A1EJX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | N3 | sing | 1.34Å | 1.36Å | |
| C1 | C2 | sing | 1.42Å | 1.45Å | |
| N23 | C22 | doub | 1.30Å | 1.32Å | Aromatic |
| N23 | N21 | sing | 1.40Å | 1.37Å | Aromatic |
| N20 | C2 | sing | 1.39Å | 1.35Å | |
| C22 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| N3 | C13 | sing | 1.38Å | 1.40Å | |
| C2 | C4 | doub | 1.39Å | 1.39Å | |
| N21 | C8 | sing | 1.37Å | 1.35Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.47Å | |
| C4 | C6 | sing | 1.48Å | 1.50Å | |
| C15 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | N14 | doub | 1.33Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.48Å | 1.49Å | |
| C17 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| N14 | C16 | sing | 1.31Å | 1.34Å | Aromatic |
| C19 | C24 | doub | 1.40Å | 1.39Å | Aromatic |
| O31 | C29 | doub | 1.22Å | 1.22Å | |
| C9 | F12 | sing | 1.35Å | 1.35Å | |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C29 | sing | 1.48Å | 1.50Å | |
| C26 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
| C29 | N30 | sing | 1.35Å | 1.34Å | |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| N30 | C32 | sing | 1.46Å | 1.46Å | |
| N30 | C33 | sing | 1.46Å | 1.46Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C25 | H7 | sing | 1.08Å | 1.08Å | |
| C27 | H8 | sing | 1.08Å | 1.08Å | |
| C28 | H9 | sing | 1.08Å | 1.08Å | |
| C32 | H10 | sing | 1.09Å | 1.10Å | |
| C32 | H11 | sing | 1.09Å | 1.10Å | |
| C32 | H12 | sing | 1.09Å | 1.10Å | |
| C33 | H13 | sing | 1.09Å | 1.10Å | |
| C33 | H14 | sing | 1.09Å | 1.10Å | |
| C33 | H15 | sing | 1.09Å | 1.10Å | |
| N20 | H16 | sing | 0.97Å | 1.00Å | |
| N20 | H17 | sing | 0.97Å | 1.00Å | |
| N21 | H18 | sing | 0.97Å | 1.00Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C1 | N3 | 121.0° | 119.3° |
| O18 | C1 | C2 | 124.4° | 119.3° |
| N3 | C1 | C2 | 114.6° | 121.5° |
| C1 | N3 | C13 | 125.3° | 121.5° |
| C1 | N3 | H19 | 117.3° | 119.2° |
| C1 | C2 | N20 | 115.0° | 120.1° |
| C1 | C2 | C4 | 123.5° | 119.9° |
| C22 | N23 | N21 | 106.1° | 109.7° |
| N23 | C22 | C7 | 111.5° | 108.7° |
| N23 | C22 | H5 | 124.2° | 125.6° |
| N23 | N21 | C8 | 111.5° | 108.0° |
| N23 | N21 | H18 | 124.3° | 126.0° |
| N20 | C2 | C4 | 121.5° | 120.1° |
| C2 | N20 | H16 | 109.5° | 120.0° |
| C2 | N20 | H17 | 109.5° | 120.0° |
| C22 | C7 | C8 | 104.2° | 107.0° |
| C22 | C7 | C6 | 136.9° | 133.5° |
| C7 | C22 | H5 | 124.3° | 125.7° |
