IEE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | CL1 | sing | 1.74Å | 1.70Å | |
| C2 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | N17 | sing | 1.38Å | 1.31Å | |
| C4 | N5 | doub | 1.32Å | 1.36Å | Aromatic |
| N5 | C6 | sing | 1.33Å | 1.32Å | Aromatic |
| C6 | N7 | sing | 1.39Å | 1.33Å | |
| N7 | C8 | sing | 1.47Å | 1.49Å | |
| C8 | C9 | sing | 1.51Å | 1.43Å | |
| C9 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C9 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C15 | sing | 1.51Å | 1.38Å | |
| C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| N17 | H172 | sing | 0.97Å | 1.00Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C16 | C6 | 118.3° | 118.5° |
| C16 | C2 | CL1 | 119.3° | 120.4° |
| C16 | C2 | N3 | 121.5° | 119.2° |
| C2 | C16 | H16 | 120.8° | 120.7° |
| C16 | C6 | N5 | 120.6° | 119.0° |
| C16 | C6 | N7 | 115.8° | 120.5° |
| C6 | C16 | H16 | 120.9° | 120.7° |
| CL1 | C2 | N3 | 119.2° | 120.4° |
| C2 | N3 | C4 | 117.2° | 120.9° |
| N3 | C4 | N17 | 115.6° | 119.2° |
| N3 | C4 | N5 | 124.3° | 121.7° |
| N17 | C4 | N5 | 120.1° | 119.2° |
| C4 | N17 | H171 | 109.5° | 120.0° |
| C4 | N17 | H172 | 109.4° | 120.0° |
| C4 | N5 | C6 | 118.0° | 120.6° |
| N5 | C6 | N7 | 123.5° | 120.4° |
| C6 | N7 | C8 | 129.5° | 120.0° |
| C6 | N7 | H7 | 104.3° | 120.0° |
| N7 | C8 | C9 | 109.3° | 109.4° |
| C8 | N7 | H7 | 104.3° | 120.0° |
| N7 | C8 | H81C | 109.5° | 109.5° |
| N7 | C8 | H82C | 109.5° | 109.5° |
| C8 | C9 | C10 | 121.4° | 120.0° |
| C8 | C9 | C14 | 121.3° | 120.0° |
| C9 | C8 | H81C | 109.5° | 109.5° |
| C9 | C8 | H82C | 109.5° | 109.5° |
| C10 | C9 | C14 | 117.3° | 120.0° |
| C9 | C10 | C11 | 123.3° | 120.0° |
| C9 | C10 | H10 | 118.4° | 120.0° |
| C9 | C14 | C13 | 119.0° | 120.0° |
| C9 | C14 | H14 | 120.5° | 120.0° |
| C10 | C11 | C12 | 118.7° | 120.0° |
| C11 | C10 | H10 | 118.3° | 120.0° |
| C10 | C11 | H11 | 120.7° | 120.0° |
| C11 | C12 | C15 | 118.9° | 120.0° |
| C11 | C12 | C13 | 118.7° | 120.0° |
| C12 | C11 | H11 | 120.6° | 120.0° |
| C15 | C12 | C13 | 122.3° | 120.0° |
| C12 | C15 | H151 | 109.5° | 109.5° |
| C12 | C15 | H152 | 109.5° | 109.5° |
| C12 | C15 | H153 | 109.5° | 109.5° |
| C12 | C13 | C14 | 122.9° | 120.0° |
| C12 | C13 | H13 | 118.5° | 120.0° |
| C13 | C14 | H14 | 120.5° | 120.0° |
| C14 | C13 | H13 | 118.6° | 120.0° |
| H171 | N17 | H172 | 109.5° | 120.0° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.4° | 109.4° |
| H151 | C15 | H153 | 109.5° | 109.4° |
| H152 | C15 | H153 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C16 | C6 | H16 | 180.0° | 179.7° |
| C16 | C2 | CL1 | N3 | 178.9° | 180.0° |
| C16 | C2 | N3 | C4 | 1.5° | 0.1° |
| C2 | C16 | C6 | N5 | 0.4° | 0.0° |
| C2 | C16 | C6 | N7 | 178.4° | 180.0° |
| C6 | C16 | C2 | CL1 | 179.7° | 180.0° |
| C6 | C16 | C2 | N3 | 0.8° | 0.0° |
| C16 | C6 | N5 | C4 | 2.3° | 0.1° |
| C16 | C6 | N5 | N7 | 177.8° | 180.0° |
| C16 | C6 | N7 | C8 | 130.1° | 0.0° |
| C16 | C6 | N7 | H7 | 7.5° | 179.9° |
| CL1 | C2 | N3 | C4 | 177.4° | 180.0° |
