IET
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C7 | sing | 1.51Å | 1.58Å | |
| C1 | C2 | doub | 1.38Å | 1.46Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.44Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.39Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C2 | CL2 | sing | 1.74Å | 1.51Å | |
| C2 | C3 | sing | 1.38Å | 1.44Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | CL6 | sing | 1.74Å | 1.51Å | |
| C8 | N1 | sing | 1.38Å | 1.35Å | |
| C8 | N3 | doub | 1.29Å | 1.35Å | |
| N1 | C9 | sing | 1.35Å | 1.34Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C9 | N5 | sing | 1.35Å | 1.32Å | |
| C9 | S2 | doub | 1.71Å | 1.72Å | |
| N5 | C11 | sing | 1.39Å | 1.39Å | |
| N5 | HN5 | sing | 0.97Å | 1.02Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.46Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
| C14 | C17 | sing | 1.43Å | 1.45Å | |
| C15 | C16 | doub | 1.38Å | 1.45Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | N6 | trip | 1.14Å | 1.16Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C1 | C2 | 126.4° | 120.0° |
| C7 | C1 | C6 | 116.6° | 120.0° |
| C1 | C7 | C8 | 124.8° | 109.4° |
| C1 | C7 | H71 | 106.8° | 109.5° |
| C1 | C7 | H72 | 106.8° | 109.5° |
| C2 | C1 | C6 | 117.0° | 120.0° |
| C1 | C2 | CL2 | 123.6° | 120.0° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C1 | C6 | C5 | 121.5° | 120.0° |
| C1 | C6 | CL6 | 121.6° | 120.0° |
| C8 | C7 | H71 | 106.8° | 109.5° |
| C8 | C7 | H72 | 106.8° | 109.5° |
| C7 | C8 | N1 | 118.8° | 120.0° |
| C7 | C8 | N3 | 119.8° | 120.0° |
| H71 | C7 | H72 | 102.8° | 109.4° |
| CL2 | C2 | C3 | 116.2° | 120.0° |
| C2 | C3 | C4 | 120.6° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C4 | C3 | H3 | 119.4° | 120.0° |
| C3 | C4 | C5 | 119.3° | 120.0° |
| C3 | C4 | H4 | 121.1° | 120.0° |
| C5 | C4 | H4 | 119.6° | 120.0° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C4 | C5 | H5 | 118.8° | 120.0° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | CL6 | 116.8° | 120.0° |
| N1 | C8 | N3 | 121.5° | 120.0° |
| C8 | N1 | C9 | 121.4° | 119.9° |
| C8 | N1 | HN1 | 107.9° | 120.0° |
| C8 | N3 | HN3 | 14.2° | 120.0° |
| C9 | N1 | HN1 | 107.9° | 120.0° |
| N1 | C9 | N5 | 123.2° | 119.9° |
| N1 | C9 | S2 | 120.3° | 120.0° |
| N5 | C9 | S2 | 116.5° | 120.0° |
| C9 | N5 | C11 | 128.7° | 120.0° |
| C9 | N5 | HN5 | 112.7° | 120.0° |
| C11 | N5 | HN5 | 118.6° | 120.0° |
| N5 | C11 | C12 | 121.0° | 119.9° |
| N5 | C11 | C16 | 121.1° | 119.9° |
| C12 | C11 | C16 | 117.9° | 120.2° |
| C11 | C12 | C13 | 121.3° | 120.1° |
| C11 | C12 | H12 | 119.1° | 120.0° |
| C11 | C16 | C15 | 120.9° | 120.1° |
| C11 | C16 | H16 | 119.9° | 120.0° |
| C13 | C12 | H12 | 119.7° | 119.9° |
| C12 | C13 | C14 | 121.5° | 119.9° |
| C12 | C13 | H13 | 119.2° | 120.1° |
| C14 | C13 | H13 | 119.3° | 120.0° |
| C13 | C14 | C15 | 119.3° | 119.9° |
| C13 | C14 | C17 | 119.9° | 120.1° |
| C15 | C14 | C17 | 120.8° | 120.1° |
| C14 | C15 | C16 | 119.2° | 119.9° |
| C14 | C15 | H15 | 119.8° | 120.1° |
| C14 | C17 | N6 | 178.1° | 179.9° |
| C16 | C15 | H15 | 121.0° | 120.1° |
| C15 | C16 | H16 | 119.3° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C1 | C2 | C6 | 179.6° | 179.4° |
| C1 | C7 | C8 | H71 | 125.2° | 120.0° |
| C1 | C7 | C8 | H72 | 125.3° | 120.1° |
| C1 | C7 | H71 | H72 | 112.2° | 120.0° |
| C7 | C1 | C2 | CL2 | 0.3° | 0.3° |
| C7 | C1 | C2 | C3 | 179.7° | 180.0° |
| C7 | C1 | C6 | C5 | 179.8° | 180.0° |
| C7 | C1 | C6 | CL6 | 0.1° | 0.3° |
