LWJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | N5 | doub | 1.30Å | 1.36Å | Aromatic |
| C4 | N3 | sing | 1.36Å | 1.41Å | Aromatic |
| N5 | C1 | sing | 1.36Å | 1.40Å | Aromatic |
| N3 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.44Å | Aromatic |
| C1 | C24 | sing | 1.40Å | 1.44Å | Aromatic |
| C2 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C24 | C25 | doub | 1.36Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.43Å | Aromatic |
| C25 | C22 | sing | 1.39Å | 1.44Å | Aromatic |
| C22 | N19 | sing | 1.40Å | 1.44Å | |
| N19 | N18 | sing | 1.40Å | 1.41Å | Aromatic |
| N19 | C15 | sing | 1.35Å | 1.41Å | Aromatic |
| N18 | C17 | doub | 1.30Å | 1.34Å | Aromatic |
| N26 | C15 | sing | 1.38Å | 1.36Å | |
| C15 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.46Å | Aromatic |
| C16 | C20 | sing | 1.47Å | 1.45Å | |
| C20 | O21 | doub | 1.22Å | 1.23Å | |
| C20 | C12 | sing | 1.47Å | 1.48Å | |
| C12 | N13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| N13 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C6 | sing | 1.42Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.43Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.44Å | Aromatic |
| C11 | C10 | sing | 1.36Å | 1.39Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| N13 | H7 | sing | 0.97Å | 1.00Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| N26 | H13 | sing | 0.97Å | 1.00Å | |
| N26 | H14 | sing | 0.97Å | 1.00Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C4 | N5 | 125.1° | 124.9° |
| C27 | C4 | N3 | 122.6° | 125.0° |
| C4 | C27 | H15 | 109.5° | 109.5° |
| C4 | C27 | H16 | 109.5° | 109.5° |
| C4 | C27 | H17 | 109.5° | 109.5° |
| N5 | C4 | N3 | 112.2° | 110.1° |
| C4 | N5 | C1 | 106.4° | 109.6° |
| C4 | N3 | C2 | 105.9° | 107.3° |
| C4 | N3 | H1 | 127.1° | 126.3° |
| N5 | C1 | C2 | 109.0° | 107.0° |
| N5 | C1 | C24 | 129.8° | 133.4° |
| N3 | C2 | C1 | 106.4° | 106.0° |
| N3 | C2 | C23 | 132.3° | 134.1° |
| C2 | N3 | H1 | 127.0° | 126.3° |
| C2 | C1 | C24 | 121.2° | 119.6° |
| C1 | C2 | C23 | 121.2° | 119.9° |
| C1 | C24 | C25 | 118.2° | 119.9° |
| C1 | C24 | H11 | 120.9° | 120.0° |
| C2 | C23 | C22 | 116.3° | 119.6° |
| C2 | C23 | H10 | 121.9° | 120.2° |
| C24 | C25 | C22 | 119.6° | 120.6° |
| C25 | C24 | H11 | 120.9° | 120.1° |
| C24 | C25 | H12 | 120.2° | 119.7° |
| C23 | C22 | C25 | 123.4° | 120.3° |
| C23 | C22 | N19 | 116.6° | 119.9° |
| C22 | C23 | H10 | 121.8° | 120.2° |
| C25 | C22 | N19 | 119.9° | 119.9° |
| C22 | C25 | H12 | 120.2° | 119.7° |
| C22 | N19 | N18 | 122.5° | 125.8° |
