A1JEB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | N20 | sing | 1.47Å | 1.46Å | |
| C21 | N20 | sing | 1.47Å | 1.45Å | |
| N20 | C19 | sing | 1.39Å | 1.38Å | |
| N24 | O25 | sing | 1.22Å | 1.38Å | Aromatic |
| N24 | C23 | doub | 1.31Å | 1.31Å | Aromatic |
| O25 | N26 | sing | 1.21Å | 1.39Å | Aromatic |
| C19 | C23 | sing | 1.46Å | 1.44Å | Aromatic |
| C19 | C18 | doub | 1.37Å | 1.37Å | Aromatic |
| C23 | C27 | sing | 1.49Å | 1.43Å | Aromatic |
| N26 | C27 | doub | 1.31Å | 1.31Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C27 | C16 | sing | 1.41Å | 1.43Å | Aromatic |
| C17 | C16 | doub | 1.36Å | 1.35Å | Aromatic |
| C16 | S15 | sing | 1.76Å | 1.76Å | |
| C11 | C10 | doub | 1.34Å | 1.33Å | |
| C11 | C12 | sing | 1.46Å | 1.42Å | |
| C10 | N3 | sing | 1.37Å | 1.37Å | |
| C13 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.37Å | 1.39Å | Aromatic |
| C12 | C32 | sing | 1.41Å | 1.41Å | Aromatic |
| N3 | C4 | sing | 1.47Å | 1.46Å | |
| N3 | C2 | sing | 1.35Å | 1.39Å | |
| C14 | S15 | sing | 1.76Å | 1.76Å | |
| C14 | C30 | doub | 1.39Å | 1.38Å | Aromatic |
| S15 | O29 | doub | 1.42Å | 1.44Å | |
| S15 | O28 | doub | 1.42Å | 1.44Å | |
| C32 | C2 | sing | 1.47Å | 1.47Å | |
| C32 | C31 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C2 | O1 | doub | 1.22Å | 1.22Å | |
| C30 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.39Å | Aromatic |
| C5 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | N7 | sing | 1.35Å | 1.34Å | Aromatic |
| C9 | N8 | doub | 1.31Å | 1.33Å | Aromatic |
| N7 | N8 | sing | 1.40Å | 1.35Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| N7 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C30 | H17 | sing | 1.08Å | 1.08Å | |
| C31 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | N20 | C21 | 114.6° | 111.0° |
| C22 | N20 | C19 | 122.9° | 111.0° |
| N20 | C22 | H10 | 109.5° | 109.5° |
| N20 | C22 | H11 | 109.5° | 109.5° |
| N20 | C22 | H12 | 109.5° | 109.5° |
| C21 | N20 | C19 | 122.4° | 111.0° |
| N20 | C21 | H7 | 109.5° | 109.5° |
| N20 | C21 | H8 | 109.4° | 109.5° |
| N20 | C21 | H9 | 109.5° | 109.5° |
| N20 | C19 | C23 | 120.9° | 120.7° |
| N20 | C19 | C18 | 123.0° | 120.7° |
| O25 | N24 | C23 | 105.0° | 109.2° |
| N24 | O25 | N26 | 111.5° | 116.3° |
| N24 | C23 | C19 | 129.4° | 138.9° |
| N24 | C23 | C27 | 109.3° | 102.9° |
| O25 | N26 | C27 | 105.0° | 109.0° |
| C23 | C19 | C18 | 116.0° | 118.6° |
| C19 | C23 | C27 | 121.2° | 118.2° |
