OVF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | N3 | doub | 1.29Å | 1.30Å | Aromatic |
| N4 | C17 | sing | 1.35Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.36Å | 1.39Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C17 | C22 | sing | 1.41Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C22 | sing | 1.37Å | 1.36Å | Aromatic |
| N2 | C16 | sing | 1.46Å | 1.45Å | |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| O | C15 | doub | 1.21Å | 1.22Å | |
| CL | C13 | sing | 1.74Å | 1.74Å | |
| C15 | N1 | sing | 1.35Å | 1.37Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C5 | sing | 1.40Å | 1.43Å | |
| N1 | C8 | sing | 1.46Å | 1.47Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | N | sing | 1.47Å | 1.45Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N | sing | 1.40Å | 1.38Å | |
| N | C | sing | 1.47Å | 1.46Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C12 | H21 | sing | 1.08Å | 1.08Å | |
| C11 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | N4 | C17 | 108.2° | 110.3° |
| N4 | N3 | N2 | 108.9° | 109.5° |
| N4 | C17 | C18 | 131.5° | 133.1° |
| N4 | C17 | C22 | 108.6° | 107.6° |
| C17 | C18 | C19 | 118.4° | 119.9° |
| C18 | C17 | C22 | 119.9° | 119.3° |
| C17 | C18 | H12 | 120.8° | 120.0° |
| C18 | C19 | C20 | 121.0° | 120.7° |
| C18 | C19 | H11 | 119.5° | 119.6° |
| C19 | C18 | H12 | 120.8° | 120.0° |
| N3 | N2 | C22 | 110.1° | 106.5° |
| N3 | N2 | C16 | 120.0° | 126.8° |
| C17 | C22 | N2 | 104.1° | 106.1° |
| C17 | C22 | C21 | 122.2° | 119.9° |
| C19 | C20 | C21 | 120.9° | 120.4° |
| C19 | C20 | H7 | 119.5° | 119.8° |
| C20 | C19 | H11 | 119.5° | 119.7° |
| C22 | N2 | C16 | 129.4° | 126.8° |
| N2 | C22 | C21 | 133.7° | 134.0° |
| N2 | C16 | C15 | 111.5° | 109.5° |
| N2 | C16 | H9 | 109.0° | 109.5° |
| N2 | C16 | H10 | 108.9° | 109.5° |
| C22 | C21 | C20 | 117.6° | 119.7° |
| C22 | C21 | H8 | 121.2° | 120.2° |
| C21 | C20 | H7 | 119.6° | 119.8° |
| C20 | C21 | H8 | 121.2° | 120.1° |
| C16 | C15 | O | 120.8° | 120.0° |
| C16 | C15 | N1 | 117.1° | 120.0° |
| C15 | C16 | H9 | 109.0° | 109.4° |
| C15 | C16 | H10 | 109.0° | 109.4° |
| O | C15 | N1 | 122.1° | 120.0° |
| CL | C13 | C12 | 119.1° | 120.0° |
| CL | C13 | C14 | 119.2° | 120.0° |
| C15 | N1 | C5 | 124.1° | 120.0° |
| C15 | N1 | C8 | 118.6° | 120.0° |
| C12 | C13 | C14 | 121.7° | 119.9° |
| C13 | C12 | C11 | 118.8° | 120.0° |
| C13 | C12 | H21 | 120.6° | 120.0° |
| C13 | C14 | C9 | 119.6° | 120.0° |
| C13 | C14 | H20 | 120.2° | 120.0° |
| C12 | C11 | C10 | 120.2° | 120.0° |
| C11 | C12 | H21 | 120.6° | 120.0° |
| C12 | C11 | H22 | 119.9° | 120.0° |
| C14 | C9 | C8 | 120.7° | 120.0° |
| C14 | C9 | C10 | 118.7° | 120.0° |
| C9 | C14 | H20 | 120.2° | 120.0° |
