MMV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N8 | C3 | sing | 1.39Å | 1.35Å | |
| C3 | N4 | doub | 1.32Å | 1.37Å | Aromatic |
| C3 | N2 | sing | 1.32Å | 1.39Å | Aromatic |
| N4 | C5 | sing | 1.33Å | 1.40Å | Aromatic |
| N2 | C1 | doub | 1.33Å | 1.35Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.59Å | |
| C5 | C9 | sing | 1.51Å | 1.43Å | |
| C5 | C6 | doub | 1.38Å | 1.46Å | Aromatic |
| O26 | C24 | doub | 1.21Å | 1.27Å | |
| O25 | C24 | sing | 1.34Å | 1.27Å | |
| C1 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | N7 | sing | 1.39Å | 1.29Å | |
| C24 | C23 | sing | 1.51Å | 1.60Å | |
| C6 | O11 | sing | 1.36Å | 1.38Å | |
| C23 | C22 | sing | 1.53Å | 1.59Å | |
| O11 | C12 | sing | 1.43Å | 1.45Å | |
| C12 | C13 | sing | 1.53Å | 1.57Å | |
| C22 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | doub | 1.38Å | 1.47Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.47Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.46Å | Aromatic |
| O15 | C16 | sing | 1.36Å | 1.42Å | |
| O15 | C14 | sing | 1.43Å | 1.48Å | |
| C13 | C14 | sing | 1.53Å | 1.57Å | |
| C16 | C21 | doub | 1.39Å | 1.48Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.46Å | Aromatic |
| N7 | H1 | sing | 0.97Å | 1.00Å | |
| N7 | H2 | sing | 0.97Å | 1.00Å | |
| N8 | H3 | sing | 0.97Å | 1.00Å | |
| N8 | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| O25 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N8 | C3 | N4 | 121.8° | 119.2° |
| N8 | C3 | N2 | 119.0° | 119.1° |
| C3 | N8 | H3 | 109.5° | 120.0° |
| C3 | N8 | H4 | 109.4° | 120.0° |
| N4 | C3 | N2 | 119.1° | 121.7° |
| C3 | N4 | C5 | 123.2° | 121.0° |
| C3 | N2 | C1 | 122.4° | 120.7° |
| N4 | C5 | C9 | 118.1° | 120.4° |
| N4 | C5 | C6 | 116.5° | 119.2° |
| N2 | C1 | C6 | 120.3° | 119.0° |
| N2 | C1 | N7 | 121.6° | 120.5° |
| C10 | C9 | C5 | 109.1° | 109.5° |
| C10 | C9 | H5 | 109.6° | 109.5° |
| C10 | C9 | H6 | 109.6° | 109.5° |
| C9 | C10 | H7 | 109.5° | 109.5° |
| C9 | C10 | H8 | 109.5° | 109.5° |
| C9 | C10 | H9 | 109.5° | 109.4° |
| C9 | C5 | C6 | 125.4° | 120.4° |
| C5 | C9 | H5 | 109.6° | 109.5° |
| C5 | C9 | H6 | 109.6° | 109.5° |
| C5 | C6 | C1 | 118.5° | 118.4° |
| C5 | C6 | O11 | 124.4° | 120.8° |
| O26 | C24 | O25 | 123.5° | 120.0° |
| O26 | C24 | C23 | 120.9° | 120.0° |
| O25 | C24 | C23 | 115.6° | 120.0° |
| C24 | O25 | H24 | 109.5° | 117.0° |
| C6 | C1 | N7 | 118.2° | 120.5° |
| C1 | C6 | O11 | 117.2° | 120.8° |
| C1 | N7 | H1 | 109.5° | 120.0° |
| C1 | N7 | H2 | 109.4° | 120.0° |
| C24 | C23 | C22 | 119.3° | 109.4° |
| C24 | C23 | H22 | 107.0° | 109.5° |
| C24 | C23 | H23 | 106.9° | 109.5° |
| C6 | O11 | C12 | 113.4° | 117.0° |
| C23 | C22 | C17 | 120.8° | 109.4° |
| C23 | C22 | H20 | 106.6° | 109.5° |
| C23 | C22 | H21 | 106.6° | 109.4° |
