V97
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C2 | sing | 1.37Å | 1.44Å | |
| N3 | C2 | sing | 1.36Å | 1.33Å | |
| N3 | C4 | sing | 1.35Å | 1.32Å | |
| C2 | N1 | doub | 1.31Å | 1.33Å | |
| O10 | C4 | doub | 1.22Å | 1.40Å | |
| C4 | C8 | sing | 1.43Å | 1.41Å | |
| N1 | C9 | sing | 1.35Å | 1.32Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.45Å | 1.47Å | Aromatic |
| C9 | S5 | sing | 1.76Å | 1.70Å | Aromatic |
| C7 | C6 | doub | 1.32Å | 1.41Å | Aromatic |
| S5 | C6 | sing | 1.75Å | 1.69Å | Aromatic |
| C6 | C30 | sing | 1.51Å | 1.52Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C32 | C33 | sing | 1.53Å | 1.54Å | |
| C33 | C16 | sing | 1.51Å | 1.52Å | |
| O28 | C26 | doub | 1.21Å | 1.40Å | |
| C16 | C15 | doub | 1.34Å | 1.40Å | Aromatic |
| C16 | S12 | sing | 1.71Å | 1.69Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.43Å | Aromatic |
| S12 | C13 | sing | 1.76Å | 1.69Å | Aromatic |
| C26 | O27 | sing | 1.34Å | 1.40Å | |
| C26 | C20 | sing | 1.51Å | 1.54Å | |
| C14 | C13 | doub | 1.37Å | 1.41Å | Aromatic |
| C13 | C17 | sing | 1.47Å | 1.52Å | |
| N19 | C17 | sing | 1.35Å | 1.45Å | |
| N19 | C20 | sing | 1.47Å | 1.45Å | |
| C17 | O18 | doub | 1.22Å | 1.18Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.51Å | 1.53Å | |
| O25 | C23 | doub | 1.21Å | 1.26Å | |
| C23 | O24 | sing | 1.34Å | 1.26Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C30 | H8 | sing | 1.09Å | 1.10Å | |
| C30 | H9 | sing | 1.09Å | 1.10Å | |
| C31 | H10 | sing | 1.09Å | 1.10Å | |
| C31 | H11 | sing | 1.09Å | 1.10Å | |
| C32 | H12 | sing | 1.09Å | 1.10Å | |
| C32 | H13 | sing | 1.09Å | 1.10Å | |
| C33 | H14 | sing | 1.09Å | 1.10Å | |
| C33 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.08Å | 1.08Å | |
| N11 | H17 | sing | 0.97Å | 1.00Å | |
| N11 | H18 | sing | 0.97Å | 1.00Å | |
| N19 | H19 | sing | 0.97Å | 1.00Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| O24 | H21 | sing | 0.97Å | 0.95Å | |
| O27 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C2 | N3 | 118.5° | 119.2° |
| N11 | C2 | N1 | 117.5° | 119.2° |
| C2 | N11 | H17 | 120.0° | 120.0° |
| C2 | N11 | H18 | 120.0° | 120.1° |
| C2 | N3 | C4 | 119.0° | 120.3° |
| N3 | C2 | N1 | 124.0° | 121.6° |
| C2 | N3 | H20 | 120.5° | 119.9° |
| N3 | C4 | O10 | 119.7° | 120.5° |
| N3 | C4 | C8 | 120.3° | 118.9° |
| C4 | N3 | H20 | 120.5° | 119.9° |
| C2 | N1 | C9 | 118.8° | 121.6° |
| O10 | C4 | C8 | 120.0° | 120.6° |
| C4 | C8 | C9 | 116.9° | 118.0° |
| C4 | C8 | C7 | 129.4° | 129.9° |
| N1 | C9 | C8 | 121.0° | 119.7° |
| N1 | C9 | S5 | 132.0° | 130.8° |
| C9 | C8 | C7 | 113.8° | 112.1° |
| C8 | C9 | S5 | 107.0° | 109.6° |
