RVQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C16 | sing | 1.53Å | 1.54Å | |
| C14 | N5 | sing | 1.47Å | 1.45Å | |
| C6 | N5 | sing | 1.36Å | 1.26Å | Aromatic |
| C6 | N4 | doub | 1.30Å | 1.33Å | Aromatic |
| N5 | C4 | sing | 1.37Å | 1.26Å | Aromatic |
| N4 | C5 | sing | 1.36Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.30Å | Aromatic |
| C5 | C2 | sing | 1.41Å | 1.38Å | Aromatic |
| N3 | C3 | doub | 1.32Å | 1.32Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.33Å | Aromatic |
| C3 | N6 | sing | 1.38Å | 1.43Å | |
| C2 | N2 | doub | 1.33Å | 1.32Å | Aromatic |
| C2 | N1 | sing | 1.38Å | 1.46Å | |
| C20 | N6 | sing | 1.47Å | 1.44Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| N6 | C17 | sing | 1.47Å | 1.44Å | |
| N1 | C1 | sing | 1.47Å | 1.54Å | |
| C19 | O1 | sing | 1.43Å | 1.41Å | |
| C1 | C7 | sing | 1.51Å | 1.54Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| O1 | C18 | sing | 1.43Å | 1.41Å | |
| C7 | N8 | doub | 1.30Å | 1.32Å | Aromatic |
| C7 | N7 | sing | 1.36Å | 1.24Å | Aromatic |
| N8 | C9 | sing | 1.36Å | 1.42Å | Aromatic |
| N7 | C8 | sing | 1.38Å | 1.25Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | CL2 | sing | 1.74Å | 1.77Å | |
| C11 | CL1 | sing | 1.74Å | 1.78Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| N7 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C16 | 108.4° | 109.5° |
| C15 | C14 | N5 | 115.5° | 109.5° |
| C15 | C14 | H8 | 107.8° | 109.5° |
| C14 | C15 | H9 | 109.5° | 109.5° |
| C14 | C15 | H11 | 109.5° | 109.5° |
| C14 | C15 | H10 | 109.4° | 109.4° |
| C16 | C14 | N5 | 108.4° | 109.4° |
| C16 | C14 | H8 | 107.7° | 109.5° |
| C14 | C16 | H14 | 109.5° | 109.4° |
| C14 | C16 | H12 | 109.4° | 109.5° |
| C14 | C16 | H13 | 109.5° | 109.5° |
| C14 | N5 | C6 | 117.5° | 126.3° |
| C14 | N5 | C4 | 123.6° | 126.3° |
| N5 | C14 | H8 | 108.8° | 109.5° |
| N5 | C6 | N4 | 105.8° | 110.0° |
| C6 | N5 | C4 | 118.9° | 107.5° |
| N5 | C6 | H4 | 127.1° | 125.0° |
| C6 | N4 | C5 | 106.1° | 109.4° |
| N4 | C6 | H4 | 127.1° | 125.0° |
| N5 | C4 | C5 | 101.6° | 106.0° |
| N5 | C4 | N3 | 133.4° | 134.8° |
| N4 | C5 | C4 | 107.6° | 107.2° |
| N4 | C5 | C2 | 135.7° | 134.5° |
| C5 | C4 | N3 | 125.0° | 119.2° |
| C4 | C5 | C2 | 116.7° | 118.3° |
| C4 | N3 | C3 | 113.9° | 120.6° |
| C5 | C2 | N2 | 118.4° | 118.5° |
| C5 | C2 | N1 | 123.8° | 120.7° |
| N3 | C3 | N2 | 125.7° | 122.2° |
| N3 | C3 | N6 | 117.4° | 118.9° |
| N2 | C3 | N6 | 116.8° | 118.9° |
| C3 | N2 | C2 | 120.2° | 121.2° |
| C3 | N6 | C20 | 113.8° | 111.0° |
| C3 | N6 | C17 | 111.8° | 111.0° |