| C22 | C23 | H22 | 106.9° | 109.5° |
| C22 | C23 | H23 | 106.9° | 109.4° |
| O11 | C12 | C13 | 105.2° | 109.5° |
| O11 | C12 | H10 | 110.5° | 109.5° |
| O11 | C12 | H11 | 110.5° | 109.5° |
| C12 | C13 | C14 | 109.9° | 109.4° |
| C13 | C12 | H10 | 110.5° | 109.5° |
| C13 | C12 | H11 | 110.5° | 109.5° |
| C12 | C13 | H12 | 109.3° | 109.5° |
| C12 | C13 | H13 | 109.4° | 109.5° |
| C22 | C17 | C18 | 123.4° | 120.0° |
| C22 | C17 | C16 | 120.1° | 120.0° |
| C17 | C22 | H20 | 106.6° | 109.4° |
| C17 | C22 | H21 | 106.6° | 109.5° |
| C18 | C17 | C16 | 116.5° | 120.0° |
| C17 | C18 | C19 | 121.9° | 120.1° |
| C17 | C18 | H16 | 119.1° | 119.9° |
| C17 | C16 | O15 | 115.0° | 120.1° |
| C17 | C16 | C21 | 120.7° | 119.8° |
| C18 | C19 | C20 | 121.4° | 120.1° |
| C19 | C18 | H16 | 119.0° | 120.0° |
| C18 | C19 | H17 | 119.3° | 119.9° |
| C16 | O15 | C14 | 123.2° | 117.0° |
| O15 | C16 | C21 | 124.3° | 120.1° |
| O15 | C14 | C13 | 109.7° | 109.5° |
| O15 | C14 | H14 | 109.4° | 109.5° |
| O15 | C14 | H15 | 109.4° | 109.4° |
| C14 | C13 | H12 | 109.4° | 109.5° |
| C14 | C13 | H13 | 109.4° | 109.4° |
| C13 | C14 | H14 | 109.4° | 109.5° |
| C13 | C14 | H15 | 109.4° | 109.5° |
| C16 | C21 | C20 | 120.6° | 120.0° |
| C16 | C21 | H19 | 119.7° | 120.0° |
| C19 | C20 | C21 | 118.9° | 120.1° |
| C20 | C19 | H17 | 119.3° | 119.9° |
| C19 | C20 | H18 | 120.5° | 120.0° |
| C21 | C20 | H18 | 120.5° | 120.0° |
| C20 | C21 | H19 | 119.7° | 120.0° |
| H1 | N7 | H2 | 109.5° | 120.1° |
| H3 | N8 | H4 | 109.5° | 120.0° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H7 | C10 | H9 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.4° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.4° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H20 | C22 | H21 | 109.5° | 109.5° |
| H22 | C23 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N8 | C3 | N4 | N2 | 179.9° | 180.0° |
| N8 | C3 | N4 | C5 | 179.8° | 180.0° |
| N8 | C3 | N2 | C1 | 179.7° | 180.0° |
| C3 | N8 | H3 | H4 | 120.0° | 180.0° |
| N4 | C3 | N2 | C1 | 0.3° | 0.0° |
| C3 | N4 | C5 | C9 | 179.7° | 180.0° |
| C3 | N4 | C5 | C6 | 0.1° | 0.0° |
| N4 | C3 | N8 | H3 | 0.0° | 0.0° |
| N4 | C3 | N8 | H4 | 120.0° | 180.0° |
| N2 | C3 | N4 | C5 | 0.3° | 0.0° |
| C3 | N2 | C1 | C6 | 0.0° | 0.0° |
| C3 | N2 | C1 | N7 | 179.8° | 179.8° |
| N2 | C3 | N8 | H3 | 179.9° | 180.0° |
| N2 | C3 | N8 | H4 | 59.9° | 0.0° |
| N4 | C5 | C9 | C10 | 68.8° | 90.0° |
| N4 | C5 | C9 | C6 | 179.8° | 179.9° |
| N4 | C5 | C6 | C1 | 0.5° | 0.1° |
| N4 | C5 | C6 | O11 | 179.9° | 179.7° |
| N4 | C5 | C9 | H5 | 51.1° | 150.0° |
| N4 | C5 | C9 | H6 | 171.3° | 30.0° |
| N2 | C1 | C6 | C5 | 0.5° | 0.1° |
| N2 | C1 | C6 | N7 | 179.9° | 179.8° |
| N2 | C1 | C6 | O11 | 179.9° | 179.7° |
| N2 | C1 | N7 | H1 | 0.0° | 179.7° |
