13V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | O3 | sing | 1.43Å | 1.41Å | |
| O3 | C19 | sing | 1.43Å | 1.43Å | |
| C19 | C18 | sing | 1.53Å | 1.55Å | |
| C18 | O2 | sing | 1.43Å | 1.41Å | |
| N1 | C10 | sing | 1.36Å | 1.33Å | Aromatic |
| N1 | C9 | sing | 1.38Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| O2 | C17 | sing | 1.36Å | 1.41Å | |
| C11 | C12 | sing | 1.47Å | 1.40Å | Aromatic |
| C11 | C14 | sing | 1.48Å | 1.53Å | |
| C7 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | C14 | doub | 1.40Å | 1.45Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C16 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.43Å | 1.39Å | |
| N2 | C15 | doub | 1.32Å | 1.32Å | Aromatic |
| N4 | C15 | sing | 1.32Å | 1.31Å | Aromatic |
| C5 | C4 | trip | 1.17Å | 1.22Å | |
| C15 | N3 | sing | 1.39Å | 1.34Å | |
| O1 | C1 | sing | 1.43Å | 1.38Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C4 | C1 | sing | 1.47Å | 1.49Å | |
| C1 | C3 | sing | 1.53Å | 1.48Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| O1 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | O3 | C19 | 121.1° | 114.0° |
| O3 | C20 | H8 | 109.5° | 109.5° |
| O3 | C20 | H9 | 109.5° | 109.5° |
| O3 | C20 | H10 | 109.5° | 109.5° |
| O3 | C19 | C18 | 117.2° | 109.5° |
| O3 | C19 | H6 | 107.5° | 109.4° |
| O3 | C19 | H7 | 107.5° | 109.4° |
| C19 | C18 | O2 | 109.2° | 109.5° |
| C19 | C18 | H4 | 109.5° | 109.5° |
| C19 | C18 | H5 | 109.5° | 109.5° |
| C18 | C19 | H6 | 107.5° | 109.5° |
| C18 | C19 | H7 | 107.5° | 109.5° |
| C18 | O2 | C17 | 131.0° | 117.0° |
| O2 | C18 | H4 | 109.6° | 109.4° |
| O2 | C18 | H5 | 109.5° | 109.4° |
| C10 | N1 | C9 | 111.2° | 110.3° |
| N1 | C10 | C11 | 109.4° | 109.8° |
| N1 | C10 | H11 | 125.3° | 125.1° |
| C10 | N1 | H12 | 124.4° | 124.9° |
| N1 | C9 | C8 | 130.0° | 133.0° |
| N1 | C9 | C12 | 105.6° | 107.4° |
| C9 | N1 | H12 | 124.4° | 124.9° |
| C10 | C11 | C12 | 105.6° | 106.7° |
| C10 | C11 | C14 | 125.8° | 126.7° |
| C11 | C10 | H11 | 125.3° | 125.1° |
| C9 | C8 | C7 | 118.1° | 120.2° |
| C8 | C9 | C12 | 124.4° | 119.6° |
| C9 | C8 | H13 | 121.0° | 119.9° |
| C8 | C7 | C6 | 119.5° | 120.6° |
| C7 | C8 | H13 | 121.0° | 119.9° |
| C8 | C7 | H14 | 120.2° | 119.6° |
| C9 | C12 | C11 | 108.2° | 106.0° |
| C9 | C12 | C13 | 115.5° | 120.1° |
| O2 | C17 | C14 | 120.0° | 120.9° |
| O2 | C17 | C16 | 124.2° | 120.8° |
| C12 | C11 | C14 | 128.4° | 126.7° |
| C11 | C12 | C13 | 136.3° | 134.0° |
| C11 | C14 | C17 | 121.3° | 120.5° |
| C11 | C14 | N2 | 118.9° | 120.6° |
| C7 | C6 | C13 | 122.0° | 120.1° |
