MX3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.47Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.48Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.61Å | |
| C2 | C3 | doub | 1.38Å | 1.44Å | Aromatic |
| C2 | H20 | sing | 1.08Å | 1.08Å | |
| N | N2 | sing | 1.37Å | 1.43Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| C3 | C4 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.45Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.48Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | N3 | sing | 1.46Å | 1.51Å | |
| C7 | H7C1 | sing | 1.09Å | 1.10Å | |
| C7 | H7C2 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.56Å | |
| C9 | C15 | sing | 1.51Å | 1.47Å | |
| C9 | H9C1 | sing | 1.09Å | 1.10Å | |
| C9 | H9C2 | sing | 1.09Å | 1.10Å | |
| C10 | C | sing | 1.51Å | 1.49Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C | N2 | sing | 1.35Å | 1.37Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C15 | N3 | sing | 1.35Å | 1.44Å | |
| C15 | O4 | doub | 1.21Å | 1.25Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | N2 | sing | 1.47Å | 1.48Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | O7 | doub | 1.21Å | 1.25Å | |
| C13 | O8 | sing | 1.34Å | 1.27Å | |
| C14 | N3 | sing | 1.47Å | 1.50Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| O8 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.3° | 120.0° |
| C2 | C1 | C7 | 114.7° | 120.0° |
| C1 | C2 | C3 | 121.9° | 120.0° |
| C1 | C2 | H20 | 119.0° | 119.9° |
| C6 | C1 | C7 | 127.0° | 120.0° |
| C1 | C6 | C5 | 118.6° | 120.0° |
| C1 | C6 | H6 | 120.7° | 120.0° |
| C1 | C7 | N3 | 103.4° | 109.5° |
| C1 | C7 | H7C1 | 112.9° | 109.5° |
| C1 | C7 | H7C2 | 111.5° | 109.4° |
| C3 | C2 | H20 | 119.1° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| N2 | N | H | 109.5° | 106.7° |
| N2 | N | H2 | 109.5° | 106.7° |
| N | N2 | C | 125.0° | 120.0° |
| N | N2 | C12 | 115.3° | 120.0° |
| H | N | H2 | 109.5° | 106.8° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C3 | C4 | H4 | 119.6° | 120.0° |
| C5 | C4 | H4 | 119.6° | 120.0° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| C5 | C6 | H6 | 120.7° | 120.0° |
| N3 | C7 | H7C1 | 112.8° | 109.5° |
| N3 | C7 | H7C2 | 111.5° | 109.5° |
| C7 | N3 | C15 | 117.6° | 120.0° |
| C7 | N3 | C14 | 117.6° | 120.1° |
| H7C1 | C7 | H7C2 | 104.9° | 109.5° |
| C10 | C9 | C15 | 119.2° | 109.5° |
| C10 | C9 | H9C1 | 104.1° | 109.5° |
| C10 | C9 | H9C2 | 106.3° | 109.5° |
| C9 | C10 | C | 100.4° | 109.4° |
| C9 | C10 | H101 | 114.5° | 109.4° |
| C9 | C10 | H102 | 112.6° | 109.4° |
| C15 | C9 | H9C1 | 104.1° | 109.5° |
| C15 | C9 | H9C2 | 106.4° | 109.4° |
| C9 | C15 | N3 | 133.1° | 120.0° |
| C9 | C15 | O4 | 104.8° | 120.0° |
