AU4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | N15 | sing | 1.47Å | 1.46Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| N15 | C12 | sing | 1.40Å | 1.38Å | |
| N15 | C15 | sing | 1.47Å | 1.47Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C12 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | C13 | sing | 1.51Å | 1.49Å | |
| C13 | N8 | sing | 1.47Å | 1.42Å | |
| C13 | C4 | sing | 1.51Å | 1.47Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| N8 | HN81 | sing | 1.01Å | 1.00Å | |
| N8 | HN82 | sing | 1.01Å | 1.00Å | |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | N16 | sing | 1.40Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N16 | C16 | sing | 1.47Å | 1.46Å | |
| N16 | C17 | sing | 1.47Å | 1.47Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N15 | C14 | H141 | 109.5° | 109.4° |
| N15 | C14 | H142 | 109.5° | 109.4° |
| N15 | C14 | H143 | 109.4° | 109.4° |
| C14 | N15 | C12 | 117.2° | 120.0° |
| C14 | N15 | C15 | 121.9° | 120.0° |
| H141 | C14 | H142 | 109.4° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
| C12 | N15 | C15 | 120.8° | 120.0° |
| N15 | C12 | C7 | 129.2° | 120.1° |
| N15 | C12 | C11 | 121.1° | 120.1° |
| N15 | C15 | H151 | 109.5° | 109.4° |
| N15 | C15 | H152 | 109.4° | 109.4° |
| N15 | C15 | H153 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| C7 | C12 | C11 | 109.4° | 119.8° |
| C12 | C7 | C8 | 124.2° | 120.0° |
| C12 | C7 | H7 | 117.9° | 120.0° |
| C12 | C11 | C10 | 125.8° | 119.9° |
| C12 | C11 | H11 | 117.1° | 120.1° |
| C8 | C7 | H7 | 117.9° | 120.0° |
| C7 | C8 | C9 | 124.8° | 120.0° |
| C7 | C8 | H8 | 117.6° | 120.0° |
| C9 | C8 | H8 | 117.6° | 120.0° |
| C8 | C9 | C10 | 110.0° | 120.2° |
| C8 | C9 | C13 | 123.1° | 119.9° |
| C10 | C11 | H11 | 117.1° | 120.0° |
| C11 | C10 | C9 | 125.3° | 120.1° |
| C11 | C10 | H10 | 117.4° | 119.9° |
| C9 | C10 | H10 | 117.4° | 120.0° |
| C10 | C9 | C13 | 126.5° | 119.9° |
| C9 | C13 | N8 | 118.5° | 109.5° |
| C9 | C13 | C4 | 120.0° | 109.5° |
| C9 | C13 | H13 | 93.9° | 109.5° |
| N8 | C13 | C4 | 117.8° | 109.5° |
| N8 | C13 | H13 | 99.6° | 109.5° |
| C13 | N8 | HN81 | 109.5° | 111.0° |
| C13 | N8 | HN82 | 109.5° | 111.0° |
| C4 | C13 | H13 | 95.8° | 109.4° |
| C13 | C4 | C5 | 123.4° | 119.9° |
| C13 | C4 | C3 | 125.7° | 120.0° |
| HN81 | N8 | HN82 | 109.4° | 111.0° |
| C5 | C4 | C3 | 110.5° | 120.1° |
| C4 | C5 | C6 | 123.7° | 120.1° |
| C4 | C5 | H5 | 118.2° | 120.0° |
| C4 | C3 | C2 | 125.5° | 120.1° |
| C4 | C3 | H3 | 117.3° | 119.9° |
| C6 | C5 | H5 | 118.2° | 120.0° |
| C5 | C6 | C1 | 125.9° | 119.9° |
| C5 | C6 | H6 | 117.1° | 120.1° |
| C1 | C6 | H6 | 117.1° | 120.0° |
| C6 | C1 | N16 | 128.8° | 120.1° |
| C6 | C1 | C2 | 108.6° | 119.9° |
| N16 | C1 | C2 | 122.6° | 120.1° |
| C1 | N16 | C16 | 117.7° | 120.0° |
| C1 | N16 | C17 | 120.4° | 120.0° |
| C1 | C2 | C3 | 125.9° | 119.9° |
| C1 | C2 | H2 | 117.1° | 120.1° |
| C3 | C2 | H2 | 117.1° | 120.0° |
