3UP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N4 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | N8 | sing | 1.39Å | 1.40Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| N8 | C11 | sing | 1.35Å | 1.35Å | |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.49Å | |
| O10 | C7 | doub | 1.22Å | 1.23Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C12 | C14 | sing | 1.53Å | 1.50Å | |
| C12 | C15 | sing | 1.53Å | 1.50Å | |
| C7 | N9 | sing | 1.35Å | 1.35Å | |
| C11 | O13 | doub | 1.21Å | 1.23Å | |
| C14 | C15 | sing | 1.53Å | 1.48Å | |
| N9 | C16 | sing | 1.40Å | 1.42Å | |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | N18 | sing | 1.32Å | 1.33Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| N18 | C19 | doub | 1.32Å | 1.33Å | Aromatic |
| C21 | C22 | sing | 1.48Å | 1.49Å | |
| C21 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| N8 | H4 | sing | 0.97Å | 1.00Å | |
| N9 | H5 | sing | 0.97Å | 1.00Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C5 | C6 | 123.6° | 121.0° |
| C5 | N4 | C3 | 117.6° | 122.0° |
| N4 | C5 | H2 | 118.2° | 119.5° |
| C5 | C6 | C1 | 118.8° | 119.1° |
| C6 | C5 | H2 | 118.2° | 119.5° |
| C5 | C6 | H3 | 120.6° | 120.5° |
| N4 | C3 | N8 | 110.7° | 119.6° |
| N4 | C3 | C2 | 123.1° | 120.8° |
| C6 | C1 | C2 | 118.9° | 118.2° |
| C6 | C1 | C7 | 118.1° | 120.9° |
| C1 | C6 | H3 | 120.6° | 120.4° |
| N8 | C3 | C2 | 126.2° | 119.6° |
| C3 | N8 | C11 | 130.0° | 120.0° |
| C3 | N8 | H4 | 115.0° | 120.0° |
| C3 | C2 | C1 | 118.0° | 118.9° |
| C3 | C2 | H1 | 121.0° | 120.6° |
| N8 | C11 | C12 | 114.5° | 120.0° |
| N8 | C11 | O13 | 123.9° | 120.0° |
| C11 | N8 | H4 | 115.0° | 120.0° |
| C2 | C1 | C7 | 123.0° | 120.9° |
| C1 | C2 | H1 | 121.0° | 120.5° |
| C1 | C7 | O10 | 120.9° | 120.0° |
| C1 | C7 | N9 | 115.9° | 120.0° |
| O10 | C7 | N9 | 123.2° | 120.0° |
| C11 | C12 | C14 | 118.0° | 117.5° |
| C11 | C12 | C15 | 117.7° | 117.5° |
| C12 | C11 | O13 | 121.6° | 120.0° |
| C11 | C12 | H6 | 116.5° | 115.5° |
| C14 | C12 | C15 | 58.9° | 60.0° |
| C12 | C14 | C15 | 60.5° | 60.0° |
| C14 | C12 | H6 | 116.7° | 117.5° |
| C12 | C14 | H7 | 119.9° | 117.5° |
| C12 | C14 | H8 | 119.9° | 117.5° |
| C12 | C15 | C14 | 60.6° | 60.0° |
| C15 | C12 | H6 | 116.7° | 117.5° |
| C12 | C15 | H9 | 119.9° | 117.5° |
| C12 | C15 | H10 | 119.9° | 117.5° |
| C7 | N9 | C16 | 126.9° | 120.0° |
| C7 | N9 | H5 | 116.6° | 120.0° |
