JVO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | N2 | sing | 1.46Å | 1.45Å | |
| N1 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | C4 | sing | 1.37Å | 1.40Å | Aromatic |
| CL1 | C19 | sing | 1.74Å | 1.75Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | sing | 1.47Å | 1.46Å | |
| C21 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | O1 | sing | 1.43Å | 1.42Å | |
| C19 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | N2 | sing | 1.38Å | 1.35Å | |
| C4 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| C8 | O2 | sing | 1.36Å | 1.37Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | O2 | sing | 1.43Å | 1.43Å | |
| C13 | N3 | trip | 1.14Å | 1.14Å | |
| C16 | N4 | sing | 1.36Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C15 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.9° | 109.5° |
| C1 | C2 | N1 | 111.9° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 106.9° | 109.4° |
| C3 | C2 | N1 | 111.4° | 109.5° |
| C3 | C2 | H4 | 106.9° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | N1 | C21 | 121.8° | 126.4° |
| C2 | N1 | C4 | 133.2° | 126.4° |
| N1 | C2 | H4 | 107.5° | 109.5° |
| C15 | C14 | C11 | 121.7° | 120.1° |
| C14 | C15 | C8 | 119.3° | 119.9° |
| C15 | C14 | H19 | 119.2° | 120.0° |
| C14 | C15 | H20 | 120.3° | 120.0° |
| C14 | C11 | C12 | 121.3° | 120.0° |
| C14 | C11 | C10 | 118.0° | 120.1° |
| C11 | C14 | H19 | 119.2° | 119.9° |
| C15 | C8 | O2 | 122.6° | 120.0° |
| C15 | C8 | C9 | 119.9° | 119.9° |
| C8 | C15 | H20 | 120.4° | 120.1° |
| C21 | C20 | C19 | 116.7° | 119.9° |
| C20 | C21 | N1 | 132.2° | 133.9° |
| C20 | C21 | C16 | 121.2° | 120.0° |
| C21 | C20 | H23 | 121.6° | 120.1° |
| C20 | C19 | CL1 | 119.0° | 119.8° |
| C20 | C19 | C18 | 122.8° | 120.4° |
| C19 | C20 | H23 | 121.7° | 120.1° |
| C6 | C5 | N2 | 109.2° | 109.5° |
| C5 | C6 | C7 | 105.1° | 109.5° |
| C5 | C6 | O1 | 112.9° | 109.5° |
| C6 | C5 | H9 | 109.5° | 109.5° |
| C6 | C5 | H10 | 109.5° | 109.4° |
| C5 | C6 | H11 | 108.3° | 109.5° |
| C5 | N2 | C4 | 128.8° | 120.0° |
| C5 | N2 | H8 | 104.4° | 120.0° |
| N2 | C5 | H9 | 109.5° | 109.5° |
| N2 | C5 | H10 | 109.5° | 109.5° |
| C21 | N1 | C4 | 105.0° | 107.2° |
| N1 | C21 | C16 | 106.6° | 106.1° |
| N1 | C4 | N2 | 130.1° | 125.1° |
| N1 | C4 | N4 | 113.4° | 109.9° |
| CL1 | C19 | C18 | 118.2° | 119.8° |
| C11 | C12 | C13 | 114.2° | 109.5° |
| C12 | C11 | C10 | 120.8° | 119.9° |
| C11 | C12 | H17 | 108.3° | 109.5° |
| C11 | C12 | H18 | 108.3° | 109.5° |
| C12 | C13 | N3 | 175.0° | 180.0° |
| C13 | C12 | H17 | 108.3° | 109.5° |
| C13 | C12 | H18 | 108.3° | 109.5° |
| C21 | C16 | N4 | 110.3° | 107.1° |
