2GV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.45Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.45Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.44Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.45Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.45Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.43Å | Aromatic |
| C4 | N5 | doub | 1.32Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.45Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.47Å | Aromatic |
| C6 | N5 | sing | 1.33Å | 1.43Å | Aromatic |
| C6 | C24 | sing | 1.48Å | 1.46Å | |
| C24 | C23 | doub | 1.39Å | 1.42Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.43Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.47Å | Aromatic |
| C23 | C1 | sing | 1.40Å | 1.46Å | Aromatic |
| C17 | C7 | sing | 1.51Å | 1.48Å | |
| N4 | C25 | sing | 1.39Å | 1.35Å | |
| C25 | N3 | doub | 1.32Å | 1.40Å | Aromatic |
| C21 | C5 | doub | 1.39Å | 1.46Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.48Å | 1.48Å | |
| C1 | C26 | doub | 1.39Å | 1.47Å | Aromatic |
| C5 | C22 | sing | 1.39Å | 1.48Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.46Å | Aromatic |
| C22 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.45Å | Aromatic |
| C19 | N2 | sing | 1.40Å | 1.32Å | |
| N2 | C7 | sing | 1.47Å | 1.53Å | |
| N2 | C11 | sing | 1.34Å | 1.36Å | |
| N3 | C26 | sing | 1.32Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.54Å | 1.47Å | |
| O2 | C11 | doub | 1.21Å | 1.21Å | |
| C11 | O1 | sing | 1.34Å | 1.46Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| O1 | C8 | sing | 1.46Å | 1.55Å | |
| C8 | C10 | sing | 1.53Å | 1.49Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H19 | sing | 1.08Å | 1.08Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å | |
| C4 | H21 | sing | 1.08Å | 1.08Å | |
| N4 | H22 | sing | 0.97Å | 1.00Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 125.2° | 120.0° |
| C14 | C15 | C16 | 117.6° | 120.0° |
| C15 | C14 | H3 | 117.4° | 120.1° |
| C14 | C15 | H4 | 121.2° | 120.0° |
| C14 | C13 | C12 | 117.5° | 120.0° |
| C14 | C13 | H2 | 121.3° | 120.0° |
| C13 | C14 | H3 | 117.4° | 120.0° |
| C15 | C16 | C17 | 118.7° | 120.0° |
| C16 | C15 | H4 | 121.2° | 120.0° |
| C15 | C16 | H5 | 120.6° | 120.1° |
| C3 | C2 | N1 | 121.7° | 119.2° |
| C2 | C3 | C4 | 116.5° | 118.6° |
| C3 | C2 | H19 | 119.2° | 120.4° |
| C2 | C3 | H20 | 121.7° | 120.7° |
| C2 | N1 | C6 | 121.9° | 120.8° |
| N1 | C2 | H19 | 119.2° | 120.4° |
| C3 | C4 | N5 | 120.4° | 119.2° |
| C4 | C3 | H20 | 121.7° | 120.7° |
| C3 | C4 | H21 | 119.8° | 120.3° |
| N1 | C6 | N5 | 116.8° | 121.5° |
| N1 | C6 | C24 | 124.0° | 119.3° |