| C19 | C18 | C17 | 122.7° | 121.7° |
| C19 | C18 | H16 | 118.7° | 119.1° |
| C23 | C27 | N26 | 109.2° | 102.7° |
| C23 | C27 | C16 | 119.8° | 118.5° |
| N26 | C27 | C16 | 131.0° | 138.8° |
| C18 | C17 | C16 | 122.5° | 122.8° |
| C18 | C17 | H6 | 118.8° | 118.6° |
| C17 | C18 | H16 | 118.7° | 119.2° |
| C27 | C16 | C17 | 117.7° | 120.1° |
| C27 | C16 | S15 | 122.3° | 119.9° |
| C17 | C16 | S15 | 119.7° | 120.0° |
| C16 | C17 | H6 | 118.7° | 118.6° |
| C16 | S15 | C14 | 105.1° | 107.2° |
| C16 | S15 | O29 | 108.2° | 106.4° |
| C16 | S15 | O28 | 108.0° | 106.4° |
| C10 | C11 | C12 | 120.1° | 119.4° |
| C11 | C10 | N3 | 122.3° | 122.4° |
| C11 | C10 | H4 | 118.9° | 118.8° |
| C10 | C11 | H15 | 120.0° | 120.3° |
| C11 | C12 | C13 | 122.2° | 122.0° |
| C11 | C12 | C32 | 118.7° | 118.3° |
| C12 | C11 | H15 | 120.0° | 120.3° |
| C10 | N3 | C4 | 118.5° | 118.9° |
| C10 | N3 | C2 | 123.3° | 122.3° |
| N3 | C10 | H4 | 118.8° | 118.8° |
| C12 | C13 | C14 | 120.0° | 119.7° |
| C13 | C12 | C32 | 119.1° | 119.7° |
| C12 | C13 | H5 | 120.0° | 120.1° |
| C13 | C14 | S15 | 119.2° | 119.6° |
| C13 | C14 | C30 | 121.1° | 120.9° |
| C14 | C13 | H5 | 120.0° | 120.2° |
| C12 | C32 | C2 | 120.9° | 118.3° |
| C12 | C32 | C31 | 119.6° | 119.7° |
| C4 | N3 | C2 | 117.7° | 118.9° |
| N3 | C4 | C5 | 110.8° | 109.5° |
| N3 | C4 | H1 | 109.1° | 109.5° |
| N3 | C4 | H2 | 109.2° | 109.5° |
| N3 | C2 | C32 | 114.7° | 119.3° |
| N3 | C2 | O1 | 121.3° | 120.4° |
| S15 | C14 | C30 | 119.7° | 119.6° |
| C14 | S15 | O29 | 108.2° | 106.4° |
| C14 | S15 | O28 | 107.8° | 106.4° |
| C14 | C30 | C31 | 119.2° | 120.8° |
| C14 | C30 | H17 | 120.4° | 119.6° |
| O29 | S15 | O28 | 118.8° | 123.2° |
| C2 | C32 | C31 | 119.4° | 122.0° |
| C32 | C2 | O1 | 124.0° | 120.4° |
| C32 | C31 | C30 | 121.0° | 119.4° |
| C32 | C31 | H18 | 119.5° | 120.3° |
| C4 | C5 | C6 | 127.4° | 126.0° |
| C4 | C5 | C9 | 128.4° | 126.0° |
| C5 | C4 | H1 | 109.2° | 109.5° |
| C5 | C4 | H2 | 109.1° | 109.5° |
| C31 | C30 | H17 | 120.4° | 119.6° |
| C30 | C31 | H18 | 119.5° | 120.3° |
| C6 | C5 | C9 | 103.9° | 107.9° |
| C5 | C6 | N7 | 107.6° | 107.8° |
| C5 | C6 | H3 | 126.2° | 126.1° |
| C5 | C9 | N8 | 111.4° | 108.2° |
| C5 | C9 | H14 | 124.3° | 125.9° |
| C6 | N7 | N8 | 111.9° | 107.9° |
| N7 | C6 | H3 | 126.2° | 126.1° |
| C6 | N7 | H13 | 124.0° | 126.0° |
| C9 | N8 | N7 | 105.2° | 108.2° |
| N8 | C9 | H14 | 124.3° | 125.9° |