| C5 | N1 | C8 | 117.3° | 120.0° |
| N1 | C5 | C6 | 119.9° | 120.0° |
| N1 | C5 | C4 | 120.6° | 120.0° |
| N1 | C8 | C9 | 113.7° | 109.5° |
| N1 | C8 | H4 | 108.4° | 109.5° |
| N1 | C8 | H5 | 108.4° | 109.4° |
| C5 | C6 | C7 | 120.3° | 120.1° |
| C6 | C5 | C4 | 119.5° | 120.0° |
| C5 | C6 | H2 | 119.9° | 119.9° |
| C6 | C7 | C2 | 121.0° | 120.0° |
| C7 | C6 | H2 | 119.8° | 120.0° |
| C6 | C7 | H3 | 119.5° | 120.0° |
| C11 | C10 | C9 | 121.0° | 120.0° |
| C11 | C10 | H6 | 119.5° | 120.0° |
| C10 | C11 | H22 | 119.9° | 120.0° |
| C8 | C9 | C10 | 120.3° | 120.0° |
| C9 | C8 | H4 | 108.4° | 109.5° |
| C9 | C8 | H5 | 108.4° | 109.4° |
| C9 | C10 | H6 | 119.5° | 120.0° |
| C5 | C4 | C3 | 120.3° | 120.0° |
| C5 | C4 | H1 | 119.8° | 120.0° |
| C7 | C2 | C3 | 118.0° | 120.0° |
| C7 | C2 | N | 120.8° | 120.0° |
| C2 | C7 | H3 | 119.5° | 120.0° |
| C4 | C3 | C2 | 120.8° | 120.0° |
| C3 | C4 | H1 | 119.9° | 120.0° |
| C4 | C3 | H13 | 119.6° | 119.9° |
| C1 | N | C2 | 120.6° | 120.0° |
| C1 | N | C | 114.7° | 120.0° |
| N | C1 | H14 | 109.5° | 109.4° |
| N | C1 | H15 | 109.5° | 109.5° |
| N | C1 | H16 | 109.4° | 109.5° |
| C3 | C2 | N | 121.2° | 120.0° |
| C2 | C3 | H13 | 119.6° | 120.1° |
| C2 | N | C | 121.5° | 120.0° |
| N | C | H17 | 109.5° | 109.5° |
| N | C | H18 | 109.5° | 109.4° |
| N | C | H19 | 109.4° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.4° |
| H17 | C | H19 | 109.5° | 109.5° |
| H18 | C | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | N4 | C17 | C18 | 179.9° | 180.0° |
| N3 | N4 | C17 | C22 | 0.2° | 0.0° |
| N4 | N3 | N2 | C22 | 1.8° | 0.1° |
| N4 | N3 | N2 | C16 | 171.1° | 180.0° |
| N4 | C17 | C18 | C22 | 179.9° | 179.9° |
| N4 | C17 | C18 | C19 | 178.8° | 180.0° |
| C17 | N4 | N3 | N2 | 0.9° | 0.0° |
| N4 | C17 | C22 | N2 | 1.3° | 0.1° |
| N4 | C17 | C22 | C21 | 178.8° | 179.9° |
| N4 | C17 | C18 | H12 | 1.2° | 0.1° |
| C17 | C18 | C19 | H12 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.3° | 0.0° |
| C18 | C17 | C22 | N2 | 178.8° | 180.0° |
| C18 | C17 | C22 | C21 | 1.1° | 0.1° |
| C17 | C18 | C19 | H11 | 179.7° | 179.9° |
| C19 | C18 | C17 | C22 | 1.1° | 0.1° |
| C18 | C19 | C20 | H11 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.4° | 0.0° |
| C18 | C19 | C20 | H7 | 179.6° | 179.9° |
| N3 | N2 | C22 | C17 | 1.8° | 0.1° |
| N3 | N2 | C22 | C16 | 172.1° | 179.9° |
| N3 | N2 | C22 | C21 | 178.2° | 179.9° |
| N3 | N2 | C16 | C15 | 102.1° | 90.0° |
| N3 | N2 | C16 | H9 | 137.6° | 29.9° |
| N3 | N2 | C16 | H10 | 18.2° | 150.0° |
| C17 | C22 | N2 | C21 | 179.9° | 179.8° |
| C17 | C22 | N2 | C16 | 170.2° | 180.0° |
| C17 | C22 | C21 | C20 | 0.3° | 0.1° |
| C17 | C22 | C21 | H8 | 179.6° | 179.9° |
| C22 | C17 | C18 | H12 | 178.9° | 180.0° |