| N2 | C2 | N1 | 117.8° | 120.7° |
| C2 | N1 | C1 | 121.9° | 120.0° |
| C2 | N1 | H3 | 106.3° | 120.0° |
| N6 | C20 | C19 | 112.1° | 109.2° |
| C20 | N6 | C17 | 108.8° | 110.8° |
| N6 | C20 | H22 | 108.8° | 109.5° |
| N6 | C20 | H21 | 108.8° | 109.5° |
| C20 | C19 | O1 | 111.2° | 109.3° |
| C20 | C19 | H20 | 109.0° | 109.5° |
| C20 | C19 | H19 | 109.0° | 109.5° |
| C19 | C20 | H22 | 108.8° | 109.5° |
| C19 | C20 | H21 | 108.8° | 109.5° |
| N6 | C17 | C18 | 110.1° | 109.3° |
| N6 | C17 | H15 | 109.3° | 109.5° |
| N6 | C17 | H16 | 109.3° | 109.5° |
| N1 | C1 | C7 | 107.6° | 109.5° |
| C1 | N1 | H3 | 106.3° | 119.9° |
| N1 | C1 | H1 | 109.9° | 109.4° |
| N1 | C1 | H2 | 110.0° | 109.5° |
| C19 | O1 | C18 | 114.3° | 113.8° |
| O1 | C19 | H20 | 109.0° | 109.6° |
| O1 | C19 | H19 | 109.0° | 109.5° |
| C1 | C7 | N8 | 126.4° | 125.0° |
| C1 | C7 | N7 | 127.7° | 124.9° |
| C7 | C1 | H1 | 110.0° | 109.4° |
| C7 | C1 | H2 | 109.9° | 109.5° |
| C17 | C18 | O1 | 109.1° | 109.2° |
| C18 | C17 | H15 | 109.3° | 109.5° |
| C18 | C17 | H16 | 109.3° | 109.5° |
| C17 | C18 | H17 | 109.6° | 109.5° |
| C17 | C18 | H18 | 109.6° | 109.5° |
| O1 | C18 | H17 | 109.6° | 109.5° |
| O1 | C18 | H18 | 109.6° | 109.5° |
| N8 | C7 | N7 | 105.8° | 110.2° |
| C7 | N8 | C9 | 105.4° | 109.6° |
| C7 | N7 | C8 | 122.5° | 107.3° |
| C7 | N7 | H5 | 118.7° | 126.4° |
| N8 | C9 | C8 | 106.8° | 106.9° |
| N8 | C9 | C13 | 134.0° | 133.5° |
| N7 | C8 | C9 | 99.5° | 106.0° |
| N7 | C8 | C10 | 138.4° | 134.0° |
| C8 | N7 | H5 | 118.8° | 126.4° |
| C8 | C9 | C13 | 119.2° | 119.5° |
| C9 | C8 | C10 | 122.2° | 120.0° |
| C9 | C13 | C12 | 117.8° | 119.8° |
| C9 | C13 | H7 | 121.1° | 120.1° |
| C8 | C10 | C11 | 117.5° | 119.8° |
| C8 | C10 | H6 | 121.2° | 120.1° |
| C13 | C12 | C11 | 121.0° | 120.5° |
| C13 | C12 | CL2 | 124.3° | 119.7° |
| C12 | C13 | H7 | 121.1° | 120.1° |
| C10 | C11 | C12 | 122.3° | 120.4° |
| C10 | C11 | CL1 | 123.4° | 119.8° |
| C11 | C10 | H6 | 121.3° | 120.1° |
| C11 | C12 | CL2 | 114.6° | 119.8° |
| C12 | C11 | CL1 | 114.3° | 119.8° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H9 | C15 | H11 | 109.4° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H11 | C15 | H10 | 109.5° | 109.5° |
| H14 | C16 | H12 | 109.5° | 109.5° |
| H14 | C16 | H13 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.4° |
| H17 | C18 | H18 | 109.5° | 109.6° |
| H20 | C19 | H19 | 109.5° | 109.5° |
| H22 | C20 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C16 | N5 | 126.1° | 120.0° |
| C15 | C14 | C16 | H8 | 116.3° | 120.0° |
| C15 | C14 | N5 | H8 | 121.3° | 120.0° |
