634
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| N7 | C5 | sing | 1.37Å | 1.36Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | N6 | doub | 1.33Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| N6 | C1 | sing | 1.32Å | 1.37Å | Aromatic |
| C9 | C4 | sing | 1.46Å | 1.42Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | N22 | sing | 1.39Å | 1.42Å | |
| C1 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| N22 | C23 | sing | 1.41Å | 1.37Å | |
| C3 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C3 | O10 | sing | 1.36Å | 1.39Å | |
| C13 | C14 | sing | 1.38Å | 1.43Å | Aromatic |
| C23 | C27 | sing | 1.40Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.36Å | 1.38Å | Aromatic |
| O10 | C11 | sing | 1.36Å | 1.38Å | |
| C27 | N26 | doub | 1.31Å | 1.34Å | Aromatic |
| C24 | N25 | sing | 1.36Å | 1.36Å | Aromatic |
| N26 | N25 | sing | 1.40Å | 1.34Å | Aromatic |
| N25 | C28 | sing | 1.47Å | 1.44Å | |
| C11 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.43Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | N17 | sing | 1.40Å | 1.42Å | |
| N17 | C18 | sing | 1.35Å | 1.39Å | |
| O19 | C18 | doub | 1.21Å | 1.23Å | |
| C18 | C20 | sing | 1.51Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| N7 | H12 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| N22 | H18 | sing | 0.97Å | 1.00Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N7 | C5 | 109.6° | 110.0° |
| N7 | C8 | C9 | 108.7° | 109.8° |
| N7 | C8 | H1 | 125.6° | 125.1° |
| C8 | N7 | H12 | 125.2° | 125.0° |
| N7 | C5 | N6 | 125.3° | 134.3° |
| N7 | C5 | C4 | 107.5° | 107.1° |
| C5 | N7 | H12 | 125.2° | 125.0° |
| C8 | C9 | C4 | 106.9° | 106.8° |
| C9 | C8 | H1 | 125.7° | 125.1° |
| C8 | C9 | H13 | 126.6° | 126.6° |
| C13 | C12 | C11 | 119.0° | 120.1° |
| C12 | C13 | C14 | 120.5° | 120.1° |
| C12 | C13 | H2 | 119.7° | 119.9° |
| C13 | C12 | H14 | 120.5° | 120.0° |
| C12 | C11 | O10 | 120.9° | 120.0° |
| C12 | C11 | C16 | 120.9° | 120.0° |
| C11 | C12 | H14 | 120.5° | 120.0° |
| N6 | C5 | C4 | 127.2° | 118.6° |
| C5 | N6 | C1 | 113.7° | 120.6° |
| C5 | C4 | C9 | 107.4° | 106.2° |
| C5 | C4 | C3 | 115.2° | 118.8° |
| N6 | C1 | N22 | 118.2° | 118.8° |
| N6 | C1 | N2 | 123.1° | 122.5° |
| C9 | C4 | C3 | 137.3° | 135.0° |
| C4 | C9 | H13 | 126.6° | 126.6° |
| C4 | C3 | N2 | 119.1° | 118.5° |
| C4 | C3 | O10 | 120.3° | 120.7° |
| N22 | C1 | N2 | 118.7° | 118.7° |
| C1 | N22 | C23 | 129.4° | 120.0° |
| C1 | N22 | H18 | 115.3° | 120.0° |
| C1 | N2 | C3 | 121.7° | 121.0° |
| N22 | C23 | C27 | 126.2° | 126.1° |
| N22 | C23 | C24 | 130.0° | 126.1° |
| C23 | N22 | H18 | 115.3° | 120.0° |
