1VN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | S26 | sing | 1.76Å | 1.73Å | Aromatic |
| C27 | C28 | doub | 1.34Å | 1.40Å | Aromatic |
| S26 | C25 | sing | 1.76Å | 1.73Å | Aromatic |
| C28 | N29 | sing | 1.31Å | 1.37Å | Aromatic |
| C25 | N29 | doub | 1.30Å | 1.34Å | Aromatic |
| C25 | C18 | sing | 1.47Å | 1.48Å | |
| N17 | C18 | doub | 1.31Å | 1.36Å | Aromatic |
| N17 | C16 | sing | 1.35Å | 1.37Å | Aromatic |
| C18 | N14 | sing | 1.37Å | 1.34Å | Aromatic |
| C16 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.41Å | 1.50Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| N14 | C15 | sing | 1.38Å | 1.35Å | Aromatic |
| N14 | C9 | sing | 1.40Å | 1.35Å | |
| C15 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.49Å | Aromatic |
| C10 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C24 | sing | 1.51Å | 1.51Å | |
| C21 | C20 | doub | 1.39Å | 1.49Å | Aromatic |
| C5 | N4 | doub | 1.34Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.47Å | Aromatic |
| C8 | CL1 | sing | 1.74Å | 1.79Å | |
| C8 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| N4 | C3 | sing | 1.32Å | 1.36Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C23 | sing | 1.51Å | 1.51Å | |
| N12 | C3 | sing | 1.38Å | 1.36Å | |
| C3 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.42Å | 1.49Å | Aromatic |
| N2 | C1 | sing | 1.33Å | 1.35Å | Aromatic |
| C1 | N11 | sing | 1.38Å | 1.34Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| N11 | H2 | sing | 0.97Å | 1.00Å | |
| N11 | H3 | sing | 0.97Å | 1.00Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| N12 | H5 | sing | 0.97Å | 1.00Å | |
| N12 | H6 | sing | 0.97Å | 1.00Å | |
| C28 | H7 | sing | 1.08Å | 1.08Å | |
| C27 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S26 | C27 | C28 | 107.2° | 108.2° |
| C27 | S26 | C25 | 91.8° | 89.8° |
| S26 | C27 | H8 | 126.4° | 125.9° |
| C27 | C28 | N29 | 117.0° | 115.9° |
| C27 | C28 | H7 | 121.5° | 122.1° |
| C28 | C27 | H8 | 126.4° | 126.0° |
| S26 | C25 | N29 | 113.0° | 109.1° |
| S26 | C25 | C18 | 122.1° | 125.4° |
| C28 | N29 | C25 | 110.9° | 117.0° |
| N29 | C28 | H7 | 121.5° | 122.0° |
| N29 | C25 | C18 | 124.7° | 125.5° |
| C25 | C18 | N17 | 121.2° | 125.1° |
| C25 | C18 | N14 | 125.7° | 125.2° |
| C18 | N17 | C16 | 105.9° | 109.7° |
| N17 | C18 | N14 | 113.1° | 109.7° |
| N17 | C16 | C22 | 132.9° | 133.3° |
| N17 | C16 | C15 | 107.3° | 107.2° |
| C18 | N14 | C15 | 108.9° | 107.1° |
| C18 | N14 | C9 | 131.3° | 126.5° |
| C22 | C16 | C15 | 119.8° | 119.5° |
| C16 | C22 | C21 | 120.3° | 119.8° |
| C16 | C22 | H9 | 119.9° | 120.1° |
| C16 | C15 | N14 | 104.7° | 106.2° |
