ZI9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | trip | 1.17Å | 1.28Å | |
| C15 | C12 | sing | 1.43Å | 1.29Å | |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C14 | sing | 1.35Å | 1.36Å | Aromatic |
| N2 | C9 | doub | 1.28Å | 1.35Å | Aromatic |
| C14 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | N3 | doub | 1.31Å | 1.35Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.49Å | |
| C9 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C10 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C10 | S1 | sing | 1.76Å | 1.68Å | Aromatic |
| C8 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C4 | sing | 1.36Å | 1.36Å | |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C1 | sing | 1.35Å | 1.33Å | |
| C3 | F1 | sing | 1.35Å | 1.34Å | |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | F2 | sing | 1.35Å | 1.34Å | |
| C2 | C1 | sing | 1.48Å | 1.50Å | |
| C1 | O1 | doub | 1.22Å | 1.21Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.05Å | 1.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C12 | 179.4° | 180.0° |
| C15 | C16 | H9 | 180.0° | 180.0° |
| C15 | C12 | C13 | 118.5° | 120.3° |
| C15 | C12 | C11 | 122.2° | 120.3° |
| C12 | C13 | C14 | 118.7° | 118.7° |
| C13 | C12 | C11 | 119.3° | 119.3° |
| C12 | C13 | H8 | 120.7° | 120.6° |
| C13 | C14 | N2 | 129.4° | 129.0° |
| C13 | C14 | C10 | 120.2° | 118.1° |
| C14 | C13 | H8 | 120.6° | 120.7° |
| C12 | C11 | N3 | 121.4° | 120.7° |
| C12 | C11 | H7 | 119.3° | 119.7° |
| C14 | N2 | C9 | 113.3° | 118.1° |
| N2 | C14 | C10 | 110.4° | 112.9° |
| N2 | C9 | C8 | 128.0° | 124.7° |
| N2 | C9 | S1 | 113.5° | 110.5° |
| C14 | C10 | N3 | 120.4° | 121.0° |
| C14 | C10 | S1 | 114.9° | 108.1° |
| C11 | N3 | C10 | 119.9° | 122.2° |
| N3 | C11 | H7 | 119.3° | 119.7° |
| C8 | C9 | S1 | 118.5° | 124.8° |
| C9 | C8 | O2 | 111.9° | 109.5° |
| C9 | C8 | H5 | 108.9° | 109.5° |
| C9 | C8 | H6 | 108.9° | 109.4° |
| C9 | S1 | C10 | 87.9° | 90.5° |
| N3 | C10 | S1 | 124.7° | 130.9° |
| C8 | O2 | C4 | 117.8° | 117.0° |
| O2 | C8 | H5 | 108.9° | 109.5° |
| O2 | C8 | H6 | 108.9° | 109.4° |
| O2 | C4 | C5 | 122.2° | 120.0° |
| O2 | C4 | C3 | 118.2° | 120.0° |
| C4 | C5 | C6 | 120.6° | 120.3° |
| C5 | C4 | C3 | 119.5° | 120.0° |
| C4 | C5 | H3 | 119.7° | 119.8° |
| C5 | C6 | C7 | 119.4° | 120.3° |
| C6 | C5 | H3 | 119.7° | 119.9° |
| C5 | C6 | H4 | 120.3° | 119.9° |
| C4 | C3 | F1 | 119.4° | 120.1° |
| C4 | C3 | C2 | 120.3° | 119.8° |
| C6 | C7 | C2 | 120.7° | 119.9° |
| C6 | C7 | F2 | 119.6° | 120.1° |
| C7 | C6 | H4 | 120.3° | 119.9° |
| N1 | C1 | C2 | 117.4° | 120.0° |
| N1 | C1 | O1 | 121.8° | 119.9° |
| C1 | N1 | H1 | 120.0° | 120.0° |
| C1 | N1 | H2 | 120.0° | 120.0° |
| F1 | C3 | C2 | 120.3° | 120.1° |
| C3 | C2 | C7 | 119.5° | 119.6° |
| C3 | C2 | C1 | 121.6° | 120.2° |
| C2 | C7 | F2 | 119.7° | 120.0° |
| C7 | C2 | C1 | 119.0° | 120.2° |
| C2 | C1 | O1 | 120.7° | 120.0° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H5 | C8 | H6 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C12 | C13 | 26.3° | 116.2° |
| C16 | C15 | C12 | C11 | 154.5° | 63.8° |
| C15 | C12 | C13 | C11 | 179.2° | 180.0° |
| C15 | C12 | C13 | C14 | 178.9° | 180.0° |
| C15 | C12 | C11 | N3 | 178.4° | 179.9° |
| C15 | C12 | C11 | H7 | 1.6° | 0.0° |
| C15 | C12 | C13 | H8 | 1.1° | 0.0° |
| C12 | C15 | C16 | H9 | 81.8° | 98.4° |