| C8 | C7 | C6 | 112.9° | 114.8° |
| C8 | C7 | H16 | 123.6° | 122.6° |
| C9 | S5 | C6 | 99.1° | 92.2° |
| C7 | C6 | S5 | 107.2° | 111.3° |
| C7 | C6 | C30 | 129.2° | 124.3° |
| C6 | C7 | H16 | 123.5° | 122.6° |
| S5 | C6 | C30 | 123.6° | 124.3° |
| C6 | C30 | C31 | 109.2° | 109.5° |
| C6 | C30 | H8 | 109.5° | 109.5° |
| C6 | C30 | H9 | 109.5° | 109.5° |
| C30 | C31 | C32 | 112.7° | 109.5° |
| C31 | C30 | H8 | 109.6° | 109.5° |
| C31 | C30 | H9 | 109.5° | 109.4° |
| C30 | C31 | H10 | 108.7° | 109.5° |
| C30 | C31 | H11 | 108.6° | 109.5° |
| C31 | C32 | C33 | 111.9° | 109.5° |
| C32 | C31 | H10 | 108.7° | 109.4° |
| C32 | C31 | H11 | 108.7° | 109.5° |
| C31 | C32 | H12 | 108.9° | 109.4° |
| C31 | C32 | H13 | 108.9° | 109.5° |
| C32 | C33 | C16 | 106.7° | 109.4° |
| C33 | C32 | H12 | 108.9° | 109.5° |
| C33 | C32 | H13 | 108.8° | 109.5° |
| C32 | C33 | H14 | 110.2° | 109.4° |
| C32 | C33 | H15 | 110.1° | 109.5° |
| C33 | C16 | C15 | 128.0° | 124.5° |
| C33 | C16 | S12 | 125.1° | 124.6° |
| C16 | C33 | H14 | 110.2° | 109.5° |
| C16 | C33 | H15 | 110.2° | 109.5° |
| O28 | C26 | O27 | 116.9° | 120.1° |
| O28 | C26 | C20 | 119.5° | 119.9° |
| C15 | C16 | S12 | 106.8° | 111.0° |
| C16 | C15 | C14 | 114.1° | 115.1° |
| C16 | C15 | H2 | 122.9° | 122.5° |
| C16 | S12 | C13 | 98.5° | 91.6° |
| C15 | C14 | C13 | 113.1° | 113.3° |
| C15 | C14 | H1 | 123.4° | 123.4° |
| C14 | C15 | H2 | 123.0° | 122.5° |
| S12 | C13 | C14 | 107.4° | 109.1° |
| S12 | C13 | C17 | 124.4° | 125.4° |
| O27 | C26 | C20 | 119.2° | 120.0° |
| C26 | O27 | H22 | 109.5° | 117.0° |
| C26 | C20 | N19 | 108.4° | 109.5° |
| C26 | C20 | C21 | 113.6° | 109.5° |
| C26 | C20 | H3 | 109.3° | 109.5° |
| C14 | C13 | C17 | 128.2° | 125.5° |
| C13 | C14 | H1 | 123.5° | 123.3° |
| C13 | C17 | N19 | 118.7° | 120.0° |
| C13 | C17 | O18 | 121.2° | 120.0° |
| C17 | N19 | C20 | 121.5° | 120.0° |
| N19 | C17 | O18 | 120.1° | 120.0° |
| C17 | N19 | H19 | 119.2° | 120.0° |
| N19 | C20 | C21 | 105.5° | 109.5° |
| N19 | C20 | H3 | 110.5° | 109.5° |
| C20 | N19 | H19 | 119.2° | 120.0° |
| C20 | C21 | C22 | 115.5° | 109.5° |
| C21 | C20 | H3 | 109.4° | 109.4° |
| C20 | C21 | H4 | 107.9° | 109.4° |
| C20 | C21 | H5 | 107.9° | 109.5° |
| C21 | C22 | C23 | 111.4° | 109.5° |
| C22 | C21 | H4 | 108.0° | 109.4° |
| C22 | C21 | H5 | 108.0° | 109.5° |
| C21 | C22 | H6 | 109.0° | 109.4° |
| C21 | C22 | H7 | 109.0° | 109.5° |
| C22 | C23 | O25 | 120.1° | 120.0° |
| C22 | C23 | O24 | 119.8° | 120.0° |
| C23 | C22 | H6 | 109.0° | 109.5° |
| C23 | C22 | H7 | 109.0° | 109.5° |
| O25 | C23 | O24 | 120.2° | 120.0° |
| C23 | O24 | H21 | 109.5° | 117.0° |