| N3 | C13 | C15 | 120.7° | 120.8° |
| N3 | C13 | C5 | 120.1° | 120.2° |
| C13 | N3 | H19 | 117.3° | 119.3° |
| C2 | C4 | C5 | 118.6° | 118.3° |
| C2 | C4 | C6 | 121.2° | 120.9° |
| N21 | C8 | C7 | 106.8° | 106.6° |
| N21 | C8 | C9 | 134.0° | 133.6° |
| C8 | N21 | H18 | 124.3° | 126.0° |
| C8 | C7 | C6 | 118.9° | 119.5° |
| C7 | C8 | C9 | 119.2° | 119.8° |
| C7 | C6 | C4 | 123.2° | 120.3° |
| C7 | C6 | C11 | 119.6° | 119.5° |
| C15 | C13 | C5 | 119.1° | 119.1° |
| C13 | C15 | C17 | 119.3° | 118.3° |
| C13 | C15 | H3 | 120.3° | 120.9° |
| C13 | C5 | C4 | 117.3° | 118.7° |
| C13 | C5 | N14 | 121.6° | 120.7° |
| C5 | C4 | C6 | 120.2° | 120.9° |
| C4 | C5 | N14 | 121.1° | 120.6° |
| C4 | C6 | C11 | 117.2° | 120.2° |
| C15 | C17 | C19 | 120.6° | 120.3° |
| C15 | C17 | C16 | 117.3° | 119.3° |
| C17 | C15 | H3 | 120.4° | 120.8° |
| C5 | N14 | C16 | 118.1° | 121.6° |
| C8 | C9 | F12 | 118.1° | 119.9° |
| C8 | C9 | C10 | 122.5° | 120.1° |
| C6 | C11 | C10 | 121.1° | 120.4° |
| C6 | C11 | H2 | 119.4° | 119.8° |
| C27 | C28 | C19 | 121.3° | 120.1° |
| C28 | C27 | C26 | 120.8° | 119.9° |
| C28 | C27 | H8 | 119.6° | 120.0° |
| C27 | C28 | H9 | 119.4° | 120.0° |
| C28 | C19 | C17 | 120.9° | 120.0° |
| C28 | C19 | C24 | 117.7° | 120.0° |
| C19 | C28 | H9 | 119.4° | 120.0° |
| C27 | C26 | C29 | 118.3° | 120.0° |
| C27 | C26 | C25 | 118.3° | 120.0° |
| C26 | C27 | H8 | 119.6° | 120.1° |
| C19 | C17 | C16 | 121.9° | 120.4° |
| C17 | C19 | C24 | 121.4° | 120.0° |
| C17 | C16 | N14 | 124.5° | 121.1° |
| C17 | C16 | H4 | 117.8° | 119.4° |
| N14 | C16 | H4 | 117.7° | 119.5° |
| C19 | C24 | C25 | 121.2° | 120.0° |
| C19 | C24 | H6 | 119.4° | 120.0° |
| O31 | C29 | C26 | 118.8° | 120.0° |
| O31 | C29 | N30 | 122.2° | 120.0° |
| F12 | C9 | C10 | 119.4° | 119.9° |
| C9 | C10 | C11 | 118.7° | 120.7° |
| C9 | C10 | H1 | 120.7° | 119.7° |
| C11 | C10 | H1 | 120.6° | 119.6° |
| C10 | C11 | H2 | 119.4° | 119.8° |
| C29 | C26 | C25 | 123.4° | 120.0° |
| C26 | C29 | N30 | 119.0° | 120.0° |
| C26 | C25 | C24 | 120.7° | 120.0° |
| C26 | C25 | H7 | 119.7° | 120.0° |
| C29 | N30 | C32 | 120.0° | 120.0° |
| C29 | N30 | C33 | 125.3° | 120.0° |
| C25 | C24 | H6 | 119.4° | 120.0° |
| C24 | C25 | H7 | 119.7° | 120.0° |
| C32 | N30 | C33 | 114.8° | 120.0° |
| N30 | C32 | H10 | 109.5° | 109.5° |
| N30 | C32 | H11 | 109.5° | 109.5° |
| N30 | C32 | H12 | 109.5° | 109.5° |
