3VD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.36Å | 1.39Å | Aromatic |
| CL1 | C8 | sing | 1.74Å | 1.74Å | |
| C10 | C11 | sing | 1.36Å | 1.39Å | Aromatic |
| C8 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| C11 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.38Å | |
| C7 | C12 | sing | 1.51Å | 1.54Å | |
| C1 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | N13 | sing | 1.46Å | 1.49Å | |
| C25 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | F1 | sing | 1.35Å | 1.35Å | |
| N13 | C17 | sing | 1.38Å | 1.35Å | |
| C17 | N16 | doub | 1.33Å | 1.34Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| N16 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | N21 | sing | 1.36Å | 1.33Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | N20 | doub | 1.32Å | 1.33Å | Aromatic |
| N21 | C22 | doub | 1.30Å | 1.33Å | Aromatic |
| C19 | N20 | sing | 1.33Å | 1.33Å | Aromatic |
| C19 | N23 | sing | 1.37Å | 1.32Å | Aromatic |
| C22 | N23 | sing | 1.36Å | 1.33Å | Aromatic |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| N13 | H5 | sing | 0.97Å | 1.00Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C30 | H7 | sing | 1.09Å | 1.10Å | |
| C30 | H8 | sing | 1.09Å | 1.10Å | |
| C30 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| C28 | H17 | sing | 1.08Å | 1.08Å | |
| N23 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 120.5° | 121.0° |
| C9 | C10 | C11 | 120.0° | 120.9° |
| C9 | C10 | H12 | 120.0° | 119.5° |
| C10 | C9 | H13 | 119.8° | 119.5° |
| C9 | C8 | CL1 | 118.5° | 120.2° |
| C9 | C8 | C4 | 119.2° | 119.7° |
| C8 | C9 | H13 | 119.7° | 119.5° |
| CL1 | C8 | C4 | 122.3° | 120.1° |
| C10 | C11 | C5 | 120.4° | 119.7° |
| C10 | C11 | H11 | 119.8° | 120.2° |
| C11 | C10 | H12 | 120.0° | 119.5° |
| C8 | C4 | C5 | 120.4° | 119.1° |
| C8 | C4 | N3 | 120.3° | 121.0° |
| C11 | C5 | C4 | 119.5° | 119.5° |
| C11 | C5 | C6 | 119.8° | 121.3° |
| C5 | C11 | H11 | 119.8° | 120.1° |
| C5 | C4 | N3 | 119.3° | 119.9° |
| C4 | C5 | C6 | 120.7° | 119.2° |
| C4 | N3 | C2 | 121.6° | 121.3° |
| C5 | C6 | C7 | 118.5° | 118.3° |
| C5 | C6 | H10 | 120.8° | 120.9° |
| N3 | C2 | C7 | 121.7° | 121.5° |
| N3 | C2 | C1 | 115.9° | 119.2° |
| C6 | C7 | C2 | 118.2° | 119.8° |
| C6 | C7 | C12 | 120.8° | 120.1° |
| C7 | C6 | H10 | 120.7° | 120.9° |
| C7 | C2 | C1 | 122.3° | 119.3° |
| C2 | C7 | C12 | 121.0° | 120.1° |
| C2 | C1 | C28 | 123.8° | 120.1° |
| C2 | C1 | C24 | 115.6° | 120.1° |
| C7 | C12 | C30 | 106.9° | 109.5° |
| C7 | C12 | N13 | 112.5° | 109.5° |
| C7 | C12 | H6 | 109.1° | 109.5° |
| C28 | C1 | C24 | 120.6° | 119.8° |
| C1 | C28 | C27 | 119.3° | 119.9° |
| C1 | C28 | H17 | 120.3° | 120.0° |