| N2 | C3 | O10 | 120.6° | 120.7° |
| C3 | O10 | C11 | 117.1° | 118.0° |
| C13 | C14 | C15 | 120.4° | 120.1° |
| C14 | C13 | H2 | 119.8° | 120.0° |
| C13 | C14 | H15 | 119.8° | 120.0° |
| C27 | C23 | C24 | 103.7° | 107.9° |
| C23 | C27 | N26 | 112.7° | 108.3° |
| C23 | C27 | H19 | 123.6° | 125.8° |
| C23 | C24 | N25 | 106.6° | 107.6° |
| C23 | C24 | H8 | 126.7° | 126.2° |
| O10 | C11 | C16 | 118.2° | 120.0° |
| C27 | N26 | N25 | 103.5° | 108.4° |
| N26 | C27 | H19 | 123.7° | 125.8° |
| C24 | N25 | N26 | 113.5° | 107.9° |
| C24 | N25 | C28 | 126.2° | 126.1° |
| N25 | C24 | H8 | 126.7° | 126.2° |
| N26 | N25 | C28 | 120.3° | 126.0° |
| N25 | C28 | H9 | 109.5° | 109.5° |
| N25 | C28 | H10 | 109.5° | 109.5° |
| N25 | C28 | H11 | 109.5° | 109.4° |
| C11 | C16 | C15 | 120.4° | 119.9° |
| C11 | C16 | H16 | 119.8° | 120.0° |
| C14 | C15 | C16 | 118.9° | 119.9° |
| C14 | C15 | N17 | 125.5° | 120.1° |
| C15 | C14 | H15 | 119.8° | 119.9° |
| C16 | C15 | N17 | 115.5° | 120.0° |
| C15 | C16 | H16 | 119.8° | 120.1° |
| C15 | N17 | C18 | 129.6° | 120.0° |
| C15 | N17 | H17 | 115.2° | 120.1° |
| N17 | C18 | O19 | 127.6° | 120.0° |
| N17 | C18 | C20 | 109.1° | 120.0° |
| C18 | N17 | H17 | 115.3° | 119.9° |
| O19 | C18 | C20 | 123.4° | 120.0° |
| C18 | C20 | C21 | 114.8° | 109.5° |
| C18 | C20 | H3 | 108.1° | 109.5° |
| C18 | C20 | H4 | 108.1° | 109.5° |
| C21 | C20 | H3 | 108.1° | 109.5° |
| C21 | C20 | H4 | 108.1° | 109.5° |
| C20 | C21 | H5 | 109.5° | 109.5° |
| C20 | C21 | H6 | 109.5° | 109.5° |
| C20 | C21 | H7 | 109.5° | 109.4° |
| H3 | C20 | H4 | 109.5° | 109.4° |
| H5 | C21 | H6 | 109.5° | 109.5° |
| H5 | C21 | H7 | 109.5° | 109.5° |
| H6 | C21 | H7 | 109.4° | 109.4° |
| H9 | C28 | H10 | 109.5° | 109.5° |
| H9 | C28 | H11 | 109.5° | 109.5° |
| H10 | C28 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N7 | C5 | H12 | 180.0° | 179.8° |
| N7 | C8 | C9 | H1 | 180.0° | 179.7° |
| C8 | N7 | C5 | N6 | 179.9° | 180.0° |
| C8 | N7 | C5 | C4 | 0.0° | 0.0° |
| N7 | C8 | C9 | C4 | 0.0° | 0.3° |
| N7 | C8 | C9 | H13 | 180.0° | 180.0° |
| C5 | N7 | C8 | C9 | 0.0° | 0.2° |
| N7 | C5 | N6 | C4 | 179.9° | 179.9° |
| N7 | C5 | N6 | C1 | 179.8° | 179.9° |
| N7 | C5 | C4 | C9 | 0.0° | 0.2° |
| N7 | C5 | C4 | C3 | 179.9° | 180.0° |
| C5 | N7 | C8 | H1 | 180.0° | 179.8° |
| C8 | C9 | C4 | C5 | 0.0° | 0.4° |
| C8 | C9 | C4 | H13 | 180.0° | 179.7° |
| C8 | C9 | C4 | C3 | 179.8° | 180.0° |
| C9 | C8 | N7 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | H14 | 180.0° | 180.0° |
| C12 | C13 | C14 | H2 | 180.0° | 179.7° |
| C13 | C12 | C11 | O10 | 179.9° | 179.7° |