| C16 | C15 | C19 | 119.8° | 119.9° |
| C22 | C21 | C24 | 120.0° | 119.8° |
| C22 | C21 | C20 | 120.0° | 120.5° |
| C21 | C22 | H9 | 119.8° | 120.1° |
| C15 | N14 | C9 | 119.6° | 126.4° |
| N14 | C15 | C19 | 135.4° | 133.9° |
| N14 | C9 | C10 | 123.5° | 119.7° |
| N14 | C9 | C8 | 121.5° | 119.6° |
| C15 | C19 | C20 | 120.1° | 119.9° |
| C15 | C19 | H16 | 120.0° | 120.0° |
| C10 | C9 | C8 | 114.9° | 120.7° |
| C9 | C10 | C5 | 122.2° | 119.5° |
| C9 | C10 | H4 | 118.9° | 120.2° |
| C9 | C8 | CL1 | 118.3° | 119.6° |
| C9 | C8 | C7 | 124.5° | 120.8° |
| C10 | C5 | N4 | 121.0° | 121.8° |
| C10 | C5 | C6 | 120.2° | 119.4° |
| C5 | C10 | H4 | 118.9° | 120.3° |
| C24 | C21 | C20 | 120.0° | 119.7° |
| C21 | C24 | H10 | 109.5° | 109.5° |
| C21 | C24 | H11 | 109.5° | 109.5° |
| C21 | C24 | H12 | 109.5° | 109.4° |
| C21 | C20 | C19 | 120.0° | 120.5° |
| C21 | C20 | C23 | 120.0° | 119.8° |
| N4 | C5 | C6 | 118.7° | 118.8° |
| C5 | N4 | C3 | 121.2° | 120.4° |
| C5 | C6 | C7 | 120.0° | 119.9° |
| C5 | C6 | C1 | 117.5° | 118.2° |
| CL1 | C8 | C7 | 117.2° | 119.7° |
| C8 | C7 | C6 | 118.1° | 119.8° |
| C8 | C7 | H1 | 120.9° | 120.1° |
| N4 | C3 | N12 | 117.7° | 118.6° |
| N4 | C3 | N2 | 122.7° | 122.7° |
| C19 | C20 | C23 | 120.0° | 119.7° |
| C20 | C19 | H16 | 120.0° | 120.1° |
| C20 | C23 | H13 | 109.5° | 109.4° |
| C20 | C23 | H14 | 109.5° | 109.5° |
| C20 | C23 | H15 | 109.5° | 109.4° |
| N12 | C3 | N2 | 119.7° | 118.7° |
| C3 | N12 | H5 | 109.5° | 120.0° |
| C3 | N12 | H6 | 109.4° | 119.9° |
| C3 | N2 | C1 | 122.3° | 121.5° |
| C7 | C6 | C1 | 122.5° | 121.9° |
| C6 | C7 | H1 | 121.0° | 120.1° |
| C6 | C1 | N2 | 117.6° | 118.4° |
| C6 | C1 | N11 | 120.6° | 120.8° |
| N2 | C1 | N11 | 121.8° | 120.8° |
| C1 | N11 | H2 | 109.5° | 120.0° |
| C1 | N11 | H3 | 109.5° | 120.0° |
| H2 | N11 | H3 | 109.4° | 120.0° |
| H5 | N12 | H6 | 109.5° | 120.0° |
| H10 | C24 | H11 | 109.5° | 109.5° |
| H10 | C24 | H12 | 109.4° | 109.4° |
| H11 | C24 | H12 | 109.5° | 109.5° |
| H13 | C23 | H14 | 109.5° | 109.5° |
| H13 | C23 | H15 | 109.4° | 109.5° |
| H14 | C23 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S26 | C27 | C28 | H8 | 180.0° | 179.6° |
| S26 | C27 | C28 | N29 | 0.1° | 0.3° |
| C27 | S26 | C25 | N29 | 1.9° | 0.3° |
| C27 | S26 | C25 | C18 | 177.4° | 179.9° |
| S26 | C27 | C28 | H7 | 179.9° | 179.8° |
| C28 | C27 | S26 | C25 | 1.0° | 0.4° |
| C27 | C28 | N29 | H7 | 180.0° | 179.9° |
| C27 | C28 | N29 | C25 | 1.5° | 0.1° |
| S26 | C25 | N29 | C28 | 2.3° | 0.2° |
| S26 | C25 | N29 | C18 | 175.3° | 179.7° |
| S26 | C25 | C18 | N17 | 15.2° | 179.7° |
| S26 | C25 | C18 | N14 | 163.7° | 0.3° |
| C25 | S26 | C27 | H8 | 179.0° | 180.0° |