| C7 | C6 | C5 | 121.0° | 119.9° |
| C6 | C7 | H14 | 120.2° | 119.7° |
| C14 | C17 | C16 | 115.7° | 118.3° |
| C17 | C14 | N2 | 119.7° | 118.9° |
| C17 | C16 | N4 | 122.1° | 119.2° |
| C17 | C16 | H3 | 118.9° | 120.4° |
| C12 | C13 | C6 | 120.5° | 119.4° |
| C12 | C13 | H15 | 119.7° | 120.2° |
| C14 | N2 | C15 | 117.9° | 120.7° |
| C16 | N4 | C15 | 117.4° | 121.1° |
| N4 | C16 | H3 | 119.0° | 120.4° |
| C13 | C6 | C5 | 117.0° | 120.0° |
| C6 | C13 | H15 | 119.8° | 120.4° |
| C6 | C5 | C4 | 178.5° | 180.0° |
| N2 | C15 | N4 | 127.2° | 121.8° |
| N2 | C15 | N3 | 116.1° | 119.1° |
| N4 | C15 | N3 | 116.6° | 119.1° |
| C5 | C4 | C1 | 178.4° | 180.0° |
| C15 | N3 | H1 | 109.5° | 120.0° |
| C15 | N3 | H2 | 109.5° | 120.0° |
| O1 | C1 | C2 | 109.1° | 109.4° |
| O1 | C1 | C4 | 110.4° | 109.5° |
| O1 | C1 | C3 | 109.0° | 109.4° |
| C1 | O1 | H22 | 109.5° | 114.0° |
| C2 | C1 | C4 | 108.4° | 109.5° |
| C2 | C1 | C3 | 112.9° | 109.5° |
| C1 | C2 | H19 | 109.5° | 109.5° |
| C1 | C2 | H20 | 109.5° | 109.5° |
| C1 | C2 | H21 | 109.5° | 109.5° |
| C4 | C1 | C3 | 107.1° | 109.5° |
| C1 | C3 | H16 | 109.5° | 109.4° |
| C1 | C3 | H17 | 109.4° | 109.5° |
| C1 | C3 | H18 | 109.4° | 109.5° |
| H1 | N3 | H2 | 109.5° | 119.9° |
| H4 | C18 | H5 | 109.5° | 109.5° |
| H6 | C19 | H7 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.4° | 109.4° |
| H8 | C20 | H10 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H16 | C3 | H17 | 109.5° | 109.4° |
| H16 | C3 | H18 | 109.5° | 109.5° |
| H17 | C3 | H18 | 109.5° | 109.5° |
| H19 | C2 | H20 | 109.5° | 109.5° |
| H19 | C2 | H21 | 109.4° | 109.5° |
| H20 | C2 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | O3 | C19 | C18 | 148.1° | 180.0° |
| C20 | O3 | C19 | H6 | 90.7° | 60.0° |
| C20 | O3 | C19 | H7 | 27.0° | 60.0° |
| O3 | C20 | H8 | H9 | 120.0° | 120.0° |
| O3 | C20 | H8 | H10 | 120.0° | 120.0° |
| O3 | C20 | H9 | H10 | 120.0° | 120.1° |
| O3 | C19 | C18 | H6 | 121.1° | 120.0° |
| O3 | C19 | C18 | H7 | 121.1° | 119.9° |
| O3 | C19 | C18 | O2 | 81.2° | 65.0° |
| O3 | C19 | C18 | H4 | 38.8° | 55.0° |
| O3 | C19 | C18 | H5 | 158.9° | 175.0° |
| O3 | C19 | H6 | H7 | 116.5° | 119.9° |
| C19 | O3 | C20 | H8 | 180.0° | 60.0° |
| C19 | O3 | C20 | H9 | 60.0° | 60.0° |
| C19 | O3 | C20 | H10 | 60.0° | 180.0° |
| C19 | C18 | O2 | H4 | 120.0° | 120.0° |
| C19 | C18 | O2 | H5 | 120.0° | 120.0° |
| C19 | C18 | O2 | C17 | 173.1° | 180.0° |
| C19 | C18 | H4 | H5 | 120.1° | 120.0° |
| C18 | C19 | H6 | H7 | 116.5° | 120.1° |
| C18 | O2 | C17 | C14 | 152.5° | 180.0° |
| C18 | O2 | C17 | C16 | 31.4° | 0.2° |