| C15 | C14 | N5 | C6 | 128.0° | 60.1° |
| C15 | C14 | N5 | C4 | 54.3° | 119.9° |
| C14 | C15 | H9 | H11 | 120.0° | 120.0° |
| C14 | C15 | H9 | H10 | 120.0° | 120.0° |
| C14 | C15 | H11 | H10 | 120.0° | 119.9° |
| C15 | C14 | C16 | H14 | 180.0° | 60.0° |
| C15 | C14 | C16 | H12 | 60.0° | 60.0° |
| C15 | C14 | C16 | H13 | 60.0° | 180.0° |
| C16 | C14 | N5 | H8 | 116.8° | 120.0° |
| C16 | C14 | N5 | C6 | 110.2° | 60.0° |
| C16 | C14 | N5 | C4 | 67.6° | 120.1° |
| C16 | C14 | C15 | H9 | 180.0° | 60.0° |
| C16 | C14 | C15 | H11 | 60.0° | 180.0° |
| C16 | C14 | C15 | H10 | 60.0° | 60.0° |
| C14 | C16 | H14 | H12 | 120.0° | 120.0° |
| C14 | C16 | H14 | H13 | 120.0° | 120.0° |
| C14 | C16 | H12 | H13 | 120.0° | 120.0° |
| C14 | N5 | C6 | C4 | 177.8° | 180.0° |
| C14 | N5 | C6 | N4 | 179.4° | 180.0° |
| C14 | N5 | C4 | C5 | 179.4° | 180.0° |
| C14 | N5 | C4 | N3 | 3.2° | 0.1° |
| C14 | N5 | C6 | H4 | 0.6° | 0.0° |
| N5 | C14 | C15 | H9 | 58.2° | 180.0° |
| N5 | C14 | C15 | H11 | 178.2° | 60.0° |
| N5 | C14 | C15 | H10 | 61.8° | 60.0° |
| N5 | C14 | C16 | H14 | 53.9° | 180.0° |
| N5 | C14 | C16 | H12 | 66.1° | 60.0° |
| N5 | C14 | C16 | H13 | 173.9° | 60.0° |
| N5 | C6 | N4 | H4 | 180.0° | 180.0° |
| N5 | C6 | N4 | C5 | 0.6° | 0.0° |
| C6 | N5 | C4 | C5 | 1.7° | 0.0° |
| C6 | N5 | C4 | N3 | 179.1° | 179.9° |
| C6 | N5 | C14 | H8 | 6.7° | 180.0° |
| N4 | C6 | N5 | C4 | 1.5° | 0.0° |
| C6 | N4 | C5 | C4 | 0.4° | 0.0° |
| C6 | N4 | C5 | C2 | 179.9° | 180.0° |
| N5 | C4 | C5 | N4 | 1.2° | 0.0° |
| N5 | C4 | C5 | N3 | 177.7° | 179.9° |
| N5 | C4 | C5 | C2 | 179.2° | 180.0° |
| N5 | C4 | N3 | C3 | 179.1° | 180.0° |
| C4 | N5 | C6 | H4 | 178.5° | 180.0° |
| C4 | N5 | C14 | H8 | 175.6° | 0.1° |
| N4 | C5 | C4 | C2 | 179.6° | 180.0° |
| N4 | C5 | C4 | N3 | 178.8° | 179.9° |
| N4 | C5 | C2 | N2 | 179.2° | 180.0° |
| N4 | C5 | C2 | N1 | 1.5° | 0.0° |
| C5 | N4 | C6 | H4 | 179.5° | 180.0° |
| C5 | C4 | N3 | C3 | 2.3° | 0.1° |
| C4 | C5 | C2 | N2 | 0.2° | 0.0° |
| C4 | C5 | C2 | N1 | 179.0° | 180.0° |
| N3 | C4 | C5 | C2 | 1.6° | 0.1° |
| C4 | N3 | C3 | N2 | 1.4° | 0.1° |
| C4 | N3 | C3 | N6 | 179.1° | 180.0° |
| C5 | C2 | N2 | C3 | 1.0° | 0.0° |
| C5 | C2 | N2 | N1 | 179.3° | 179.9° |
| C5 | C2 | N1 | C1 | 156.7° | 180.0° |
| C5 | C2 | N1 | H3 | 81.6° | 0.1° |
| N3 | C3 | N2 | N6 | 179.5° | 179.9° |
| N3 | C3 | N2 | C2 | 0.2° | 0.1° |
| N3 | C3 | N6 | C20 | 58.2° | 179.9° |
| N3 | C3 | N6 | C17 | 178.0° | 56.4° |
| C3 | N2 | C2 | N1 | 178.2° | 180.0° |
| N2 | C3 | N6 | C20 | 122.3° | 0.0° |
| N2 | C3 | N6 | C17 | 1.6° | 123.7° |