| C28 | N29 | C25 | C18 | 177.5° | 180.0° |
| N29 | C28 | C27 | H8 | 179.9° | 179.9° |
| N29 | C25 | C18 | N17 | 169.9° | 0.0° |
| N29 | C25 | C18 | N14 | 11.2° | 180.0° |
| C25 | N29 | C28 | H7 | 178.5° | 180.0° |
| C25 | C18 | N17 | N14 | 179.0° | 180.0° |
| C25 | C18 | N17 | C16 | 178.5° | 180.0° |
| C25 | C18 | N14 | C15 | 176.9° | 180.0° |
| C25 | C18 | N14 | C9 | 2.5° | 0.3° |
| C18 | N17 | C16 | C22 | 179.8° | 179.9° |
| C18 | N17 | C16 | C15 | 1.0° | 0.0° |
| N17 | C18 | N14 | C15 | 2.1° | 0.0° |
| N17 | C18 | N14 | C9 | 176.5° | 179.8° |
| C16 | N17 | C18 | N14 | 0.6° | 0.0° |
| N17 | C16 | C22 | C15 | 179.0° | 180.0° |
| N17 | C16 | C22 | C21 | 179.6° | 180.0° |
| N17 | C16 | C15 | N14 | 2.2° | 0.0° |
| N17 | C16 | C15 | C19 | 180.0° | 179.9° |
| N17 | C16 | C22 | H9 | 0.4° | 0.1° |
| C18 | N14 | C15 | C16 | 2.6° | 0.0° |
| C18 | N14 | C15 | C9 | 175.2° | 179.7° |
| C18 | N14 | C15 | C19 | 179.8° | 179.9° |
| C18 | N14 | C9 | C10 | 118.9° | 89.6° |
| C18 | N14 | C9 | C8 | 66.0° | 90.4° |
| C16 | C22 | C21 | H9 | 180.0° | 179.9° |
| C22 | C16 | C15 | N14 | 178.5° | 180.0° |
| C22 | C16 | C15 | C19 | 0.7° | 0.0° |
| C16 | C22 | C21 | C24 | 180.0° | 180.0° |
| C16 | C22 | C21 | C20 | 0.4° | 0.1° |
| C15 | C16 | C22 | C21 | 0.5° | 0.0° |
| C16 | C15 | N14 | C19 | 177.3° | 179.9° |
| C16 | C15 | N14 | C9 | 177.7° | 179.7° |
| C16 | C15 | C19 | C20 | 0.7° | 0.1° |
| C15 | C16 | C22 | H9 | 179.5° | 179.9° |
| C16 | C15 | C19 | H16 | 179.3° | 180.0° |
| C22 | C21 | C24 | C20 | 179.6° | 179.9° |
| C22 | C21 | C20 | C19 | 0.4° | 0.1° |
| C22 | C21 | C20 | C23 | 179.9° | 179.9° |
| C22 | C21 | C24 | H10 | 90.2° | 89.9° |
| C22 | C21 | C24 | H11 | 149.8° | 150.0° |
| C22 | C21 | C24 | H12 | 29.8° | 30.0° |
| C15 | N14 | C9 | C10 | 67.2° | 90.0° |
| C15 | N14 | C9 | C8 | 107.9° | 89.9° |
| N14 | C15 | C19 | C20 | 177.7° | 179.9° |
| N14 | C15 | C19 | H16 | 2.4° | 0.1° |
| C9 | N14 | C15 | C19 | 5.0° | 0.2° |
| N14 | C9 | C10 | C8 | 175.4° | 180.0° |
| N14 | C9 | C10 | C5 | 176.4° | 180.0° |
| N14 | C9 | C8 | CL1 | 4.2° | 0.0° |
| N14 | C9 | C8 | C7 | 176.5° | 179.7° |
| N14 | C9 | C10 | H4 | 3.6° | 0.0° |
| C15 | C19 | C20 | C21 | 0.5° | 0.0° |
| C15 | C19 | C20 | H16 | 180.0° | 180.0° |
| C15 | C19 | C20 | C23 | 179.9° | 180.0° |
| C9 | C10 | C5 | H4 | 180.0° | 180.0° |
| C9 | C10 | C5 | N4 | 178.8° | 180.0° |
| C9 | C10 | C5 | C6 | 0.5° | 0.3° |
| C10 | C9 | C8 | CL1 | 179.7° | 180.0° |
| C10 | C9 | C8 | C7 | 1.0° | 0.3° |
| C8 | C9 | C10 | C5 | 1.0° | 0.0° |
| C9 | C8 | CL1 | C7 | 179.4° | 179.7° |
| C9 | C8 | C7 | C6 | 0.3° | 0.3° |
| C9 | C8 | C7 | H1 | 179.7° | 179.7° |