| CL1 | C2 | C16 | H16 | 0.3° | 0.3° |
| C2 | N3 | C4 | N17 | 179.2° | 180.0° |
| C2 | N3 | C4 | N5 | 4.5° | 0.1° |
| N3 | C2 | C16 | H16 | 179.2° | 179.7° |
| N3 | C4 | N17 | N5 | 176.5° | 179.9° |
| N3 | C4 | N5 | C6 | 4.9° | 0.1° |
| N3 | C4 | N17 | H171 | 0.0° | 0.0° |
| N3 | C4 | N17 | H172 | 120.0° | 180.0° |
| N17 | C4 | N5 | C6 | 179.0° | 180.0° |
| C4 | N17 | H171 | H172 | 120.0° | 180.0° |
| C4 | N5 | C6 | N7 | 175.6° | 179.9° |
| N5 | C4 | N17 | H171 | 176.5° | 180.0° |
| N5 | C4 | N17 | H172 | 56.5° | 0.0° |
| N5 | C6 | N7 | C8 | 52.0° | 180.0° |
| N5 | C6 | C16 | H16 | 179.6° | 179.7° |
| N5 | C6 | N7 | H7 | 174.6° | 0.1° |
| C6 | N7 | C8 | H7 | 122.6° | 179.9° |
| C6 | N7 | C8 | C9 | 176.9° | 180.0° |
| N7 | C6 | C16 | H16 | 1.6° | 0.3° |
| C6 | N7 | C8 | H81C | 56.9° | 60.0° |
| C6 | N7 | C8 | H82C | 63.2° | 60.0° |
| N7 | C8 | C9 | H81C | 120.0° | 120.0° |
| N7 | C8 | C9 | H82C | 120.0° | 120.0° |
| N7 | C8 | C9 | C10 | 26.1° | 90.0° |
| N7 | C8 | C9 | C14 | 153.4° | 90.3° |
| N7 | C8 | H81C | H82C | 120.1° | 120.0° |
| C8 | C9 | C10 | C14 | 179.5° | 179.7° |
| C8 | C9 | C10 | C11 | 179.5° | 180.0° |
| C8 | C9 | C14 | C13 | 179.4° | 179.8° |
| C9 | C8 | N7 | H7 | 60.5° | 0.1° |
| C9 | C8 | H81C | H82C | 120.1° | 120.0° |
| C8 | C9 | C10 | H10 | 0.5° | 0.0° |
| C8 | C9 | C14 | H14 | 0.6° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C14 | C13 | 1.1° | 0.5° |
| C10 | C9 | C8 | H81C | 93.9° | 30.0° |
| C10 | C9 | C8 | H82C | 146.1° | 150.0° |
| C10 | C9 | C14 | H14 | 178.9° | 179.8° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C14 | C9 | C10 | C11 | 1.0° | 0.3° |
| C9 | C14 | C13 | C12 | 0.4° | 0.4° |
| C9 | C14 | C13 | H14 | 180.0° | 179.7° |
| C14 | C9 | C8 | H81C | 86.6° | 149.7° |
| C14 | C9 | C8 | H82C | 33.4° | 29.7° |
| C14 | C9 | C10 | H10 | 179.0° | 179.7° |
| C9 | C14 | C13 | H13 | 179.6° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C15 | 179.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.7° | 0.0° |
| C11 | C12 | C15 | C13 | 178.2° | 179.9° |
| C11 | C12 | C13 | C14 | 0.6° | 0.2° |
| C12 | C11 | C10 | H10 | 179.9° | 179.9° |
| C11 | C12 | C15 | H151 | 90.9° | 90.1° |
| C11 | C12 | C15 | H152 | 149.2° | 150.0° |
| C11 | C12 | C15 | H153 | 29.2° | 29.9° |
| C11 | C12 | C13 | H13 | 179.4° | 180.0° |
| C15 | C12 | C13 | C14 | 178.8° | 179.9° |
| C15 | C12 | C11 | H11 | 1.0° | 0.1° |
| C12 | C15 | H151 | H152 | 120.0° | 120.0° |
| C12 | C15 | H151 | H153 | 120.0° | 120.0° |
| C12 | C15 | H152 | H153 | 120.0° | 120.1° |
| C15 | C12 | C13 | H13 | 1.2° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | H14 | 179.7° | 179.8° |
| C13 | C12 | C11 | H11 | 179.3° | 180.0° |
| C13 | C12 | C15 | H151 | 90.9° | 90.0° |
| C13 | C12 | C15 | H152 | 29.0° | 30.0° |
| C13 | C12 | C15 | H153 | 149.1° | 150.0° |
| H7 | N7 | C8 | H81C | 179.5° | 120.1° |
| H7 | N7 | C8 | H82C | 59.4° | 119.9° |
| H10 | C10 | C11 | H11 | 0.1° | 0.1° |
| H14 | C14 | C13 | H13 | 0.3° | 0.0° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