| N6 | C3 | N2 | C2 | 179.3° | 180.0° |
| C3 | N6 | C20 | C17 | 125.4° | 123.8° |
| C3 | N6 | C20 | C19 | 178.8° | 177.6° |
| C3 | N6 | C17 | C18 | 173.2° | 177.6° |
| C3 | N6 | C17 | H15 | 66.7° | 57.6° |
| C3 | N6 | C17 | H16 | 53.1° | 62.4° |
| C3 | N6 | C20 | H22 | 58.3° | 62.4° |
| C3 | N6 | C20 | H21 | 60.8° | 57.7° |
| N2 | C2 | N1 | C1 | 22.6° | 0.0° |
| N2 | C2 | N1 | H3 | 99.2° | 180.0° |
| C2 | N1 | C1 | H3 | 121.7° | 179.9° |
| C2 | N1 | C1 | C7 | 102.3° | 180.0° |
| C2 | N1 | C1 | H1 | 138.0° | 60.0° |
| C2 | N1 | C1 | H2 | 17.4° | 59.9° |
| N6 | C20 | C19 | H22 | 120.4° | 119.9° |
| N6 | C20 | C19 | H21 | 120.4° | 120.0° |
| N6 | C20 | C19 | O1 | 51.3° | 56.8° |
| C20 | N6 | C17 | C18 | 60.2° | 58.6° |
| C20 | N6 | C17 | H15 | 59.9° | 178.6° |
| C20 | N6 | C17 | H16 | 179.7° | 61.4° |
| N6 | C20 | C19 | H20 | 69.0° | 176.8° |
| N6 | C20 | C19 | H19 | 171.5° | 63.2° |
| N6 | C20 | H22 | H21 | 118.8° | 120.1° |
| C19 | C20 | N6 | C17 | 55.8° | 58.6° |
| C20 | C19 | O1 | H20 | 120.2° | 119.9° |
| C20 | C19 | O1 | H19 | 120.3° | 119.9° |
| C20 | C19 | O1 | C18 | 52.2° | 58.7° |
| C20 | C19 | H20 | H19 | 119.2° | 120.0° |
| C19 | C20 | H22 | H21 | 118.8° | 120.1° |
| N6 | C17 | C18 | H15 | 120.1° | 120.0° |
| N6 | C17 | C18 | H16 | 120.1° | 120.0° |
| N6 | C17 | C18 | O1 | 60.1° | 56.8° |
| N6 | C17 | H15 | H16 | 119.7° | 120.1° |
| N6 | C17 | C18 | H17 | 180.0° | 63.1° |
| N6 | C17 | C18 | H18 | 59.9° | 176.8° |
| C17 | N6 | C20 | H22 | 176.2° | 61.3° |
| C17 | N6 | C20 | H21 | 64.6° | 178.5° |
| N1 | C1 | C7 | H1 | 119.7° | 120.0° |
| N1 | C1 | C7 | H2 | 119.7° | 120.0° |
| N1 | C1 | C7 | N8 | 72.4° | 85.0° |
| N1 | C1 | C7 | N7 | 105.9° | 95.0° |
| N1 | C1 | H1 | H2 | 120.9° | 120.0° |
| C19 | O1 | C18 | C17 | 56.4° | 58.7° |
| C19 | O1 | C18 | H17 | 176.3° | 61.2° |
| C19 | O1 | C18 | H18 | 63.5° | 178.6° |
| O1 | C19 | H20 | H19 | 119.2° | 120.2° |
| O1 | C19 | C20 | H22 | 171.7° | 63.1° |
| O1 | C19 | C20 | H21 | 69.1° | 176.8° |
| C1 | C7 | N8 | N7 | 178.6° | 180.0° |
| C1 | C7 | N8 | C9 | 178.4° | 180.0° |
| C1 | C7 | N7 | C8 | 178.6° | 180.0° |
| C7 | C1 | N1 | H3 | 19.4° | 0.1° |
| C7 | C1 | H1 | H2 | 120.9° | 120.0° |
| C1 | C7 | N7 | H5 | 1.4° | 0.0° |
| C17 | C18 | O1 | H17 | 119.9° | 119.9° |
| C17 | C18 | O1 | H18 | 119.9° | 119.9° |
| C18 | C17 | H15 | H16 | 119.7° | 120.1° |
| C17 | C18 | H17 | H18 | 120.2° | 120.1° |
| O1 | C18 | C17 | H15 | 60.0° | 176.8° |
| O1 | C18 | C17 | H16 | 179.8° | 63.2° |
| O1 | C18 | H17 | H18 | 120.2° | 120.1° |
| C18 | O1 | C19 | H20 | 68.1° | 178.6° |