| O2 | C18 | H4 | H5 | 120.1° | 119.9° |
| O2 | C18 | C19 | H6 | 157.7° | 175.0° |
| O2 | C18 | C19 | H7 | 39.9° | 54.9° |
| C10 | N1 | C9 | H12 | 180.0° | 180.0° |
| N1 | C10 | C11 | H11 | 180.0° | 179.9° |
| C10 | N1 | C9 | C8 | 179.7° | 180.0° |
| C10 | N1 | C9 | C12 | 0.2° | 0.0° |
| N1 | C10 | C11 | C12 | 1.6° | 0.0° |
| N1 | C10 | C11 | C14 | 177.4° | 179.8° |
| C9 | N1 | C10 | C11 | 1.1° | 0.0° |
| N1 | C9 | C8 | C12 | 179.4° | 180.0° |
| N1 | C9 | C8 | C7 | 179.6° | 180.0° |
| N1 | C9 | C12 | C11 | 0.8° | 0.0° |
| N1 | C9 | C12 | C13 | 179.7° | 179.8° |
| C9 | N1 | C10 | H11 | 178.9° | 179.9° |
| N1 | C9 | C8 | H13 | 0.4° | 0.0° |
| C10 | C11 | C12 | C9 | 1.5° | 0.0° |
| C10 | C11 | C12 | C14 | 175.7° | 179.8° |
| C10 | C11 | C14 | C17 | 0.3° | 0.3° |
| C10 | C11 | C12 | C13 | 180.0° | 179.8° |
| C10 | C11 | C14 | N2 | 176.1° | 179.4° |
| C11 | C10 | N1 | H12 | 178.9° | 180.0° |
| C9 | C8 | C7 | H13 | 180.0° | 180.0° |
| C8 | C9 | C12 | C11 | 178.7° | 180.0° |
| C9 | C8 | C7 | C6 | 1.0° | 0.0° |
| C8 | C9 | C12 | C13 | 0.1° | 0.2° |
| C8 | C9 | N1 | H12 | 0.3° | 0.0° |
| C9 | C8 | C7 | H14 | 179.0° | 180.0° |
| C7 | C8 | C9 | C12 | 0.2° | 0.0° |
| C8 | C7 | C6 | H14 | 180.0° | 180.0° |
| C8 | C7 | C6 | C13 | 1.8° | 0.2° |
| C8 | C7 | C6 | C5 | 179.5° | 180.0° |
| C9 | C12 | C11 | C13 | 178.5° | 179.8° |
| C9 | C12 | C11 | C14 | 177.1° | 179.8° |
| C9 | C12 | C13 | C6 | 0.9° | 0.4° |
| C12 | C9 | N1 | H12 | 179.8° | 180.0° |
| C12 | C9 | C8 | H13 | 179.8° | 180.0° |
| C9 | C12 | C13 | H15 | 179.1° | 179.7° |
| O2 | C17 | C14 | C11 | 5.1° | 0.3° |
| O2 | C17 | C14 | C16 | 176.5° | 179.8° |
| O2 | C17 | C14 | N2 | 178.5° | 180.0° |
| O2 | C17 | C16 | N4 | 178.6° | 180.0° |
| O2 | C17 | C16 | H3 | 1.4° | 0.1° |
| C17 | O2 | C18 | H4 | 53.2° | 60.0° |
| C17 | O2 | C18 | H5 | 66.9° | 60.0° |
| C12 | C11 | C14 | C17 | 175.2° | 180.0° |
| C12 | C11 | C14 | N2 | 1.3° | 0.3° |
| C11 | C12 | C13 | C6 | 177.5° | 179.8° |
| C12 | C11 | C10 | H11 | 178.4° | 179.9° |
| C11 | C12 | C13 | H15 | 2.5° | 0.0° |
| C11 | C14 | C17 | N2 | 176.4° | 179.7° |
| C11 | C14 | C17 | C16 | 178.5° | 180.0° |
| C14 | C11 | C12 | C13 | 4.4° | 0.0° |
| C11 | C14 | N2 | C15 | 177.0° | 179.7° |
| C14 | C11 | C10 | H11 | 2.6° | 0.3° |
| C7 | C6 | C13 | C12 | 1.8° | 0.4° |
| C7 | C6 | C13 | C5 | 177.7° | 179.8° |
| C7 | C6 | C5 | C4 | 65.6° | 140.3° |
| C6 | C7 | C8 | H13 | 179.0° | 180.0° |
| C7 | C6 | C13 | H15 | 178.2° | 179.7° |
| C14 | C17 | C16 | N4 | 2.3° | 0.3° |
| C17 | C14 | N2 | C15 | 0.6° | 0.0° |
| C14 | C17 | C16 | H3 | 177.7° | 179.7° |
