T4E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | C5 | sing | 1.48Å | 1.49Å | |
| N4 | C5 | doub | 1.33Å | 1.36Å | Aromatic |
| N4 | C3 | sing | 1.33Å | 1.33Å | Aromatic |
| N3 | C3 | sing | 1.38Å | 1.35Å | |
| C5 | C6 | sing | 1.41Å | 1.43Å | Aromatic |
| C3 | N2 | doub | 1.33Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.48Å | |
| C6 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 1.34Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | CL1 | sing | 1.74Å | 1.73Å | |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | O1 | sing | 1.36Å | 1.36Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 119.8° | 120.3° |
| C16 | C15 | C14 | 119.8° | 120.1° |
| C15 | C16 | H4 | 120.1° | 119.9° |
| C16 | C15 | H8 | 120.1° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.1° |
| C17 | C16 | H4 | 120.1° | 119.8° |
| C16 | C17 | H5 | 120.0° | 120.0° |
| C15 | C14 | C13 | 121.6° | 119.9° |
| C15 | C14 | H7 | 119.2° | 120.0° |
| C14 | C15 | H8 | 120.1° | 119.9° |
| C17 | C18 | C13 | 121.5° | 119.9° |
| C18 | C17 | H5 | 120.0° | 119.9° |
| C17 | C18 | H6 | 119.3° | 120.1° |
| C14 | C13 | C18 | 117.4° | 119.7° |
| C14 | C13 | C5 | 120.3° | 120.1° |
| C13 | C14 | H7 | 119.2° | 120.1° |
| C18 | C13 | C5 | 122.3° | 120.1° |
| C13 | C18 | H6 | 119.2° | 120.1° |
| C13 | C5 | N4 | 114.7° | 120.8° |
| C13 | C5 | C6 | 126.1° | 120.7° |
| C5 | N4 | C3 | 116.1° | 119.5° |
| N4 | C5 | C6 | 119.2° | 118.5° |
| N4 | C3 | N3 | 116.1° | 119.5° |
| N4 | C3 | N2 | 127.5° | 121.0° |
| N3 | C3 | N2 | 116.4° | 119.5° |
| C3 | N3 | H9 | 109.5° | 120.0° |
| C3 | N3 | H10 | 109.5° | 120.0° |
| C5 | C6 | C7 | 126.6° | 120.6° |
| C5 | C6 | N1 | 119.4° | 118.9° |
| C3 | N2 | N1 | 117.7° | 121.6° |
| C7 | C6 | N1 | 114.1° | 120.5° |
| C6 | C7 | C8 | 121.8° | 120.1° |
| C6 | C7 | C12 | 120.0° | 120.1° |
| C6 | N1 | N2 | 120.1° | 120.5° |
| C8 | C7 | C12 | 118.2° | 119.9° |
| C7 | C8 | C9 | 121.1° | 119.9° |
| C7 | C8 | H3 | 119.5° | 120.0° |
| C7 | C12 | C11 | 121.2° | 119.9° |
| C7 | C12 | H2 | 119.4° | 120.0° |
| C8 | C9 | CL1 | 119.4° | 120.0° |
| C8 | C9 | C10 | 119.8° | 120.0° |
| C9 | C8 | H3 | 119.5° | 120.1° |
| C12 | C11 | C10 | 120.0° | 120.1° |
| C12 | C11 | H1 | 120.0° | 120.0° |
| C11 | C12 | H2 | 119.4° | 120.0° |
| CL1 | C9 | C10 | 120.8° | 120.0° |
| C9 | C10 | C11 | 119.6° | 120.1° |
| C9 | C10 | O1 | 120.9° | 119.9° |
| C11 | C10 | O1 | 119.4° | 120.0° |
| C10 | C11 | H1 | 120.0° | 119.9° |
| C10 | O1 | H11 | 109.5° | 114.0° |
| H9 | N3 | H10 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H4 | 180.0° | 179.7° |
| C16 | C15 | C14 | H8 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C15 | C16 | C17 | H5 | 179.9° | 180.0° |
| C16 | C15 | C14 | H7 | 179.8° | 180.0° |
| C17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 0.1° | 0.1° |
| C16 | C17 | C18 | H6 | 179.9° | 179.9° |
| C17 | C16 | C15 | H8 | 179.8° | 180.0° |
| C15 | C14 | C13 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 0.1° | 0.1° |
| C15 | C14 | C13 | C5 | 179.9° | 180.0° |
| C14 | C15 | C16 | H4 | 179.8° | 179.7° |
