0VL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C20 | doub | 1.32Å | 1.36Å | Aromatic |
| N5 | C19 | sing | 1.32Å | 1.35Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C17 | doub | 1.39Å | 1.36Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.54Å | |
| C16 | C15 | sing | 1.53Å | 1.55Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C15 | N4 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | sing | 1.53Å | 1.57Å | |
| C2 | N1 | sing | 1.46Å | 1.49Å | |
| C2 | C12 | sing | 1.51Å | 1.56Å | |
| N4 | C14 | sing | 1.35Å | 1.47Å | |
| N1 | C4 | sing | 1.35Å | 1.48Å | |
| N3 | C12 | doub | 1.30Å | 1.35Å | |
| N3 | C13 | sing | 1.35Å | 1.32Å | |
| O2 | C4 | doub | 1.22Å | 1.16Å | |
| C12 | N2 | sing | 1.35Å | 1.37Å | |
| C4 | O1 | sing | 1.35Å | 1.42Å | |
| C14 | C13 | sing | 1.48Å | 1.57Å | |
| C14 | O3 | doub | 1.21Å | 1.18Å | |
| C13 | C22 | doub | 1.39Å | 1.38Å | |
| C5 | O1 | sing | 1.45Å | 1.44Å | |
| C5 | C6 | sing | 1.51Å | 1.59Å | |
| N2 | C23 | sing | 1.35Å | 1.32Å | |
| C7 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.47Å | 1.34Å | |
| C22 | O4 | sing | 1.36Å | 1.44Å | |
| C23 | O5 | doub | 1.22Å | 1.19Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | H21 | sing | 1.09Å | 1.10Å | |
| C5 | H22 | sing | 1.09Å | 1.10Å | |
| N1 | H23 | sing | 0.97Å | 1.00Å | |
| N4 | H24 | sing | 0.97Å | 1.00Å | |
| O4 | H25 | sing | 0.97Å | 0.95Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | N5 | C19 | 120.4° | 121.7° |
| N5 | C20 | C21 | 120.5° | 120.8° |
| N5 | C20 | H15 | 119.7° | 119.6° |
| N5 | C19 | C18 | 119.6° | 120.8° |
| N5 | C19 | H14 | 120.2° | 119.6° |
| C20 | C21 | C17 | 118.8° | 119.1° |
| C21 | C20 | H15 | 119.7° | 119.6° |
| C20 | C21 | H16 | 120.6° | 120.4° |
| C19 | C18 | C17 | 119.9° | 119.1° |
| C19 | C18 | H13 | 120.0° | 120.4° |
| C18 | C19 | H14 | 120.2° | 119.6° |
| C21 | C17 | C18 | 120.7° | 118.5° |
| C21 | C17 | C16 | 120.5° | 120.8° |
| C17 | C21 | H16 | 120.6° | 120.5° |
| C18 | C17 | C16 | 118.8° | 120.8° |
| C17 | C18 | H13 | 120.1° | 120.5° |
| C17 | C16 | C15 | 101.6° | 109.5° |
| C17 | C16 | H19 | 111.4° | 109.5° |
| C17 | C16 | H20 | 111.4° | 109.5° |
| C16 | C15 | N4 | 110.9° | 109.5° |
| C16 | C15 | H11 | 109.1° | 109.5° |
| C16 | C15 | H12 | 109.1° | 109.5° |
| C15 | C16 | H19 | 111.4° | 109.4° |
| C15 | C16 | H20 | 111.4° | 109.5° |
| C3 | C2 | C1 | 111.3° | 109.5° |
| C3 | C2 | N1 | 109.8° | 109.5° |
| C3 | C2 | C12 | 109.7° | 109.4° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C15 | N4 | C14 | 123.4° | 120.0° |
| N4 | C15 | H11 | 109.1° | 109.5° |
| N4 | C15 | H12 | 109.1° | 109.5° |
| C15 | N4 | H24 | 118.3° | 120.0° |
| C1 | C2 | N1 | 108.8° | 109.5° |
| C1 | C2 | C12 | 108.0° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| N1 | C2 | C12 | 109.1° | 109.5° |
| C2 | N1 | C4 | 119.9° | 120.0° |
| C2 | N1 | H23 | 120.1° | 120.0° |
| C2 | C12 | N3 | 121.6° | 118.7° |