| N30 | C33 | H13 | 109.5° | 109.5° |
| N30 | C33 | H14 | 109.5° | 109.5° |
| N30 | C33 | H15 | 109.5° | 109.5° |
| H10 | C32 | H11 | 109.4° | 109.5° |
| H10 | C32 | H12 | 109.5° | 109.4° |
| H11 | C32 | H12 | 109.5° | 109.5° |
| H13 | C33 | H14 | 109.5° | 109.4° |
| H13 | C33 | H15 | 109.4° | 109.4° |
| H14 | C33 | H15 | 109.5° | 109.5° |
| H16 | N20 | H17 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C1 | N3 | C2 | 179.0° | 179.9° |
| O18 | C1 | C2 | N20 | 4.2° | 0.0° |
| O18 | C1 | N3 | C13 | 171.7° | 180.0° |
| O18 | C1 | C2 | C4 | 176.3° | 179.8° |
| O18 | C1 | N3 | H19 | 8.3° | 0.0° |
| N3 | C1 | C2 | N20 | 174.8° | 179.9° |
| C1 | N3 | C13 | H19 | 180.0° | 179.9° |
| N3 | C1 | C2 | C4 | 4.7° | 0.3° |
| C1 | N3 | C13 | C15 | 172.8° | 180.0° |
| C1 | N3 | C13 | C5 | 7.8° | 0.2° |
| C1 | C2 | N20 | C4 | 179.6° | 179.7° |
| C2 | C1 | N3 | C13 | 9.3° | 0.1° |
| C1 | C2 | C4 | C5 | 1.0° | 0.2° |
| C1 | C2 | C4 | C6 | 179.8° | 180.0° |
| C1 | C2 | N20 | H16 | 180.0° | 0.1° |
| C1 | C2 | N20 | H17 | 60.0° | 180.0° |
| C2 | C1 | N3 | H19 | 170.7° | 180.0° |
| N23 | C22 | C7 | H5 | 180.0° | 180.0° |
| C22 | N23 | N21 | C8 | 0.3° | 0.0° |
| N23 | C22 | C7 | C8 | 0.1° | 0.0° |
| N23 | C22 | C7 | C6 | 179.7° | 180.0° |
| C22 | N23 | N21 | H18 | 179.7° | 180.0° |
| N21 | N23 | C22 | C7 | 0.2° | 0.0° |
| N23 | N21 | C8 | H18 | 180.0° | 180.0° |
| N23 | N21 | C8 | C7 | 0.2° | 0.0° |
| N23 | N21 | C8 | C9 | 179.9° | 179.7° |
| N21 | N23 | C22 | H5 | 179.8° | 180.0° |
| N20 | C2 | C4 | C5 | 179.5° | 180.0° |
| N20 | C2 | C4 | C6 | 0.3° | 0.3° |
| C2 | N20 | H16 | H17 | 120.0° | 179.9° |
| C22 | C7 | C8 | N21 | 0.1° | 0.0° |
| C22 | C7 | C8 | C6 | 179.7° | 180.0° |
| C22 | C7 | C6 | C4 | 0.8° | 0.1° |
| C22 | C7 | C8 | C9 | 180.0° | 179.7° |
| C22 | C7 | C6 | C11 | 179.7° | 180.0° |
| N3 | C13 | C15 | C5 | 179.4° | 179.7° |
| N3 | C13 | C5 | C4 | 1.2° | 0.2° |
| N3 | C13 | C15 | C17 | 179.0° | 179.8° |
| N3 | C13 | C5 | N14 | 179.6° | 179.7° |
| N3 | C13 | C15 | H3 | 1.0° | 0.2° |
| C2 | C4 | C6 | C7 | 86.4° | 74.9° |
| C2 | C4 | C5 | C13 | 2.8° | 0.0° |
| C2 | C4 | C5 | C6 | 179.2° | 179.7° |
| C2 | C4 | C5 | N14 | 175.6° | 180.0° |
| C2 | C4 | C6 | C11 | 92.5° | 105.0° |
| C4 | C2 | N20 | H16 | 0.4° | 179.8° |
| C4 | C2 | N20 | H17 | 120.4° | 0.2° |
| N21 | C8 | C7 | C9 | 179.9° | 179.7° |
| N21 | C8 | C7 | C6 | 179.6° | 180.0° |
| N21 | C8 | C9 | F12 | 0.3° | 0.3° |