| H9C1 | C9 | H9C2 | 117.5° | 109.5° |
| C | C10 | H101 | 114.5° | 109.5° |
| C | C10 | H102 | 112.6° | 109.5° |
| C10 | C | N2 | 125.0° | 120.0° |
| C10 | C | O | 112.8° | 120.0° |
| H101 | C10 | H102 | 102.7° | 109.5° |
| N2 | C | O | 122.2° | 120.0° |
| C | N2 | C12 | 119.7° | 120.0° |
| N3 | C15 | O4 | 122.1° | 120.0° |
| C15 | N3 | C14 | 124.8° | 120.0° |
| C13 | C12 | N2 | 110.5° | 109.5° |
| C13 | C12 | H121 | 108.9° | 109.5° |
| C13 | C12 | H122 | 109.1° | 109.5° |
| C12 | C13 | O7 | 118.2° | 120.0° |
| C12 | C13 | O8 | 118.5° | 120.0° |
| N2 | C12 | H121 | 108.9° | 109.4° |
| N2 | C12 | H122 | 109.2° | 109.4° |
| H121 | C12 | H122 | 110.2° | 109.5° |
| O7 | C13 | O8 | 123.2° | 120.0° |
| C13 | O8 | H8 | 109.5° | 120.0° |
| N3 | C14 | H141 | 109.4° | 109.5° |
| N3 | C14 | H142 | 109.4° | 109.4° |
| N3 | C14 | H143 | 109.5° | 109.4° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.4° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.8° | 179.7° |
| C1 | C2 | C3 | H20 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 0.0° | 0.4° |
| C1 | C2 | C3 | H3 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.0° | 0.3° |
| C2 | C1 | C6 | H6 | 179.9° | 179.7° |
| C2 | C1 | C7 | N3 | 98.0° | 90.2° |
| C2 | C1 | C7 | H7C1 | 139.8° | 149.7° |
| C2 | C1 | C7 | H7C2 | 22.0° | 29.7° |
| C6 | C1 | C2 | C3 | 0.0° | 0.5° |
| C6 | C1 | C2 | H20 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C1 | C7 | N3 | 81.9° | 90.0° |
| C6 | C1 | C7 | H7C1 | 40.3° | 30.0° |
| C6 | C1 | C7 | H7C2 | 158.1° | 150.0° |
| C7 | C1 | C2 | C3 | 179.8° | 179.8° |
| C7 | C1 | C2 | H20 | 0.2° | 0.2° |
| C7 | C1 | C6 | C5 | 179.8° | 180.0° |
| C7 | C1 | C6 | H6 | 0.2° | 0.0° |
| C1 | C7 | N3 | H7C1 | 122.2° | 120.1° |
| C1 | C7 | N3 | H7C2 | 120.0° | 120.0° |
| C1 | C7 | H7C1 | H7C2 | 121.6° | 120.0° |
| C1 | C7 | N3 | C15 | 90.5° | 90.0° |
| C1 | C7 | N3 | C14 | 89.5° | 90.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| H20 | C2 | C3 | C4 | 180.0° | 180.0° |
| H20 | C2 | C3 | H3 | 0.0° | 0.1° |
| N2 | N | H | H2 | 120.1° | 113.8° |
| N | N2 | C | C10 | 0.0° | 0.0° |
| N | N2 | C | C12 | 179.8° | 180.0° |
| N | N2 | C | O | 179.9° | 180.0° |
| N | N2 | C12 | C13 | 66.3° | 90.0° |
| N | N2 | C12 | H121 | 174.1° | 30.0° |
| N | N2 | C12 | H122 | 53.7° | 150.0° |
| H | N | N2 | C | 7.0° | 0.0° |
| H | N | N2 | C12 | 172.7° | 179.9° |
| H2 | N | N2 | C | 113.0° | 113.8° |
| H2 | N | N2 | C12 | 67.3° | 66.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| N3 | C7 | H7C1 | H7C2 | 121.6° | 120.0° |
| C7 | N3 | C15 | C9 | 179.9° | 180.0° |
| C7 | N3 | C15 | C14 | 180.0° | 180.0° |
| C7 | N3 | C15 | O4 | 0.1° | 0.0° |
| C7 | N3 | C14 | H141 | 146.6° | 180.0° |
