DZP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C12 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C12 | sing | 1.48Å | 1.52Å | |
| C5 | C13 | sing | 1.47Å | 1.49Å | |
| C5 | N15 | doub | 1.29Å | 1.31Å | |
| C6 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | C13 | sing | 1.39Å | 1.45Å | Aromatic |
| C6 | N2 | sing | 1.39Å | 1.46Å | |
| C7 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | CL | sing | 1.74Å | 1.76Å | |
| C11 | C12 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| N15 | C17 | sing | 1.46Å | 1.49Å | |
| C17 | C18 | sing | 1.50Å | 1.52Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | N2 | sing | 1.33Å | 1.40Å | |
| C18 | O1 | doub | 1.21Å | 1.22Å | |
| C20 | N2 | sing | 1.47Å | 1.48Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C11 | 120.6° | 120.2° |
| C2 | C1 | H1 | 119.7° | 119.9° |
| C1 | C2 | C3 | 119.6° | 120.2° |
| C1 | C2 | H2 | 120.2° | 119.9° |
| C11 | C1 | H1 | 119.7° | 120.0° |
| C1 | C11 | C12 | 120.5° | 119.9° |
| C1 | C11 | H11 | 119.8° | 120.0° |
| C3 | C2 | H2 | 120.2° | 119.9° |
| C2 | C3 | C4 | 120.8° | 120.2° |
| C2 | C3 | H3 | 119.6° | 119.9° |
| C4 | C3 | H3 | 119.6° | 119.9° |
| C3 | C4 | C12 | 120.5° | 119.9° |
| C3 | C4 | H4 | 119.7° | 120.1° |
| C12 | C4 | H4 | 119.7° | 120.1° |
| C4 | C12 | C5 | 122.6° | 120.1° |
| C4 | C12 | C11 | 118.0° | 119.7° |
| C12 | C5 | C13 | 118.7° | 117.5° |
| C12 | C5 | N15 | 117.9° | 117.6° |
| C5 | C12 | C11 | 119.4° | 120.2° |
| C13 | C5 | N15 | 123.4° | 124.9° |
| C5 | C13 | C6 | 121.8° | 123.0° |
| C5 | C13 | C14 | 119.3° | 117.7° |
| C5 | N15 | C17 | 119.0° | 121.8° |
| C7 | C6 | C13 | 118.0° | 119.4° |
| C7 | C6 | N2 | 119.7° | 117.1° |
| C6 | C7 | C8 | 121.4° | 120.6° |
| C6 | C7 | H7 | 119.3° | 119.7° |
| C13 | C6 | N2 | 122.3° | 123.5° |
| C6 | C13 | C14 | 118.9° | 119.4° |
| C6 | N2 | C18 | 123.5° | 125.2° |
| C6 | N2 | C20 | 120.1° | 117.5° |
| C8 | C7 | H7 | 119.3° | 119.7° |
| C7 | C8 | C9 | 119.1° | 120.1° |
| C7 | C8 | H8 | 120.5° | 119.9° |
| C9 | C8 | H8 | 120.5° | 120.0° |
| C8 | C9 | C14 | 120.6° | 120.0° |
| C8 | C9 | CL | 121.5° | 120.0° |
| C14 | C9 | CL | 117.8° | 120.0° |
| C9 | C14 | C13 | 122.0° | 120.5° |
| C9 | C14 | H14 | 119.0° | 119.7° |
| C12 | C11 | H11 | 119.7° | 120.1° |
| C13 | C14 | H14 | 119.0° | 119.7° |
| N15 | C17 | C18 | 107.8° | 108.9° |
| N15 | C17 | H171 | 112.8° | 109.6° |
| N15 | C17 | H172 | 112.8° | 109.5° |
| C18 | C17 | H171 | 112.8° | 109.6° |
| C18 | C17 | H172 | 112.8° | 109.6° |
| C17 | C18 | N2 | 115.8° | 121.6° |
| C17 | C18 | O1 | 121.9° | 119.2° |
| H171 | C17 | H172 | 97.6° | 109.7° |
| N2 | C18 | O1 | 122.3° | 119.2° |
| C18 | N2 | C20 | 116.4° | 117.4° |
| N2 | C20 | H201 | 120.0° | 109.5° |
| N2 | C20 | H202 | 108.4° | 109.4° |
| N2 | C20 | H203 | 108.4° | 109.4° |
| H201 | C20 | H202 | 108.4° | 109.5° |
| H201 | C20 | H203 | 108.4° | 109.5° |
| H202 | C20 | H203 | 101.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C11 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.3° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C11 | C12 | 0.1° | 0.1° |
| C2 | C1 | C11 | H11 | 179.9° | 179.9° |
| C11 | C1 | C2 | C3 | 0.1° | 0.1° |
| C11 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C11 | C12 | C4 | 0.1° | 0.3° |
| C1 | C11 | C12 | C5 | 179.9° | 180.0° |
| C1 | C11 | C12 | H11 | 180.0° | 180.0° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.1° |
| H1 | C1 | C11 | C12 | 179.9° | 180.0° |