| C1 | C24 | C25 | 120.2° | 119.8° |
| C1 | C24 | H14 | 119.9° | 120.1° |
| C28 | C27 | C26 | 120.2° | 120.2° |
| C28 | C27 | H16 | 119.9° | 119.9° |
| C27 | C28 | H17 | 120.3° | 120.0° |
| C24 | C25 | C26 | 120.2° | 120.1° |
| C24 | C25 | F1 | 118.1° | 120.0° |
| C25 | C24 | H14 | 119.9° | 120.1° |
| C27 | C26 | C25 | 119.5° | 120.2° |
| C27 | C26 | H15 | 120.2° | 119.9° |
| C26 | C27 | H16 | 119.9° | 119.9° |
| C30 | C12 | N13 | 109.3° | 109.4° |
| C30 | C12 | H6 | 109.2° | 109.4° |
| C12 | C30 | H7 | 109.5° | 109.4° |
| C12 | C30 | H8 | 109.5° | 109.4° |
| C12 | C30 | H9 | 109.4° | 109.5° |
| C12 | N13 | C17 | 125.5° | 120.0° |
| C12 | N13 | H5 | 105.4° | 120.0° |
| N13 | C12 | H6 | 109.8° | 109.5° |
| C26 | C25 | F1 | 121.7° | 120.0° |
| C25 | C26 | H15 | 120.3° | 119.8° |
| N13 | C17 | N16 | 121.3° | 120.7° |
| N13 | C17 | C18 | 121.3° | 120.8° |
| C17 | N13 | H5 | 105.3° | 120.0° |
| N16 | C17 | C18 | 117.4° | 118.5° |
| C17 | N16 | C15 | 121.2° | 121.2° |
| C17 | C18 | N21 | 133.6° | 134.7° |
| C17 | C18 | C19 | 119.6° | 118.2° |
| N16 | C15 | N20 | 122.3° | 122.5° |
| N16 | C15 | H4 | 118.9° | 118.8° |
| N21 | C18 | C19 | 106.8° | 107.1° |
| C18 | N21 | C22 | 108.0° | 109.5° |
| C18 | C19 | N20 | 119.9° | 119.1° |
| C18 | C19 | N23 | 107.7° | 106.0° |
| C15 | N20 | C19 | 119.6° | 120.6° |
| N20 | C15 | H4 | 118.8° | 118.8° |
| N21 | C22 | N23 | 109.4° | 110.0° |
| N21 | C22 | H2 | 125.3° | 125.0° |
| N20 | C19 | N23 | 132.4° | 134.9° |
| C19 | N23 | C22 | 108.0° | 107.4° |
| C19 | N23 | H1 | 125.9° | 126.3° |
| N23 | C22 | H2 | 125.3° | 125.0° |
| C22 | N23 | H1 | 126.0° | 126.3° |
| H7 | C30 | H8 | 109.5° | 109.4° |
| H7 | C30 | H9 | 109.4° | 109.5° |
| H8 | C30 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H13 | 180.0° | 179.9° |
| C10 | C9 | C8 | CL1 | 179.7° | 180.0° |
| C9 | C10 | C11 | H12 | 180.0° | 180.0° |
| C10 | C9 | C8 | C4 | 0.1° | 0.1° |
| C9 | C10 | C11 | C5 | 0.8° | 0.1° |
| C9 | C10 | C11 | H11 | 179.2° | 180.0° |
| C9 | C8 | CL1 | C4 | 179.6° | 180.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C9 | C8 | C4 | C5 | 0.1° | 0.1° |
| C9 | C8 | C4 | N3 | 179.4° | 180.0° |
| C8 | C9 | C10 | H12 | 179.6° | 180.0° |
| CL1 | C8 | C4 | C5 | 179.7° | 180.0° |
| CL1 | C8 | C4 | N3 | 1.0° | 0.0° |
| CL1 | C8 | C9 | H13 | 0.3° | 0.1° |
| C10 | C11 | C5 | H11 | 180.0° | 180.0° |
| C10 | C11 | C5 | C4 | 0.8° | 0.0° |
| C10 | C11 | C5 | C6 | 179.6° | 180.0° |
| C11 | C10 | C9 | H13 | 179.6° | 179.9° |
| C8 | C4 | C5 | C11 | 0.5° | 0.0° |
| C8 | C4 | C5 | N3 | 179.3° | 179.9° |
| C8 | C4 | C5 | C6 | 180.0° | 179.9° |
| C8 | C4 | N3 | C2 | 179.2° | 179.7° |
| C4 | C8 | C9 | H13 | 179.9° | 180.0° |