| C4 | N5 | C6 | 122.7° | 120.7° |
| N5 | C4 | H21 | 119.8° | 120.4° |
| C13 | C12 | C17 | 118.6° | 120.0° |
| C13 | C12 | H1 | 120.7° | 120.0° |
| C12 | C13 | H2 | 121.2° | 120.0° |
| C16 | C17 | C12 | 122.4° | 120.0° |
| C16 | C17 | C7 | 122.2° | 120.0° |
| C17 | C16 | H5 | 120.7° | 120.0° |
| N5 | C6 | C24 | 119.0° | 119.2° |
| C6 | C24 | C23 | 120.4° | 120.5° |
| C6 | C24 | C25 | 124.0° | 120.6° |
| C23 | C24 | C25 | 115.3° | 119.0° |
| C24 | C23 | C1 | 122.7° | 118.3° |
| C24 | C23 | H17 | 118.6° | 120.9° |
| C24 | C25 | N4 | 119.8° | 119.6° |
| C24 | C25 | N3 | 121.6° | 120.7° |
| C12 | C17 | C7 | 115.3° | 120.0° |
| C17 | C12 | H1 | 120.7° | 120.1° |
| C23 | C1 | C5 | 119.1° | 120.4° |
| C23 | C1 | C26 | 118.7° | 119.2° |
| C1 | C23 | H17 | 118.6° | 120.8° |
| C17 | C7 | N2 | 110.6° | 110.6° |
| C17 | C7 | C8 | 111.4° | 110.5° |
| C17 | C7 | H6 | 109.0° | 110.5° |
| N4 | C25 | N3 | 118.6° | 119.6° |
| C25 | N4 | H22 | 109.5° | 120.0° |
| C25 | N4 | H23 | 109.5° | 120.0° |
| C25 | N3 | C26 | 125.6° | 121.9° |
| C5 | C21 | C20 | 118.5° | 119.9° |
| C21 | C5 | C1 | 118.6° | 120.0° |
| C21 | C5 | C22 | 121.7° | 119.9° |
| C5 | C21 | H15 | 120.8° | 120.1° |
| C21 | C20 | C19 | 119.4° | 120.0° |
| C21 | C20 | H14 | 120.3° | 120.0° |
| C20 | C21 | H15 | 120.7° | 120.0° |
| C5 | C1 | C26 | 122.2° | 120.4° |
| C1 | C5 | C22 | 119.7° | 120.1° |
| C1 | C26 | N3 | 116.0° | 121.0° |
| C1 | C26 | H18 | 122.0° | 119.5° |
| C5 | C22 | C18 | 120.0° | 120.0° |
| C5 | C22 | H16 | 120.0° | 120.0° |
| C20 | C19 | C18 | 123.8° | 120.1° |
| C20 | C19 | N2 | 118.2° | 120.0° |
| C19 | C20 | H14 | 120.3° | 120.0° |
| C22 | C18 | C19 | 116.5° | 120.0° |
| C22 | C18 | H13 | 121.7° | 120.0° |
| C18 | C22 | H16 | 120.0° | 120.1° |
| C18 | C19 | N2 | 118.0° | 119.9° |
| C19 | C18 | H13 | 121.8° | 120.0° |
| C19 | N2 | C7 | 125.5° | 125.6° |
| C19 | N2 | C11 | 124.6° | 125.5° |
| C7 | N2 | C11 | 109.9° | 108.9° |
| N2 | C7 | C8 | 108.5° | 103.8° |
| N2 | C7 | H6 | 108.3° | 110.8° |
| N2 | C11 | O2 | 137.6° | 123.1° |
| N2 | C11 | O1 | 103.2° | 113.8° |
| N3 | C26 | H18 | 122.0° | 119.5° |
| C7 | C8 | C9 | 118.7° | 110.5° |
| C7 | C8 | O1 | 94.1° | 104.0° |
| C7 | C8 | C10 | 113.8° | 110.5° |
| C8 | C7 | H6 | 109.0° | 110.5° |
| O2 | C11 | O1 | 119.2° | 123.1° |
| C11 | O1 | C8 | 114.4° | 109.5° |
| C9 | C8 | O1 | 107.1° | 110.6° |
| C9 | C8 | C10 | 112.8° | 110.5° |
| C8 | C9 | H7 | 109.5° | 109.4° |
| C8 | C9 | H8 | 109.5° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| O1 | C8 | C10 | 107.9° | 110.5° |
| C8 | C10 | H10 | 109.5° | 109.4° |
| C8 | C10 | H11 | 109.5° | 109.4° |