| C18 | O1 | C19 | H19 | 172.5° | 61.3° |
| N8 | C7 | N7 | C8 | 0.0° | 0.0° |
| C7 | N8 | C9 | C8 | 0.3° | 0.0° |
| C7 | N8 | C9 | C13 | 179.9° | 179.4° |
| N8 | C7 | C1 | H1 | 47.3° | 34.9° |
| N8 | C7 | C1 | H2 | 167.9° | 154.9° |
| N8 | C7 | N7 | H5 | 180.0° | 180.0° |
| N7 | C7 | N8 | C9 | 0.2° | 0.0° |
| C7 | N7 | C8 | H5 | 180.0° | 180.0° |
| C7 | N7 | C8 | C9 | 0.2° | 0.0° |
| C7 | N7 | C8 | C10 | 179.9° | 180.0° |
| N7 | C7 | C1 | H1 | 134.4° | 145.0° |
| N7 | C7 | C1 | H2 | 13.8° | 25.0° |
| N8 | C9 | C8 | N7 | 0.3° | 0.0° |
| N8 | C9 | C8 | C13 | 179.8° | 179.5° |
| N8 | C9 | C8 | C10 | 179.9° | 180.0° |
| N8 | C9 | C13 | C12 | 179.9° | 179.9° |
| N8 | C9 | C13 | H7 | 0.1° | 0.6° |
| N7 | C8 | C9 | C10 | 179.7° | 180.0° |
| N7 | C8 | C9 | C13 | 179.9° | 179.5° |
| N7 | C8 | C10 | C11 | 179.7° | 180.0° |
| N7 | C8 | C10 | H6 | 0.3° | 0.2° |
| C8 | C9 | C13 | C12 | 0.1° | 0.7° |
| C9 | C8 | C10 | C11 | 0.1° | 0.0° |
| C9 | C8 | C10 | H6 | 179.9° | 179.7° |
| C8 | C9 | C13 | H7 | 179.9° | 180.0° |
| C9 | C8 | N7 | H5 | 179.8° | 180.0° |
| C13 | C9 | C8 | C10 | 0.1° | 0.5° |
| C9 | C13 | C12 | H7 | 180.0° | 179.3° |
| C9 | C13 | C12 | C11 | 0.1° | 0.5° |
| C9 | C13 | C12 | CL2 | 179.9° | 179.5° |
| C8 | C10 | C11 | H6 | 180.0° | 179.7° |
| C8 | C10 | C11 | C12 | 0.0° | 0.3° |
| C8 | C10 | C11 | CL1 | 179.9° | 179.8° |
| C10 | C8 | N7 | H5 | 0.1° | 0.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C13 | C12 | C11 | CL2 | 179.9° | 180.0° |
| C13 | C12 | C11 | CL1 | 179.9° | 180.0° |
| C10 | C11 | C12 | CL1 | 179.9° | 180.0° |
| C10 | C11 | C12 | CL2 | 179.9° | 180.0° |
| C12 | C11 | C10 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | H7 | 179.9° | 179.8° |
| CL2 | C12 | C11 | CL1 | 0.0° | 0.0° |
| CL2 | C12 | C13 | H7 | 0.1° | 0.2° |
| CL1 | C11 | C10 | H6 | 0.1° | 0.1° |
| H3 | N1 | C1 | H1 | 100.3° | 120.0° |
| H3 | N1 | C1 | H2 | 139.1° | 120.0° |
| H8 | C14 | C15 | H9 | 63.7° | 60.0° |
| H8 | C14 | C15 | H11 | 56.2° | 60.0° |
| H8 | C14 | C15 | H10 | 176.2° | 180.0° |
| H8 | C14 | C16 | H14 | 63.7° | 60.0° |
| H8 | C14 | C16 | H12 | 176.3° | 180.0° |
| H8 | C14 | C16 | H13 | 56.3° | 59.9° |
| H9 | C15 | H11 | H10 | 120.0° | 120.1° |
| H14 | C16 | H12 | H13 | 120.0° | 120.0° |
| H15 | C17 | C18 | H17 | 59.9° | 56.9° |
| H15 | C17 | C18 | H18 | 180.0° | 63.3° |
| H16 | C17 | C18 | H17 | 59.9° | 176.9° |
| H16 | C17 | C18 | H18 | 60.3° | 56.7° |
| H20 | C19 | C20 | H22 | 51.5° | 56.9° |
| H20 | C19 | C20 | H21 | 170.6° | 63.2° |
| H19 | C19 | C20 | H22 | 68.0° | 176.9° |
| H19 | C19 | C20 | H21 | 51.1° | 56.8° |