| C15 | C14 | H7 | 119.9° | 117.5° |
| C15 | C14 | H8 | 119.9° | 117.5° |
| C14 | C15 | H9 | 119.9° | 117.5° |
| C14 | C15 | H10 | 119.9° | 117.5° |
| N9 | C16 | C17 | 125.2° | 120.5° |
| N9 | C16 | C21 | 117.5° | 120.6° |
| C16 | N9 | H5 | 116.6° | 120.0° |
| C16 | C17 | N18 | 124.7° | 120.7° |
| C17 | C16 | C21 | 117.3° | 118.9° |
| C16 | C17 | H11 | 117.7° | 119.6° |
| C17 | N18 | C19 | 116.8° | 122.1° |
| N18 | C17 | H11 | 117.6° | 119.6° |
| C16 | C21 | C22 | 121.8° | 120.9° |
| C16 | C21 | C20 | 118.4° | 118.2° |
| C24 | C23 | C22 | 120.7° | 119.8° |
| C23 | C24 | C25 | 120.1° | 120.2° |
| C24 | C23 | H14 | 119.6° | 120.1° |
| C23 | C24 | H15 | 119.9° | 119.9° |
| C23 | C22 | C21 | 120.7° | 120.1° |
| C23 | C22 | C27 | 118.5° | 119.8° |
| C22 | C23 | H14 | 119.6° | 120.1° |
| C24 | C25 | C26 | 119.8° | 120.3° |
| C25 | C24 | H15 | 120.0° | 119.9° |
| C24 | C25 | H16 | 120.1° | 119.9° |
| N18 | C19 | C20 | 123.9° | 121.1° |
| N18 | C19 | H12 | 118.1° | 119.4° |
| C22 | C21 | C20 | 119.8° | 120.9° |
| C21 | C22 | C27 | 120.8° | 120.1° |
| C21 | C20 | C19 | 118.9° | 119.1° |
| C21 | C20 | H13 | 120.5° | 120.5° |
| C22 | C27 | C26 | 120.6° | 119.9° |
| C22 | C27 | H18 | 119.7° | 120.0° |
| C25 | C26 | C27 | 120.3° | 120.1° |
| C26 | C25 | H16 | 120.1° | 119.8° |
| C25 | C26 | H17 | 119.8° | 119.9° |
| C20 | C19 | H12 | 118.0° | 119.5° |
| C19 | C20 | H13 | 120.5° | 120.5° |
| C27 | C26 | H17 | 119.9° | 119.9° |
| C26 | C27 | H18 | 119.7° | 120.1° |
| H7 | C14 | H8 | 109.5° | 115.5° |
| H9 | C15 | H10 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C5 | C6 | H2 | 180.0° | 179.7° |
| N4 | C5 | C6 | C1 | 0.1° | 0.6° |
| C5 | N4 | C3 | N8 | 178.7° | 180.0° |
| C5 | N4 | C3 | C2 | 0.4° | 0.0° |
| N4 | C5 | C6 | H3 | 179.9° | 180.0° |
| C6 | C5 | N4 | C3 | 0.4° | 0.3° |
| C5 | C6 | C1 | H3 | 180.0° | 179.4° |
| C5 | C6 | C1 | C2 | 0.6° | 0.6° |
| C5 | C6 | C1 | C7 | 176.5° | 179.7° |
| N4 | C3 | N8 | C2 | 179.0° | 180.0° |
| N4 | C3 | N8 | C11 | 177.6° | 5.0° |
| N4 | C3 | C2 | C1 | 0.1° | 0.0° |
| N4 | C3 | C2 | H1 | 179.9° | 179.9° |
| C3 | N4 | C5 | H2 | 179.6° | 180.0° |
| N4 | C3 | N8 | H4 | 2.4° | 174.9° |
| C6 | C1 | C2 | C3 | 0.6° | 0.3° |
| C6 | C1 | C2 | C7 | 176.9° | 179.7° |
| C6 | C1 | C7 | O10 | 6.8° | 179.7° |
| C6 | C1 | C7 | N9 | 174.9° | 0.3° |
| C6 | C1 | C2 | H1 | 179.4° | 179.8° |
| C1 | C6 | C5 | H2 | 179.9° | 179.7° |
| C3 | N8 | C11 | H4 | 180.0° | 179.9° |