| C8 | C10 | H12 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.4° | 109.5° |
| H7 | C9 | H9 | 109.5° | 109.4° |
| H8 | C9 | H9 | 109.4° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H10 | C10 | H12 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H22 | N4 | H23 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H3 | 180.0° | 180.0° |
| C14 | C15 | C16 | H4 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.1° |
| C15 | C14 | C13 | H2 | 179.7° | 180.0° |
| C14 | C15 | C16 | H5 | 179.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | C13 | C12 | H2 | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 0.2° | 0.0° |
| C14 | C13 | C12 | H1 | 179.8° | 179.7° |
| C13 | C14 | C15 | H4 | 179.8° | 180.0° |
| C15 | C16 | C17 | H5 | 180.0° | 179.9° |
| C15 | C16 | C17 | C12 | 0.7° | 0.1° |
| C15 | C16 | C17 | C7 | 174.9° | 179.8° |
| C16 | C15 | C14 | H3 | 179.7° | 179.9° |
| C3 | C2 | N1 | H19 | 180.0° | 179.9° |
| C2 | C3 | C4 | H20 | 180.0° | 180.0° |
| C3 | C2 | N1 | C6 | 0.3° | 0.1° |
| C2 | C3 | C4 | N5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H21 | 179.8° | 180.0° |
| N1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | N1 | C6 | N5 | 0.6° | 0.0° |
| C2 | N1 | C6 | C24 | 174.7° | 179.9° |
| N1 | C2 | C3 | H20 | 179.9° | 179.9° |
| C3 | C4 | N5 | H21 | 180.0° | 180.0° |
| C3 | C4 | N5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C2 | H19 | 179.9° | 179.9° |
| N1 | C6 | N5 | C4 | 0.5° | 0.0° |
| N1 | C6 | N5 | C24 | 175.6° | 180.0° |
| N1 | C6 | C24 | C23 | 3.6° | 48.0° |
| N1 | C6 | C24 | C25 | 176.9° | 132.0° |
| C6 | N1 | C2 | H19 | 179.7° | 179.9° |
| C4 | N5 | C6 | C24 | 175.0° | 180.0° |
| N5 | C4 | C3 | H20 | 179.8° | 180.0° |
| C13 | C12 | C17 | C16 | 0.7° | 0.1° |
| C13 | C12 | C17 | H1 | 180.0° | 179.8° |
| C13 | C12 | C17 | C7 | 175.2° | 179.7° |
| C12 | C13 | C14 | H3 | 179.7° | 180.0° |
| C16 | C17 | C12 | C7 | 175.9° | 179.7° |
| C16 | C17 | C7 | N2 | 35.7° | 34.0° |
| C16 | C17 | C7 | C8 | 85.0° | 80.3° |
| C16 | C17 | C12 | H1 | 179.3° | 179.7° |
| C17 | C16 | C15 | H4 | 179.7° | 179.9° |
| C16 | C17 | C7 | H6 | 154.7° | 157.0° |
| N5 | C6 | C24 | C23 | 171.6° | 132.0° |
| N5 | C6 | C24 | C25 | 1.6° | 48.0° |
| C6 | N5 | C4 | H21 | 179.9° | 180.0° |
| C6 | C24 | C23 | C25 | 173.8° | 180.0° |
| C6 | C24 | C23 | C1 | 173.0° | 180.0° |
| C6 | C24 | C25 | N4 | 8.9° | 0.0° |
| C6 | C24 | C25 | N3 | 172.4° | 180.0° |
| C6 | C24 | C23 | H17 | 7.0° | 0.0° |
| C24 | C23 | C1 | H17 | 180.0° | 180.0° |
| C23 | C24 | C25 | N4 | 177.5° | 180.0° |
| C23 | C24 | C25 | N3 | 1.2° | 0.0° |
| C24 | C23 | C1 | C5 | 178.8° | 180.0° |
| C24 | C23 | C1 | C26 | 0.0° | 0.2° |
| C25 | C24 | C23 | C1 | 0.9° | 0.0° |