| N8 | N7 | H13 | 124.0° | 126.1° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H7 | C21 | H8 | 109.5° | 109.4° |
| H7 | C21 | H9 | 109.4° | 109.5° |
| H8 | C21 | H9 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.5° | 109.4° |
| H10 | C22 | H12 | 109.5° | 109.4° |
| H11 | C22 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | N20 | C21 | C19 | 175.2° | 124.0° |
| C22 | N20 | C19 | C23 | 44.2° | 116.0° |
| C22 | N20 | C19 | C18 | 133.5° | 64.2° |
| C22 | N20 | C21 | H7 | 180.0° | 60.0° |
| C22 | N20 | C21 | H8 | 60.0° | 180.0° |
| C22 | N20 | C21 | H9 | 60.0° | 60.0° |
| N20 | C22 | H10 | H11 | 120.0° | 120.0° |
| N20 | C22 | H10 | H12 | 120.0° | 120.0° |
| N20 | C22 | H11 | H12 | 120.0° | 120.1° |
| C21 | N20 | C19 | C23 | 140.9° | 120.0° |
| C21 | N20 | C19 | C18 | 41.3° | 59.8° |
| N20 | C21 | H7 | H8 | 120.0° | 120.0° |
| N20 | C21 | H7 | H9 | 120.0° | 120.0° |
| N20 | C21 | H8 | H9 | 120.0° | 120.0° |
| C21 | N20 | C22 | H10 | 180.0° | 63.9° |
| C21 | N20 | C22 | H11 | 60.0° | 176.1° |
| C21 | N20 | C22 | H12 | 60.0° | 56.0° |
| N20 | C19 | C23 | N24 | 1.9° | 0.2° |
| N20 | C19 | C23 | C18 | 177.9° | 179.8° |
| N20 | C19 | C23 | C27 | 177.0° | 180.0° |
| N20 | C19 | C18 | C17 | 177.4° | 179.8° |
| C19 | N20 | C21 | H7 | 4.8° | 176.0° |
| C19 | N20 | C21 | H8 | 115.2° | 56.1° |
| C19 | N20 | C21 | H9 | 124.8° | 63.9° |
| C19 | N20 | C22 | H10 | 4.8° | 60.0° |
| C19 | N20 | C22 | H11 | 124.8° | 60.0° |
| C19 | N20 | C22 | H12 | 115.2° | 179.9° |
| N20 | C19 | C18 | H16 | 2.7° | 0.2° |
| O25 | N24 | C23 | C19 | 178.8° | 180.0° |
| O25 | N24 | C23 | C27 | 0.2° | 0.2° |
| N24 | O25 | N26 | C27 | 0.1° | 0.3° |
| C23 | N24 | O25 | N26 | 0.1° | 0.1° |
| N24 | C23 | C19 | C27 | 178.9° | 179.8° |
| N24 | C23 | C19 | C18 | 179.8° | 180.0° |
| N24 | C23 | C27 | N26 | 0.3° | 0.4° |
| N24 | C23 | C27 | C16 | 179.3° | 179.6° |
| O25 | N26 | C27 | C23 | 0.2° | 0.4° |
| O25 | N26 | C27 | C16 | 179.3° | 179.5° |
| C19 | C23 | C27 | N26 | 178.8° | 179.8° |
| C23 | C19 | C18 | C17 | 0.5° | 0.0° |
| C19 | C23 | C27 | C16 | 1.6° | 0.5° |
| C23 | C19 | C18 | H16 | 179.5° | 180.0° |
| C18 | C19 | C23 | C27 | 0.9° | 0.2° |
| C19 | C18 | C17 | H16 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.8° | 0.0° |
| C19 | C18 | C17 | H6 | 179.2° | 179.7° |
| C23 | C27 | N26 | C16 | 179.6° | 179.1° |
| C23 | C27 | C16 | C17 | 1.8° | 0.5° |
| C23 | C27 | C16 | S15 | 172.7° | 179.5° |