| C19 | C20 | C21 | C22 | 0.4° | 0.0° |
| C19 | C20 | C21 | H7 | 180.0° | 180.0° |
| C19 | C20 | C21 | H8 | 179.6° | 180.0° |
| C20 | C19 | C18 | H12 | 179.7° | 179.9° |
| N2 | C22 | C21 | C20 | 179.6° | 179.9° |
| C22 | N2 | C16 | C15 | 69.3° | 90.0° |
| N2 | C22 | C21 | H8 | 0.4° | 0.1° |
| C22 | N2 | C16 | H9 | 51.0° | 150.1° |
| C22 | N2 | C16 | H10 | 170.4° | 30.0° |
| C16 | N2 | C22 | C21 | 9.7° | 0.2° |
| N2 | C16 | C15 | H9 | 120.3° | 120.0° |
| N2 | C16 | C15 | H10 | 120.3° | 120.0° |
| N2 | C16 | C15 | O | 23.6° | 4.8° |
| N2 | C16 | C15 | N1 | 155.6° | 175.2° |
| N2 | C16 | H9 | H10 | 119.1° | 120.1° |
| C22 | C21 | C20 | H8 | 180.0° | 180.0° |
| C22 | C21 | C20 | H7 | 179.6° | 179.9° |
| C21 | C20 | C19 | H11 | 179.6° | 180.0° |
| C16 | C15 | O | N1 | 179.2° | 180.0° |
| C16 | C15 | N1 | C5 | 8.9° | 175.1° |
| C16 | C15 | N1 | C8 | 171.5° | 4.6° |
| C15 | C16 | H9 | H10 | 119.1° | 119.9° |
| O | C15 | N1 | C5 | 171.8° | 4.9° |
| O | C15 | N1 | C8 | 7.7° | 175.4° |
| O | C15 | C16 | H9 | 144.0° | 124.8° |
| O | C15 | C16 | H10 | 96.6° | 115.2° |
| CL | C13 | C12 | C14 | 178.6° | 179.8° |
| CL | C13 | C12 | C11 | 176.2° | 180.0° |
| CL | C13 | C14 | C9 | 177.9° | 180.0° |
| CL | C13 | C14 | H20 | 2.1° | 0.1° |
| CL | C13 | C12 | H21 | 3.8° | 0.3° |
| C15 | N1 | C5 | C8 | 179.6° | 179.7° |
| C15 | N1 | C5 | C6 | 73.1° | 172.2° |
| C15 | N1 | C8 | C9 | 84.7° | 95.0° |
| C15 | N1 | C5 | C4 | 106.7° | 7.8° |
| C15 | N1 | C8 | H4 | 36.0° | 144.9° |
| C15 | N1 | C8 | H5 | 154.7° | 25.0° |
| N1 | C15 | C16 | H9 | 35.3° | 55.2° |
| N1 | C15 | C16 | H10 | 84.1° | 64.8° |
| C13 | C12 | C11 | H21 | 180.0° | 179.7° |
| C12 | C13 | C14 | C9 | 0.7° | 0.2° |
| C13 | C12 | C11 | C10 | 1.4° | 0.1° |
| C12 | C13 | C14 | H20 | 179.2° | 179.7° |
| C13 | C12 | C11 | H22 | 178.6° | 180.0° |
| C14 | C13 | C12 | C11 | 2.5° | 0.3° |
| C13 | C14 | C9 | H20 | 180.0° | 179.9° |
| C13 | C14 | C9 | C8 | 173.0° | 180.0° |
| C13 | C14 | C9 | C10 | 2.0° | 0.1° |
| C14 | C13 | C12 | H21 | 177.5° | 180.0° |
| C12 | C11 | C10 | H22 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 1.4° | 0.2° |
| C12 | C11 | C10 | H6 | 178.6° | 180.0° |
| C14 | C9 | C8 | N1 | 113.2° | 95.2° |
| C14 | C9 | C10 | C11 | 3.1° | 0.3° |
| C14 | C9 | C8 | C10 | 174.9° | 179.9° |
| C14 | C9 | C8 | H4 | 7.4° | 144.8° |
| C14 | C9 | C8 | H5 | 126.2° | 24.8° |
| C14 | C9 | C10 | H6 | 176.9° | 180.0° |
| N1 | C5 | C6 | C4 | 179.7° | 180.0° |
| N1 | C5 | C6 | C7 | 178.9° | 180.0° |
| C5 | N1 | C8 | C9 | 94.9° | 85.3° |
| N1 | C5 | C4 | C3 | 179.2° | 180.0° |
| N1 | C5 | C4 | H1 | 0.8° | 0.3° |
| N1 | C5 | C6 | H2 | 1.1° | 0.0° |
| C5 | N1 | C8 | H4 | 144.5° | 34.8° |
| C5 | N1 | C8 | H5 | 25.7° | 154.8° |