| C11 | C5 | C4 | C6 | 179.5° | 180.0° |
| C11 | C5 | C4 | N3 | 179.8° | 180.0° |
| C11 | C5 | C6 | C7 | 179.6° | 180.0° |
| C11 | C5 | C6 | H10 | 0.4° | 0.0° |
| C5 | C11 | C10 | H12 | 179.2° | 180.0° |
| C5 | C4 | N3 | C2 | 1.5° | 0.3° |
| C4 | C5 | C6 | C7 | 0.9° | 0.1° |
| C4 | C5 | C6 | H10 | 179.2° | 180.0° |
| C4 | C5 | C11 | H11 | 179.2° | 180.0° |
| N3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C4 | N3 | C2 | C7 | 2.5° | 0.6° |
| C4 | N3 | C2 | C1 | 179.0° | 180.0° |
| C5 | C6 | C7 | H10 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 1.8° | 0.2° |
| C5 | C6 | C7 | C12 | 179.7° | 179.9° |
| C6 | C5 | C11 | H11 | 0.3° | 0.0° |
| N3 | C2 | C7 | C6 | 2.6° | 0.5° |
| N3 | C2 | C7 | C1 | 176.2° | 179.4° |
| N3 | C2 | C7 | C12 | 178.9° | 179.7° |
| N3 | C2 | C1 | C28 | 92.7° | 55.6° |
| N3 | C2 | C1 | C24 | 86.4° | 124.7° |
| C6 | C7 | C2 | C12 | 178.5° | 179.8° |
| C6 | C7 | C2 | C1 | 178.8° | 180.0° |
| C6 | C7 | C12 | C30 | 89.5° | 84.3° |
| C6 | C7 | C12 | N13 | 30.5° | 35.7° |
| C6 | C7 | C12 | H6 | 152.5° | 155.8° |
| C7 | C2 | C1 | C28 | 90.8° | 123.9° |
| C7 | C2 | C1 | C24 | 90.0° | 55.8° |
| C2 | C7 | C12 | C30 | 88.9° | 96.0° |
| C2 | C7 | C12 | N13 | 151.1° | 144.1° |
| C2 | C7 | C12 | H6 | 29.0° | 24.0° |
| C2 | C7 | C6 | H10 | 178.3° | 179.8° |
| C1 | C2 | C7 | C12 | 2.7° | 0.3° |
| C2 | C1 | C28 | C24 | 179.1° | 179.7° |
| C2 | C1 | C28 | C27 | 179.4° | 179.7° |
| C2 | C1 | C24 | C25 | 179.5° | 180.0° |
| C2 | C1 | C24 | H14 | 0.4° | 0.0° |
| C2 | C1 | C28 | H17 | 0.6° | 0.1° |
| C7 | C12 | C30 | N13 | 122.0° | 120.0° |
| C7 | C12 | C30 | H6 | 117.9° | 120.0° |
| C7 | C12 | N13 | H6 | 121.7° | 120.1° |
| C7 | C12 | N13 | C17 | 77.8° | 152.9° |
| C7 | C12 | N13 | H5 | 44.4° | 27.1° |
| C7 | C12 | C30 | H7 | 180.0° | 60.0° |
| C7 | C12 | C30 | H8 | 60.0° | 60.0° |
| C7 | C12 | C30 | H9 | 60.0° | 180.0° |
| C12 | C7 | C6 | H10 | 0.2° | 0.0° |
| C1 | C28 | C27 | H17 | 180.0° | 179.6° |
| C28 | C1 | C24 | C25 | 0.4° | 0.3° |
| C1 | C28 | C27 | C26 | 0.1° | 0.6° |
| C28 | C1 | C24 | H14 | 179.6° | 179.7° |
| C1 | C28 | C27 | H16 | 179.9° | 179.7° |
| C24 | C1 | C28 | C27 | 0.3° | 0.6° |
| C1 | C24 | C25 | H14 | 180.0° | 180.0° |
| C1 | C24 | C25 | C26 | 0.2° | 0.0° |
| C1 | C24 | C25 | F1 | 179.9° | 180.0° |
| C24 | C1 | C28 | H17 | 179.6° | 179.7° |
| C28 | C27 | C26 | H16 | 180.0° | 179.6° |
| C28 | C27 | C26 | C25 | 0.2° | 0.4° |
| C28 | C27 | C26 | H15 | 179.8° | 179.7° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C24 | C25 | C26 | F1 | 179.9° | 180.0° |
| C24 | C25 | C26 | H15 | 179.9° | 180.0° |
| C27 | C26 | C25 | H15 | 180.0° | 179.9° |