| C22 | N19 | C15 | 125.8° | 125.8° |
| N18 | N19 | C15 | 111.5° | 108.4° |
| N19 | N18 | C17 | 105.8° | 109.3° |
| N19 | C15 | N26 | 125.4° | 126.4° |
| N19 | C15 | C16 | 106.0° | 107.1° |
| N18 | C17 | C16 | 111.8° | 108.2° |
| N18 | C17 | H9 | 124.1° | 125.9° |
| N26 | C15 | C16 | 128.6° | 126.5° |
| C15 | N26 | H13 | 109.5° | 120.0° |
| C15 | N26 | H14 | 109.4° | 120.0° |
| C15 | C16 | C17 | 104.8° | 107.0° |
| C15 | C16 | C20 | 123.9° | 126.5° |
| C17 | C16 | C20 | 131.2° | 126.5° |
| C16 | C17 | H9 | 124.1° | 125.9° |
| C16 | C20 | O21 | 120.5° | 120.0° |
| C16 | C20 | C12 | 123.0° | 120.0° |
| O21 | C20 | C12 | 116.1° | 120.0° |
| C20 | C12 | N13 | 127.0° | 125.4° |
| C20 | C12 | C14 | 123.6° | 125.4° |
| N13 | C12 | C14 | 108.6° | 109.2° |
| C12 | N13 | C7 | 107.6° | 108.8° |
| C12 | N13 | H7 | 126.2° | 125.6° |
| C12 | C14 | C6 | 109.6° | 107.7° |
| C12 | C14 | H8 | 125.2° | 126.2° |
| N13 | C7 | C8 | 131.5° | 133.2° |
| N13 | C7 | C6 | 107.8° | 107.4° |
| C7 | N13 | H7 | 126.2° | 125.6° |
| C14 | C6 | C7 | 106.2° | 106.9° |
| C14 | C6 | C11 | 132.6° | 133.4° |
| C6 | C14 | H8 | 125.2° | 126.1° |
| C8 | C7 | C6 | 120.6° | 119.4° |
| C7 | C8 | C9 | 117.0° | 119.8° |
| C7 | C8 | H3 | 121.5° | 120.1° |
| C7 | C6 | C11 | 121.2° | 119.7° |
| C8 | C9 | C10 | 122.2° | 120.6° |
| C9 | C8 | H3 | 121.5° | 120.1° |
| C8 | C9 | H4 | 118.9° | 119.7° |
| C6 | C11 | C10 | 118.1° | 119.8° |
| C6 | C11 | H6 | 120.9° | 120.0° |
| C9 | C10 | C11 | 120.9° | 120.7° |
| C10 | C9 | H4 | 118.9° | 119.7° |
| C9 | C10 | H5 | 119.6° | 119.7° |
| C11 | C10 | H5 | 119.5° | 119.7° |
| C10 | C11 | H6 | 121.0° | 120.1° |
| H13 | N26 | H14 | 109.5° | 120.0° |
| H15 | C27 | H16 | 109.4° | 109.5° |
| H15 | C27 | H17 | 109.5° | 109.5° |
| H16 | C27 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C4 | N5 | N3 | 178.4° | 179.6° |
| C27 | C4 | N5 | C1 | 177.4° | 180.0° |
| C27 | C4 | N3 | C2 | 176.4° | 179.8° |
| C27 | C4 | N3 | H1 | 3.6° | 0.1° |
| C4 | C27 | H15 | H16 | 120.0° | 120.0° |
| C4 | C27 | H15 | H17 | 120.0° | 120.0° |
| C4 | C27 | H16 | H17 | 120.0° | 120.0° |
| N5 | C4 | N3 | C2 | 2.0° | 0.2° |
| C4 | N5 | C1 | C2 | 0.4° | 0.4° |
| C4 | N5 | C1 | C24 | 178.6° | 179.9° |
| N5 | C4 | N3 | H1 | 178.0° | 179.7° |
| N5 | C4 | C27 | H15 | 0.0° | 89.9° |
| N5 | C4 | C27 | H16 | 120.0° | 150.1° |
| N5 | C4 | C27 | H17 | 120.0° | 30.1° |
| N3 | C4 | N5 | C1 | 1.0° | 0.4° |
| C4 | N3 | C2 | H1 | 180.0° | 179.9° |
| C4 | N3 | C2 | C1 | 2.1° | 0.1° |
| C4 | N3 | C2 | C23 | 179.7° | 180.0° |