| N2 | C1 | N7 | H2 | 120.0° | 0.2° |
| C10 | C9 | C5 | H5 | 119.9° | 120.0° |
| C10 | C9 | C5 | H6 | 119.9° | 120.0° |
| C10 | C9 | C5 | C6 | 111.4° | 90.0° |
| C10 | C9 | H5 | H6 | 120.2° | 120.0° |
| C9 | C10 | H7 | H8 | 120.0° | 120.0° |
| C9 | C10 | H7 | H9 | 120.0° | 119.9° |
| C9 | C10 | H8 | H9 | 120.0° | 120.0° |
| C9 | C5 | C6 | C1 | 179.3° | 180.0° |
| C9 | C5 | C6 | O11 | 0.1° | 0.3° |
| C5 | C9 | H5 | H6 | 120.2° | 120.0° |
| C5 | C9 | C10 | H7 | 180.0° | 60.0° |
| C5 | C9 | C10 | H8 | 60.0° | 60.0° |
| C5 | C9 | C10 | H9 | 60.0° | 180.0° |
| C5 | C6 | C1 | O11 | 179.5° | 179.7° |
| C5 | C6 | C1 | N7 | 179.4° | 179.7° |
| C5 | C6 | O11 | C12 | 84.0° | 90.3° |
| C6 | C5 | C9 | H5 | 128.6° | 29.9° |
| C6 | C5 | C9 | H6 | 8.5° | 149.9° |
| O26 | C24 | O25 | C23 | 177.2° | 180.0° |
| O26 | C24 | C23 | C22 | 2.5° | 0.0° |
| O26 | C24 | C23 | H22 | 123.9° | 120.0° |
| O26 | C24 | C23 | H23 | 118.8° | 119.9° |
| O26 | C24 | O25 | H24 | 0.0° | 0.0° |
| O25 | C24 | C23 | C22 | 174.7° | 180.0° |
| O25 | C24 | C23 | H22 | 53.3° | 60.0° |
| O25 | C24 | C23 | H23 | 63.9° | 60.0° |
| C1 | C6 | O11 | C12 | 96.6° | 90.0° |
| C6 | C1 | N7 | H1 | 179.9° | 0.1° |
| C6 | C1 | N7 | H2 | 59.9° | 180.0° |
| N7 | C1 | C6 | O11 | 0.0° | 0.1° |
| C1 | N7 | H1 | H2 | 120.0° | 179.9° |
| C24 | C23 | C22 | H22 | 121.4° | 120.0° |
| C24 | C23 | C22 | H23 | 121.4° | 119.9° |
| C24 | C23 | C22 | C17 | 77.0° | 180.0° |
| C24 | C23 | C22 | H20 | 161.5° | 60.0° |
| C24 | C23 | C22 | H21 | 44.6° | 60.1° |
| C24 | C23 | H22 | H23 | 115.5° | 120.0° |
| C23 | C24 | O25 | H24 | 177.2° | 180.0° |
| C6 | O11 | C12 | C13 | 170.7° | 180.0° |
| C6 | O11 | C12 | H10 | 70.0° | 60.0° |
| C6 | O11 | C12 | H11 | 51.4° | 60.0° |
| C23 | C22 | C17 | H20 | 121.5° | 120.0° |
| C23 | C22 | C17 | H21 | 121.6° | 119.9° |
| C23 | C22 | C17 | C18 | 0.6° | 95.1° |
| C23 | C22 | C17 | C16 | 179.2° | 85.0° |
| C23 | C22 | H20 | H21 | 114.9° | 120.0° |
| C22 | C23 | H22 | H23 | 115.5° | 120.0° |
| O11 | C12 | C13 | H10 | 119.3° | 120.0° |
| O11 | C12 | C13 | H11 | 119.3° | 120.0° |
| O11 | C12 | C13 | C14 | 62.1° | 180.0° |
| O11 | C12 | H10 | H11 | 122.0° | 120.0° |
| O11 | C12 | C13 | H12 | 177.9° | 60.0° |
| O11 | C12 | C13 | H13 | 58.0° | 60.1° |
| C12 | C13 | C14 | O15 | 59.4° | 180.0° |
| C12 | C13 | C14 | H12 | 120.0° | 120.0° |
| C12 | C13 | C14 | H13 | 120.1° | 120.0° |
| C13 | C12 | H10 | H11 | 122.0° | 120.0° |
| C12 | C13 | H12 | H13 | 119.8° | 120.1° |
| C12 | C13 | C14 | H14 | 60.6° | 60.0° |
| C12 | C13 | C14 | H15 | 179.5° | 60.1° |
| C22 | C17 | C18 | C16 | 179.8° | 179.9° |
| C22 | C17 | C18 | C19 | 179.6° | 180.0° |
| C22 | C17 | C16 | O15 | 0.3° | 0.0° |
| C22 | C17 | C16 | C21 | 179.6° | 179.8° |
| C22 | C17 | C18 | H16 | 0.4° | 0.0° |
