ATZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.32Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.37Å | Aromatic |
| C2 | CL2 | sing | 1.74Å | 1.75Å | |
| C2 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | N5 | sing | 1.33Å | 1.33Å | Aromatic |
| C4 | N7 | sing | 1.38Å | 1.36Å | |
| N5 | C6 | doub | 1.33Å | 1.33Å | Aromatic |
| C6 | N11 | sing | 1.38Å | 1.35Å | |
| N7 | C8 | sing | 1.46Å | 1.46Å | |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | C10 | sing | 1.53Å | 1.51Å | |
| C8 | H8 | sing | 1.09Å | 1.12Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C9 | H93 | sing | 1.09Å | 1.11Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.11Å | |
| N11 | C12 | sing | 1.47Å | 1.46Å | |
| N11 | H11 | sing | 0.97Å | 1.02Å | |
| C12 | C13 | sing | 1.53Å | 1.48Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C13 | H133 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 111.6° | 120.1° |
| N1 | C2 | CL2 | 114.0° | 120.0° |
| N1 | C2 | N3 | 130.8° | 120.1° |
| N1 | C6 | N5 | 125.6° | 119.9° |
| N1 | C6 | N11 | 116.1° | 120.1° |
| CL2 | C2 | N3 | 115.2° | 120.0° |
| C2 | N3 | C4 | 111.2° | 120.1° |
| N3 | C4 | N5 | 125.3° | 119.9° |
| N3 | C4 | N7 | 118.6° | 120.1° |
| N5 | C4 | N7 | 116.1° | 120.0° |
| C4 | N5 | C6 | 115.4° | 119.8° |
| C4 | N7 | C8 | 129.4° | 120.0° |
| C4 | N7 | HN7 | 105.2° | 120.0° |
| N5 | C6 | N11 | 118.3° | 120.0° |
| C6 | N11 | C12 | 125.9° | 120.0° |
| C6 | N11 | H11 | 106.4° | 120.0° |
| C8 | N7 | HN7 | 105.2° | 120.0° |
| N7 | C8 | C9 | 113.3° | 109.5° |
| N7 | C8 | C10 | 110.7° | 109.5° |
| N7 | C8 | H8 | 108.4° | 109.5° |
| C9 | C8 | C10 | 115.7° | 109.5° |
| C9 | C8 | H8 | 102.4° | 109.5° |
| C8 | C9 | H91 | 113.3° | 109.5° |
| C8 | C9 | H92 | 110.8° | 109.5° |
| C8 | C9 | H93 | 110.8° | 109.5° |
| C10 | C8 | H8 | 105.4° | 109.5° |
| C8 | C10 | H101 | 110.8° | 109.5° |
| C8 | C10 | H102 | 111.8° | 109.5° |
| C8 | C10 | H103 | 111.7° | 109.5° |
| H91 | C9 | H92 | 110.8° | 109.4° |
| H91 | C9 | H93 | 110.8° | 109.5° |
| H92 | C9 | H93 | 99.5° | 109.5° |
| H101 | C10 | H102 | 111.6° | 109.4° |
| H101 | C10 | H103 | 111.7° | 109.4° |
| H102 | C10 | H103 | 98.7° | 109.6° |
| C12 | N11 | H11 | 106.4° | 120.0° |
| N11 | C12 | C13 | 107.9° | 109.4° |
| N11 | C12 | H121 | 112.8° | 109.4° |
| N11 | C12 | H122 | 112.7° | 109.5° |
| C13 | C12 | H121 | 112.8° | 109.4° |
| C13 | C12 | H122 | 112.8° | 109.5° |
| C12 | C13 | H131 | 107.9° | 109.5° |
| C12 | C13 | H132 | 112.7° | 109.5° |
| C12 | C13 | H133 | 112.7° | 109.5° |
| H121 | C12 | H122 | 97.6° | 109.5° |
| H131 | C13 | H132 | 112.8° | 109.4° |
| H131 | C13 | H133 | 112.8° | 109.5° |
| H132 | C13 | H133 | 97.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | CL2 | N3 | 179.3° | 180.0° |
| N1 | C2 | N3 | C4 | 0.4° | 0.1° |
| C2 | N1 | C6 | N5 | 0.1° | 0.3° |
| C2 | N1 | C6 | N11 | 180.0° | 179.9° |
| C6 | N1 | C2 | CL2 | 179.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.2° | 0.0° |
| N1 | C6 | N5 | C4 | 0.2° | 0.5° |
| N1 | C6 | N5 | N11 | 179.9° | 179.6° |
| N1 | C6 | N11 | C12 | 0.2° | 0.1° |
| N1 | C6 | N11 | H11 | 125.1° | 180.0° |