| C24 | C25 | N4 | N3 | 178.7° | 180.0° |
| C24 | C25 | N3 | C26 | 0.6° | 0.2° |
| C25 | C24 | C23 | H17 | 179.2° | 180.0° |
| C24 | C25 | N4 | H22 | 178.7° | 5.5° |
| C24 | C25 | N4 | H23 | 58.7° | 174.6° |
| C12 | C17 | C7 | N2 | 140.2° | 145.7° |
| C12 | C17 | C7 | C8 | 99.0° | 100.0° |
| C17 | C12 | C13 | H2 | 179.8° | 180.0° |
| C12 | C17 | C16 | H5 | 179.3° | 180.0° |
| C12 | C17 | C7 | H6 | 21.2° | 22.7° |
| C23 | C1 | C5 | C21 | 131.9° | 179.7° |
| C23 | C1 | C5 | C26 | 178.8° | 179.8° |
| C23 | C1 | C5 | C22 | 49.6° | 0.5° |
| C23 | C1 | C26 | N3 | 0.7° | 0.5° |
| C23 | C1 | C26 | H18 | 179.3° | 179.7° |
| C17 | C7 | N2 | C19 | 84.2° | 61.5° |
| C17 | C7 | N2 | C8 | 122.4° | 118.5° |
| C17 | C7 | N2 | H6 | 119.4° | 122.8° |
| C17 | C7 | N2 | C11 | 98.0° | 118.6° |
| C17 | C7 | C8 | H6 | 120.2° | 122.7° |
| C17 | C7 | C8 | C9 | 19.4° | 0.2° |
| C17 | C7 | C8 | O1 | 92.6° | 118.6° |
| C17 | C7 | C8 | C10 | 155.7° | 122.8° |
| C7 | C17 | C12 | H1 | 4.8° | 0.0° |
| C7 | C17 | C16 | H5 | 5.1° | 0.3° |
| N4 | C25 | N3 | C26 | 178.1° | 179.8° |
| C25 | N4 | H22 | H23 | 120.0° | 179.9° |
| C25 | N3 | C26 | C1 | 0.4° | 0.5° |
| C25 | N3 | C26 | H18 | 179.6° | 179.7° |
| N3 | C25 | N4 | H22 | 0.0° | 174.5° |
| N3 | C25 | N4 | H23 | 120.0° | 5.4° |
| C5 | C21 | C20 | H15 | 180.0° | 179.7° |
| C21 | C5 | C1 | C22 | 178.5° | 179.7° |
| C21 | C5 | C1 | C26 | 46.9° | 0.0° |
| C5 | C21 | C20 | C19 | 0.1° | 0.1° |
| C21 | C5 | C22 | C18 | 0.5° | 0.6° |
| C5 | C21 | C20 | H14 | 179.9° | 180.0° |
| C21 | C5 | C22 | H16 | 179.5° | 180.0° |
| C20 | C21 | C5 | C1 | 178.0° | 180.0° |
| C20 | C21 | C5 | C22 | 0.5° | 0.3° |
| C21 | C20 | C19 | H14 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.3° | 0.1° |
| C21 | C20 | C19 | N2 | 177.3° | 180.0° |
| C1 | C5 | C22 | C18 | 178.0° | 179.7° |
| C5 | C1 | C26 | N3 | 178.1° | 179.8° |
| C1 | C5 | C21 | H15 | 1.9° | 0.3° |
| C1 | C5 | C22 | H16 | 2.0° | 0.2° |
| C5 | C1 | C23 | H17 | 1.2° | 0.0° |
| C5 | C1 | C26 | H18 | 1.9° | 0.0° |
| C26 | C1 | C5 | C22 | 131.6° | 179.7° |
| C1 | C26 | N3 | H18 | 180.0° | 179.8° |
| C26 | C1 | C23 | H17 | 179.9° | 179.8° |
| C5 | C22 | C18 | H16 | 180.0° | 179.5° |
| C5 | C22 | C18 | C19 | 0.1° | 0.6° |
| C5 | C22 | C18 | H13 | 179.9° | 179.6° |
| C22 | C5 | C21 | H15 | 179.6° | 180.0° |
| C20 | C19 | C18 | C22 | 0.3° | 0.2° |
| C20 | C19 | C18 | N2 | 177.6° | 179.9° |
| C20 | C19 | N2 | C7 | 169.6° | 174.3° |
| C20 | C19 | N2 | C11 | 12.9° | 5.6° |
| C20 | C19 | C18 | H13 | 179.7° | 180.0° |
| C19 | C20 | C21 | H15 | 179.9° | 179.7° |
| C22 | C18 | C19 | H13 | 180.0° | 179.8° |
| C22 | C18 | C19 | N2 | 177.4° | 179.7° |
