VVN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | O2 | sing | 1.36Å | 1.42Å | |
| C7 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.33Å | |
| C6 | O2 | sing | 1.43Å | 1.41Å | |
| C6 | C5 | sing | 1.53Å | 1.56Å | |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | O3 | sing | 1.36Å | 1.40Å | |
| C3 | C2 | sing | 1.51Å | 1.54Å | |
| C5 | N1 | sing | 1.46Å | 1.47Å | |
| C2 | N1 | sing | 1.35Å | 1.46Å | |
| C2 | O1 | doub | 1.21Å | 1.21Å | |
| O3 | C13 | sing | 1.36Å | 1.41Å | |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| C14 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.36Å | Aromatic |
| C13 | C17 | sing | 1.42Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | N2 | sing | 1.38Å | 1.32Å | Aromatic |
| C16 | N2 | sing | 1.38Å | 1.36Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.44Å | Aromatic |
| N2 | C21 | sing | 1.36Å | 1.29Å | Aromatic |
| C21 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.43Å | 1.52Å | |
| C20 | N3 | trip | 1.14Å | 1.13Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 120.8° | 120.2° |
| C9 | C8 | C7 | 119.9° | 120.0° |
| C9 | C8 | H11 | 120.0° | 120.0° |
| C8 | C9 | H12 | 119.6° | 120.0° |
| C9 | C10 | C11 | 119.8° | 120.1° |
| C10 | C9 | H12 | 119.6° | 119.9° |
| C9 | C10 | H13 | 120.1° | 120.0° |
| C8 | C7 | O2 | 121.5° | 120.1° |
| C8 | C7 | C12 | 119.0° | 119.9° |
| C7 | C8 | H11 | 120.1° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C11 | C10 | H13 | 120.1° | 119.9° |
| C10 | C11 | H14 | 120.1° | 120.0° |
| O2 | C7 | C12 | 119.4° | 120.0° |
| C7 | O2 | C6 | 117.6° | 117.0° |
| C7 | C12 | C11 | 120.7° | 119.8° |
| C7 | C12 | O3 | 119.1° | 120.1° |
| C4 | C3 | C2 | 134.7° | 109.5° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C4 | H5 | 109.4° | 109.5° |
| C3 | C4 | H20 | 109.4° | 109.4° |
| C4 | C3 | H21 | 102.8° | 109.5° |
| C4 | C3 | H4 | 102.9° | 109.5° |
| O2 | C6 | C5 | 108.8° | 109.5° |
| O2 | C6 | H10 | 109.6° | 109.4° |
| O2 | C6 | H9 | 109.6° | 109.5° |
| C6 | C5 | N1 | 107.6° | 109.5° |
| C6 | C5 | H7 | 109.9° | 109.5° |
| C6 | C5 | H8 | 109.9° | 109.5° |
| C5 | C6 | H10 | 109.7° | 109.4° |
| C5 | C6 | H9 | 109.7° | 109.4° |
| C11 | C12 | O3 | 120.2° | 120.1° |
| C12 | C11 | H14 | 120.1° | 120.0° |
| C12 | O3 | C13 | 111.8° | 118.1° |
| C3 | C2 | N1 | 126.7° | 120.0° |
| C3 | C2 | O1 | 114.1° | 120.0° |
| C2 | C3 | H21 | 102.9° | 109.4° |
| C2 | C3 | H4 | 102.8° | 109.5° |
| C5 | N1 | C2 | 123.3° | 120.0° |
| C5 | N1 | C1 | 118.9° | 120.0° |
| N1 | C5 | H7 | 109.9° | 109.4° |
