4° | 60.0° |
| C12 | C8 | C10 | H101 | 70.9° | 180.0° |
| C12 | C8 | C10 | H102 | 179.7° | 60.0° |
| C8 | C12 | H121 | H122 | 125.2° | 120.0° |
| C8 | C12 | H121 | H123 | 125.3° | 120.0° |
| C8 | C12 | H122 | H123 | 118.4° | 120.0° |
| C11 | C10 | H101 | H102 | 118.3° | 120.0° |
| C10 | C11 | H111 | H112 | 125.3° | 120.0° |
| C10 | C11 | H111 | H113 | 125.2° | 120.0° |
| C10 | C11 | H112 | H113 | 118.3° | 120.0° |
| H101 | C10 | C11 | H111 | 54.7° | 60.0° |
| H101 | C10 | C11 | H112 | 180.0° | 180.0° |
| H101 | C10 | C11 | H113 | 70.5° | 60.0° |
| H102 | C10 | C11 | H111 | 54.7° | 60.0° |
| H102 | C10 | C11 | H112 | 70.6° | 60.0° |
| H102 | C10 | C11 | H113 | 179.9° | 180.0° |
| H111 | C11 | H112 | H113 | 118.3° | 120.0° |
| H121 | C12 | H122 | H123 | 118.4° | 119.9° |
| N13 | C14 | C15 | H141 | 125.3° | 120.0° |
| N13 | C14 | C15 | H142 | 125.2° | 120.0° |
| N13 | C14 | H141 | H142 | 116.7° | 120.0° |
| N13 | C14 | C15 | H151 | 180.0° | 179.9° |
| N13 | C14 | C15 | H152 | 54.8° | 59.9° |
| N13 | C14 | C15 | H153 | 54.7° | 60.0° |
| HN3 | N13 | C14 | C15 | 49.2° | 0.1° |
| HN3 | N13 | C14 | H141 | 76.1° | 120.1° |
| HN3 | N13 | C14 | H142 | 174.5° | 119.9° |
| C15 | C14 | H141 | H142 | 116.8° | 120.1° |
| C14 | C15 | H151 | H152 | 125.2° | 120.0° |
| C14 | C15 | H151 | H153 | 125.2° | 120.0° |
| C14 | C15 | H152 | H153 | 116.7° | 120.0° |
| H141 | C14 | C15 | H151 | 54.7° | 60.0° |
| H141 | C14 | C15 | H152 | 180.0° | 60.0° |
| H141 | C14 | C15 | H153 | 70.5° | 180.0° |
| H142 | C14 | C15 | H151 | 54.8° | 60.1° |
| H142 | C14 | C15 | H152 | 70.5° | 179.9° |
| H142 | C14 | C15 | H153 | 180.0° | 59.9° |
| H151 | C15 | H152 | H153 | 116.8° | 120.0° |