| C2 | C12 | N2 | 117.6° | 118.8° |
| N4 | C14 | C13 | 126.5° | 119.9° |
| N4 | C14 | O3 | 116.1° | 120.0° |
| C14 | N4 | H24 | 118.3° | 120.1° |
| N1 | C4 | O2 | 119.4° | 120.0° |
| N1 | C4 | O1 | 120.6° | 120.0° |
| C4 | N1 | H23 | 120.0° | 119.9° |
| C12 | N3 | C13 | 119.7° | 122.2° |
| N3 | C12 | N2 | 120.9° | 122.6° |
| N3 | C13 | C14 | 124.8° | 120.3° |
| N3 | C13 | C22 | 119.1° | 119.5° |
| O2 | C4 | O1 | 120.0° | 120.0° |
| C12 | N2 | C23 | 119.4° | 120.2° |
| C12 | N2 | H17 | 120.3° | 119.9° |
| C4 | O1 | C5 | 115.2° | 117.0° |
| C13 | C14 | O3 | 117.4° | 120.0° |
| C14 | C13 | C22 | 116.1° | 120.2° |
| C13 | C22 | C23 | 120.8° | 117.8° |
| C13 | C22 | O4 | 119.6° | 121.1° |
| O1 | C5 | C6 | 109.7° | 109.5° |
| O1 | C5 | H21 | 109.4° | 109.5° |
| O1 | C5 | H22 | 109.4° | 109.5° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C5 | C6 | C11 | 120.4° | 120.0° |
| C6 | C5 | H21 | 109.4° | 109.5° |
| C6 | C5 | H22 | 109.4° | 109.4° |
| N2 | C23 | C22 | 120.2° | 117.9° |
| N2 | C23 | O5 | 119.9° | 121.1° |
| C23 | N2 | H17 | 120.3° | 119.9° |
| C6 | C7 | C8 | 120.2° | 120.0° |
| C7 | C6 | C11 | 119.5° | 120.0° |
| C6 | C7 | H7 | 119.9° | 120.0° |
| C7 | C8 | C9 | 120.1° | 120.0° |
| C8 | C7 | H7 | 119.9° | 120.0° |
| C7 | C8 | H8 | 120.0° | 120.0° |
| C6 | C11 | C10 | 120.5° | 120.0° |
| C6 | C11 | H18 | 119.7° | 120.0° |
| C23 | C22 | O4 | 119.6° | 121.1° |
| C22 | C23 | O5 | 120.0° | 121.1° |
| C22 | O4 | H25 | 109.5° | 114.0° |
| C8 | C9 | C10 | 119.8° | 120.0° |
| C9 | C8 | H8 | 119.9° | 120.0° |
| C8 | C9 | H9 | 120.1° | 120.0° |
| C11 | C10 | C9 | 119.9° | 120.0° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | H18 | 119.8° | 120.0° |
| C10 | C9 | H9 | 120.1° | 120.0° |
| C9 | C10 | H10 | 120.1° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| H4 | C3 | H6 | 109.4° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.4° |
| H21 | C5 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C20 | C21 | H15 | 180.0° | 180.0° |
| C20 | N5 | C19 | C18 | 0.0° | 0.0° |
| N5 | C20 | C21 | C17 | 0.9° | 0.0° |
| C20 | N5 | C19 | H14 | 180.0° | 180.0° |
| N5 | C20 | C21 | H16 | 179.1° | 180.0° |
| C19 | N5 | C20 | C21 | 0.2° | 0.0° |
| N5 | C19 | C18 | H14 | 180.0° | 180.0° |
| N5 | C19 | C18 | C17 | 0.4° | 0.0° |
| N5 | C19 | C18 | H13 | 179.6° | 180.0° |
| C19 | N5 | C20 | H15 | 179.8° | 180.0° |
| C20 | C21 | C17 | H16 | 180.0° | 180.0° |
| C20 | C21 | C17 | C18 | 1.4° | 0.0° |
| C20 | C21 | C17 | C16 | 179.4° | 179.9° |
| C19 | C18 | C17 | C21 | 1.1° | 0.0° |
| C19 | C18 | C17 | H13 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 179.2° | 180.0° |
| C21 | C17 | C18 | C16 | 178.0° | 179.9° |
| C21 | C17 | C16 | C15 | 117.9° | 90.0° |
| C21 | C17 | C18 | H13 | 178.9° | 180.0° |
| C17 | C21 | C20 | H15 | 179.1° | 180.0° |
| C21 | C17 | C16 | H19 | 123.4° | 150.0° |
| C21 | C17 | C16 | H20 | 0.8° | 30.0° |
| C18 | C17 | C16 | C15 | 60.2° | 90.0° |