| C17 | C18 | C13 | C14 | 0.1° | 0.1° |
| C17 | C18 | C13 | H6 | 180.0° | 179.8° |
| C17 | C18 | C13 | C5 | 179.9° | 179.9° |
| C18 | C17 | C16 | H4 | 179.9° | 179.7° |
| C14 | C13 | C18 | C5 | 180.0° | 179.9° |
| C14 | C13 | C5 | N4 | 34.7° | 135.1° |
| C14 | C13 | C5 | C6 | 145.1° | 44.8° |
| C14 | C13 | C18 | H6 | 179.9° | 180.0° |
| C13 | C14 | C15 | H8 | 179.8° | 180.0° |
| C18 | C13 | C5 | N4 | 145.4° | 45.0° |
| C18 | C13 | C5 | C6 | 34.9° | 135.1° |
| C13 | C18 | C17 | H5 | 179.9° | 179.9° |
| C18 | C13 | C14 | H7 | 179.9° | 179.9° |
| C13 | C5 | N4 | C6 | 179.7° | 179.9° |
| C13 | C5 | N4 | C3 | 179.9° | 180.0° |
| C13 | C5 | C6 | C7 | 0.4° | 0.0° |
| C13 | C5 | C6 | N1 | 179.9° | 179.9° |
| C5 | C13 | C18 | H6 | 0.1° | 0.1° |
| C5 | C13 | C14 | H7 | 0.1° | 0.0° |
| C5 | N4 | C3 | N3 | 179.9° | 180.0° |
| C5 | N4 | C3 | N2 | 0.0° | 0.1° |
| N4 | C5 | C6 | C7 | 179.9° | 180.0° |
| N4 | C5 | C6 | N1 | 0.3° | 0.0° |
| N4 | C3 | N3 | N2 | 180.0° | 180.0° |
| C3 | N4 | C5 | C6 | 0.2° | 0.1° |
| N4 | C3 | N2 | N1 | 0.1° | 0.0° |
| N4 | C3 | N3 | H9 | 0.0° | 0.0° |
| N4 | C3 | N3 | H10 | 120.0° | 179.9° |
| N3 | C3 | N2 | N1 | 180.0° | 180.0° |
| C3 | N3 | H9 | H10 | 120.0° | 179.9° |
| C5 | C6 | C7 | N1 | 179.6° | 180.0° |
| C5 | C6 | N1 | N2 | 0.1° | 0.0° |
| C5 | C6 | C7 | C8 | 57.1° | 135.1° |
| C5 | C6 | C7 | C12 | 122.7° | 44.8° |
| C3 | N2 | N1 | C6 | 0.0° | 0.0° |
| N2 | C3 | N3 | H9 | 179.9° | 180.0° |
| N2 | C3 | N3 | H10 | 60.0° | 0.1° |
| C7 | C6 | N1 | N2 | 179.8° | 180.0° |
| C6 | C7 | C8 | C12 | 179.7° | 179.9° |
| C6 | C7 | C8 | C9 | 179.9° | 179.8° |
| C6 | C7 | C12 | C11 | 179.8° | 179.9° |
| C6 | C7 | C12 | H2 | 0.2° | 0.0° |
| C6 | C7 | C8 | H3 | 0.1° | 0.1° |
| N1 | C6 | C7 | C8 | 123.3° | 44.9° |
| N1 | C6 | C7 | C12 | 57.0° | 135.2° |
| C7 | C8 | C9 | H3 | 180.0° | 179.7° |
| C8 | C7 | C12 | C11 | 0.1° | 0.0° |
| C7 | C8 | C9 | CL1 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.6° |
| C8 | C7 | C12 | H2 | 179.9° | 179.9° |
| C12 | C7 | C8 | C9 | 0.1° | 0.3° |
| C7 | C12 | C11 | H2 | 180.0° | 179.9° |
| C7 | C12 | C11 | C10 | 0.0° | 0.0° |
| C7 | C12 | C11 | H1 | 180.0° | 179.9° |
| C12 | C7 | C8 | H3 | 179.9° | 180.0° |
| C8 | C9 | CL1 | C10 | 179.9° | 179.5° |
| C8 | C9 | C10 | C11 | 0.1° | 0.6° |
| C8 | C9 | C10 | O1 | 180.0° | 179.7° |
| C12 | C11 | C10 | C9 | 0.1° | 0.3° |
| C12 | C11 | C10 | H1 | 180.0° | 180.0° |
| C12 | C11 | C10 | O1 | 180.0° | 179.9° |
| CL1 | C9 | C10 | C11 | 179.8° | 180.0° |
| CL1 | C9 | C10 | O1 | 0.1° | 0.3° |
| CL1 | C9 | C8 | H3 | 0.0° | 0.2° |
| C9 | C10 | C11 | O1 | 179.9° | 179.7° |
| C9 | C10 | C11 | H1 | 179.9° | 179.8° |
| C10 | C9 | C8 | H3 | 180.0° | 179.7° |
| C9 | C10 | O1 | H11 | 180.0° | 90.3° |
| C10 | C11 | C12 | H2 | 180.0° | 179.9° |
| C11 | C10 | O1 | H11 | 0.1° | 90.0° |
| O1 | C10 | C11 | H1 | 0.0° | 0.1° |
| H1 | C11 | C12 | H2 | 0.0° | 0.0° |
| H4 | C16 | C17 | H5 | 0.1° | 0.3° |
| H4 | C16 | C15 | H8 | 0.2° | 0.3° |
| H5 | C17 | C18 | H6 | 0.1° | 0.1° |
| H7 | C14 | C15 | H8 | 0.2° | 0.0° |