| C16 | C17 | C14 | N2 | 2.1° | 0.3° |
| C17 | C16 | N4 | H3 | 180.0° | 180.0° |
| C17 | C16 | N4 | C15 | 0.9° | 0.0° |
| C12 | C13 | C6 | H15 | 180.0° | 179.9° |
| C12 | C13 | C6 | C5 | 179.6° | 179.8° |
| C14 | N2 | C15 | N4 | 1.1° | 0.3° |
| C14 | N2 | C15 | N3 | 179.8° | 180.0° |
| C16 | N4 | C15 | N2 | 0.9° | 0.3° |
| C16 | N4 | C15 | N3 | 180.0° | 180.0° |
| C13 | C6 | C5 | C4 | 112.2° | 39.9° |
| C13 | C6 | C7 | H14 | 178.2° | 179.8° |
| C6 | C5 | C4 | C1 | 38.1° | 143.7° |
| C5 | C6 | C7 | H14 | 0.5° | 0.0° |
| C5 | C6 | C13 | H15 | 0.4° | 0.0° |
| N2 | C15 | N4 | N3 | 179.1° | 179.7° |
| N2 | C15 | N3 | H1 | 0.0° | 0.0° |
| N2 | C15 | N3 | H2 | 120.0° | 179.8° |
| N4 | C15 | N3 | H1 | 179.2° | 179.7° |
| N4 | C15 | N3 | H2 | 60.8° | 0.5° |
| C15 | N4 | C16 | H3 | 179.1° | 180.0° |
| C5 | C4 | C1 | O1 | 84.7° | 56.6° |
| C5 | C4 | C1 | C2 | 34.8° | 63.4° |
| C5 | C4 | C1 | C3 | 156.8° | 176.6° |
| C15 | N3 | H1 | H2 | 120.0° | 179.8° |
| O1 | C1 | C2 | C4 | 120.3° | 120.0° |
| O1 | C1 | C2 | C3 | 121.3° | 119.9° |
| O1 | C1 | C4 | C3 | 118.5° | 120.0° |
| O1 | C1 | C3 | H16 | 180.0° | 179.9° |
| O1 | C1 | C3 | H17 | 60.0° | 60.0° |
| O1 | C1 | C3 | H18 | 60.0° | 60.0° |
| O1 | C1 | C2 | H19 | 180.0° | 60.0° |
| O1 | C1 | C2 | H20 | 60.0° | 60.0° |
| O1 | C1 | C2 | H21 | 60.0° | 180.0° |
| C2 | C1 | C4 | C3 | 122.1° | 120.0° |
| C2 | C1 | C3 | H16 | 58.6° | 60.0° |
| C2 | C1 | C3 | H17 | 178.6° | 60.0° |
| C2 | C1 | C3 | H18 | 61.4° | 180.0° |
| C1 | C2 | H19 | H20 | 120.0° | 120.0° |
| C1 | C2 | H19 | H21 | 120.0° | 120.0° |
| C1 | C2 | H20 | H21 | 120.0° | 120.0° |
| C2 | C1 | O1 | H22 | 180.0° | 60.0° |
| C4 | C1 | C3 | H16 | 60.6° | 60.0° |
| C4 | C1 | C3 | H17 | 59.4° | 180.0° |
| C4 | C1 | C3 | H18 | 179.4° | 60.0° |
| C4 | C1 | C2 | H19 | 59.7° | 60.0° |
| C4 | C1 | C2 | H20 | 179.7° | 180.0° |
| C4 | C1 | C2 | H21 | 60.3° | 60.0° |
| C4 | C1 | O1 | H22 | 60.9° | 180.0° |
| C1 | C3 | H16 | H17 | 120.0° | 120.0° |
| C1 | C3 | H16 | H18 | 120.0° | 120.0° |
| C1 | C3 | H17 | H18 | 120.0° | 120.0° |
| C3 | C1 | C2 | H19 | 58.7° | 180.0° |
| C3 | C1 | C2 | H20 | 61.3° | 59.9° |
| C3 | C1 | C2 | H21 | 178.7° | 60.0° |
| C3 | C1 | O1 | H22 | 56.4° | 60.0° |
| H4 | C18 | C19 | H6 | 82.4° | 65.0° |
| H4 | C18 | C19 | H7 | 159.9° | 174.9° |
| H5 | C18 | C19 | H6 | 37.7° | 55.0° |
| H5 | C18 | C19 | H7 | 80.0° | 65.0° |
| H8 | C20 | H9 | H10 | 120.0° | 120.0° |
| H11 | C10 | N1 | H12 | 1.1° | 0.0° |
| H13 | C8 | C7 | H14 | 1.0° | 0.0° |
| H16 | C3 | H17 | H18 | 120.0° | 120.0° |
| H19 | C2 | H20 | H21 | 120.0° | 120.0° |