| N26 | C27 | C16 | C17 | 178.7° | 179.4° |
| N26 | C27 | C16 | S15 | 6.8° | 0.5° |
| C18 | C17 | C16 | C27 | 1.4° | 0.2° |
| C18 | C17 | C16 | H6 | 180.0° | 179.8° |
| C18 | C17 | C16 | S15 | 173.2° | 179.7° |
| C27 | C16 | C17 | S15 | 174.7° | 180.0° |
| C27 | C16 | S15 | C14 | 81.1° | 65.0° |
| C27 | C16 | S15 | O29 | 34.2° | 48.6° |
| C27 | C16 | S15 | O28 | 164.0° | 178.5° |
| C27 | C16 | C17 | H6 | 178.6° | 180.0° |
| C17 | C16 | S15 | C14 | 93.3° | 115.0° |
| C17 | C16 | S15 | O29 | 151.4° | 131.5° |
| C17 | C16 | S15 | O28 | 21.6° | 1.4° |
| C16 | C17 | C18 | H16 | 179.1° | 180.0° |
| C16 | S15 | C14 | C13 | 98.9° | 90.0° |
| C16 | S15 | C14 | O29 | 115.4° | 113.5° |
| C16 | S15 | C14 | O28 | 115.0° | 113.5° |
| C16 | S15 | C14 | C30 | 83.8° | 90.0° |
| C16 | S15 | O29 | O28 | 123.4° | 122.9° |
| S15 | C16 | C17 | H6 | 6.8° | 0.0° |
| C10 | C11 | C12 | H15 | 180.0° | 180.0° |
| C11 | C10 | N3 | H4 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 177.0° | 180.0° |
| C10 | C11 | C12 | C32 | 1.4° | 0.3° |
| C11 | C10 | N3 | C4 | 170.5° | 180.0° |
| C11 | C10 | N3 | C2 | 2.1° | 0.3° |
| C12 | C11 | C10 | N3 | 0.6° | 0.0° |
| C11 | C12 | C13 | C32 | 178.4° | 179.7° |
| C11 | C12 | C13 | C14 | 179.2° | 180.0° |
| C11 | C12 | C32 | C2 | 1.9° | 0.3° |
| C11 | C12 | C32 | C31 | 179.9° | 179.7° |
| C12 | C11 | C10 | H4 | 179.4° | 180.0° |
| C11 | C12 | C13 | H5 | 0.8° | 0.0° |
| C10 | N3 | C4 | C2 | 173.0° | 179.7° |
| C10 | N3 | C2 | C32 | 1.4° | 0.3° |
| C10 | N3 | C4 | C5 | 98.1° | 89.7° |
| C10 | N3 | C2 | O1 | 178.5° | 179.7° |
| C10 | N3 | C4 | H1 | 141.7° | 30.3° |
| C10 | N3 | C4 | H2 | 22.1° | 150.3° |
| N3 | C10 | C11 | H15 | 179.4° | 179.9° |
| C12 | C13 | C14 | H5 | 180.0° | 179.9° |
| C12 | C13 | C14 | S15 | 177.2° | 180.0° |
| C12 | C13 | C14 | C30 | 0.1° | 0.1° |
| C13 | C12 | C32 | C2 | 176.6° | 180.0° |
| C13 | C12 | C32 | C31 | 1.4° | 0.0° |
| C13 | C12 | C11 | H15 | 2.9° | 0.0° |
| C14 | C13 | C12 | C32 | 0.8° | 0.3° |
| C13 | C14 | S15 | C30 | 177.3° | 180.0° |
| C13 | C14 | S15 | O29 | 16.5° | 23.5° |
| C13 | C14 | S15 | O28 | 146.1° | 156.5° |
| C13 | C14 | C30 | C31 | 0.4° | 0.5° |
| C13 | C14 | C30 | H17 | 179.5° | 180.0° |
| C12 | C32 | C2 | N3 | 0.5° | 0.0° |
| C12 | C32 | C2 | C31 | 178.0° | 180.0° |
| C12 | C32 | C2 | O1 | 179.5° | 180.0° |
| C12 | C32 | C31 | C30 | 1.1° | 0.6° |
| C32 | C12 | C13 | H5 | 179.1° | 179.8° |
| C32 | C12 | C11 | H15 | 178.7° | 179.8° |