| C17 | C18 | C19 | H14 | 179.6° | 180.0° |
| C18 | C17 | C21 | H16 | 178.6° | 180.0° |
| C18 | C17 | C16 | H19 | 58.6° | 30.0° |
| C18 | C17 | C16 | H20 | 178.9° | 150.0° |
| C17 | C16 | C15 | H19 | 118.7° | 120.0° |
| C17 | C16 | C15 | H20 | 118.8° | 120.0° |
| C17 | C16 | C15 | N4 | 170.7° | 180.0° |
| C17 | C16 | C15 | H11 | 50.5° | 60.0° |
| C17 | C16 | C15 | H12 | 69.1° | 60.0° |
| C16 | C17 | C18 | H13 | 0.9° | 0.1° |
| C16 | C17 | C21 | H16 | 0.6° | 0.0° |
| C17 | C16 | H19 | H20 | 123.7° | 120.0° |
| C16 | C15 | N4 | H11 | 120.2° | 120.0° |
| C16 | C15 | N4 | H12 | 120.2° | 120.0° |
| C16 | C15 | N4 | C14 | 121.8° | 180.0° |
| C16 | C15 | H11 | H12 | 119.4° | 120.0° |
| C15 | C16 | H19 | H20 | 123.6° | 120.0° |
| C16 | C15 | N4 | H24 | 58.1° | 0.0° |
| C3 | C2 | C1 | N1 | 121.2° | 120.0° |
| C3 | C2 | C1 | C12 | 120.5° | 120.0° |
| C3 | C2 | N1 | C12 | 120.3° | 120.0° |
| C3 | C2 | N1 | C4 | 59.2° | 60.0° |
| C3 | C2 | C12 | N3 | 6.8° | 120.6° |
| C3 | C2 | C12 | N2 | 172.8° | 60.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | C2 | N1 | H23 | 120.8° | 120.0° |
| C15 | N4 | C14 | H24 | 180.0° | 180.0° |
| C15 | N4 | C14 | C13 | 0.6° | 180.0° |
| C15 | N4 | C14 | O3 | 179.3° | 0.0° |
| N4 | C15 | H11 | H12 | 119.3° | 120.0° |
| N4 | C15 | C16 | H19 | 70.6° | 60.0° |
| N4 | C15 | C16 | H20 | 51.9° | 60.0° |
| C1 | C2 | N1 | C12 | 117.6° | 120.1° |
| C1 | C2 | N1 | C4 | 178.7° | 60.0° |
| C1 | C2 | C12 | N3 | 114.7° | 0.6° |
| C1 | C2 | C12 | N2 | 65.7° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 180.0° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C1 | C2 | N1 | H23 | 1.3° | 120.0° |
| C2 | N1 | C4 | H23 | 180.0° | 180.0° |
| N1 | C2 | C12 | N3 | 127.2° | 119.4° |
| C2 | N1 | C4 | O2 | 121.0° | 0.1° |
| N1 | C2 | C12 | N2 | 52.4° | 59.9° |
| C2 | N1 | C4 | O1 | 59.1° | 180.0° |
| N1 | C2 | C1 | H1 | 58.9° | 60.0° |
| N1 | C2 | C1 | H2 | 178.8° | 180.0° |
| N1 | C2 | C1 | H3 | 61.2° | 60.0° |
| N1 | C2 | C3 | H4 | 59.4° | 180.0° |
| N1 | C2 | C3 | H5 | 60.6° | 60.0° |
| N1 | C2 | C3 | H6 | 179.4° | 60.0° |
| C12 | C2 | N1 | C4 | 61.1° | 180.0° |
| C2 | C12 | N3 | N2 | 179.6° | 179.3° |
| C2 | C12 | N3 | C13 | 179.8° | 179.7° |
| C2 | C12 | N2 | C23 | 180.0° | 180.0° |
| C12 | C2 | C1 | H1 | 59.5° | 60.1° |
| C12 | C2 | C1 | H2 | 60.5° | 60.0° |
| C12 | C2 | C1 | H3 | 179.5° | 179.9° |
| C12 | C2 | C3 | H4 | 60.5° | 60.0° |
| C12 | C2 | C3 | H5 | 179.5° | 60.0° |
| C12 | C2 | C3 | H6 | 59.5° | 180.0° |
| C12 | C2 | N1 | H23 | 118.9° | 0.0° |
| C2 | C12 | N2 | H17 | 0.0° | 0.7° |
| N4 | C14 | C13 | N3 | 2.4° | 0.1° |
| N4 | C14 | C13 | O3 | 178.7° | 180.0° |
| N4 | C14 | C13 | C22 | 177.5° | 180.0° |
| C14 | N4 | C15 | H11 | 1.6° | 60.0° |
| C14 | N4 | C15 | H12 | 118.0° | 60.0° |
| N1 | C4 | O2 | O1 | 179.9° | 179.9° |
| N1 | C4 | O1 | C5 | 116.3° | 180.0° |
| C12 | N3 | C13 | C14 | 179.8° | 179.4° |
| C12 | N3 | C13 | C22 | 0.1° | 0.6° |