| N21 | C8 | C9 | C10 | 179.9° | 179.9° |
| C8 | C7 | C6 | C4 | 179.6° | 180.0° |
| C8 | C7 | C6 | C11 | 0.7° | 0.0° |
| C7 | C8 | C9 | F12 | 179.8° | 179.9° |
| C7 | C8 | C9 | C10 | 0.0° | 0.5° |
| C8 | C7 | C22 | H5 | 179.9° | 180.0° |
| C7 | C8 | N21 | H18 | 179.7° | 180.0° |
| C7 | C6 | C4 | C5 | 92.8° | 104.8° |
| C7 | C6 | C4 | C11 | 179.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.3° |
| C7 | C6 | C11 | C10 | 0.8° | 0.0° |
| C7 | C6 | C11 | H2 | 179.2° | 180.0° |
| C6 | C7 | C22 | H5 | 0.3° | 0.0° |
| C15 | C13 | C5 | C4 | 179.4° | 180.0° |
| C13 | C15 | C17 | H3 | 180.0° | 180.0° |
| C15 | C13 | C5 | N14 | 1.0° | 0.0° |
| C13 | C15 | C17 | C19 | 178.1° | 179.9° |
| C13 | C15 | C17 | C16 | 1.7° | 0.0° |
| C15 | C13 | N3 | H19 | 7.2° | 0.0° |
| C13 | C5 | C4 | N14 | 178.4° | 180.0° |
| C13 | C5 | C4 | C6 | 178.0° | 179.7° |
| C5 | C13 | C15 | C17 | 0.4° | 0.0° |
| C13 | C5 | N14 | C16 | 0.9° | 0.0° |
| C5 | C13 | C15 | H3 | 179.6° | 180.0° |
| C5 | C13 | N3 | H19 | 172.2° | 179.7° |
| C5 | C4 | C6 | C11 | 88.3° | 75.2° |
| C4 | C5 | N14 | C16 | 179.3° | 180.0° |
| C6 | C4 | C5 | N14 | 3.6° | 0.3° |
| C4 | C6 | C11 | C10 | 179.8° | 179.9° |
| C4 | C6 | C11 | H2 | 0.2° | 0.0° |
| C15 | C17 | C19 | C28 | 14.4° | 0.2° |
| C15 | C17 | C19 | C16 | 176.2° | 179.9° |
| C15 | C17 | C16 | N14 | 1.9° | 0.0° |
| C15 | C17 | C19 | C24 | 168.7° | 180.0° |
| C15 | C17 | C16 | H4 | 178.1° | 180.0° |
| C5 | N14 | C16 | C17 | 0.6° | 0.0° |
| C5 | N14 | C16 | H4 | 179.4° | 180.0° |
| C8 | C9 | F12 | C10 | 179.8° | 179.6° |
| C8 | C9 | C10 | C11 | 0.1° | 0.5° |
| C8 | C9 | C10 | H1 | 179.8° | 179.7° |
| C9 | C8 | N21 | H18 | 0.1° | 0.3° |
| C6 | C11 | C10 | C9 | 0.6° | 0.2° |
| C6 | C11 | C10 | H2 | 180.0° | 180.0° |
| C6 | C11 | C10 | H1 | 179.4° | 180.0° |
| C27 | C28 | C19 | H9 | 180.0° | 179.6° |
| C28 | C27 | C26 | H8 | 180.0° | 179.7° |
| C27 | C28 | C19 | C17 | 178.2° | 179.7° |
| C27 | C28 | C19 | C24 | 1.2° | 0.5° |
| C28 | C27 | C26 | C29 | 179.0° | 179.8° |
| C28 | C27 | C26 | C25 | 1.8° | 0.3° |
| C19 | C28 | C27 | C26 | 0.3° | 0.5° |
| C28 | C19 | C17 | C24 | 176.9° | 179.8° |
| C28 | C19 | C17 | C16 | 161.8° | 179.7° |
| C28 | C19 | C24 | C25 | 1.1° | 0.3° |
| C28 | C19 | C24 | H6 | 178.9° | 179.8° |
| C19 | C28 | C27 | H8 | 179.7° | 179.8° |
| C27 | C26 | C29 | O31 | 69.8° | 146.2° |
| C27 | C26 | C29 | C25 | 177.1° | 180.0° |
| C27 | C26 | C29 | N30 | 108.7° | 33.8° |