| H4 | C21 | H5 | 109.4° | 109.5° |
| H6 | C22 | H7 | 109.4° | 109.4° |
| H8 | C30 | H9 | 109.5° | 109.5° |
| H10 | C31 | H11 | 109.5° | 109.5° |
| H12 | C32 | H13 | 109.5° | 109.5° |
| H14 | C33 | H15 | 109.5° | 109.5° |
| H17 | N11 | H18 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C2 | N3 | N1 | 179.9° | 180.0° |
| N11 | C2 | N3 | C4 | 179.8° | 179.8° |
| N11 | C2 | N1 | C9 | 179.9° | 179.9° |
| C2 | N11 | H17 | H18 | 180.0° | 179.9° |
| N11 | C2 | N3 | H20 | 0.2° | 0.0° |
| C2 | N3 | C4 | H20 | 180.0° | 179.8° |
| C2 | N3 | C4 | O10 | 179.8° | 179.8° |
| C2 | N3 | C4 | C8 | 0.1° | 0.3° |
| N3 | C2 | N1 | C9 | 0.2° | 0.0° |
| N3 | C2 | N11 | H17 | 180.0° | 179.9° |
| N3 | C2 | N11 | H18 | 0.1° | 0.1° |
| C4 | N3 | C2 | N1 | 0.1° | 0.3° |
| N3 | C4 | O10 | C8 | 179.9° | 179.8° |
| N3 | C4 | C8 | C9 | 0.5° | 0.1° |
| N3 | C4 | C8 | C7 | 179.9° | 180.0° |
| C2 | N1 | C9 | C8 | 0.6° | 0.3° |
| C2 | N1 | C9 | S5 | 180.0° | 180.0° |
| N1 | C2 | N11 | H17 | 0.0° | 0.1° |
| N1 | C2 | N11 | H18 | 180.0° | 180.0° |
| N1 | C2 | N3 | H20 | 179.9° | 180.0° |
| O10 | C4 | C8 | C9 | 179.4° | 179.9° |
| O10 | C4 | C8 | C7 | 0.2° | 0.1° |
| O10 | C4 | N3 | H20 | 0.2° | 0.1° |
| C4 | C8 | C9 | N1 | 0.8° | 0.2° |
| C4 | C8 | C9 | C7 | 179.7° | 180.0° |
| C4 | C8 | C9 | S5 | 179.7° | 180.0° |
| C4 | C8 | C7 | C6 | 179.6° | 180.0° |
| C4 | C8 | C7 | H16 | 0.4° | 0.1° |
| C8 | C4 | N3 | H20 | 179.9° | 179.9° |
| N1 | C9 | C8 | S5 | 179.5° | 179.7° |
| N1 | C9 | C8 | C7 | 179.5° | 179.7° |
| N1 | C9 | S5 | C6 | 179.5° | 179.7° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C8 | C9 | S5 | C6 | 0.1° | 0.0° |
| C9 | C8 | C7 | H16 | 180.0° | 180.0° |
| C7 | C8 | C9 | S5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H16 | 180.0° | 180.0° |
| C8 | C7 | C6 | S5 | 0.1° | 0.0° |
| C8 | C7 | C6 | C30 | 179.5° | 180.0° |
| C9 | S5 | C6 | C7 | 0.1° | 0.0° |
| C9 | S5 | C6 | C30 | 179.5° | 180.0° |
| C7 | C6 | S5 | C30 | 179.6° | 180.0° |
| C7 | C6 | C30 | C31 | 67.2° | 90.0° |
| C7 | C6 | C30 | H8 | 52.8° | 150.0° |
| C7 | C6 | C30 | H9 | 172.9° | 30.0° |
| S5 | C6 | C30 | C31 | 113.3° | 90.0° |
| S5 | C6 | C30 | H8 | 126.8° | 30.0° |
| S5 | C6 | C30 | H9 | 6.7° | 150.1° |
| S5 | C6 | C7 | H16 | 179.9° | 180.0° |
| C6 | C30 | C31 | H8 | 119.9° | 120.0° |
| C6 | C30 | C31 | H9 | 120.0° | 120.0° |
| C6 | C30 | C31 | C32 | 64.8° | 179.9° |
| C6 | C30 | H8 | H9 | 120.1° | 120.0° |
| C6 | C30 | C31 | H10 | 55.6° | 60.0° |
| C6 | C30 | C31 | H11 | 174.7° | 60.0° |
| C30 | C6 | C7 | H16 | 0.5° | 0.0° |
| C30 | C31 | C32 | H10 | 120.5° | 120.0° |
| C30 | C31 | C32 | H11 | 120.4° | 120.1° |
| C30 | C31 | C32 | C33 | 171.9° | 180.0° |