| N3 | C12 | N2 | C23 | 0.4° | 0.6° |
| N3 | C12 | N2 | H17 | 179.6° | 180.0° |
| C13 | N3 | C12 | N2 | 0.3° | 1.0° |
| N3 | C13 | C14 | C22 | 179.9° | 179.9° |
| N3 | C13 | C14 | O3 | 178.9° | 180.0° |
| N3 | C13 | C22 | C23 | 0.3° | 0.0° |
| N3 | C13 | C22 | O4 | 179.9° | 179.7° |
| O2 | C4 | O1 | C5 | 63.7° | 0.1° |
| O2 | C4 | N1 | H23 | 59.0° | 179.9° |
| C12 | N2 | C23 | H17 | 180.0° | 179.3° |
| C12 | N2 | C23 | C22 | 0.1° | 0.0° |
| C12 | N2 | C23 | O5 | 179.3° | 179.9° |
| C4 | O1 | C5 | C6 | 164.7° | 179.9° |
| C4 | O1 | C5 | H21 | 75.3° | 60.0° |
| C4 | O1 | C5 | H22 | 44.7° | 60.0° |
| O1 | C4 | N1 | H23 | 120.9° | 0.0° |
| C14 | C13 | C22 | C23 | 179.6° | 179.9° |
| C14 | C13 | C22 | O4 | 0.2° | 0.2° |
| C13 | C14 | N4 | H24 | 179.4° | 0.0° |
| O3 | C14 | C13 | C22 | 1.2° | 0.0° |
| O3 | C14 | N4 | H24 | 0.7° | 180.0° |
| C13 | C22 | C23 | N2 | 0.2° | 0.3° |
| C13 | C22 | C23 | O4 | 179.8° | 179.7° |
| C13 | C22 | C23 | O5 | 179.7° | 179.8° |
| C13 | C22 | O4 | H25 | 0.4° | 179.7° |
| O1 | C5 | C6 | H21 | 120.0° | 120.0° |
| O1 | C5 | C6 | H22 | 120.0° | 120.0° |
| O1 | C5 | C6 | C7 | 161.6° | 89.7° |
| O1 | C5 | C6 | C11 | 18.3° | 90.0° |
| O1 | C5 | H21 | H22 | 119.9° | 120.0° |
| C5 | C6 | C7 | C11 | 179.9° | 179.7° |
| C5 | C6 | C7 | C8 | 180.0° | 179.7° |
| C5 | C6 | C11 | C10 | 180.0° | 179.7° |
| C5 | C6 | C7 | H7 | 0.0° | 0.3° |
| C5 | C6 | C11 | H18 | 0.1° | 0.3° |
| C6 | C5 | H21 | H22 | 119.9° | 120.0° |
| N2 | C23 | C22 | O5 | 179.5° | 180.0° |
| N2 | C23 | C22 | O4 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C7 | C6 | C11 | C10 | 0.0° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C7 | C6 | C11 | H18 | 180.0° | 180.0° |
| C7 | C6 | C5 | H21 | 78.3° | 30.3° |
| C7 | C6 | C5 | H22 | 41.6° | 150.3° |
| C8 | C7 | C6 | C11 | 0.0° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C6 | C11 | C10 | H18 | 180.0° | 180.0° |
| C6 | C11 | C10 | C9 | 0.0° | 0.0° |
| C11 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C11 | C10 | H10 | 180.0° | 180.0° |
| C11 | C6 | C5 | H21 | 101.7° | 150.0° |
| C11 | C6 | C5 | H22 | 138.3° | 30.0° |
| C23 | C22 | O4 | H25 | 179.9° | 0.1° |
| C22 | C23 | N2 | H17 | 179.9° | 179.3° |
| O4 | C22 | C23 | O5 | 0.5° | 0.1° |
| O5 | C23 | N2 | H17 | 0.7° | 0.6° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | H18 | 180.0° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | H5 | H6 | 119.9° | 119.9° |
| H7 | C7 | C8 | H8 | 0.0° | 0.1° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| H9 | C9 | C10 | H10 | 0.0° | 0.1° |
| H10 | C10 | C11 | H18 | 0.0° | 0.0° |
| H11 | C15 | C16 | H19 | 169.2° | 60.0° |
| H11 | C15 | C16 | H20 | 68.2° | 180.0° |
| H11 | C15 | N4 | H24 | 178.3° | 120.0° |
| H12 | C15 | C16 | H19 | 49.6° | 179.9° |
| H12 | C15 | C16 | H20 | 172.1° | 60.0° |
| H12 | C15 | N4 | H24 | 62.1° | 120.0° |
| H13 | C18 | C19 | H14 | 0.4° | 0.0° |
| H15 | C20 | C21 | H16 | 0.9° | 0.0° |
