3V1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N29 | C28 | trip | 1.14Å | 1.18Å | |
| C28 | C27 | sing | 1.43Å | 1.27Å | |
| O26 | C25 | doub | 1.22Å | 1.24Å | |
| CL16 | C12 | sing | 1.74Å | 1.84Å | |
| N13 | C12 | doub | 1.30Å | 1.35Å | Aromatic |
| N13 | C14 | sing | 1.31Å | 1.37Å | Aromatic |
| C12 | S11 | sing | 1.71Å | 1.73Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C10 | doub | 1.36Å | 1.49Å | Aromatic |
| C27 | C25 | sing | 1.47Å | 1.47Å | |
| C27 | C30 | doub | 1.36Å | 1.33Å | |
| C25 | N24 | sing | 1.35Å | 1.33Å | |
| O9 | C8 | doub | 1.22Å | 1.21Å | |
| C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| S11 | C10 | sing | 1.76Å | 1.73Å | Aromatic |
| C10 | C8 | sing | 1.47Å | 1.48Å | |
| C8 | N7 | sing | 1.35Å | 1.34Å | |
| C32 | C30 | sing | 1.51Å | 1.51Å | |
| C32 | C34 | sing | 1.53Å | 1.53Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C30 | O31 | sing | 1.34Å | 1.33Å | |
| N24 | C21 | sing | 1.40Å | 1.37Å | |
| C21 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | O17 | sing | 1.36Å | 1.36Å | |
| C18 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| O17 | C1 | sing | 1.36Å | 1.37Å | |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| N7 | C5 | sing | 1.40Å | 1.35Å | |
| C34 | C33 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N7 | H5 | sing | 0.97Å | 1.00Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| N24 | H13 | sing | 0.97Å | 1.00Å | |
| O31 | H14 | sing | 0.97Å | 0.95Å | |
| C32 | H15 | sing | 1.09Å | 1.10Å | |
| C33 | H16 | sing | 1.09Å | 1.10Å | |
| C33 | H17 | sing | 1.09Å | 1.10Å | |
| C34 | H18 | sing | 1.09Å | 1.10Å | |
| C34 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N29 | C28 | C27 | 174.3° | 179.9° |
| C28 | C27 | C25 | 114.8° | 120.0° |
| C28 | C27 | C30 | 119.4° | 119.9° |
| O26 | C25 | C27 | 117.8° | 120.0° |
| O26 | C25 | N24 | 120.5° | 120.0° |
| CL16 | C12 | N13 | 120.1° | 124.8° |
| CL16 | C12 | S11 | 124.0° | 124.8° |
| C12 | N13 | C14 | 113.3° | 117.3° |
| N13 | C12 | S11 | 115.8° | 110.4° |
| N13 | C14 | C15 | 123.7° | 122.9° |
| N13 | C14 | C10 | 110.3° | 114.2° |
| C12 | S11 | C10 | 89.2° | 90.3° |
| C15 | C14 | C10 | 126.1° | 122.9° |
| C14 | C15 | H6 | 109.5° | 109.5° |
| C14 | C15 | H7 | 109.5° | 109.5° |
| C14 | C15 | H8 | 109.4° | 109.5° |
| C14 | C10 | S11 | 111.5° | 107.7° |
| C14 | C10 | C8 | 127.0° | 126.1° |
| C25 | C27 | C30 | 125.7° | 120.0° |
| C27 | C25 | N24 | 121.8° | 120.0° |
| C27 | C30 | C32 | 117.9° | 120.0° |
| C27 | C30 | O31 | 121.7° | 120.0° |
| C25 | N24 | C21 | 122.7° | 120.0° |
| C25 | N24 | H13 | 118.7° | 120.0° |
| O9 | C8 | C10 | 119.6° | 120.0° |
| O9 | C8 | N7 | 125.2° | 120.0° |
| C19 | C20 | C21 | 120.1° | 120.0° |
| C20 | C19 | C18 | 118.7° | 120.0° |
| C20 | C19 | H9 | 120.6° | 120.0° |
| C19 | C20 | H10 | 119.9° | 120.0° |
| C20 | C21 | N24 | 121.1° | 120.0° |
| C20 | C21 | C22 | 120.0° | 120.0° |