| C21 | C16 | C17 | 120.7° | 119.5° |
| C11 | C10 | C9 | 121.3° | 120.0° |
| C11 | C10 | H16 | 119.4° | 120.0° |
| C7 | C6 | O1 | 112.3° | 109.5° |
| C6 | C7 | O2 | 104.8° | 109.5° |
| C7 | C6 | H11 | 108.4° | 109.5° |
| C6 | C7 | H13 | 110.6° | 109.5° |
| C6 | C7 | H14 | 110.6° | 109.5° |
| O1 | C6 | H11 | 109.6° | 109.4° |
| C6 | O1 | H12 | 109.5° | 114.0° |
| C19 | C18 | C17 | 120.2° | 120.5° |
| C19 | C18 | H22 | 119.9° | 119.7° |
| N2 | C4 | N4 | 116.5° | 125.1° |
| C4 | N2 | H8 | 104.5° | 120.0° |
| C4 | N4 | C16 | 104.6° | 109.6° |
| O2 | C8 | C9 | 117.4° | 120.0° |
| C8 | O2 | C7 | 119.1° | 117.0° |
| C8 | C9 | C10 | 119.8° | 120.0° |
| C8 | C9 | H15 | 120.1° | 120.1° |
| O2 | C7 | H13 | 110.6° | 109.5° |
| O2 | C7 | H14 | 110.6° | 109.5° |
| N4 | C16 | C17 | 129.1° | 133.4° |
| C16 | C17 | C18 | 118.4° | 119.8° |
| C16 | C17 | H21 | 120.8° | 120.1° |
| C10 | C9 | H15 | 120.1° | 120.0° |
| C9 | C10 | H16 | 119.4° | 120.0° |
| C18 | C17 | H21 | 120.8° | 120.1° |
| C17 | C18 | H22 | 119.9° | 119.8° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.5° | 109.4° |
| H17 | C12 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N1 | 126.2° | 120.0° |
| C1 | C2 | C3 | H4 | 116.7° | 120.0° |
| C1 | C2 | N1 | H4 | 117.0° | 119.9° |
| C1 | C2 | N1 | C21 | 57.6° | 120.0° |
| C1 | C2 | N1 | C4 | 123.0° | 59.8° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 180.0° | 60.0° |
| C1 | C2 | C3 | H6 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C3 | C2 | N1 | H4 | 116.8° | 120.1° |
| C3 | C2 | N1 | C21 | 68.5° | 119.9° |
| C3 | C2 | N1 | C4 | 110.8° | 60.2° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.1° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | N1 | C21 | C20 | 0.4° | 0.2° |
| C2 | N1 | C21 | C4 | 179.5° | 179.8° |
| C2 | N1 | C21 | C16 | 179.7° | 179.8° |
| C2 | N1 | C4 | N2 | 0.5° | 0.1° |
| C2 | N1 | C4 | N4 | 179.8° | 179.8° |
| N1 | C2 | C1 | H1 | 54.1° | 180.0° |
| N1 | C2 | C1 | H2 | 65.9° | 60.0° |
| N1 | C2 | C1 | H3 | 174.1° | 60.0° |
| N1 | C2 | C3 | H5 | 53.8° | 60.0° |
| N1 | C2 | C3 | H6 | 173.9° | 60.1° |
| N1 | C2 | C3 | H7 | 66.2° | 179.9° |
| C15 | C14 | C11 | H19 | 180.0° | 179.5° |
| C14 | C15 | C8 | H20 | 180.0° | 179.6° |
| C15 | C14 | C11 | C12 | 179.4° | 179.8° |
| C15 | C14 | C11 | C10 | 0.1° | 0.2° |
| C14 | C15 | C8 | O2 | 178.5° | 179.7° |
| C14 | C15 | C8 | C9 | 1.1° | 0.5° |
| C11 | C14 | C15 | C8 | 0.5° | 0.5° |
| C14 | C11 | C12 | C10 | 179.3° | 180.0° |
| C14 | C11 | C12 | C13 | 135.8° | 90.0° |
| C14 | C11 | C10 | C9 | 0.1° | 0.0° |
| C14 | C11 | C10 | H16 | 179.9° | 180.0° |
| C14 | C11 | C12 | H17 | 103.5° | 30.1° |