| C8 | C9 | C10 | H4 | 179.0° | 180.0° |
| C10 | C5 | N4 | C6 | 179.4° | 179.7° |
| C10 | C5 | N4 | C3 | 179.1° | 180.0° |
| C10 | C5 | C6 | C7 | 0.2° | 0.3° |
| C10 | C5 | C6 | C1 | 179.8° | 179.7° |
| C24 | C21 | C20 | C19 | 180.0° | 180.0° |
| C24 | C21 | C20 | C23 | 0.5° | 0.1° |
| C24 | C21 | C22 | H9 | 0.0° | 0.1° |
| C21 | C24 | H10 | H11 | 120.0° | 120.0° |
| C21 | C24 | H10 | H12 | 120.0° | 119.9° |
| C21 | C24 | H11 | H12 | 120.0° | 120.0° |
| C21 | C20 | C19 | C23 | 179.5° | 180.0° |
| C20 | C21 | C22 | H9 | 179.6° | 180.0° |
| C20 | C21 | C24 | H10 | 90.2° | 90.0° |
| C20 | C21 | C24 | H11 | 29.8° | 30.1° |
| C20 | C21 | C24 | H12 | 149.8° | 150.1° |
| C21 | C20 | C23 | H13 | 89.8° | 90.0° |
| C21 | C20 | C23 | H14 | 150.2° | 150.0° |
| C21 | C20 | C23 | H15 | 30.2° | 30.0° |
| C21 | C20 | C19 | H16 | 179.5° | 180.0° |
| C5 | N4 | C3 | N12 | 178.6° | 180.0° |
| C5 | N4 | C3 | N2 | 1.1° | 0.6° |
| N4 | C5 | C6 | C7 | 179.6° | 180.0° |
| N4 | C5 | C6 | C1 | 0.8° | 0.0° |
| N4 | C5 | C10 | H4 | 1.2° | 0.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C6 | C5 | N4 | C3 | 1.5° | 0.3° |
| C5 | C6 | C7 | C1 | 179.6° | 180.0° |
| C5 | C6 | C1 | N2 | 0.4° | 0.0° |
| C5 | C6 | C1 | N11 | 179.2° | 180.0° |
| C5 | C6 | C7 | H1 | 179.7° | 180.0° |
| C6 | C5 | C10 | H4 | 179.5° | 179.7° |
| CL1 | C8 | C7 | C6 | 179.6° | 180.0° |
| CL1 | C8 | C7 | H1 | 0.4° | 0.0° |
| C8 | C7 | C6 | H1 | 180.0° | 180.0° |
| C8 | C7 | C6 | C1 | 179.9° | 180.0° |
| N4 | C3 | N12 | N2 | 179.7° | 179.4° |
| N4 | C3 | N2 | C1 | 0.2° | 0.6° |
| N4 | C3 | N12 | H5 | 0.0° | 0.1° |
| N4 | C3 | N12 | H6 | 120.0° | 179.9° |
| C19 | C20 | C23 | H13 | 89.8° | 90.0° |
| C19 | C20 | C23 | H14 | 30.2° | 30.0° |
| C19 | C20 | C23 | H15 | 150.2° | 150.0° |
| C20 | C23 | H13 | H14 | 120.0° | 120.0° |
| C20 | C23 | H13 | H15 | 120.0° | 120.0° |
| C20 | C23 | H14 | H15 | 120.0° | 120.0° |
| C23 | C20 | C19 | H16 | 0.0° | 0.0° |
| N12 | C3 | N2 | C1 | 179.9° | 180.0° |
| C3 | N12 | H5 | H6 | 120.0° | 179.9° |
| C3 | N2 | C1 | C6 | 0.9° | 0.3° |
| C3 | N2 | C1 | N11 | 178.7° | 179.7° |
| N2 | C3 | N12 | H5 | 179.7° | 179.5° |
| N2 | C3 | N12 | H6 | 60.2° | 0.6° |
| C7 | C6 | C1 | N2 | 179.2° | 180.0° |
| C7 | C6 | C1 | N11 | 1.2° | 0.0° |
| C6 | C1 | N2 | N11 | 179.6° | 180.0° |
| C1 | C6 | C7 | H1 | 0.1° | 0.0° |
| C6 | C1 | N11 | H2 | 179.5° | 0.0° |
| C6 | C1 | N11 | H3 | 59.6° | 180.0° |
| N2 | C1 | N11 | H2 | 0.0° | 180.0° |
| N2 | C1 | N11 | H3 | 120.0° | 0.0° |
| C1 | N11 | H2 | H3 | 120.0° | 179.9° |
| H7 | C28 | C27 | H8 | 0.1° | 0.2° |
| H10 | C24 | H11 | H12 | 120.0° | 120.0° |
| H13 | C23 | H14 | H15 | 119.9° | 120.0° |