| C21 | C20 | H10 | 119.9° | 120.0° |
| C19 | C18 | O17 | 118.4° | 120.0° |
| C19 | C18 | C23 | 121.9° | 120.0° |
| C18 | C19 | H9 | 120.6° | 120.0° |
| S11 | C10 | C8 | 121.5° | 126.2° |
| C10 | C8 | N7 | 115.2° | 120.0° |
| C8 | N7 | C5 | 129.0° | 120.0° |
| C8 | N7 | H5 | 115.5° | 120.0° |
| C30 | C32 | C34 | 113.2° | 117.5° |
| C30 | C32 | C33 | 113.8° | 117.5° |
| C32 | C30 | O31 | 120.4° | 119.9° |
| C30 | C32 | H15 | 119.0° | 115.5° |
| C34 | C32 | C33 | 60.1° | 60.0° |
| C32 | C34 | C33 | 59.9° | 60.0° |
| C34 | C32 | H15 | 118.6° | 117.5° |
| C32 | C34 | H18 | 120.0° | 117.5° |
| C32 | C34 | H19 | 120.0° | 117.4° |
| C32 | C33 | C34 | 59.9° | 60.0° |
| C33 | C32 | H15 | 118.6° | 117.6° |
| C32 | C33 | H16 | 120.0° | 117.5° |
| C32 | C33 | H17 | 120.0° | 117.5° |
| C30 | O31 | H14 | 109.5° | 117.0° |
| N24 | C21 | C22 | 118.8° | 120.0° |
| C21 | N24 | H13 | 118.6° | 120.0° |
| C21 | C22 | C23 | 121.0° | 120.0° |
| C21 | C22 | H11 | 119.5° | 120.0° |
| O17 | C18 | C23 | 119.7° | 120.0° |
| C18 | O17 | C1 | 123.4° | 118.0° |
| C18 | C23 | C22 | 118.2° | 120.1° |
| C18 | C23 | H12 | 120.9° | 120.0° |
| O17 | C1 | C6 | 119.0° | 120.0° |
| O17 | C1 | C2 | 120.0° | 120.0° |
| C1 | C6 | C5 | 118.6° | 119.9° |
| C6 | C1 | C2 | 121.0° | 119.9° |
| C1 | C6 | H4 | 120.7° | 120.1° |
| C6 | C5 | N7 | 124.0° | 120.0° |
| C6 | C5 | C4 | 120.0° | 119.9° |
| C5 | C6 | H4 | 120.7° | 120.1° |
| N7 | C5 | C4 | 116.0° | 120.0° |
| C5 | N7 | H5 | 115.5° | 120.0° |
| C34 | C33 | H16 | 120.0° | 117.5° |
| C34 | C33 | H17 | 120.0° | 117.5° |
| C33 | C34 | H18 | 120.0° | 117.5° |
| C33 | C34 | H19 | 120.0° | 117.5° |
| C1 | C2 | C3 | 120.2° | 120.1° |
| C1 | C2 | H1 | 119.9° | 119.9° |
| C5 | C4 | C3 | 121.4° | 120.0° |
| C5 | C4 | H3 | 119.3° | 120.0° |
| C23 | C22 | H11 | 119.5° | 120.0° |
| C22 | C23 | H12 | 120.9° | 120.0° |
| C2 | C3 | C4 | 118.8° | 120.2° |
| C3 | C2 | H1 | 119.9° | 120.0° |
| C2 | C3 | H2 | 120.6° | 119.9° |
| C4 | C3 | H2 | 120.6° | 119.9° |
| C3 | C4 | H3 | 119.3° | 120.0° |
| H6 | C15 | H7 | 109.4° | 109.5° |
| H6 | C15 | H8 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H16 | C33 | H17 | 109.5° | 115.6° |
| H18 | C34 | H19 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N29 | C28 | C27 | C25 | 122.2° | 8.1° |
| N29 | C28 | C27 | C30 | 54.8° | 171.8° |
| C28 | C27 | C25 | O26 | 2.0° | 180.0° |
| C28 | C27 | C25 | C30 | 176.7° | 179.9° |
| C28 | C27 | C25 | N24 | 177.6° | 0.0° |
| C28 | C27 | C30 | C32 | 3.1° | 0.0° |
| C28 | C27 | C30 | O31 | 178.2° | 180.0° |
| O26 | C25 | C27 | N24 | 179.6° | 180.0° |
| O26 | C25 | C27 | C30 | 178.8° | 0.0° |
| O26 | C25 | N24 | C21 | 4.8° | 5.8° |
| O26 | C25 | N24 | H13 | 175.2° | 174.2° |
| CL16 | C12 | N13 | S11 | 180.0° | 180.0° |
| CL16 | C12 | N13 | C14 | 180.0° | 179.7° |
| CL16 | C12 | S11 | C10 | 179.6° | 180.0° |
| C12 | N13 | C14 | C15 | 179.7° | 180.0° |
| C12 | N13 | C14 | C10 | 0.4° | 0.5° |