| N3 | C4 | C27 | H15 | 178.2° | 90.5° |
| N3 | C4 | C27 | H16 | 58.2° | 29.5° |
| N3 | C4 | C27 | H17 | 61.8° | 149.5° |
| N5 | C1 | C2 | N3 | 1.6° | 0.3° |
| N5 | C1 | C2 | C24 | 179.0° | 179.7° |
| N5 | C1 | C2 | C23 | 179.5° | 179.8° |
| N5 | C1 | C24 | C25 | 179.6° | 179.7° |
| N5 | C1 | C24 | H11 | 0.4° | 0.4° |
| N3 | C2 | C1 | C23 | 177.9° | 179.9° |
| N3 | C2 | C1 | C24 | 177.5° | 180.0° |
| N3 | C2 | C23 | C22 | 176.2° | 179.9° |
| N3 | C2 | C23 | H10 | 3.8° | 0.1° |
| C2 | C1 | C24 | C25 | 0.8° | 0.1° |
| C1 | C2 | C23 | C22 | 1.1° | 0.0° |
| C1 | C2 | N3 | H1 | 177.9° | 180.0° |
| C1 | C2 | C23 | H10 | 178.9° | 180.0° |
| C2 | C1 | C24 | H11 | 179.2° | 180.0° |
| C24 | C1 | C2 | C23 | 0.5° | 0.1° |
| C1 | C24 | C25 | H11 | 180.0° | 179.9° |
| C1 | C24 | C25 | C22 | 1.8° | 0.0° |
| C1 | C24 | C25 | H12 | 178.2° | 180.0° |
| C2 | C23 | C22 | H10 | 180.0° | 180.0° |
| C2 | C23 | C22 | C25 | 2.2° | 0.1° |
| C2 | C23 | C22 | N19 | 179.3° | 179.9° |
| C23 | C2 | N3 | H1 | 0.3° | 0.1° |
| C24 | C25 | C22 | C23 | 2.7° | 0.1° |
| C24 | C25 | C22 | H12 | 180.0° | 180.0° |
| C24 | C25 | C22 | N19 | 179.7° | 179.9° |
| C23 | C22 | C25 | N19 | 177.0° | 179.9° |
| C23 | C22 | N19 | N18 | 104.4° | 34.9° |
| C23 | C22 | N19 | C15 | 71.9° | 145.0° |
| C23 | C22 | C25 | H12 | 177.3° | 179.9° |
| C25 | C22 | N19 | N18 | 72.8° | 144.9° |
| C25 | C22 | N19 | C15 | 110.9° | 35.1° |
| C25 | C22 | C23 | H10 | 177.7° | 179.9° |
| C22 | C25 | C24 | H11 | 178.2° | 179.9° |
| C22 | N19 | N18 | C15 | 176.7° | 180.0° |
| C22 | N19 | N18 | C17 | 175.8° | 180.0° |
| C22 | N19 | C15 | N26 | 1.7° | 0.3° |
| C22 | N19 | C15 | C16 | 176.1° | 180.0° |
| N19 | C22 | C23 | H10 | 0.6° | 0.1° |
| N19 | C22 | C25 | H12 | 0.3° | 0.1° |
| N18 | N19 | C15 | N26 | 178.3° | 179.7° |
| N18 | N19 | C15 | C16 | 0.5° | 0.0° |
| N19 | N18 | C17 | C16 | 1.1° | 0.0° |
| N19 | N18 | C17 | H9 | 178.9° | 180.0° |
| C15 | N19 | N18 | C17 | 1.0° | 0.0° |
| N19 | C15 | N26 | C16 | 177.3° | 179.7° |
| N19 | C15 | C16 | C17 | 0.1° | 0.0° |
| N19 | C15 | C16 | C20 | 180.0° | 180.0° |
| N19 | C15 | N26 | H13 | 180.0° | 179.7° |
| N19 | C15 | N26 | H14 | 60.0° | 0.4° |
| N18 | C17 | C16 | C15 | 0.8° | 0.0° |
| N18 | C17 | C16 | H9 | 180.0° | 179.9° |
| N18 | C17 | C16 | C20 | 179.4° | 180.0° |
| N26 | C15 | C16 | C17 | 177.6° | 179.7° |
| N26 | C15 | C16 | C20 | 2.3° | 0.3° |
| C15 | N26 | H13 | H14 | 120.0° | 179.9° |
| C15 | C16 | C17 | C20 | 179.8° | 180.0° |
| C15 | C16 | C20 | O21 | 2.7° | 6.6° |
| C15 | C16 | C20 | C12 | 175.4° | 173.4° |