| C1 | C7 | C8 | N1 | 1.9° | 177.8° |
| C1 | C7 | C8 | N3 | 178.2° | 2.1° |
| C2 | C1 | C7 | C8 | 65.2° | 90.6° |
| C2 | C1 | C7 | H71 | 60.0° | 29.4° |
| C2 | C1 | C7 | H72 | 169.5° | 149.4° |
| C1 | C2 | CL2 | C3 | 179.9° | 179.7° |
| C1 | C2 | C3 | C4 | 0.2° | 0.3° |
| C1 | C2 | C3 | H3 | 179.8° | 179.7° |
| C2 | C1 | C6 | C5 | 0.2° | 0.6° |
| C2 | C1 | C6 | CL6 | 179.6° | 179.7° |
| C6 | C1 | C7 | C8 | 114.4° | 90.1° |
| C6 | C1 | C7 | H71 | 120.4° | 149.9° |
| C6 | C1 | C7 | H72 | 10.9° | 30.0° |
| C6 | C1 | C2 | CL2 | 179.8° | 179.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.6° |
| C1 | C6 | C5 | C4 | 0.1° | 0.3° |
| C1 | C6 | C5 | CL6 | 179.7° | 179.7° |
| C1 | C6 | C5 | H5 | 179.9° | 179.7° |
| C8 | C7 | H71 | H72 | 112.2° | 120.0° |
| C7 | C8 | N1 | N3 | 179.9° | 180.0° |
| C7 | C8 | N1 | C9 | 157.1° | 5.6° |
| C7 | C8 | N1 | HN1 | 77.7° | 174.4° |
| C7 | C8 | N3 | HN3 | 41.9° | 174.9° |
| H71 | C7 | C8 | N1 | 123.3° | 57.8° |
| H71 | C7 | C8 | N3 | 56.6° | 122.1° |
| H72 | C7 | C8 | N1 | 127.2° | 62.1° |
| H72 | C7 | C8 | N3 | 52.9° | 117.9° |
| CL2 | C2 | C3 | C4 | 179.8° | 180.0° |
| CL2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | H4 | 179.5° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| H3 | C3 | C4 | H4 | 0.4° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | CL6 | 179.8° | 180.0° |
| H4 | C4 | C5 | C6 | 179.6° | 180.0° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
| H5 | C5 | C6 | CL6 | 0.2° | 0.0° |
| C8 | N1 | C9 | HN1 | 125.2° | 179.9° |
| C8 | N1 | C9 | N5 | 119.8° | 174.3° |
| C8 | N1 | C9 | S2 | 60.4° | 5.8° |
| N1 | C8 | N3 | HN3 | 138.1° | 5.1° |
| N3 | C8 | N1 | C9 | 23.0° | 174.4° |
| N3 | C8 | N1 | HN1 | 102.2° | 5.6° |
| N1 | C9 | N5 | S2 | 179.8° | 179.9° |
| N1 | C9 | N5 | C11 | 1.5° | 178.2° |
| N1 | C9 | N5 | HN5 | 178.5° | 1.8° |
| HN1 | N1 | C9 | N5 | 114.9° | 5.6° |
| HN1 | N1 | C9 | S2 | 64.9° | 174.3° |
| C9 | N5 | C11 | HN5 | 180.0° | 180.0° |
| C9 | N5 | C11 | C12 | 51.6° | 136.1° |
| C9 | N5 | C11 | C16 | 129.7° | 44.2° |
| S2 | C9 | N5 | C11 | 178.7° | 1.9° |
| S2 | C9 | N5 | HN5 | 1.4° | 178.1° |
| N5 | C11 | C12 | C16 | 178.8° | 179.8° |
| N5 | C11 | C12 | C13 | 177.3° | 180.0° |
| N5 | C11 | C12 | H12 | 2.7° | 0.0° |
| N5 | C11 | C16 | C15 | 177.3° | 179.7° |
| N5 | C11 | C16 | H16 | 2.7° | 0.2° |
| HN5 | N5 | C11 | C12 | 128.4° | 43.9° |
| HN5 | N5 | C11 | C16 | 50.3° | 135.8° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.0° |
| C11 | C12 | C13 | H13 | 179.4° | 180.0° |
| C12 | C11 | C16 | C15 | 1.5° | 0.5° |
| C12 | C11 | C16 | H16 | 178.5° | 180.0° |
| C16 | C11 | C12 | C13 | 1.4° | 0.3° |
| C16 | C11 | C12 | H12 | 178.5° | 179.8° |
| C11 | C16 | C15 | C14 | 0.7° | 0.5° |
| C11 | C16 | C15 | H16 | 180.0° | 179.5° |
| C11 | C16 | C15 | H15 | 179.3° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C12 | C13 | C14 | C17 | 177.9° | 180.0° |
| H12 | C12 | C13 | C14 | 179.4° | 180.0° |
| H12 | C12 | C13 | H13 | 0.6° | 0.0° |
| C13 | C14 | C15 | C17 | 178.2° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.3° |
| C13 | C14 | C15 | H15 | 179.8° | 179.9° |
| C13 | C14 | C17 | N6 | 93.5° | 154.8° |
| H13 | C13 | C14 | C15 | 179.7° | 180.0° |
| H13 | C13 | C14 | C17 | 2.1° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C14 | C15 | C16 | H16 | 179.3° | 179.9° |
| C15 | C14 | C17 | N6 | 84.7° | 25.2° |
| C17 | C14 | C15 | C16 | 178.0° | 179.7° |
| C17 | C14 | C15 | H15 | 2.0° | 0.0° |
| H15 | C15 | C16 | H16 | 0.7° | 0.2° |