| C8 | N1 | C5 | C6 | 106.5° | 7.6° |
| N1 | C8 | C9 | H4 | 120.6° | 120.1° |
| N1 | C8 | C9 | H5 | 120.6° | 120.0° |
| N1 | C8 | C9 | C10 | 61.7° | 84.9° |
| C8 | N1 | C5 | C4 | 73.8° | 172.5° |
| N1 | C8 | H4 | H5 | 118.1° | 120.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.4° | 0.0° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C6 | C5 | C4 | H1 | 179.4° | 179.8° |
| C5 | C6 | C7 | H3 | 179.6° | 179.9° |
| C7 | C6 | C5 | C4 | 0.9° | 0.0° |
| C6 | C7 | C2 | H3 | 180.0° | 179.9° |
| C6 | C7 | C2 | C3 | 0.4° | 0.0° |
| C6 | C7 | C2 | N | 179.3° | 179.9° |
| C11 | C10 | C9 | C8 | 171.9° | 179.8° |
| C11 | C10 | C9 | H6 | 180.0° | 179.7° |
| C10 | C11 | C12 | H21 | 178.6° | 179.8° |
| C9 | C8 | H4 | H5 | 118.1° | 120.0° |
| C8 | C9 | C10 | H6 | 8.1° | 0.0° |
| C8 | C9 | C14 | H20 | 7.0° | 0.1° |
| C10 | C9 | C8 | H4 | 177.7° | 35.2° |
| C10 | C9 | C8 | H5 | 58.9° | 155.2° |
| C10 | C9 | C14 | H20 | 178.0° | 180.0° |
| C9 | C10 | C11 | H22 | 178.6° | 179.7° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C6 | H2 | 179.1° | 180.0° |
| C5 | C4 | C3 | H13 | 179.8° | 179.7° |
| C7 | C2 | C3 | C4 | 0.7° | 0.0° |
| C7 | C2 | N | C1 | 20.2° | 180.0° |
| C7 | C2 | C3 | N | 179.7° | 180.0° |
| C7 | C2 | N | C | 179.0° | 0.0° |
| C2 | C7 | C6 | H2 | 179.6° | 180.0° |
| C7 | C2 | C3 | H13 | 179.3° | 179.7° |
| C4 | C3 | C2 | H13 | 180.0° | 179.7° |
| C4 | C3 | C2 | N | 179.0° | 180.0° |
| C1 | N | C2 | C3 | 159.5° | 0.1° |
| C1 | N | C2 | C | 158.7° | 179.9° |
| N | C1 | H14 | H15 | 120.0° | 120.0° |
| N | C1 | H14 | H16 | 120.0° | 120.0° |
| N | C1 | H15 | H16 | 120.0° | 120.0° |
| C1 | N | C | H17 | 180.0° | 119.9° |
| C1 | N | C | H18 | 60.0° | 0.0° |
| C1 | N | C | H19 | 60.0° | 120.0° |
| C3 | C2 | N | C | 0.7° | 180.0° |
| C2 | C3 | C4 | H1 | 179.8° | 179.8° |
| C3 | C2 | C7 | H3 | 179.6° | 179.9° |
| N | C2 | C7 | H3 | 0.7° | 0.1° |
| N | C2 | C3 | H13 | 1.0° | 0.4° |
| C2 | N | C1 | H14 | 180.0° | 90.0° |
| C2 | N | C1 | H15 | 60.0° | 150.0° |
| C2 | N | C1 | H16 | 60.0° | 30.0° |
| C2 | N | C | H17 | 20.1° | 60.0° |
| C2 | N | C | H18 | 99.9° | 180.0° |
| C2 | N | C | H19 | 140.1° | 60.1° |
| C | N | C1 | H14 | 19.9° | 90.0° |
| C | N | C1 | H15 | 100.1° | 30.0° |
| C | N | C1 | H16 | 139.9° | 150.0° |
| N | C | H17 | H18 | 120.0° | 120.0° |
| N | C | H17 | H19 | 120.0° | 120.1° |
| N | C | H18 | H19 | 120.0° | 120.0° |
| H1 | C4 | C3 | H13 | 0.2° | 0.1° |
| H2 | C6 | C7 | H3 | 0.4° | 0.1° |
| H6 | C10 | C11 | H22 | 1.4° | 0.0° |
| H7 | C20 | C21 | H8 | 0.4° | 0.1° |
| H7 | C20 | C19 | H11 | 0.5° | 0.0° |
| H11 | C19 | C18 | H12 | 0.3° | 0.1° |
| H14 | C1 | H15 | H16 | 120.0° | 120.0° |
| H17 | C | H18 | H19 | 120.0° | 120.0° |
| H21 | C12 | C11 | H22 | 1.4° | 0.3° |