| C14 | C11 | C12 | H18 | 15.1° | 150.0° |
| C11 | C14 | C15 | H20 | 179.5° | 180.0° |
| C15 | C8 | O2 | C9 | 177.4° | 179.8° |
| C15 | C8 | O2 | C7 | 56.2° | 0.2° |
| C15 | C8 | C9 | C10 | 1.1° | 0.2° |
| C15 | C8 | C9 | H15 | 178.8° | 179.7° |
| C8 | C15 | C14 | H19 | 179.4° | 180.0° |
| C21 | C20 | C19 | H23 | 180.0° | 180.0° |
| C20 | C21 | N1 | C16 | 179.9° | 180.0° |
| C20 | C21 | N1 | C4 | 179.9° | 180.0° |
| C21 | C20 | C19 | CL1 | 179.7° | 180.0° |
| C21 | C20 | C19 | C18 | 0.0° | 0.0° |
| C20 | C21 | C16 | N4 | 179.9° | 180.0° |
| C20 | C21 | C16 | C17 | 0.2° | 0.0° |
| C19 | C20 | C21 | N1 | 179.9° | 180.0° |
| C20 | C19 | CL1 | C18 | 179.7° | 180.0° |
| C19 | C20 | C21 | C16 | 0.2° | 0.0° |
| C20 | C19 | C18 | C17 | 0.2° | 0.0° |
| C20 | C19 | C18 | H22 | 179.8° | 180.0° |
| C6 | C5 | N2 | H9 | 120.0° | 120.0° |
| C6 | C5 | N2 | H10 | 120.0° | 120.0° |
| C5 | C6 | C7 | O1 | 123.2° | 120.0° |
| C5 | C6 | C7 | H11 | 115.6° | 120.0° |
| C5 | C6 | O1 | H11 | 120.9° | 119.9° |
| C6 | C5 | N2 | C4 | 134.7° | 180.0° |
| C5 | C6 | C7 | O2 | 165.5° | 175.0° |
| C6 | C5 | N2 | H8 | 102.7° | 0.0° |
| C6 | C5 | H9 | H10 | 120.1° | 120.0° |
| C5 | C6 | O1 | H12 | 180.0° | 60.0° |
| C5 | C6 | C7 | H13 | 46.2° | 65.0° |
| C5 | C6 | C7 | H14 | 75.3° | 55.0° |
| C5 | N2 | C4 | N1 | 5.0° | 180.0° |
| N2 | C5 | C6 | C7 | 63.8° | 180.0° |
| N2 | C5 | C6 | O1 | 59.0° | 60.0° |
| C5 | N2 | C4 | H8 | 122.5° | 179.9° |
| C5 | N2 | C4 | N4 | 174.7° | 0.1° |
| N2 | C5 | H9 | H10 | 120.1° | 120.0° |
| N2 | C5 | C6 | H11 | 179.4° | 60.0° |
| C21 | N1 | C4 | N2 | 179.9° | 180.0° |
| C21 | N1 | C4 | N4 | 0.4° | 0.0° |
| N1 | C21 | C16 | N4 | 0.0° | 0.0° |
| N1 | C21 | C16 | C17 | 179.8° | 180.0° |
| C21 | N1 | C2 | H4 | 174.7° | 0.1° |
| N1 | C21 | C20 | H23 | 0.1° | 0.0° |
| C4 | N1 | C21 | C16 | 0.2° | 0.0° |
| N1 | C4 | N2 | N4 | 179.7° | 179.9° |
| N1 | C4 | N4 | C16 | 0.3° | 0.0° |
| C4 | N1 | C2 | H4 | 6.0° | 179.7° |
| N1 | C4 | N2 | H8 | 127.6° | 0.1° |
| CL1 | C19 | C18 | C17 | 179.9° | 180.0° |
| CL1 | C19 | C18 | H22 | 0.1° | 0.0° |
| CL1 | C19 | C20 | H23 | 0.3° | 0.0° |
| C11 | C12 | C13 | H17 | 120.7° | 120.0° |
| C11 | C12 | C13 | H18 | 120.7° | 120.0° |
| C11 | C12 | C13 | N3 | 114.3° | 15.7° |
| C12 | C11 | C10 | C9 | 179.4° | 180.0° |
| C12 | C11 | C10 | H16 | 0.6° | 0.0° |
| C11 | C12 | H17 | H18 | 117.8° | 120.0° |
| C12 | C11 | C14 | H19 | 0.6° | 0.2° |
| C13 | C12 | C11 | C10 | 44.9° | 90.0° |
| C13 | C12 | H17 | H18 | 117.9° | 120.0° |
| C21 | C16 | N4 | C4 | 0.2° | 0.0° |
| C21 | C16 | N4 | C17 | 179.8° | 180.0° |
| C21 | C16 | C17 | C18 | 0.1° | 0.0° |