| N13 | C12 | S11 | C10 | 0.4° | 0.0° |
| C14 | N13 | C12 | S11 | 0.0° | 0.3° |
| N13 | C14 | C15 | C10 | 179.2° | 179.4° |
| N13 | C14 | C10 | S11 | 0.7° | 0.5° |
| N13 | C14 | C10 | C8 | 179.2° | 179.8° |
| N13 | C14 | C15 | H6 | 0.0° | 90.0° |
| N13 | C14 | C15 | H7 | 120.0° | 150.0° |
| N13 | C14 | C15 | H8 | 120.0° | 30.0° |
| C12 | S11 | C10 | C14 | 0.6° | 0.2° |
| C12 | S11 | C10 | C8 | 179.2° | 180.0° |
| C15 | C14 | C10 | S11 | 180.0° | 179.9° |
| C15 | C14 | C10 | C8 | 1.5° | 0.3° |
| C14 | C15 | H6 | H7 | 120.0° | 120.0° |
| C14 | C15 | H6 | H8 | 120.0° | 120.0° |
| C14 | C15 | H7 | H8 | 120.0° | 120.0° |
| C14 | C10 | C8 | O9 | 131.4° | 0.3° |
| C14 | C10 | S11 | C8 | 178.6° | 179.7° |
| C14 | C10 | C8 | N7 | 49.2° | 179.7° |
| C10 | C14 | C15 | H6 | 179.2° | 90.6° |
| C10 | C14 | C15 | H7 | 60.8° | 29.4° |
| C10 | C14 | C15 | H8 | 59.1° | 149.4° |
| C25 | C27 | C30 | C32 | 179.7° | 180.0° |
| C25 | C27 | C30 | O31 | 1.6° | 0.0° |
| C27 | C25 | N24 | C21 | 174.8° | 174.2° |
| C27 | C25 | N24 | H13 | 5.2° | 5.8° |
| C30 | C27 | C25 | N24 | 0.9° | 180.0° |
| C27 | C30 | C32 | O31 | 178.6° | 180.0° |
| C27 | C30 | C32 | C34 | 130.0° | 120.0° |
| C27 | C30 | C32 | C33 | 163.7° | 171.4° |
| C27 | C30 | O31 | H14 | 180.0° | 179.9° |
| C27 | C30 | C32 | H15 | 16.3° | 25.6° |
| C25 | N24 | C21 | C20 | 42.8° | 145.5° |
| C25 | N24 | C21 | H13 | 180.0° | 180.0° |
| C25 | N24 | C21 | C22 | 140.7° | 34.5° |
| O9 | C8 | C10 | S11 | 50.3° | 180.0° |
| O9 | C8 | C10 | N7 | 179.4° | 180.0° |
| O9 | C8 | N7 | C5 | 13.5° | 5.7° |
| O9 | C8 | N7 | H5 | 166.6° | 174.2° |
| C19 | C20 | C21 | H10 | 180.0° | 180.0° |
| C20 | C19 | C18 | H9 | 180.0° | 179.9° |
| C19 | C20 | C21 | N24 | 178.6° | 180.0° |
| C19 | C20 | C21 | C22 | 2.2° | 0.0° |
| C20 | C19 | C18 | O17 | 179.7° | 180.0° |
| C20 | C19 | C18 | C23 | 0.2° | 0.3° |
| C21 | C20 | C19 | C18 | 1.0° | 0.0° |
| C20 | C21 | N24 | C22 | 176.5° | 179.9° |
| C20 | C21 | C22 | C23 | 2.3° | 0.3° |
| C21 | C20 | C19 | H9 | 179.0° | 180.0° |
| C20 | C21 | C22 | H11 | 177.7° | 180.0° |
| C20 | C21 | N24 | H13 | 137.2° | 34.6° |
| C19 | C18 | O17 | C23 | 179.9° | 179.7° |
| C19 | C18 | O17 | C1 | 85.6° | 176.1° |
| C19 | C18 | C23 | C22 | 0.1° | 0.5° |
| C18 | C19 | C20 | H10 | 179.0° | 180.0° |
| C19 | C18 | C23 | H12 | 179.9° | 179.8° |
| S11 | C10 | C8 | N7 | 129.2° | 0.0° |
| C10 | C8 | N7 | C5 | 167.2° | 174.3° |
| C10 | C8 | N7 | H5 | 12.8° | 5.8° |
| C8 | N7 | C5 | C6 | 3.5° | 34.6° |
| C8 | N7 | C5 | H5 | 180.0° | 180.0° |
| C8 | N7 | C5 | C4 | 176.4° | 145.5° |
| C30 | C32 | C34 | C33 | 105.1° | 107.5° |
| C30 | C32 | C34 | H15 | 146.5° | 144.9° |
| C30 | C32 | C33 | H15 | 147.6° | 145.1° |
| C32 | C30 | O31 | H14 | 1.4° | 0.0° |
| C30 | C32 | C33 | H16 | 146.5° | 145.1° |
| C30 | C32 | C33 | H17 | 5.4° | 0.0° |
| C30 | C32 | C34 | H18 | 4.3° | 0.0° |
| C30 | C32 | C34 | H19 | 145.4° | 145.0° |