| C2 | C3 | H3 | 117.2° | 119.9° |
| C16 | N16 | C17 | 121.9° | 120.0° |
| N16 | C16 | H161 | 109.5° | 109.5° |
| N16 | C16 | H162 | 109.4° | 109.5° |
| N16 | C16 | H163 | 109.5° | 109.4° |
| N16 | C17 | H171 | 109.5° | 109.5° |
| N16 | C17 | H172 | 109.5° | 109.5° |
| N16 | C17 | H173 | 109.4° | 109.4° |
| H171 | C17 | H172 | 109.4° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C14 | H141 | H142 | 120.0° | 120.0° |
| N15 | C14 | H141 | H143 | 120.0° | 120.0° |
| N15 | C14 | H142 | H143 | 120.0° | 120.0° |
| C14 | N15 | C12 | C15 | 176.4° | 180.0° |
| C14 | N15 | C15 | H151 | 96.3° | 90.0° |
| C14 | N15 | C15 | H152 | 143.7° | 150.0° |
| C14 | N15 | C15 | H153 | 23.7° | 30.0° |
| C14 | N15 | C12 | C7 | 4.7° | 0.0° |
| C14 | N15 | C12 | C11 | 178.0° | 179.8° |
| H141 | C14 | H142 | H143 | 120.0° | 120.1° |
| H141 | C14 | N15 | C12 | 150.2° | 90.0° |
| H141 | C14 | N15 | C15 | 26.2° | 90.0° |
| H142 | C14 | N15 | C12 | 89.9° | 150.0° |
| H142 | C14 | N15 | C15 | 93.8° | 30.0° |
| H143 | C14 | N15 | C12 | 30.2° | 30.0° |
| H143 | C14 | N15 | C15 | 146.2° | 150.0° |
| C12 | N15 | C15 | H151 | 79.9° | 90.0° |
| C12 | N15 | C15 | H152 | 40.1° | 30.0° |
| C12 | N15 | C15 | H153 | 160.1° | 150.0° |
| N15 | C12 | C7 | C11 | 173.9° | 179.8° |
| N15 | C12 | C7 | C8 | 178.4° | 180.0° |
| N15 | C12 | C7 | H7 | 1.6° | 0.0° |
| N15 | C12 | C11 | C10 | 177.9° | 180.0° |
| N15 | C12 | C11 | H11 | 2.1° | 0.1° |
| N15 | C15 | H151 | H152 | 120.0° | 120.0° |
| N15 | C15 | H151 | H153 | 120.0° | 120.0° |
| N15 | C15 | H152 | H153 | 120.0° | 120.0° |
| C15 | N15 | C12 | C7 | 178.9° | 180.0° |
| C15 | N15 | C12 | C11 | 5.6° | 0.2° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| C12 | C7 | C8 | H7 | 180.0° | 180.0° |
| C12 | C7 | C8 | C9 | 1.2° | 0.0° |
| C12 | C7 | C8 | H8 | 178.8° | 179.9° |
| C7 | C12 | C11 | C10 | 7.6° | 0.2° |
| C7 | C12 | C11 | H11 | 172.4° | 179.7° |
| C11 | C12 | C7 | C8 | 4.5° | 0.3° |
| C11 | C12 | C7 | H7 | 175.5° | 179.8° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 5.3° | 0.1° |
| C12 | C11 | C10 | H10 | 174.7° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 4.0° | 0.3° |
| C7 | C8 | C9 | C13 | 177.4° | 180.0° |
| H7 | C7 | C8 | C9 | 178.8° | 180.0° |
| H7 | C7 | C8 | H8 | 1.2° | 0.1° |
| C8 | C9 | C10 | C11 | 1.1° | 0.3° |
| C8 | C9 | C10 | C13 | 173.1° | 179.7° |
| C8 | C9 | C10 | H10 | 178.9° | 179.7° |
| C8 | C9 | C13 | N8 | 21.3° | 140.0° |
| C8 | C9 | C13 | C4 | 179.2° | 100.0° |
| C8 | C9 | C13 | H13 | 81.8° | 20.0° |
| H8 | C8 | C9 | C10 | 176.0° | 179.7° |
| H8 | C8 | C9 | C13 | 2.6° | 0.1° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C13 | 174.2° | 180.0° |
| H11 | C11 | C10 | C9 | 174.7° | 180.0° |
| H11 | C11 | C10 | H10 | 5.3° | 0.0° |
| C10 | C9 | C13 | N8 | 166.4° | 39.7° |
| C10 | C9 | C13 | C4 | 8.5° | 80.3° |
| C10 | C9 | C13 | H13 | 90.4° | 159.7° |
| H10 | C10 | C9 | C13 | 5.8° | 0.1° |