| C21 | C16 | C17 | H21 | 179.9° | 180.0° |
| C16 | C21 | C20 | H23 | 179.8° | 180.0° |
| C11 | C10 | C9 | C8 | 0.5° | 0.0° |
| C11 | C10 | C9 | H16 | 180.0° | 180.0° |
| C11 | C10 | C9 | H15 | 179.5° | 180.0° |
| C10 | C11 | C12 | H17 | 75.8° | 149.9° |
| C10 | C11 | C12 | H18 | 165.6° | 30.0° |
| C10 | C11 | C14 | H19 | 179.9° | 179.7° |
| C7 | C6 | O1 | H11 | 120.5° | 120.0° |
| C6 | C7 | O2 | C8 | 143.0° | 180.0° |
| C6 | C7 | O2 | H13 | 119.3° | 120.0° |
| C6 | C7 | O2 | H14 | 119.2° | 120.0° |
| C7 | C6 | C5 | H9 | 56.2° | 60.0° |
| C7 | C6 | C5 | H10 | 176.2° | 60.0° |
| C7 | C6 | O1 | H12 | 61.4° | 60.0° |
| C6 | C7 | H13 | H14 | 122.2° | 120.0° |
| O1 | C6 | C7 | O2 | 71.4° | 65.0° |
| O1 | C6 | C5 | H9 | 178.9° | 180.0° |
| O1 | C6 | C5 | H10 | 61.0° | 60.0° |
| O1 | C6 | C7 | H13 | 169.3° | 55.0° |
| O1 | C6 | C7 | H14 | 47.9° | 175.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C19 | C18 | C17 | H22 | 180.0° | 180.0° |
| C19 | C18 | C17 | H21 | 179.9° | 180.0° |
| C18 | C19 | C20 | H23 | 180.0° | 180.0° |
| N2 | C4 | N4 | C16 | 179.9° | 180.0° |
| C4 | N2 | C5 | H9 | 14.8° | 60.0° |
| C4 | N2 | C5 | H10 | 105.3° | 60.0° |
| C4 | N4 | C16 | C17 | 179.6° | 180.0° |
| N4 | C4 | N2 | H8 | 52.1° | 180.0° |
| O2 | C8 | C9 | C10 | 178.6° | 180.0° |
| C8 | O2 | C7 | H13 | 23.8° | 60.0° |
| C8 | O2 | C7 | H14 | 97.7° | 59.9° |
| O2 | C8 | C9 | H15 | 1.4° | 0.0° |
| O2 | C8 | C15 | H20 | 1.5° | 0.2° |
| C9 | C8 | O2 | C7 | 126.4° | 180.0° |
| C8 | C9 | C10 | H15 | 180.0° | 180.0° |
| C8 | C9 | C10 | H16 | 179.5° | 180.0° |
| C9 | C8 | C15 | H20 | 178.9° | 180.0° |
| O2 | C7 | C6 | H11 | 49.9° | 55.0° |
| O2 | C7 | H13 | H14 | 122.1° | 120.0° |
| N3 | C13 | C12 | H17 | 125.0° | 135.7° |
| N3 | C13 | C12 | H18 | 6.4° | 104.3° |
| N4 | C16 | C17 | C18 | 179.9° | 180.0° |
| N4 | C16 | C17 | H21 | 0.1° | 0.1° |
| C16 | C17 | C18 | H21 | 180.0° | 179.9° |
| C16 | C17 | C18 | H22 | 179.9° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H4 | 63.3° | 60.0° |
| H2 | C1 | C2 | H4 | 176.7° | 60.0° |
| H3 | C1 | C2 | H4 | 56.7° | 180.0° |
| H4 | C2 | C3 | H5 | 63.3° | 180.0° |
| H4 | C2 | C3 | H6 | 56.7° | 60.0° |
| H4 | C2 | C3 | H7 | 176.7° | 60.0° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| H8 | N2 | C5 | H9 | 137.3° | 120.0° |
| H8 | N2 | C5 | H10 | 17.2° | 120.0° |
| H9 | C5 | C6 | H11 | 59.5° | 60.0° |
| H10 | C5 | C6 | H11 | 60.6° | 180.0° |
| H11 | C6 | O1 | H12 | 59.1° | 180.0° |
| H11 | C6 | C7 | H13 | 69.4° | 175.0° |
| H11 | C6 | C7 | H14 | 169.1° | 65.0° |
| H15 | C9 | C10 | H16 | 0.5° | 0.0° |
| H19 | C14 | C15 | H20 | 0.6° | 0.5° |
| H21 | C17 | C18 | H22 | 0.1° | 0.0° |