| C27 | C26 | C25 | C24 | 1.9° | 0.0° |
| C27 | C26 | C25 | H7 | 178.1° | 180.0° |
| C26 | C27 | C28 | H9 | 179.7° | 179.9° |
| C19 | C17 | C16 | N14 | 178.3° | 179.9° |
| C17 | C19 | C24 | C25 | 178.1° | 180.0° |
| C19 | C17 | C15 | H3 | 1.9° | 0.0° |
| C19 | C17 | C16 | H4 | 1.8° | 0.0° |
| C17 | C19 | C24 | H6 | 1.9° | 0.0° |
| C17 | C19 | C28 | H9 | 1.8° | 0.2° |
| C17 | C16 | N14 | H4 | 180.0° | 180.0° |
| C16 | C17 | C19 | C24 | 15.1° | 0.1° |
| C16 | C17 | C15 | H3 | 178.3° | 180.0° |
| C19 | C24 | C25 | C26 | 0.4° | 0.0° |
| C19 | C24 | C25 | H6 | 180.0° | 179.9° |
| C19 | C24 | C25 | H7 | 179.6° | 180.0° |
| C24 | C19 | C28 | H9 | 178.8° | 179.9° |
| O31 | C29 | C26 | N30 | 178.4° | 180.0° |
| O31 | C29 | C26 | C25 | 107.3° | 33.8° |
| O31 | C29 | N30 | C32 | 1.0° | 5.5° |
| O31 | C29 | N30 | C33 | 179.5° | 174.5° |
| F12 | C9 | C10 | C11 | 179.7° | 180.0° |
| F12 | C9 | C10 | H1 | 0.4° | 0.2° |
| C9 | C10 | C11 | H1 | 180.0° | 179.8° |
| C9 | C10 | C11 | H2 | 179.5° | 179.8° |
| C29 | C26 | C25 | C24 | 179.0° | 180.0° |
| C26 | C29 | N30 | C32 | 179.4° | 174.5° |
| C26 | C29 | N30 | C33 | 1.1° | 5.5° |
| C29 | C26 | C25 | H7 | 1.0° | 0.0° |
| C29 | C26 | C27 | H8 | 1.0° | 0.0° |
| C25 | C26 | C29 | N30 | 74.3° | 146.2° |
| C26 | C25 | C24 | H7 | 180.0° | 180.0° |
| C26 | C25 | C24 | H6 | 179.6° | 179.9° |
| C25 | C26 | C27 | H8 | 178.2° | 180.0° |
| C29 | N30 | C32 | C33 | 179.6° | 180.0° |
| C29 | N30 | C32 | H10 | 180.0° | 89.9° |
| C29 | N30 | C32 | H11 | 60.0° | 150.0° |
| C29 | N30 | C32 | H12 | 60.0° | 30.0° |
| C29 | N30 | C33 | H13 | 180.0° | 5.3° |
| C29 | N30 | C33 | H14 | 60.0° | 125.3° |
| C29 | N30 | C33 | H15 | 60.0° | 114.7° |
| N30 | C32 | H10 | H11 | 120.0° | 120.0° |
| N30 | C32 | H10 | H12 | 120.0° | 120.0° |
| N30 | C32 | H11 | H12 | 120.0° | 120.0° |
| C32 | N30 | C33 | H13 | 0.5° | 174.7° |
| C32 | N30 | C33 | H14 | 119.5° | 54.7° |
| C32 | N30 | C33 | H15 | 120.5° | 65.3° |
| C33 | N30 | C32 | H10 | 0.5° | 90.0° |
| C33 | N30 | C32 | H11 | 120.5° | 30.0° |
| C33 | N30 | C32 | H12 | 119.5° | 150.0° |
| N30 | C33 | H13 | H14 | 120.0° | 120.0° |
| N30 | C33 | H13 | H15 | 120.0° | 120.1° |
| N30 | C33 | H14 | H15 | 120.0° | 120.1° |
| H1 | C10 | C11 | H2 | 0.6° | 0.0° |
| H6 | C24 | C25 | H7 | 0.4° | 0.1° |
| H8 | C27 | C28 | H9 | 0.3° | 0.2° |
| H10 | C32 | H11 | H12 | 120.0° | 120.0° |
| H13 | C33 | H14 | H15 | 119.9° | 119.9° |