| N8 | C3 | C2 | C1 | 179.0° | 180.0° |
| C3 | N8 | C11 | C12 | 164.4° | 174.9° |
| C3 | N8 | C11 | O13 | 13.4° | 5.0° |
| N8 | C3 | C2 | H1 | 1.0° | 0.1° |
| C2 | C3 | N8 | C11 | 1.4° | 174.9° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C7 | 176.3° | 180.0° |
| C2 | C3 | N8 | H4 | 178.6° | 5.2° |
| N8 | C11 | C12 | O13 | 177.9° | 179.9° |
| N8 | C11 | C12 | C14 | 119.1° | 179.9° |
| N8 | C11 | C12 | C15 | 173.4° | 111.3° |
| N8 | C11 | C12 | H6 | 27.3° | 34.4° |
| C2 | C1 | C7 | O10 | 170.2° | 0.0° |
| C2 | C1 | C7 | N9 | 8.2° | 180.0° |
| C2 | C1 | C6 | H3 | 179.4° | 180.0° |
| C1 | C7 | O10 | N9 | 178.2° | 180.0° |
| C1 | C7 | N9 | C16 | 168.1° | 175.5° |
| C7 | C1 | C2 | H1 | 3.7° | 0.1° |
| C7 | C1 | C6 | H3 | 3.5° | 0.4° |
| C1 | C7 | N9 | H5 | 11.9° | 4.5° |
| O10 | C7 | N9 | C16 | 10.2° | 4.5° |
| O10 | C7 | N9 | H5 | 169.8° | 175.5° |
| C11 | C12 | C14 | C15 | 107.2° | 107.5° |
| C11 | C12 | C14 | H6 | 146.4° | 145.0° |
| C11 | C12 | C15 | H6 | 146.0° | 145.0° |
| C12 | C11 | N8 | H4 | 15.6° | 5.2° |
| C11 | C12 | C14 | H7 | 2.5° | 0.0° |
| C11 | C12 | C14 | H8 | 143.2° | 145.0° |
| C11 | C12 | C15 | H9 | 142.8° | 145.1° |
| C11 | C12 | C15 | H10 | 2.1° | 0.1° |
| C14 | C12 | C15 | H6 | 106.5° | 107.5° |
| C14 | C12 | C11 | O13 | 63.0° | 0.1° |
| C12 | C14 | C15 | H7 | 109.6° | 107.5° |
| C12 | C14 | C15 | H8 | 109.6° | 107.5° |
| C12 | C14 | H7 | H8 | 144.4° | 145.7° |
| C14 | C12 | C15 | H9 | 109.7° | 107.5° |
| C14 | C12 | C15 | H10 | 109.6° | 107.5° |
| C15 | C12 | C11 | O13 | 4.5° | 68.5° |
| C12 | C15 | H9 | H10 | 144.4° | 145.7° |
| C7 | N9 | C16 | H5 | 180.0° | 180.0° |
| C7 | N9 | C16 | C17 | 21.7° | 34.6° |
| C7 | N9 | C16 | C21 | 156.1° | 145.1° |
| O13 | C11 | N8 | H4 | 166.6° | 174.9° |
| O13 | C11 | C12 | H6 | 150.5° | 145.7° |
| C15 | C14 | H7 | H8 | 144.5° | 145.7° |
| C14 | C15 | H9 | H10 | 144.4° | 145.7° |
| N9 | C16 | C17 | C21 | 177.8° | 179.8° |
| N9 | C16 | C17 | N18 | 177.5° | 180.0° |
| N9 | C16 | C21 | C22 | 1.2° | 0.0° |
| N9 | C16 | C21 | C20 | 177.8° | 179.7° |
| N9 | C16 | C17 | H11 | 2.5° | 0.0° |
| C16 | C17 | N18 | H11 | 180.0° | 180.0° |
| C16 | C17 | N18 | C19 | 0.2° | 0.0° |
| C17 | C16 | C21 | C22 | 179.2° | 179.8° |
| C17 | C16 | C21 | C20 | 0.2° | 0.5° |
| C17 | C16 | N9 | H5 | 158.3° | 145.4° |
| N18 | C17 | C16 | C21 | 0.3° | 0.3° |
| C17 | N18 | C19 | C20 | 0.0° | 0.1° |
| C17 | N18 | C19 | H12 | 180.0° | 180.0° |