| N1 | C5 | H8 | 110.0° | 109.5° |
| N1 | C2 | O1 | 118.5° | 120.0° |
| C2 | N1 | C1 | 117.7° | 120.0° |
| O3 | C13 | C14 | 121.0° | 120.4° |
| O3 | C13 | C17 | 119.4° | 120.3° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H1 | 109.4° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| C13 | C14 | C15 | 119.6° | 119.7° |
| C14 | C13 | C17 | 119.5° | 119.3° |
| C13 | C14 | H15 | 120.2° | 120.2° |
| C14 | C15 | C16 | 119.9° | 120.6° |
| C15 | C14 | H15 | 120.2° | 120.2° |
| C14 | C15 | H16 | 120.1° | 119.7° |
| C13 | C17 | C18 | 134.4° | 132.0° |
| C13 | C17 | N2 | 119.9° | 119.7° |
| C15 | C16 | N2 | 119.6° | 120.9° |
| C16 | C15 | H16 | 120.0° | 119.7° |
| C15 | C16 | H17 | 120.2° | 119.6° |
| C18 | C17 | N2 | 105.8° | 108.3° |
| C17 | C18 | C19 | 105.7° | 107.0° |
| C17 | C18 | H18 | 127.1° | 126.5° |
| C17 | N2 | C16 | 121.5° | 119.9° |
| C17 | N2 | C21 | 116.5° | 108.9° |
| C16 | N2 | C21 | 122.0° | 131.3° |
| N2 | C16 | H17 | 120.2° | 119.6° |
| C18 | C19 | C21 | 106.6° | 107.3° |
| C18 | C19 | C20 | 126.6° | 126.4° |
| C19 | C18 | H18 | 127.1° | 126.5° |
| N2 | C21 | C19 | 105.4° | 108.6° |
| N2 | C21 | H19 | 127.3° | 125.7° |
| C21 | C19 | C20 | 126.8° | 126.3° |
| C19 | C21 | H19 | 127.3° | 125.7° |
| C19 | C20 | N3 | 179.4° | 180.0° |
| H6 | C4 | H5 | 109.5° | 109.5° |
| H6 | C4 | H20 | 109.5° | 109.5° |
| H5 | C4 | H20 | 109.5° | 109.4° |
| H7 | C5 | H8 | 109.5° | 109.4° |
| H10 | C6 | H9 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H21 | C3 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C9 | C8 | C7 | H11 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.4° | 0.1° |
| C9 | C8 | C7 | O2 | 178.6° | 179.8° |
| C9 | C8 | C7 | C12 | 0.8° | 0.1° |
| C8 | C9 | C10 | H13 | 179.6° | 180.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.1° |
| C9 | C10 | C11 | H13 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.0° | 0.1° |
| C10 | C9 | C8 | H11 | 180.0° | 179.7° |
| C9 | C10 | C11 | H14 | 179.9° | 179.9° |
| C8 | C7 | O2 | C12 | 177.8° | 179.7° |
| C8 | C7 | O2 | C6 | 92.4° | 0.0° |
| C8 | C7 | C12 | C11 | 1.2° | 0.1° |
| C8 | C7 | C12 | O3 | 179.9° | 180.0° |
| C7 | C8 | C9 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 0.8° | 0.1° |
| C10 | C11 | C12 | H14 | 180.0° | 180.0° |
| C10 | C11 | C12 | O3 | 179.7° | 180.0° |
| C11 | C10 | C9 | H12 | 179.6° | 180.0° |
| C7 | O2 | C6 | C5 | 147.5° | 180.0° |
| O2 | C7 | C12 | C11 | 179.1° | 179.8° |
| O2 | C7 | C12 | O3 | 2.0° | 0.3° |
| C7 | O2 | C6 | H10 | 92.6° | 60.1° |
| C7 | O2 | C6 | H9 | 27.6° | 60.0° |