| C15 | C16 | C17 | H9 | 179.2° | 180.0° |
| C16 | C15 | N26 | H13 | 2.7° | 0.0° |
| C16 | C15 | N26 | H14 | 122.7° | 179.9° |
| C17 | C16 | C20 | O21 | 177.1° | 173.4° |
| C17 | C16 | C20 | C12 | 4.5° | 6.5° |
| C16 | C20 | O21 | C12 | 173.1° | 180.0° |
| C16 | C20 | C12 | N13 | 4.4° | 18.6° |
| C16 | C20 | C12 | C14 | 173.4° | 161.1° |
| C20 | C16 | C17 | H9 | 0.6° | 0.0° |
| O21 | C20 | C12 | N13 | 168.5° | 161.4° |
| O21 | C20 | C12 | C14 | 0.5° | 18.9° |
| C20 | C12 | N13 | C14 | 170.3° | 179.7° |
| C20 | C12 | N13 | C7 | 174.8° | 180.0° |
| C20 | C12 | C14 | C6 | 175.0° | 179.9° |
| C20 | C12 | N13 | H7 | 5.2° | 0.3° |
| C20 | C12 | C14 | H8 | 5.0° | 0.3° |
| C12 | N13 | C7 | H7 | 180.0° | 179.7° |
| N13 | C12 | C14 | C6 | 4.3° | 0.4° |
| C12 | N13 | C7 | C8 | 177.8° | 179.9° |
| C12 | N13 | C7 | C6 | 3.0° | 0.0° |
| N13 | C12 | C14 | H8 | 175.8° | 180.0° |
| C14 | C12 | N13 | C7 | 4.5° | 0.3° |
| C12 | C14 | C6 | H8 | 180.0° | 179.6° |
| C12 | C14 | C6 | C7 | 2.4° | 0.4° |
| C12 | C14 | C6 | C11 | 176.2° | 179.9° |
| C14 | C12 | N13 | H7 | 175.5° | 179.9° |
| N13 | C7 | C6 | C14 | 0.4° | 0.3° |
| N13 | C7 | C8 | C6 | 179.2° | 179.9° |
| N13 | C7 | C8 | C9 | 180.0° | 180.0° |
| N13 | C7 | C6 | C11 | 179.2° | 180.0° |
| N13 | C7 | C8 | H3 | 0.1° | 0.1° |
| C14 | C6 | C7 | C8 | 179.8° | 179.8° |
| C14 | C6 | C7 | C11 | 178.8° | 179.7° |
| C14 | C6 | C11 | C10 | 179.6° | 179.7° |
| C14 | C6 | C11 | H6 | 0.4° | 0.3° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | C11 | 1.4° | 0.1° |
| C7 | C8 | C9 | C10 | 0.0° | 0.1° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C8 | C7 | N13 | H7 | 2.2° | 0.2° |
| C6 | C7 | C8 | C9 | 0.8° | 0.1° |
| C7 | C6 | C11 | C10 | 1.2° | 0.1° |
| C6 | C7 | C8 | H3 | 179.2° | 180.0° |
| C7 | C6 | C11 | H6 | 178.8° | 179.9° |
| C6 | C7 | N13 | H7 | 177.0° | 179.7° |
| C7 | C6 | C14 | H8 | 177.7° | 180.0° |
| C8 | C9 | C10 | H4 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.2° | 0.1° |
| C8 | C9 | C10 | H5 | 179.8° | 179.9° |
| C6 | C11 | C10 | C9 | 0.4° | 0.1° |
| C6 | C11 | C10 | H6 | 180.0° | 180.0° |
| C6 | C11 | C10 | H5 | 179.6° | 179.9° |
| C11 | C6 | C14 | H8 | 3.7° | 0.4° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | H3 | 180.0° | 180.0° |
| C9 | C10 | C11 | H6 | 179.6° | 179.9° |
| C11 | C10 | C9 | H4 | 179.8° | 180.0° |
| H3 | C8 | C9 | H4 | 0.0° | 0.1° |
| H4 | C9 | C10 | H5 | 0.2° | 0.0° |
| H5 | C10 | C11 | H6 | 0.4° | 0.0° |
| H11 | C24 | C25 | H12 | 1.8° | 0.1° |
| H15 | C27 | H16 | H17 | 120.0° | 120.0° |