| C18 | C19 | N2 | C7 | 12.6° | 5.8° |
| C18 | C19 | N2 | C11 | 164.9° | 174.3° |
| C18 | C19 | C20 | H14 | 179.7° | 180.0° |
| C19 | C18 | C22 | H16 | 179.9° | 180.0° |
| C19 | N2 | C7 | C11 | 177.8° | 179.9° |
| C19 | N2 | C7 | C8 | 153.3° | 180.0° |
| C19 | N2 | C11 | O2 | 7.3° | 0.0° |
| C19 | N2 | C11 | O1 | 173.3° | 180.0° |
| C19 | N2 | C7 | H6 | 35.2° | 61.3° |
| N2 | C19 | C18 | H13 | 2.7° | 0.2° |
| N2 | C19 | C20 | H14 | 2.7° | 0.1° |
| N2 | C7 | C8 | H6 | 117.8° | 118.8° |
| C7 | N2 | C11 | O2 | 174.9° | 179.9° |
| C7 | N2 | C11 | O1 | 4.4° | 0.1° |
| N2 | C7 | C8 | C9 | 141.4° | 118.7° |
| N2 | C7 | C8 | O1 | 29.3° | 0.0° |
| N2 | C7 | C8 | C10 | 82.3° | 118.7° |
| C11 | N2 | C7 | C8 | 24.4° | 0.0° |
| N2 | C11 | O2 | O1 | 179.3° | 180.0° |
| N2 | C11 | O1 | C8 | 16.4° | 0.1° |
| C11 | N2 | C7 | H6 | 142.6° | 118.6° |
| C7 | C8 | O1 | C11 | 29.1° | 0.0° |
| C7 | C8 | C9 | O1 | 104.7° | 114.7° |
| C7 | C8 | C9 | C10 | 136.7° | 122.6° |
| C7 | C8 | O1 | C10 | 116.7° | 118.7° |
| C7 | C8 | C9 | H7 | 180.0° | 60.0° |
| C7 | C8 | C9 | H8 | 60.0° | 179.9° |
| C7 | C8 | C9 | H9 | 60.0° | 60.0° |
| C7 | C8 | C10 | H10 | 180.0° | 60.0° |
| C7 | C8 | C10 | H11 | 60.0° | 180.0° |
| C7 | C8 | C10 | H12 | 60.0° | 60.0° |
| O2 | C11 | O1 | C8 | 164.1° | 179.9° |
| C11 | O1 | C8 | C9 | 150.8° | 118.7° |
| C11 | O1 | C8 | C10 | 87.6° | 118.6° |
| C9 | C8 | O1 | C10 | 121.7° | 122.7° |
| C9 | C8 | C7 | H6 | 100.8° | 122.5° |
| C8 | C9 | H7 | H8 | 120.0° | 120.0° |
| C8 | C9 | H7 | H9 | 120.0° | 119.9° |
| C8 | C9 | H8 | H9 | 120.0° | 120.0° |
| C9 | C8 | C10 | H10 | 41.1° | 62.6° |
| C9 | C8 | C10 | H11 | 161.1° | 57.4° |
| C9 | C8 | C10 | H12 | 78.9° | 177.3° |
| O1 | C8 | C7 | H6 | 147.1° | 118.8° |
| O1 | C8 | C9 | H7 | 75.3° | 54.7° |
| O1 | C8 | C9 | H8 | 164.7° | 65.3° |
| O1 | C8 | C9 | H9 | 44.7° | 174.6° |
| O1 | C8 | C10 | H10 | 77.0° | 174.7° |
| O1 | C8 | C10 | H11 | 43.0° | 65.4° |
| O1 | C8 | C10 | H12 | 163.0° | 54.6° |
| C10 | C8 | C7 | H6 | 35.5° | 0.1° |
| C10 | C8 | C9 | H7 | 43.2° | 177.4° |
| C10 | C8 | C9 | H8 | 76.8° | 57.4° |
| C10 | C8 | C9 | H9 | 163.3° | 62.7° |
| C8 | C10 | H10 | H11 | 120.0° | 120.0° |
| C8 | C10 | H10 | H12 | 120.0° | 120.0° |
| C8 | C10 | H11 | H12 | 120.0° | 120.0° |
| H1 | C12 | C13 | H2 | 0.2° | 0.2° |
| H2 | C13 | C14 | H3 | 0.3° | 0.0° |
| H3 | C14 | C15 | H4 | 0.3° | 0.0° |
| H4 | C15 | C16 | H5 | 0.3° | 0.0° |
| H7 | C9 | H8 | H9 | 120.0° | 120.0° |
| H10 | C10 | H11 | H12 | 120.0° | 120.1° |
| H13 | C18 | C22 | H16 | 0.1° | 0.2° |
| H14 | C20 | C21 | H15 | 0.1° | 0.3° |
| H19 | C2 | C3 | H20 | 0.1° | 0.1° |
| H20 | C3 | C4 | H21 | 0.2° | 0.0° |