| C7 | N3 | C14 | H142 | 26.6° | 59.9° |
| C7 | N3 | C14 | H143 | 93.4° | 60.0° |
| H7C1 | C7 | N3 | C15 | 31.7° | 30.0° |
| H7C1 | C7 | N3 | C14 | 148.3° | 150.0° |
| H7C2 | C7 | N3 | C15 | 149.5° | 150.0° |
| H7C2 | C7 | N3 | C14 | 30.5° | 30.0° |
| C10 | C9 | C15 | H9C1 | 115.3° | 120.0° |
| C10 | C9 | C15 | H9C2 | 120.0° | 120.0° |
| C10 | C9 | H9C1 | H9C2 | 117.2° | 120.1° |
| C9 | C10 | C | H101 | 123.2° | 120.0° |
| C9 | C10 | C | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H102 | 122.4° | 120.0° |
| C9 | C10 | C | N2 | 77.3° | 180.0° |
| C9 | C10 | C | O | 102.8° | 0.0° |
| C10 | C9 | C15 | N3 | 59.3° | 180.0° |
| C10 | C9 | C15 | O4 | 120.9° | 0.0° |
| C15 | C9 | H9C1 | H9C2 | 117.2° | 120.0° |
| C15 | C9 | C10 | C | 149.8° | 180.0° |
| C15 | C9 | C10 | H101 | 26.7° | 60.0° |
| C15 | C9 | C10 | H102 | 90.2° | 60.0° |
| C9 | C15 | N3 | O4 | 179.8° | 180.0° |
| C9 | C15 | N3 | C14 | 0.1° | 0.0° |
| H9C1 | C9 | C10 | C | 34.5° | 60.0° |
| H9C1 | C9 | C10 | H101 | 88.6° | 180.0° |
| H9C1 | C9 | C10 | H102 | 154.5° | 60.0° |
| H9C1 | C9 | C15 | N3 | 56.1° | 60.0° |
| H9C1 | C9 | C15 | O4 | 123.8° | 120.0° |
| H9C2 | C9 | C10 | C | 90.1° | 60.0° |
| H9C2 | C9 | C10 | H101 | 146.7° | 60.0° |
| H9C2 | C9 | C10 | H102 | 29.9° | 180.0° |
| H9C2 | C9 | C15 | N3 | 179.3° | 60.0° |
| H9C2 | C9 | C15 | O4 | 0.9° | 120.0° |
| C | C10 | H101 | H102 | 122.4° | 120.1° |
| C10 | C | N2 | O | 179.9° | 180.0° |
| C10 | C | N2 | C12 | 179.8° | 180.0° |
| H101 | C10 | C | N2 | 159.5° | 60.0° |
| H101 | C10 | C | O | 20.3° | 120.0° |
| H102 | C10 | C | N2 | 42.7° | 60.1° |
| H102 | C10 | C | O | 137.2° | 120.0° |
| C | N2 | C12 | C13 | 113.9° | 90.0° |
| C | N2 | C12 | H121 | 5.7° | 150.0° |
| C | N2 | C12 | H122 | 126.1° | 30.0° |
| O | C | N2 | C12 | 0.1° | 0.0° |
| C15 | N3 | C14 | H141 | 33.3° | 0.0° |
| C15 | N3 | C14 | H142 | 153.3° | 120.1° |
| C15 | N3 | C14 | H143 | 86.6° | 120.0° |
| O4 | C15 | N3 | C14 | 179.9° | 180.0° |
| C13 | C12 | N2 | H121 | 119.6° | 120.0° |
| C13 | C12 | N2 | H122 | 120.0° | 120.0° |
| C13 | C12 | H121 | H122 | 119.7° | 120.1° |
| C12 | C13 | O7 | O8 | 179.8° | 180.0° |
| C12 | C13 | O8 | H8 | 179.8° | 180.0° |
| N2 | C12 | H121 | H122 | 119.7° | 119.9° |
| N2 | C12 | C13 | O7 | 159.1° | 0.1° |
| N2 | C12 | C13 | O8 | 21.1° | 180.0° |
| H121 | C12 | C13 | O7 | 81.3° | 120.0° |
| H121 | C12 | C13 | O8 | 98.5° | 60.0° |
| H122 | C12 | C13 | O7 | 39.1° | 119.9° |
| H122 | C12 | C13 | O8 | 141.1° | 60.0° |
| O7 | C13 | O8 | H8 | 0.0° | 0.0° |
| N3 | C14 | H141 | H142 | 120.0° | 120.0° |
| N3 | C14 | H141 | H143 | 120.0° | 120.0° |
| N3 | C14 | H142 | H143 | 120.0° | 119.9° |
| H141 | C14 | H142 | H143 | 120.0° | 120.1° |