| C17 | C22 | H20 | H21 | 114.9° | 120.0° |
| C17 | C22 | C23 | H22 | 44.4° | 60.0° |
| C17 | C22 | C23 | H23 | 161.7° | 60.1° |
| C17 | C18 | C19 | H16 | 180.0° | 180.0° |
| C18 | C17 | C16 | O15 | 179.9° | 180.0° |
| C18 | C17 | C16 | C21 | 0.2° | 0.2° |
| C17 | C18 | C19 | C20 | 0.0° | 0.1° |
| C17 | C18 | C19 | H17 | 179.9° | 180.0° |
| C18 | C17 | C22 | H20 | 121.0° | 25.0° |
| C18 | C17 | C22 | H21 | 122.1° | 145.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C17 | C16 | O15 | C21 | 179.9° | 179.8° |
| C17 | C16 | O15 | C14 | 179.6° | 179.7° |
| C17 | C16 | C21 | C20 | 0.0° | 0.5° |
| C16 | C17 | C18 | H16 | 179.8° | 180.0° |
| C17 | C16 | C21 | H19 | 180.0° | 179.7° |
| C16 | C17 | C22 | H20 | 59.2° | 155.0° |
| C16 | C17 | C22 | H21 | 57.6° | 34.9° |
| C18 | C19 | C20 | H17 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.2° | 0.3° |
| C18 | C19 | C20 | H18 | 179.8° | 180.0° |
| C16 | O15 | C14 | C13 | 179.4° | 180.0° |
| O15 | C16 | C21 | C20 | 179.9° | 179.8° |
| C16 | O15 | C14 | H14 | 59.3° | 59.9° |
| C16 | O15 | C14 | H15 | 60.6° | 60.0° |
| O15 | C16 | C21 | H19 | 0.1° | 0.1° |
| O15 | C14 | C13 | H14 | 120.0° | 120.0° |
| O15 | C14 | C13 | H15 | 120.0° | 119.9° |
| C14 | O15 | C16 | C21 | 0.5° | 0.1° |
| O15 | C14 | C13 | H12 | 60.6° | 60.0° |
| O15 | C14 | C13 | H13 | 179.5° | 60.1° |
| O15 | C14 | H14 | H15 | 119.9° | 119.9° |
| C14 | C13 | C12 | H10 | 57.2° | 60.0° |
| C14 | C13 | C12 | H11 | 178.6° | 60.0° |
| C14 | C13 | H12 | H13 | 119.8° | 119.9° |
| C13 | C14 | H14 | H15 | 119.9° | 120.0° |
| C16 | C21 | C20 | C19 | 0.2° | 0.5° |
| C16 | C21 | C20 | H19 | 180.0° | 179.8° |
| C16 | C21 | C20 | H18 | 179.8° | 179.8° |
| C19 | C20 | C21 | H18 | 180.0° | 179.7° |
| C20 | C19 | C18 | H16 | 180.0° | 179.9° |
| C19 | C20 | C21 | H19 | 179.8° | 179.7° |
| C21 | C20 | C19 | H17 | 179.8° | 179.7° |
| H5 | C9 | C10 | H7 | 60.0° | 180.0° |
| H5 | C9 | C10 | H8 | 60.0° | 60.0° |
| H5 | C9 | C10 | H9 | 179.9° | 60.0° |
| H6 | C9 | C10 | H7 | 60.1° | 60.0° |
| H6 | C9 | C10 | H8 | 179.9° | 180.0° |
| H6 | C9 | C10 | H9 | 60.0° | 60.0° |
| H7 | C10 | H8 | H9 | 120.0° | 120.1° |
| H10 | C12 | C13 | H12 | 62.8° | 179.9° |
| H10 | C12 | C13 | H13 | 177.3° | 59.9° |
| H11 | C12 | C13 | H12 | 58.5° | 60.0° |
| H11 | C12 | C13 | H13 | 61.3° | 179.9° |
| H12 | C13 | C14 | H14 | 179.4° | 180.0° |
| H12 | C13 | C14 | H15 | 59.4° | 60.0° |
| H13 | C13 | C14 | H14 | 59.5° | 60.0° |
| H13 | C13 | C14 | H15 | 60.4° | 180.0° |
| H16 | C18 | C19 | H17 | 0.0° | 0.0° |
| H17 | C19 | C20 | H18 | 0.2° | 0.0° |
| H18 | C20 | C21 | H19 | 0.2° | 0.0° |
| H20 | C22 | C23 | H22 | 77.1° | 180.0° |
| H20 | C22 | C23 | H23 | 40.1° | 59.9° |
| H21 | C22 | C23 | H22 | 166.0° | 60.0° |
| H21 | C22 | C23 | H23 | 76.8° | 180.0° |