| C31 | C30 | H8 | H9 | 120.1° | 120.0° |
| C30 | C31 | H10 | H11 | 118.5° | 120.0° |
| C30 | C31 | C32 | H12 | 67.7° | 60.0° |
| C30 | C31 | C32 | H13 | 51.6° | 59.9° |
| C31 | C32 | C33 | H12 | 120.4° | 119.9° |
| C31 | C32 | C33 | H13 | 120.4° | 120.0° |
| C31 | C32 | C33 | C16 | 175.7° | 179.9° |
| C32 | C31 | C30 | H8 | 175.2° | 60.1° |
| C32 | C31 | C30 | H9 | 55.1° | 60.0° |
| C32 | C31 | H10 | H11 | 118.6° | 120.0° |
| C31 | C32 | H12 | H13 | 118.9° | 119.9° |
| C31 | C32 | C33 | H14 | 56.1° | 60.0° |
| C31 | C32 | C33 | H15 | 64.8° | 60.0° |
| C32 | C33 | C16 | H14 | 119.6° | 120.0° |
| C32 | C33 | C16 | H15 | 119.5° | 120.0° |
| C32 | C33 | C16 | C15 | 127.2° | 90.0° |
| C32 | C33 | C16 | S12 | 50.2° | 90.2° |
| C33 | C32 | C31 | H10 | 51.4° | 60.0° |
| C33 | C32 | C31 | H11 | 67.6° | 59.9° |
| C33 | C32 | H12 | H13 | 118.9° | 120.1° |
| C32 | C33 | H14 | H15 | 121.3° | 120.0° |
| C33 | C16 | C15 | S12 | 177.8° | 179.8° |
| C33 | C16 | C15 | C14 | 178.3° | 180.0° |
| C33 | C16 | S12 | C13 | 178.2° | 179.9° |
| C33 | C16 | C15 | H2 | 1.7° | 0.0° |
| C16 | C33 | C32 | H12 | 63.9° | 60.0° |
| C16 | C33 | C32 | H13 | 55.3° | 60.0° |
| C16 | C33 | H14 | H15 | 121.3° | 120.1° |
| O28 | C26 | O27 | C20 | 156.5° | 180.0° |
| O28 | C26 | C20 | N19 | 0.4° | 0.0° |
| O28 | C26 | C20 | C21 | 117.3° | 120.0° |
| O28 | C26 | C20 | H3 | 120.1° | 120.1° |
| O28 | C26 | O27 | H22 | 0.0° | 0.0° |
| C16 | C15 | C14 | H2 | 180.0° | 180.0° |
| C15 | C16 | S12 | C13 | 0.3° | 0.3° |
| C16 | C15 | C14 | C13 | 0.5° | 0.0° |
| C16 | C15 | C14 | H1 | 179.5° | 180.0° |
| C15 | C16 | C33 | H14 | 7.6° | 150.0° |
| C15 | C16 | C33 | H15 | 113.3° | 30.0° |
| S12 | C16 | C15 | C14 | 0.5° | 0.2° |
| C16 | S12 | C13 | C14 | 0.1° | 0.3° |
| C16 | S12 | C13 | C17 | 178.9° | 179.9° |
| S12 | C16 | C15 | H2 | 179.5° | 179.7° |
| S12 | C16 | C33 | H14 | 169.7° | 29.7° |
| S12 | C16 | C33 | H15 | 69.4° | 149.8° |
| C15 | C14 | C13 | S12 | 0.2° | 0.2° |
| C15 | C14 | C13 | H1 | 180.0° | 179.9° |
| C15 | C14 | C13 | C17 | 178.5° | 180.0° |
| S12 | C13 | C14 | C17 | 178.7° | 179.8° |
| S12 | C13 | C17 | N19 | 0.2° | 0.2° |
| S12 | C13 | C17 | O18 | 176.3° | 179.7° |
| S12 | C13 | C14 | H1 | 179.8° | 179.7° |
| O27 | C26 | C20 | N19 | 156.3° | 180.0° |
| O27 | C26 | C20 | C21 | 86.9° | 60.0° |
| O27 | C26 | C20 | H3 | 35.7° | 60.0° |
| C26 | C20 | N19 | C17 | 97.4° | 84.9° |
| C26 | C20 | N19 | C21 | 122.0° | 120.0° |
| C26 | C20 | N19 | H3 | 119.8° | 120.1° |
| C26 | C20 | C21 | H3 | 122.5° | 120.0° |
| C26 | C20 | C21 | C22 | 23.5° | 175.0° |
| C26 | C20 | C21 | H4 | 144.4° | 65.1° |