| C13 | C12 | C11 | C16 | 0.1° | 0.5° |
| C12 | C13 | C14 | C15 | 0.1° | 0.3° |
| C12 | C13 | C14 | H15 | 179.9° | 179.8° |
| C12 | C11 | O10 | C3 | 83.3° | 30.7° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | O10 | C16 | 179.9° | 179.2° |
| C12 | C11 | C16 | C15 | 0.0° | 0.7° |
| C11 | C12 | C13 | H2 | 179.9° | 179.7° |
| C12 | C11 | C16 | H16 | 180.0° | 179.3° |
| N6 | C5 | C4 | C9 | 180.0° | 179.8° |
| N6 | C5 | C4 | C3 | 0.1° | 0.1° |
| C5 | N6 | C1 | N22 | 179.9° | 179.9° |
| C5 | N6 | C1 | N2 | 0.1° | 0.1° |
| N6 | C5 | N7 | H12 | 0.1° | 0.1° |
| C4 | C5 | N6 | C1 | 0.1° | 0.0° |
| C5 | C4 | C9 | C3 | 179.9° | 179.7° |
| C5 | C4 | C3 | N2 | 0.0° | 0.0° |
| C5 | C4 | C3 | O10 | 179.9° | 180.0° |
| C4 | C5 | N7 | H12 | 180.0° | 179.8° |
| C5 | C4 | C9 | H13 | 180.0° | 180.0° |
| N6 | C1 | N22 | N2 | 180.0° | 179.8° |
| N6 | C1 | N22 | C23 | 179.8° | 174.2° |
| N6 | C1 | N2 | C3 | 0.1° | 0.1° |
| N6 | C1 | N22 | H18 | 0.3° | 5.8° |
| C9 | C4 | C3 | N2 | 179.8° | 179.7° |
| C9 | C4 | C3 | O10 | 0.0° | 0.3° |
| C4 | C9 | C8 | H1 | 180.0° | 180.0° |
| C4 | C3 | N2 | C1 | 0.0° | 0.0° |
| C4 | C3 | N2 | O10 | 179.9° | 180.0° |
| C4 | C3 | O10 | C11 | 169.0° | 173.8° |
| C3 | C4 | C9 | H13 | 0.2° | 0.3° |
| C1 | N22 | C23 | H18 | 180.0° | 180.0° |
| N22 | C1 | N2 | C3 | 179.9° | 180.0° |
| C1 | N22 | C23 | C27 | 180.0° | 17.7° |
| C1 | N22 | C23 | C24 | 0.1° | 162.4° |
| N2 | C1 | N22 | C23 | 0.2° | 5.9° |
| C1 | N2 | C3 | O10 | 179.9° | 180.0° |
| N2 | C1 | N22 | H18 | 179.7° | 174.0° |
| N22 | C23 | C27 | C24 | 179.9° | 179.9° |
| N22 | C23 | C27 | N26 | 179.9° | 179.8° |
| N22 | C23 | C24 | N25 | 179.9° | 179.9° |
| N22 | C23 | C24 | H8 | 0.1° | 0.2° |
| N22 | C23 | C27 | H19 | 0.1° | 0.1° |
| N2 | C3 | O10 | C11 | 10.9° | 6.2° |
| C3 | O10 | C11 | C16 | 96.9° | 150.0° |
| C13 | C14 | C15 | H15 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C13 | C14 | C15 | N17 | 179.4° | 180.0° |
| C14 | C13 | C12 | H14 | 179.9° | 180.0° |
| C23 | C27 | N26 | H19 | 180.0° | 179.7° |
| C27 | C23 | C24 | N25 | 0.0° | 0.0° |
| C23 | C27 | N26 | N25 | 0.0° | 0.4° |
| C27 | C23 | C24 | H8 | 180.0° | 179.7° |
| C27 | C23 | N22 | H18 | 0.0° | 162.4° |
| C24 | C23 | C27 | N26 | 0.0° | 0.3° |
| C23 | C24 | N25 | H8 | 180.0° | 179.8° |
| C23 | C24 | N25 | N26 | 0.1° | 0.2° |
| C23 | C24 | N25 | C28 | 180.0° | 179.8° |
| C24 | C23 | N22 | H18 | 179.9° | 17.5° |
| C24 | C23 | C27 | H19 | 180.0° | 180.0° |
| O10 | C11 | C16 | C15 | 179.9° | 179.9° |
| O10 | C11 | C12 | H14 | 0.1° | 0.2° |
| O10 | C11 | C16 | H16 | 0.1° | 0.1° |
| C27 | N26 | N25 | C24 | 0.0° | 0.4° |