| CL2 | C2 | N3 | C4 | 178.8° | 180.0° |
| C2 | N3 | C4 | N5 | 0.3° | 0.2° |
| C2 | N3 | C4 | N7 | 179.3° | 179.9° |
| N3 | C4 | N5 | N7 | 179.5° | 179.7° |
| N3 | C4 | N5 | C6 | 0.0° | 0.5° |
| N3 | C4 | N7 | C8 | 0.6° | 0.0° |
| N3 | C4 | N7 | HN7 | 124.7° | 179.9° |
| C4 | N5 | C6 | N11 | 179.9° | 179.8° |
| N5 | C4 | N7 | C8 | 179.8° | 179.7° |
| N5 | C4 | N7 | HN7 | 54.9° | 0.3° |
| N7 | C4 | N5 | C6 | 179.6° | 179.8° |
| C4 | N7 | C8 | HN7 | 125.2° | 179.9° |
| C4 | N7 | C8 | C9 | 52.1° | 150.0° |
| C4 | N7 | C8 | C10 | 79.8° | 90.0° |
| C4 | N7 | C8 | H8 | 165.0° | 30.1° |
| N5 | C6 | N11 | C12 | 179.7° | 179.7° |
| N5 | C6 | N11 | H11 | 55.0° | 0.4° |
| C6 | N11 | C12 | H11 | 125.2° | 179.9° |
| C6 | N11 | C12 | C13 | 176.9° | 179.9° |
| C6 | N11 | C12 | H121 | 57.8° | 60.0° |
| C6 | N11 | C12 | H122 | 51.6° | 60.0° |
| N7 | C8 | C9 | C10 | 129.5° | 120.0° |
| N7 | C8 | C9 | H8 | 116.5° | 120.0° |
| N7 | C8 | C10 | H8 | 117.0° | 120.0° |
| N7 | C8 | C9 | H91 | 180.0° | 180.0° |
| N7 | C8 | C9 | H92 | 54.7° | 60.0° |
| N7 | C8 | C9 | H93 | 54.7° | 60.0° |
| N7 | C8 | C10 | H101 | 180.0° | 60.0° |
| N7 | C8 | C10 | H102 | 54.8° | 59.9° |
| N7 | C8 | C10 | H103 | 54.7° | 179.9° |
| HN7 | N7 | C8 | C9 | 73.1° | 30.0° |
| HN7 | N7 | C8 | C10 | 154.9° | 90.0° |
| HN7 | N7 | C8 | H8 | 39.7° | 150.0° |
| C9 | C8 | C10 | H8 | 112.3° | 120.0° |
| C8 | C9 | H91 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H93 | 125.2° | 120.0° |
| C8 | C9 | H92 | H93 | 116.7° | 120.0° |
| C9 | C8 | C10 | H101 | 49.3° | 60.0° |
| C9 | C8 | C10 | H102 | 75.9° | 179.9° |
| C9 | C8 | C10 | H103 | 174.6° | 59.9° |
| C10 | C8 | C9 | H91 | 50.5° | 60.0° |
| C10 | C8 | C9 | H92 | 175.8° | 179.9° |
| C10 | C8 | C9 | H93 | 74.7° | 60.0° |
| C8 | C10 | H101 | H102 | 125.3° | 119.9° |
| C8 | C10 | H101 | H103 | 125.3° | 120.0° |
| C8 | C10 | H102 | H103 | 117.7° | 120.1° |
| H8 | C8 | C9 | H91 | 63.5° | 60.0° |
| H8 | C8 | C9 | H92 | 61.8° | 60.0° |
| H8 | C8 | C9 | H93 | 171.2° | 180.0° |
| H8 | C8 | C10 | H101 | 63.0° | 180.0° |
| H8 | C8 | C10 | H102 | 171.8° | 60.1° |
| H8 | C8 | C10 | H103 | 62.3° | 60.0° |
| H91 | C9 | H92 | H93 | 116.6° | 120.0° |
| H101 | C10 | H102 | H103 | 117.6° | 119.9° |
| N11 | C12 | C13 | H121 | 125.3° | 119.9° |
| N11 | C12 | C13 | H122 | 125.2° | 120.0° |
| N11 | C12 | H121 | H122 | 118.6° | 120.0° |
| N11 | C12 | C13 | H131 | 180.0° | 180.0° |
| N11 | C12 | C13 | H132 | 54.7° | 60.0° |
| N11 | C12 | C13 | H133 | 54.8° | 60.0° |
| H11 | N11 | C12 | C13 | 57.9° | 0.0° |
| H11 | N11 | C12 | H121 | 67.4° | 119.9° |
| H11 | N11 | C12 | H122 | 176.8° | 120.1° |
| C13 | C12 | H121 | H122 | 118.8° | 120.1° |
| C12 | C13 | H131 | H132 | 125.2° | 120.0° |
| C12 | C13 | H131 | H133 | 125.2° | 120.1° |
| C12 | C13 | H132 | H133 | 118.7° | 120.0° |
| H121 | C12 | C13 | H131 | 54.7° | 60.1° |
| H121 | C12 | C13 | H132 | 180.0° | 59.9° |
| H121 | C12 | C13 | H133 | 70.5° | 179.9° |
| H122 | C12 | C13 | H131 | 54.7° | 60.0° |
| H122 | C12 | C13 | H132 | 70.5° | 180.0° |
| H122 | C12 | C13 | H133 | 180.0° | 60.0° |
| H131 | C13 | H132 | H133 | 118.8° | 120.0° |