| C27 | C26 | C25 | F1 | 179.8° | 180.0° |
| C26 | C27 | C28 | H17 | 179.9° | 179.7° |
| C30 | C12 | N13 | H6 | 119.8° | 119.9° |
| C30 | C12 | N13 | C17 | 163.7° | 87.1° |
| C30 | C12 | N13 | H5 | 74.2° | 92.9° |
| C12 | C30 | H7 | H8 | 120.0° | 119.9° |
| C12 | C30 | H7 | H9 | 120.0° | 120.0° |
| C12 | C30 | H8 | H9 | 120.0° | 120.0° |
| C12 | N13 | C17 | H5 | 122.2° | 180.0° |
| C12 | N13 | C17 | N16 | 0.7° | 0.0° |
| C12 | N13 | C17 | C18 | 179.9° | 179.6° |
| N13 | C12 | C30 | H7 | 58.0° | 60.1° |
| N13 | C12 | C30 | H8 | 62.0° | 180.0° |
| N13 | C12 | C30 | H9 | 178.0° | 60.0° |
| C26 | C25 | C24 | H14 | 179.8° | 180.0° |
| C25 | C26 | C27 | H16 | 179.9° | 180.0° |
| F1 | C25 | C24 | H14 | 0.1° | 0.0° |
| F1 | C25 | C26 | H15 | 0.2° | 0.0° |
| N13 | C17 | N16 | C18 | 179.3° | 179.6° |
| N13 | C17 | N16 | C15 | 179.3° | 180.0° |
| N13 | C17 | C18 | N21 | 0.8° | 0.2° |
| N13 | C17 | C18 | C19 | 179.6° | 180.0° |
| C17 | N13 | C12 | H6 | 43.9° | 32.8° |
| N16 | C17 | C18 | N21 | 179.9° | 179.8° |
| N16 | C17 | C18 | C19 | 0.3° | 0.3° |
| C17 | N16 | C15 | N20 | 0.3° | 0.2° |
| C17 | N16 | C15 | H4 | 179.7° | 179.8° |
| N16 | C17 | N13 | H5 | 122.8° | 180.0° |
| C18 | C17 | N16 | C15 | 0.0° | 0.4° |
| C17 | C18 | N21 | C19 | 179.6° | 179.8° |
| C17 | C18 | N21 | C22 | 179.4° | 179.8° |
| C17 | C18 | C19 | N20 | 0.4° | 0.1° |
| C17 | C18 | C19 | N23 | 179.6° | 179.8° |
| C18 | C17 | N13 | H5 | 57.9° | 0.4° |
| N16 | C15 | N20 | H4 | 180.0° | 180.0° |
| N16 | C15 | N20 | C19 | 0.3° | 0.0° |
| N21 | C18 | C19 | N20 | 179.9° | 180.0° |
| N21 | C18 | C19 | N23 | 0.1° | 0.1° |
| C18 | N21 | C22 | N23 | 0.3° | 0.1° |
| C18 | N21 | C22 | H2 | 179.7° | 180.0° |
| C18 | C19 | N20 | C15 | 0.1° | 0.0° |
| C19 | C18 | N21 | C22 | 0.2° | 0.1° |
| C18 | C19 | N20 | N23 | 180.0° | 179.9° |
| C18 | C19 | N23 | C22 | 0.1° | 0.1° |
| C18 | C19 | N23 | H1 | 179.9° | 179.9° |
| C15 | N20 | C19 | N23 | 179.9° | 179.9° |
| N21 | C22 | N23 | C19 | 0.3° | 0.0° |
| N21 | C22 | N23 | H2 | 180.0° | 180.0° |
| N21 | C22 | N23 | H1 | 179.7° | 180.0° |
| N20 | C19 | N23 | C22 | 179.9° | 180.0° |
| C19 | N20 | C15 | H4 | 179.7° | 180.0° |
| N20 | C19 | N23 | H1 | 0.2° | 0.0° |
| C19 | N23 | C22 | H1 | 180.0° | 180.0° |
| C19 | N23 | C22 | H2 | 179.8° | 180.0° |
| H2 | C22 | N23 | H1 | 0.3° | 0.1° |
| H5 | N13 | C12 | H6 | 166.1° | 147.2° |
| H6 | C12 | C30 | H7 | 62.1° | 179.9° |
| H6 | C12 | C30 | H8 | 177.9° | 60.0° |
| H6 | C12 | C30 | H9 | 57.9° | 60.0° |
| H7 | C30 | H8 | H9 | 120.0° | 120.1° |
| H11 | C11 | C10 | H12 | 0.8° | 0.0° |
| H12 | C10 | C9 | H13 | 0.4° | 0.1° |
| H15 | C26 | C27 | H16 | 0.1° | 0.1° |
| H16 | C27 | C28 | H17 | 0.1° | 0.1° |