| H1 | C1 | C11 | H11 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | C12 | 0.1° | 0.6° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| H2 | C2 | C3 | C4 | 179.9° | 179.7° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C12 | H4 | 180.0° | 179.4° |
| C3 | C4 | C12 | C5 | 179.9° | 179.7° |
| C3 | C4 | C12 | C11 | 0.0° | 0.6° |
| H3 | C3 | C4 | C12 | 179.9° | 179.7° |
| H3 | C3 | C4 | H4 | 0.1° | 0.3° |
| C4 | C12 | C5 | C11 | 179.8° | 179.8° |
| C4 | C12 | C5 | C13 | 36.9° | 156.1° |
| C4 | C12 | C5 | N15 | 141.9° | 23.9° |
| C4 | C12 | C11 | H11 | 179.9° | 179.8° |
| H4 | C4 | C12 | C5 | 0.1° | 0.3° |
| H4 | C4 | C12 | C11 | 180.0° | 180.0° |
| C12 | C5 | C13 | N15 | 178.7° | 180.0° |
| C12 | C5 | C13 | C6 | 135.1° | 139.5° |
| C5 | C12 | C11 | H11 | 0.1° | 0.0° |
| C12 | C5 | C13 | C14 | 46.5° | 40.3° |
| C12 | C5 | N15 | C17 | 178.6° | 179.7° |
| C5 | C13 | C6 | C7 | 179.7° | 179.7° |
| C5 | C13 | C6 | C14 | 178.3° | 179.8° |
| C5 | C13 | C6 | N2 | 0.2° | 0.1° |
| C5 | C13 | C14 | C9 | 180.0° | 179.9° |
| C13 | C5 | C12 | C11 | 143.0° | 23.7° |
| C5 | C13 | C14 | H14 | 0.0° | 0.1° |
| C13 | C5 | N15 | C17 | 0.1° | 0.4° |
| N15 | C5 | C13 | C6 | 43.6° | 40.6° |
| N15 | C5 | C12 | C11 | 38.3° | 156.4° |
| N15 | C5 | C13 | C14 | 134.8° | 139.6° |
| C5 | N15 | C17 | C18 | 74.4° | 63.7° |
| C5 | N15 | C17 | H171 | 160.3° | 56.2° |
| C5 | N15 | C17 | H172 | 50.8° | 176.5° |
| C7 | C6 | C13 | N2 | 179.5° | 179.6° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.8° | 0.0° |
| C6 | C7 | C8 | H8 | 179.2° | 179.9° |
| C7 | C6 | C13 | C14 | 1.9° | 0.5° |
| C7 | C6 | N2 | C18 | 135.9° | 139.5° |
| C7 | C6 | N2 | C20 | 41.8° | 40.7° |
| C13 | C6 | C7 | C8 | 1.6° | 0.4° |
| C13 | C6 | C7 | H7 | 178.4° | 179.7° |
| C6 | C13 | C14 | C9 | 1.6° | 0.3° |
| C6 | C13 | C14 | H14 | 178.4° | 179.7° |
| C13 | C6 | N2 | C18 | 44.5° | 40.0° |
| C13 | C6 | N2 | C20 | 137.7° | 139.7° |
| N2 | C6 | C7 | C8 | 178.9° | 180.0° |
| N2 | C6 | C7 | H7 | 1.1° | 0.2° |
| N2 | C6 | C13 | C14 | 178.6° | 179.9° |
| C6 | N2 | C18 | C17 | 3.8° | 2.5° |
| C6 | N2 | C18 | C20 | 177.8° | 179.7° |
| C6 | N2 | C18 | O1 | 177.8° | 177.5° |
| C6 | N2 | C20 | H201 | 180.0° | 179.7° |
| C6 | N2 | C20 | H202 | 54.7° | 60.2° |
| C6 | N2 | C20 | H203 | 54.7° | 59.8° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C14 | 0.4° | 0.2° |
| C7 | C8 | C9 | CL | 178.8° | 179.9° |
| H7 | C7 | C8 | C9 | 179.2° | 179.9° |
| H7 | C7 | C8 | H8 | 0.8° | 0.0° |
| C8 | C9 | C14 | CL | 178.5° | 179.9° |
| C8 | C9 | C14 | C13 | 0.8° | 0.0° |
| C8 | C9 | C14 | H14 | 179.2° | 180.0° |
| H8 | C8 | C9 | C14 | 179.6° | 179.9° |
| H8 | C8 | C9 | CL | 1.2° | 0.0° |
| C9 | C14 | C13 | H14 | 180.0° | 180.0° |
| CL | C9 | C14 | C13 | 179.3° | 180.0° |
| CL | C9 | C14 | H14 | 0.7° | 0.1° |
| N15 | C17 | C18 | H171 | 125.3° | 119.9° |
| N15 | C17 | C18 | H172 | 125.2° | 119.8° |
| N15 | C17 | H171 | H172 | 118.8° | 120.2° |
| N15 | C17 | C18 | N2 | 70.9° | 63.4° |
| N15 | C17 | C18 | O1 | 107.5° | 116.6° |
| C18 | C17 | H171 | H172 | 118.7° | 120.3° |
| C17 | C18 | N2 | O1 | 178.4° | 180.0° |
| C17 | C18 | N2 | C20 | 178.4° | 177.3° |
| H171 | C17 | C18 | N2 | 163.9° | 56.5° |
| H171 | C17 | C18 | O1 | 17.7° | 123.5° |
| H172 | C17 | C18 | N2 | 54.4° | 176.9° |
| H172 | C17 | C18 | O1 | 127.2° | 3.1° |
| C18 | N2 | C20 | H201 | 2.1° | 0.0° |
| C18 | N2 | C20 | H202 | 123.2° | 120.0° |
| C18 | N2 | C20 | H203 | 127.3° | 120.0° |
| O1 | C18 | N2 | C20 | 0.0° | 2.7° |
| N2 | C20 | H201 | H202 | 125.3° | 120.0° |
| N2 | C20 | H201 | H203 | 125.2° | 119.9° |
| N2 | C20 | H202 | H203 | 114.1° | 119.9° |
| H201 | C20 | H202 | H203 | 114.1° | 120.1° |