| C12 | C32 | C31 | H18 | 178.9° | 179.7° |
| C4 | N3 | C2 | C32 | 171.2° | 180.0° |
| N3 | C4 | C5 | H1 | 120.2° | 120.0° |
| N3 | C4 | C5 | H2 | 120.2° | 120.0° |
| C4 | N3 | C2 | O1 | 8.9° | 0.0° |
| N3 | C4 | C5 | C6 | 107.3° | 90.0° |
| N3 | C4 | C5 | C9 | 66.0° | 90.3° |
| N3 | C4 | H1 | H2 | 119.4° | 120.0° |
| C4 | N3 | C10 | H4 | 9.5° | 0.0° |
| N3 | C2 | C32 | O1 | 180.0° | 180.0° |
| N3 | C2 | C32 | C31 | 178.5° | 180.0° |
| C2 | N3 | C4 | C5 | 74.9° | 90.0° |
| C2 | N3 | C4 | H1 | 45.3° | 150.0° |
| C2 | N3 | C4 | H2 | 164.9° | 30.0° |
| C2 | N3 | C10 | H4 | 177.9° | 179.7° |
| C14 | S15 | O29 | O28 | 123.2° | 123.0° |
| S15 | C14 | C30 | C31 | 176.8° | 179.4° |
| S15 | C14 | C13 | H5 | 2.8° | 0.1° |
| S15 | C14 | C30 | H17 | 3.2° | 0.0° |
| C30 | C14 | S15 | O29 | 160.8° | 156.5° |
| C30 | C14 | S15 | O28 | 31.2° | 23.5° |
| C14 | C30 | C31 | C32 | 0.2° | 0.8° |
| C14 | C30 | C31 | H17 | 180.0° | 179.5° |
| C30 | C14 | C13 | H5 | 179.9° | 180.0° |
| C14 | C30 | C31 | H18 | 179.8° | 179.9° |
| C2 | C32 | C31 | C30 | 176.9° | 179.4° |
| C2 | C32 | C31 | H18 | 3.1° | 0.3° |
| C31 | C32 | C2 | O1 | 1.5° | 0.0° |
| C32 | C31 | C30 | H18 | 180.0° | 179.1° |
| C32 | C31 | C30 | H17 | 179.9° | 179.7° |
| C4 | C5 | C6 | C9 | 174.6° | 179.7° |
| C4 | C5 | C6 | N7 | 174.3° | 180.0° |
| C4 | C5 | C9 | N8 | 174.2° | 179.8° |
| C5 | C4 | H1 | H2 | 119.4° | 120.0° |
| C4 | C5 | C6 | H3 | 5.7° | 0.1° |
| C4 | C5 | C9 | H14 | 5.7° | 0.0° |
| C5 | C6 | N7 | H3 | 180.0° | 179.9° |
| C6 | C5 | C9 | N8 | 0.3° | 0.5° |
| C5 | C6 | N7 | N8 | 0.2° | 0.0° |
| C6 | C5 | C4 | H1 | 12.9° | 29.9° |
| C6 | C5 | C4 | H2 | 132.5° | 150.0° |
| C5 | C6 | N7 | H13 | 179.8° | 180.0° |
| C6 | C5 | C9 | H14 | 179.8° | 179.7° |
| C9 | C5 | C6 | N7 | 0.3° | 0.3° |
| C5 | C9 | N8 | H14 | 180.0° | 179.8° |
| C5 | C9 | N8 | N7 | 0.1° | 0.5° |
| C9 | C5 | C4 | H1 | 173.8° | 149.7° |
| C9 | C5 | C4 | H2 | 54.2° | 29.7° |
| C9 | C5 | C6 | H3 | 179.7° | 179.8° |
| C6 | N7 | N8 | C9 | 0.0° | 0.3° |
| C6 | N7 | N8 | H13 | 180.0° | 179.9° |
| C9 | N8 | N7 | H13 | 179.9° | 179.7° |
| N8 | N7 | C6 | H3 | 179.8° | 179.9° |
| N7 | N8 | C9 | H14 | 179.9° | 179.7° |
| H3 | C6 | N7 | H13 | 0.2° | 0.0° |
| H4 | C10 | C11 | H15 | 0.6° | 0.0° |
| H6 | C17 | C18 | H16 | 0.8° | 0.3° |
| H7 | C21 | H8 | H9 | 120.0° | 120.0° |
| H10 | C22 | H11 | H12 | 120.0° | 119.9° |
| H17 | C30 | C31 | H18 | 0.1° | 0.6° |