| C12 | C13 | C14 | H8 | 180.0° | 180.0° |
| C12 | C13 | C14 | N2 | 179.6° | 179.8° |
| C12 | C13 | C14 | C10 | 0.8° | 0.0° |
| C13 | C12 | C11 | N3 | 0.8° | 0.1° |
| C13 | C12 | C11 | H7 | 179.3° | 180.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.1° |
| C13 | C14 | N2 | C10 | 179.6° | 179.8° |
| C13 | C14 | N2 | C9 | 179.1° | 179.8° |
| C13 | C14 | C10 | N3 | 1.5° | 0.0° |
| C13 | C14 | C10 | S1 | 179.7° | 180.0° |
| C12 | C11 | N3 | H7 | 180.0° | 180.0° |
| C12 | C11 | N3 | C10 | 0.1° | 0.1° |
| C11 | C12 | C13 | H8 | 179.8° | 180.0° |
| C14 | N2 | C9 | C8 | 179.8° | 179.8° |
| C14 | N2 | C9 | S1 | 0.9° | 0.4° |
| N2 | C14 | C10 | N3 | 178.9° | 179.8° |
| N2 | C14 | C10 | S1 | 0.1° | 0.2° |
| N2 | C14 | C13 | H8 | 0.4° | 0.2° |
| C9 | N2 | C14 | C10 | 0.5° | 0.4° |
| N2 | C9 | C8 | S1 | 179.2° | 179.8° |
| N2 | C9 | S1 | C10 | 0.8° | 0.2° |
| N2 | C9 | C8 | O2 | 147.3° | 89.8° |
| N2 | C9 | C8 | H5 | 92.3° | 30.3° |
| N2 | C9 | C8 | H6 | 26.9° | 150.3° |
| C14 | C10 | N3 | C11 | 1.0° | 0.0° |
| C14 | C10 | S1 | C9 | 0.5° | 0.0° |
| C14 | C10 | N3 | S1 | 178.7° | 179.9° |
| C10 | C14 | C13 | H8 | 179.2° | 180.0° |
| C11 | N3 | C10 | S1 | 179.7° | 180.0° |
| C8 | C9 | S1 | C10 | 179.8° | 180.0° |
| C9 | C8 | O2 | H5 | 120.4° | 120.0° |
| C9 | C8 | O2 | H6 | 120.4° | 119.9° |
| C9 | C8 | O2 | C4 | 173.1° | 180.0° |
| C9 | C8 | H5 | H6 | 118.9° | 120.0° |
| C9 | S1 | C10 | N3 | 179.2° | 180.0° |
| S1 | C9 | C8 | O2 | 31.9° | 90.0° |
| S1 | C9 | C8 | H5 | 88.5° | 150.0° |
| S1 | C9 | C8 | H6 | 152.3° | 29.9° |
| C10 | N3 | C11 | H7 | 179.9° | 180.0° |
| C8 | O2 | C4 | C5 | 18.9° | 0.1° |
| C8 | O2 | C4 | C3 | 160.8° | 180.0° |
| O2 | C8 | H5 | H6 | 118.9° | 120.0° |
| O2 | C4 | C5 | C3 | 179.8° | 179.9° |
| O2 | C4 | C5 | C6 | 179.3° | 180.0° |
| O2 | C4 | C3 | F1 | 0.1° | 0.1° |
| O2 | C4 | C3 | C2 | 179.8° | 179.7° |
| O2 | C4 | C5 | H3 | 0.7° | 0.0° |
| C4 | O2 | C8 | H5 | 52.7° | 60.0° |
| C4 | O2 | C8 | H6 | 66.5° | 60.1° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.3° |
| C5 | C4 | C3 | F1 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.2° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.5° | 0.1° |
| C5 | C6 | C7 | H4 | 180.0° | 179.7° |
| C5 | C6 | C7 | C2 | 1.0° | 0.3° |
| C5 | C6 | C7 | F2 | 179.2° | 180.0° |
| C4 | C3 | F1 | C2 | 179.9° | 179.8° |
| C4 | C3 | C2 | C7 | 1.0° | 0.2° |
| C4 | C3 | C2 | C1 | 178.8° | 179.7° |
| C3 | C4 | C5 | H3 | 179.5° | 179.9° |
| C6 | C7 | C2 | C3 | 1.4° | 0.0° |
| C6 | C7 | C2 | F2 | 178.2° | 179.7° |
| C6 | C7 | C2 | C1 | 178.3° | 180.0° |
| C7 | C6 | C5 | H3 | 180.0° | 179.7° |
| N1 | C1 | C2 | C3 | 56.8° | 90.0° |
| N1 | C1 | C2 | C7 | 122.9° | 90.1° |
| N1 | C1 | C2 | O1 | 178.0° | 179.9° |
| C1 | N1 | H1 | H2 | 180.0° | 179.9° |
| F1 | C3 | C2 | C7 | 179.0° | 180.0° |
| F1 | C3 | C2 | C1 | 1.3° | 0.1° |
| C3 | C2 | C7 | C1 | 179.7° | 180.0° |
| C3 | C2 | C7 | F2 | 179.7° | 179.7° |
| C3 | C2 | C1 | O1 | 125.2° | 90.0° |
| C7 | C2 | C1 | O1 | 55.1° | 90.0° |
| C2 | C7 | C6 | H4 | 179.1° | 179.9° |
| F2 | C7 | C2 | C1 | 0.1° | 0.3° |
| F2 | C7 | C6 | H4 | 0.8° | 0.3° |
| C2 | C1 | N1 | H1 | 178.0° | 0.1° |
| C2 | C1 | N1 | H2 | 2.0° | 180.0° |
| O1 | C1 | N1 | H1 | 0.0° | 180.0° |
| O1 | C1 | N1 | H2 | 180.0° | 0.1° |
| H3 | C5 | C6 | H4 | 0.0° | 0.0° |