| C27 | N26 | N25 | C28 | 180.0° | 179.6° |
| C24 | N25 | N26 | C28 | 180.0° | 180.0° |
| C24 | N25 | C28 | H9 | 179.9° | 90.0° |
| C24 | N25 | C28 | H10 | 59.9° | 150.0° |
| C24 | N25 | C28 | H11 | 60.0° | 30.0° |
| N26 | N25 | C24 | H8 | 180.0° | 180.0° |
| N26 | N25 | C28 | H9 | 0.0° | 90.0° |
| N26 | N25 | C28 | H10 | 120.0° | 30.0° |
| N26 | N25 | C28 | H11 | 120.0° | 150.0° |
| N25 | N26 | C27 | H19 | 180.0° | 179.9° |
| C28 | N25 | C24 | H8 | 0.0° | 0.0° |
| N25 | C28 | H9 | H10 | 120.0° | 120.1° |
| N25 | C28 | H9 | H11 | 120.0° | 120.0° |
| N25 | C28 | H10 | H11 | 120.0° | 120.0° |
| C11 | C16 | C15 | C14 | 0.0° | 0.4° |
| C11 | C16 | C15 | H16 | 180.0° | 180.0° |
| C11 | C16 | C15 | N17 | 179.4° | 179.5° |
| C16 | C11 | C12 | H14 | 179.9° | 179.5° |
| C14 | C15 | C16 | N17 | 179.4° | 179.9° |
| C14 | C15 | N17 | C18 | 18.7° | 29.6° |
| C15 | C14 | C13 | H2 | 179.9° | 180.0° |
| C14 | C15 | C16 | H16 | 180.0° | 179.6° |
| C14 | C15 | N17 | H17 | 161.3° | 150.4° |
| C16 | C15 | N17 | C18 | 161.9° | 150.5° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | N17 | H17 | 18.1° | 29.5° |
| C15 | N17 | C18 | H17 | 180.0° | 180.0° |
| C15 | N17 | C18 | O19 | 0.2° | 6.3° |
| C15 | N17 | C18 | C20 | 179.4° | 173.7° |
| N17 | C15 | C14 | H15 | 0.6° | 0.1° |
| N17 | C15 | C16 | H16 | 0.6° | 0.5° |
| N17 | C18 | O19 | C20 | 179.6° | 180.0° |
| N17 | C18 | C20 | C21 | 150.4° | 180.0° |
| N17 | C18 | C20 | H3 | 29.7° | 59.9° |
| N17 | C18 | C20 | H4 | 88.8° | 60.0° |
| O19 | C18 | C20 | C21 | 29.9° | 0.0° |
| O19 | C18 | C20 | H3 | 150.7° | 120.0° |
| O19 | C18 | C20 | H4 | 90.9° | 120.1° |
| O19 | C18 | N17 | H17 | 179.7° | 173.6° |
| C18 | C20 | C21 | H3 | 120.8° | 120.0° |
| C18 | C20 | C21 | H4 | 120.8° | 120.0° |
| C18 | C20 | H3 | H4 | 117.6° | 119.9° |
| C18 | C20 | C21 | H5 | 180.0° | 180.0° |
| C18 | C20 | C21 | H6 | 60.0° | 59.9° |
| C18 | C20 | C21 | H7 | 60.0° | 59.9° |
| C20 | C18 | N17 | H17 | 0.6° | 6.4° |
| C21 | C20 | H3 | H4 | 117.6° | 120.0° |
| C20 | C21 | H5 | H6 | 120.0° | 120.0° |
| C20 | C21 | H5 | H7 | 120.0° | 120.0° |
| C20 | C21 | H6 | H7 | 120.0° | 119.9° |
| H1 | C8 | N7 | H12 | 0.0° | 0.3° |
| H1 | C8 | C9 | H13 | 0.0° | 0.3° |
| H2 | C13 | C12 | H14 | 0.1° | 0.4° |
| H2 | C13 | C14 | H15 | 0.1° | 0.1° |
| H3 | C20 | C21 | H5 | 59.2° | 60.0° |
| H3 | C20 | C21 | H6 | 179.2° | 60.1° |
| H3 | C20 | C21 | H7 | 60.8° | 180.0° |
| H4 | C20 | C21 | H5 | 59.2° | 59.9° |
| H4 | C20 | C21 | H6 | 60.8° | 180.0° |
| H4 | C20 | C21 | H7 | 179.3° | 60.1° |
| H5 | C21 | H6 | H7 | 120.0° | 120.0° |
| H9 | C28 | H10 | H11 | 120.0° | 120.0° |