| C9 | C13 | N8 | C4 | 158.4° | 120.0° |
| C9 | C13 | N8 | H13 | 99.8° | 120.0° |
| C9 | C13 | C4 | H13 | 97.9° | 120.0° |
| C9 | C13 | N8 | HN81 | 95.3° | 64.0° |
| C9 | C13 | N8 | HN82 | 144.7° | 60.0° |
| C9 | C13 | C4 | C5 | 178.3° | 100.0° |
| C9 | C13 | C4 | C3 | 9.3° | 80.3° |
| N8 | C13 | C4 | H13 | 104.1° | 120.0° |
| C13 | N8 | HN81 | HN82 | 120.0° | 124.0° |
| N8 | C13 | C4 | C5 | 20.2° | 140.0° |
| N8 | C13 | C4 | C3 | 167.4° | 39.7° |
| C4 | C13 | N8 | HN81 | 106.3° | 176.0° |
| C4 | C13 | N8 | HN82 | 13.7° | 60.0° |
| C13 | C4 | C5 | C3 | 173.4° | 179.7° |
| C13 | C4 | C5 | C6 | 175.6° | 180.0° |
| C13 | C4 | C5 | H5 | 4.4° | 0.0° |
| C13 | C4 | C3 | C2 | 175.7° | 179.7° |
| C13 | C4 | C3 | H3 | 4.3° | 0.0° |
| H13 | C13 | N8 | HN81 | 4.5° | 56.1° |
| H13 | C13 | N8 | HN82 | 115.5° | 180.0° |
| H13 | C13 | C4 | C5 | 83.9° | 20.0° |
| H13 | C13 | C4 | C3 | 88.5° | 159.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.7° | 0.1° |
| C4 | C5 | C6 | H6 | 179.3° | 180.0° |
| C5 | C4 | C3 | C2 | 2.5° | 0.5° |
| C5 | C4 | C3 | H3 | 177.5° | 179.7° |
| C3 | C4 | C5 | C6 | 2.1° | 0.2° |
| C3 | C4 | C5 | H5 | 177.8° | 179.7° |
| C4 | C3 | C2 | C1 | 1.5° | 0.5° |
| C4 | C3 | C2 | H3 | 180.0° | 179.7° |
| C4 | C3 | C2 | H2 | 178.5° | 179.7° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | N16 | 179.9° | 180.0° |
| C5 | C6 | C1 | C2 | 0.6° | 0.1° |
| H5 | C5 | C6 | C1 | 179.2° | 180.0° |
| H5 | C5 | C6 | H6 | 0.7° | 0.1° |
| C6 | C1 | N16 | C2 | 179.5° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.2° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C6 | C1 | N16 | C16 | 0.1° | 0.0° |
| C6 | C1 | N16 | C17 | 179.8° | 180.0° |
| H6 | C6 | C1 | N16 | 0.1° | 0.0° |
| H6 | C6 | C1 | C2 | 179.4° | 180.0° |
| N16 | C1 | C2 | C3 | 179.8° | 179.7° |
| N16 | C1 | C2 | H2 | 0.2° | 0.0° |
| C1 | N16 | C16 | C17 | 179.9° | 180.0° |
| C1 | N16 | C17 | H171 | 97.9° | 60.0° |
| C1 | N16 | C17 | H172 | 142.1° | 180.0° |
| C1 | N16 | C17 | H173 | 22.1° | 60.0° |
| C1 | N16 | C16 | H161 | 16.7° | 90.0° |
| C1 | N16 | C16 | H162 | 136.7° | 150.0° |
| C1 | N16 | C16 | H163 | 103.3° | 30.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | H3 | 178.5° | 179.7° |
| C2 | C1 | N16 | C16 | 179.6° | 180.0° |
| C2 | C1 | N16 | C17 | 0.4° | 0.0° |
| H2 | C2 | C3 | H3 | 1.5° | 0.0° |
| C16 | N16 | C17 | H171 | 82.2° | 120.0° |
| C16 | N16 | C17 | H172 | 37.8° | 0.0° |
| C16 | N16 | C17 | H173 | 157.8° | 120.0° |
| N16 | C16 | H161 | H162 | 120.0° | 120.0° |
| N16 | C16 | H161 | H163 | 120.0° | 120.0° |
| N16 | C16 | H162 | H163 | 120.0° | 120.0° |
| N16 | C17 | H171 | H172 | 120.0° | 120.0° |
| N16 | C17 | H171 | H173 | 120.0° | 120.0° |
| N16 | C17 | H172 | H173 | 120.0° | 119.9° |
| C17 | N16 | C16 | H161 | 163.2° | 90.0° |
| C17 | N16 | C16 | H162 | 43.2° | 30.0° |
| C17 | N16 | C16 | H163 | 76.8° | 150.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