| C34 | C32 | C33 | H15 | 108.4° | 107.5° |
| C34 | C32 | C30 | O31 | 51.3° | 60.0° |
| C32 | C34 | C33 | H18 | 109.4° | 107.5° |
| C32 | C34 | C33 | H19 | 109.4° | 107.4° |
| C34 | C32 | C33 | H16 | 109.4° | 107.5° |
| C34 | C32 | C33 | H17 | 109.4° | 107.5° |
| C32 | C34 | H18 | H19 | 144.7° | 145.6° |
| C33 | C32 | C30 | O31 | 14.9° | 8.6° |
| C32 | C33 | H16 | H17 | 144.8° | 145.7° |
| O31 | C30 | C32 | H15 | 162.4° | 154.4° |
| N24 | C21 | C22 | C23 | 178.7° | 179.8° |
| N24 | C21 | C20 | H10 | 1.4° | 0.1° |
| N24 | C21 | C22 | H11 | 1.2° | 0.1° |
| C21 | C22 | C23 | C18 | 1.1° | 0.5° |
| C21 | C22 | C23 | H11 | 180.0° | 179.7° |
| C22 | C21 | C20 | H10 | 177.8° | 180.0° |
| C21 | C22 | C23 | H12 | 178.9° | 179.8° |
| C22 | C21 | N24 | H13 | 39.3° | 145.5° |
| C18 | O17 | C1 | C6 | 150.9° | 113.1° |
| C18 | O17 | C1 | C2 | 29.3° | 67.2° |
| O17 | C18 | C23 | C22 | 179.8° | 179.8° |
| O17 | C18 | C19 | H9 | 0.3° | 0.1° |
| O17 | C18 | C23 | H12 | 0.3° | 0.0° |
| C23 | C18 | O17 | C1 | 94.6° | 4.2° |
| C18 | C23 | C22 | H12 | 180.0° | 179.7° |
| C23 | C18 | C19 | H9 | 179.9° | 179.8° |
| C18 | C23 | C22 | H11 | 178.9° | 179.8° |
| O17 | C1 | C6 | C2 | 179.8° | 179.7° |
| O17 | C1 | C6 | C5 | 180.0° | 179.8° |
| O17 | C1 | C2 | C3 | 179.5° | 179.7° |
| O17 | C1 | C2 | H1 | 0.6° | 0.3° |
| O17 | C1 | C6 | H4 | 0.0° | 0.4° |
| C1 | C6 | C5 | H4 | 180.0° | 179.9° |
| C1 | C6 | C5 | N7 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C6 | C1 | C2 | C3 | 0.7° | 0.0° |
| C6 | C1 | C2 | H1 | 179.2° | 180.0° |
| C6 | C5 | N7 | C4 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.2° | 0.1° |
| C6 | C5 | C4 | C3 | 0.0° | 0.1° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | N7 | H5 | 176.5° | 145.5° |
| N7 | C5 | C4 | C3 | 180.0° | 180.0° |
| N7 | C5 | C4 | H3 | 0.0° | 0.1° |
| N7 | C5 | C6 | H4 | 0.1° | 0.1° |
| C34 | C33 | H16 | H17 | 144.7° | 145.7° |
| C33 | C34 | H18 | H19 | 144.8° | 145.7° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C1 | C2 | C3 | H2 | 179.1° | 179.9° |
| C2 | C1 | C6 | H4 | 179.8° | 179.9° |
| C5 | C4 | C3 | C2 | 0.5° | 0.1° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | H2 | 179.4° | 179.9° |
| C4 | C5 | C6 | H4 | 179.8° | 180.0° |
| C4 | C5 | N7 | H5 | 3.6° | 34.4° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 179.5° | 180.0° |
| C4 | C3 | C2 | H1 | 179.1° | 180.0° |
| H1 | C2 | C3 | H2 | 1.0° | 0.1° |
| H2 | C3 | C4 | H3 | 0.5° | 0.0° |
| H6 | C15 | H7 | H8 | 120.0° | 120.0° |
| H9 | C19 | C20 | H10 | 1.0° | 0.0° |
| H11 | C22 | C23 | H12 | 1.1° | 0.0° |
| H15 | C32 | C33 | H16 | 1.1° | 0.0° |
| H15 | C32 | C33 | H17 | 142.2° | 145.0° |
| H15 | C32 | C34 | H18 | 142.1° | 144.9° |
| H15 | C32 | C34 | H19 | 1.1° | 0.1° |
| H16 | C33 | C34 | H18 | 141.1° | 145.0° |
| H16 | C33 | C34 | H19 | 0.0° | 0.0° |
| H17 | C33 | C34 | H18 | 0.0° | 0.0° |
| H17 | C33 | C34 | H19 | 141.1° | 145.1° |