| O2 | C7 | C8 | H11 | 1.4° | 0.0° |
| C12 | C7 | O2 | C6 | 89.8° | 179.7° |
| C7 | C12 | C11 | O3 | 178.9° | 179.9° |
| C7 | C12 | O3 | C13 | 107.3° | 174.3° |
| C12 | C7 | C8 | H11 | 179.2° | 179.7° |
| C7 | C12 | C11 | H14 | 179.1° | 179.9° |
| C4 | C3 | C2 | H21 | 123.1° | 120.0° |
| C4 | C3 | C2 | H4 | 123.1° | 120.0° |
| C4 | C3 | C2 | N1 | 14.3° | 180.0° |
| C4 | C3 | C2 | O1 | 176.0° | 0.0° |
| C3 | C4 | H6 | H5 | 120.0° | 120.0° |
| C3 | C4 | H6 | H20 | 120.0° | 120.0° |
| C3 | C4 | H5 | H20 | 120.0° | 119.9° |
| C4 | C3 | H21 | H4 | 108.8° | 120.0° |
| O2 | C6 | C5 | H10 | 119.9° | 119.9° |
| O2 | C6 | C5 | H9 | 119.9° | 120.0° |
| O2 | C6 | C5 | N1 | 113.2° | 65.0° |
| O2 | C6 | C5 | H7 | 6.6° | 55.0° |
| O2 | C6 | C5 | H8 | 127.1° | 174.9° |
| O2 | C6 | H10 | H9 | 120.3° | 120.0° |
| C6 | C5 | N1 | H7 | 119.7° | 120.0° |
| C6 | C5 | N1 | H8 | 119.7° | 120.0° |
| C6 | C5 | N1 | C2 | 81.1° | 90.2° |
| C6 | C5 | N1 | C1 | 102.6° | 90.0° |
| C6 | C5 | H7 | H8 | 120.8° | 120.0° |
| C5 | C6 | H10 | H9 | 120.3° | 120.0° |
| C11 | C12 | O3 | C13 | 73.9° | 5.6° |
| C12 | C11 | C10 | H13 | 180.0° | 180.0° |
| C12 | O3 | C13 | C14 | 40.9° | 113.1° |
| C12 | O3 | C13 | C17 | 140.1° | 67.1° |
| O3 | C12 | C11 | H14 | 0.3° | 0.0° |
| C3 | C2 | N1 | C5 | 3.2° | 179.7° |
| C3 | C2 | N1 | O1 | 169.3° | 180.0° |
| C3 | C2 | N1 | C1 | 179.5° | 0.0° |
| C2 | C3 | C4 | H6 | 180.0° | 60.0° |
| C2 | C3 | C4 | H5 | 60.0° | 60.0° |
| C2 | C3 | C4 | H20 | 60.0° | 179.9° |
| C2 | C3 | H21 | H4 | 108.8° | 120.0° |
| C5 | N1 | C2 | C1 | 176.3° | 179.8° |
| C5 | N1 | C2 | O1 | 172.5° | 0.3° |
| N1 | C5 | H7 | H8 | 120.9° | 120.0° |
| N1 | C5 | C6 | H10 | 126.9° | 175.1° |
| N1 | C5 | C6 | H9 | 6.7° | 55.0° |
| C5 | N1 | C1 | H2 | 180.0° | 90.2° |
| C5 | N1 | C1 | H1 | 60.0° | 29.7° |
| C5 | N1 | C1 | H3 | 60.0° | 149.8° |
| C2 | N1 | C5 | H7 | 159.2° | 29.7° |
| C2 | N1 | C5 | H8 | 38.6° | 149.7° |
| C2 | N1 | C1 | H2 | 3.5° | 90.0° |
| C2 | N1 | C1 | H1 | 123.5° | 150.0° |
| C2 | N1 | C1 | H3 | 116.5° | 30.0° |
| N1 | C2 | C3 | H21 | 137.4° | 60.0° |
| N1 | C2 | C3 | H4 | 108.9° | 60.0° |
| O1 | C2 | N1 | C1 | 11.2° | 180.0° |
| O1 | C2 | C3 | H21 | 52.9° | 120.0° |
| O1 | C2 | C3 | H4 | 60.8° | 120.0° |
| O3 | C13 | C14 | C17 | 179.0° | 179.8° |
| O3 | C13 | C14 | C15 | 179.7° | 179.7° |
| O3 | C13 | C17 | C18 | 0.9° | 0.2° |
| O3 | C13 | C17 | N2 | 179.3° | 179.8° |
| O3 | C13 | C14 | H15 | 0.3° | 0.3° |
| C1 | N1 | C5 | H7 | 17.1° | 150.0° |
| C1 | N1 | C5 | H8 | 137.7° | 30.0° |