| C16 | C21 | C22 | C23 | 77.5° | 49.7° |
| C16 | C21 | C22 | C20 | 179.0° | 179.7° |
| C16 | C21 | C22 | C27 | 100.8° | 130.0° |
| C16 | C21 | C20 | C19 | 0.0° | 0.5° |
| C21 | C16 | N9 | H5 | 23.9° | 34.9° |
| C21 | C16 | C17 | H11 | 179.7° | 179.8° |
| C16 | C21 | C20 | H13 | 180.0° | 179.8° |
| C24 | C23 | C22 | H14 | 180.0° | 179.9° |
| C23 | C24 | C25 | H15 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 178.3° | 180.0° |
| C24 | C23 | C22 | C27 | 0.0° | 0.2° |
| C23 | C24 | C25 | C26 | 0.0° | 0.0° |
| C23 | C24 | C25 | H16 | 179.9° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.1° |
| C23 | C22 | C21 | C27 | 178.3° | 179.7° |
| C23 | C22 | C21 | C20 | 101.5° | 130.5° |
| C23 | C22 | C27 | C26 | 0.1° | 0.5° |
| C22 | C23 | C24 | H15 | 180.0° | 180.0° |
| C23 | C22 | C27 | H18 | 179.9° | 179.7° |
| C24 | C25 | C26 | H16 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.2° | 0.3° |
| C25 | C24 | C23 | H14 | 180.0° | 180.0° |
| C24 | C25 | C26 | H17 | 179.8° | 180.0° |
| N18 | C19 | C20 | C21 | 0.1° | 0.3° |
| N18 | C19 | C20 | H12 | 180.0° | 179.9° |
| C19 | N18 | C17 | H11 | 179.8° | 180.0° |
| N18 | C19 | C20 | H13 | 179.9° | 180.0° |
| C22 | C21 | C20 | C19 | 179.0° | 179.8° |
| C21 | C22 | C27 | C26 | 178.2° | 179.7° |
| C22 | C21 | C20 | H13 | 1.0° | 0.1° |
| C21 | C22 | C23 | H14 | 1.7° | 0.0° |
| C21 | C22 | C27 | H18 | 1.8° | 0.0° |
| C20 | C21 | C22 | C27 | 80.2° | 49.7° |
| C21 | C20 | C19 | H13 | 180.0° | 179.7° |
| C21 | C20 | C19 | H12 | 179.9° | 179.7° |
| C22 | C27 | C26 | C25 | 0.2° | 0.6° |
| C22 | C27 | C26 | H18 | 180.0° | 179.7° |
| C27 | C22 | C23 | H14 | 180.0° | 179.7° |
| C22 | C27 | C26 | H17 | 179.8° | 179.7° |
| C25 | C26 | C27 | H17 | 180.0° | 179.7° |
| C26 | C25 | C24 | H15 | 180.0° | 180.0° |
| C25 | C26 | C27 | H18 | 179.8° | 179.7° |
| C27 | C26 | C25 | H16 | 179.8° | 179.7° |
| H2 | C5 | C6 | H3 | 0.0° | 0.3° |
| H6 | C12 | C14 | H7 | 143.9° | 145.0° |
| H6 | C12 | C14 | H8 | 3.1° | 0.0° |
| H6 | C12 | C15 | H9 | 3.1° | 0.0° |
| H6 | C12 | C15 | H10 | 143.9° | 145.0° |
| H7 | C14 | C15 | H9 | 140.8° | 145.0° |
| H7 | C14 | C15 | H10 | 0.1° | 0.0° |
| H8 | C14 | C15 | H9 | 0.0° | 0.0° |
| H8 | C14 | C15 | H10 | 140.8° | 145.0° |
| H12 | C19 | C20 | H13 | 0.1° | 0.1° |
| H14 | C23 | C24 | H15 | 0.0° | 0.1° |
| H15 | C24 | C25 | H16 | 0.1° | 0.0° |
| H16 | C25 | C26 | H17 | 0.2° | 0.0° |
| H17 | C26 | C27 | H18 | 0.2° | 0.0° |