| C26 | C20 | C21 | H5 | 97.4° | 54.9° |
| C26 | C20 | N19 | H19 | 82.6° | 94.9° |
| C20 | C26 | O27 | H22 | 156.5° | 180.0° |
| C14 | C13 | C17 | N19 | 178.7° | 180.0° |
| C14 | C13 | C17 | O18 | 2.2° | 0.1° |
| C13 | C14 | C15 | H2 | 179.5° | 180.0° |
| C13 | C17 | N19 | O18 | 176.6° | 179.9° |
| C13 | C17 | N19 | C20 | 178.7° | 180.0° |
| C17 | C13 | C14 | H1 | 1.5° | 0.0° |
| C13 | C17 | N19 | H19 | 1.3° | 0.1° |
| C17 | N19 | C20 | H19 | 180.0° | 179.9° |
| C17 | N19 | C20 | C21 | 140.6° | 155.0° |
| C17 | N19 | C20 | H3 | 22.4° | 35.1° |
| C20 | N19 | C17 | O18 | 2.1° | 0.1° |
| N19 | C20 | C21 | H3 | 118.9° | 120.0° |
| N19 | C20 | C21 | C22 | 142.0° | 64.9° |
| N19 | C20 | C21 | H4 | 97.1° | 55.0° |
| N19 | C20 | C21 | H5 | 21.1° | 175.0° |
| O18 | C17 | N19 | H19 | 177.9° | 180.0° |
| C20 | C21 | C22 | H4 | 120.9° | 119.9° |
| C20 | C21 | C22 | H5 | 120.9° | 120.1° |
| C20 | C21 | C22 | C23 | 160.5° | 180.0° |
| C20 | C21 | H4 | H5 | 117.2° | 120.0° |
| C20 | C21 | C22 | H6 | 79.2° | 60.0° |
| C20 | C21 | C22 | H7 | 40.2° | 59.9° |
| C21 | C20 | N19 | H19 | 39.4° | 25.1° |
| C21 | C22 | C23 | H6 | 120.3° | 120.0° |
| C21 | C22 | C23 | H7 | 120.3° | 120.1° |
| C21 | C22 | C23 | O25 | 118.6° | 0.0° |
| C21 | C22 | C23 | O24 | 61.4° | 180.0° |
| C22 | C21 | C20 | H3 | 99.0° | 55.0° |
| C22 | C21 | H4 | H5 | 117.3° | 120.0° |
| C21 | C22 | H6 | H7 | 119.1° | 120.0° |
| C22 | C23 | O25 | O24 | 179.9° | 180.0° |
| C23 | C22 | C21 | H4 | 39.7° | 60.0° |
| C23 | C22 | C21 | H5 | 78.6° | 59.9° |
| C23 | C22 | H6 | H7 | 119.1° | 120.0° |
| C22 | C23 | O24 | H21 | 179.9° | 180.0° |
| O25 | C23 | C22 | H6 | 1.7° | 120.0° |
| O25 | C23 | C22 | H7 | 121.1° | 120.0° |
| O25 | C23 | O24 | H21 | 0.0° | 0.0° |
| O24 | C23 | C22 | H6 | 178.3° | 60.0° |
| O24 | C23 | C22 | H7 | 58.9° | 60.0° |
| H1 | C14 | C15 | H2 | 0.5° | 0.0° |
| H3 | C20 | C21 | H4 | 21.9° | 175.0° |
| H3 | C20 | C21 | H5 | 140.1° | 65.0° |
| H3 | C20 | N19 | H19 | 157.6° | 145.0° |
| H4 | C21 | C22 | H6 | 160.0° | 180.0° |
| H4 | C21 | C22 | H7 | 80.6° | 60.0° |
| H5 | C21 | C22 | H6 | 41.7° | 60.1° |
| H5 | C21 | C22 | H7 | 161.1° | 180.0° |
| H8 | C30 | C31 | H10 | 64.3° | NaN° |
| H8 | C30 | C31 | H11 | 54.8° | 60.0° |
| H9 | C30 | C31 | H10 | 175.6° | 60.0° |
| H9 | C30 | C31 | H11 | 65.3° | 180.0° |
| H10 | C31 | C32 | H12 | 171.8° | 180.0° |
| H10 | C31 | C32 | H13 | 68.9° | 60.0° |
| H11 | C31 | C32 | H12 | 52.7° | 60.0° |
| H11 | C31 | C32 | H13 | 172.0° | 180.0° |
| H12 | C32 | C33 | H14 | 176.5° | 59.9° |
| H12 | C32 | C33 | H15 | 55.6° | 179.9° |
| H13 | C32 | C33 | H14 | 64.2° | 180.0° |
| H13 | C32 | C33 | H15 | 174.9° | 60.0° |