| N1 | C1 | H2 | H1 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.7° | 0.0° |
| C14 | C13 | C17 | C18 | 179.9° | 180.0° |
| C14 | C13 | C17 | N2 | 0.3° | 0.0° |
| C13 | C14 | C15 | H16 | 179.4° | 179.9° |
| C15 | C14 | C13 | C17 | 0.7° | 0.0° |
| C14 | C15 | C16 | H16 | 180.0° | 179.9° |
| C14 | C15 | C16 | N2 | 0.2° | 0.0° |
| C14 | C15 | C16 | H17 | 179.8° | 180.0° |
| C13 | C17 | C18 | N2 | 179.8° | 180.0° |
| C13 | C17 | N2 | C16 | 0.1° | 0.0° |
| C13 | C17 | C18 | C19 | 179.7° | 180.0° |
| C13 | C17 | N2 | C21 | 180.0° | 180.0° |
| C17 | C13 | C14 | H15 | 179.3° | 180.0° |
| C13 | C17 | C18 | H18 | 0.3° | 0.0° |
| C15 | C16 | N2 | C17 | 0.2° | 0.0° |
| C15 | C16 | N2 | H17 | 180.0° | 179.9° |
| C15 | C16 | N2 | C21 | 179.9° | 179.9° |
| C16 | C15 | C14 | H15 | 179.4° | 179.9° |
| C18 | C17 | N2 | C16 | 179.7° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C18 | C17 | N2 | C21 | 0.2° | 0.0° |
| C17 | C18 | C19 | C21 | 0.4° | 0.0° |
| C17 | C18 | C19 | C20 | 179.7° | 180.0° |
| C17 | N2 | C16 | C21 | 179.9° | 179.9° |
| N2 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | N2 | C21 | C19 | 0.4° | 0.0° |
| C17 | N2 | C16 | H17 | 179.8° | 179.9° |
| N2 | C17 | C18 | H18 | 179.9° | 180.0° |
| C17 | N2 | C21 | H19 | 179.6° | 179.9° |
| C16 | N2 | C21 | C19 | 179.5° | 180.0° |
| N2 | C16 | C15 | H16 | 179.8° | 180.0° |
| C16 | N2 | C21 | H19 | 0.5° | 0.0° |
| C18 | C19 | C21 | N2 | 0.5° | 0.0° |
| C18 | C19 | C21 | C20 | 179.9° | 180.0° |
| C18 | C19 | C20 | N3 | 177.9° | 82.2° |
| C18 | C19 | C21 | H19 | 179.5° | 179.9° |
| N2 | C21 | C19 | H19 | 180.0° | 180.0° |
| N2 | C21 | C19 | C20 | 179.6° | 180.0° |
| C21 | N2 | C16 | H17 | 0.1° | 0.0° |
| C21 | C19 | C20 | N3 | 2.0° | 97.8° |
| C21 | C19 | C18 | H18 | 179.7° | 180.0° |
| C20 | C19 | C18 | H18 | 0.3° | 0.0° |
| C20 | C19 | C21 | H19 | 0.4° | 0.1° |
| H6 | C4 | H5 | H20 | 120.0° | 120.0° |
| H6 | C4 | C3 | H21 | 56.9° | 180.0° |
| H6 | C4 | C3 | H4 | 56.9° | 60.0° |
| H5 | C4 | C3 | H21 | 63.1° | 59.9° |
| H5 | C4 | C3 | H4 | 176.9° | 179.9° |
| H20 | C4 | C3 | H21 | 176.9° | 60.0° |
| H20 | C4 | C3 | H4 | 63.1° | 60.0° |
| H7 | C5 | C6 | H10 | 113.3° | 65.0° |
| H7 | C5 | C6 | H9 | 126.5° | 175.0° |
| H8 | C5 | C6 | H10 | 7.2° | 55.0° |
| H8 | C5 | C6 | H9 | 113.0° | 65.1° |
| H11 | C8 | C9 | H12 | 0.0° | 0.2° |
| H12 | C9 | C10 | H13 | 0.4° | 0.0° |
| H13 | C10 | C11 | H14 | 0.1° | 0.0° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H15 | C14 | C15 | H16 | 0.6° | 0.0° |
| H16 | C15 | C16 | H17 | 0.2° | 0.1° |
