V72
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N2 | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C5 | sing | 1.34Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.38Å | Aromatic |
| C5 | C7 | sing | 1.49Å | 1.46Å | |
| C7 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
| C8 | N4 | sing | 1.35Å | 1.36Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.37Å | Aromatic |
| N5 | C9 | doub | 1.31Å | 1.32Å | Aromatic |
| N4 | C10 | sing | 1.46Å | 1.46Å | |
| C4 | O1 | sing | 1.36Å | 1.34Å | |
| O1 | C11 | sing | 1.43Å | 1.42Å | |
| C11 | C12 | sing | 1.54Å | 1.54Å | |
| C12 | C13 | sing | 1.54Å | 1.54Å | |
| C13 | C14 | sing | 1.54Å | 1.53Å | |
| C13 | N6 | sing | 1.46Å | 1.45Å | |
| N6 | C15 | sing | 1.46Å | 1.45Å | |
| N6 | C16 | sing | 1.35Å | 1.35Å | |
| C16 | O2 | doub | 1.21Å | 1.23Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C11 | C19 | sing | 1.53Å | 1.51Å | |
| N1 | C3 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | C14 | sing | 1.54Å | 1.56Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | N2 | C1 | 105.6° | 108.8° |
| N2 | N1 | C3 | 111.0° | 107.5° |
| N2 | N1 | C6 | 127.0° | 133.5° |
| N2 | C1 | C2 | 111.1° | 109.0° |
| N2 | C1 | H1 | 124.4° | 125.4° |
| C1 | C2 | C3 | 106.6° | 107.6° |
| C2 | C1 | H1 | 124.5° | 125.6° |
| C1 | C2 | H2 | 126.7° | 126.1° |
| C2 | C3 | C4 | 135.9° | 133.7° |
| C2 | C3 | N1 | 105.6° | 107.0° |
| C3 | C2 | H2 | 126.7° | 126.2° |
| C3 | C4 | N3 | 119.6° | 119.6° |
| C3 | C4 | O1 | 117.3° | 120.2° |
| C4 | C3 | N1 | 118.4° | 119.3° |
| C4 | N3 | C5 | 121.0° | 121.1° |
| N3 | C4 | O1 | 123.1° | 120.2° |
| N3 | C5 | C6 | 121.8° | 121.2° |
| N3 | C5 | C7 | 115.5° | 119.4° |
| C6 | C5 | C7 | 122.5° | 119.4° |
| C5 | C6 | N1 | 117.2° | 119.8° |
| C5 | C6 | H3 | 121.4° | 120.1° |
| C5 | C7 | C8 | 130.2° | 126.2° |
| C5 | C7 | C9 | 125.7° | 126.2° |
| C7 | C8 | N4 | 106.8° | 107.6° |
| C8 | C7 | C9 | 103.8° | 107.6° |
| C7 | C8 | H4 | 126.6° | 126.2° |
| C8 | N4 | N5 | 112.2° | 108.2° |
| C8 | N4 | C10 | 128.5° | 125.9° |
| N4 | C8 | H4 | 126.6° | 126.2° |
| N4 | N5 | C9 | 104.4° | 108.5° |
| N5 | N4 | C10 | 119.3° | 125.9° |
| N5 | C9 | C7 | 112.8° | 108.1° |
| N5 | C9 | H5 | 123.6° | 125.9° |
| N4 | C10 | H6 | 109.5° | 109.4° |
| N4 | C10 | H8 | 109.4° | 109.5° |
| N4 | C10 | H7 | 109.4° | 109.5° |
| C4 | O1 | C11 | 118.4° | 117.0° |
| O1 | C11 | C12 | 112.3° | 113.6° |
| O1 | C11 | C19 | 111.8° | 112.9° |
| O1 | C11 | C14 | 115.9° | 113.7° |
| C11 | C12 | C13 | 86.5° | 87.1° |
| C12 | C11 | C19 | 114.3° | 113.6° |
| C12 | C11 | C14 | 86.3° | 87.1° |
| C11 | C12 | H10 | 114.9° | 113.6° |
| C11 | C12 | H9 | 114.9° | 113.7° |
| C12 | C13 | C14 | 87.3° | 87.1° |
| C12 | C13 | N6 | 117.2° | 113.6° |
| C12 | C13 | H11 | 110.9° | 113.7° |
| C13 | C12 | H10 | 114.8° | 113.6° |
| C13 | C12 | H9 | 114.9° | 113.6° |
| C14 | C13 | N6 | 115.8° | 113.7° |
| C13 | C14 | C11 | 86.2° | 87.1° |
| C14 | C13 | H11 | 111.0° | 113.6° |
| C13 | C14 | H13 | 115.0° | 113.6° |
| C13 | C14 | H12 | 115.0° | 113.7° |
| C13 | N6 | C15 | 116.9° | 120.0° |
| C13 | N6 | C16 | 119.7° | 120.0° |
| N6 | C13 | H11 | 112.3° | 112.9° |
| C15 | N6 | C16 | 123.3° | 120.0° |
| N6 | C15 | H14 | 109.5° | 109.5° |
| N6 | C15 | H15 | 109.4° | 109.5° |
| N6 | C15 | H16 | 109.5° | 109.5° |
| N6 | C16 | O2 | 122.4° | 120.0° |
| N6 | C16 | C17 | 116.7° | 120.0° |
| O2 | C16 | C17 | 120.9° | 120.0° |
| C16 | C17 | C18 | 110.9° | 109.5° |
| C16 | C17 | H18 | 109.1° | 109.5° |
| C16 | C17 | H17 | 109.1° | 109.5° |
| C18 | C17 | H18 | 109.1° | 109.5° |
| C18 | C17 | H17 | 109.1° | 109.4° |
| C17 | C18 | H21 | 109.5° | 109.5° |
| C17 | C18 | H20 | 109.5° | 109.5° |
| C17 | C18 | H19 | 109.5° | 109.5° |
| C19 | C11 | C14 | 114.0° | 113.6° |
| C11 | C19 | H23 | 109.5° | 109.5° |
| C11 | C19 | H24 | 109.5° | 109.4° |
| C11 | C19 | H22 | 109.5° | 109.5° |
| C3 | N1 | C6 | 121.8° | 119.0° |
| N1 | C6 | H3 | 121.4° | 120.1° |
| C7 | C9 | H5 | 123.6° | 126.0° |
| C11 | C14 | H13 | 114.9° | 113.6° |
| C11 | C14 | H12 | 114.9° | 113.6° |
| H6 | C10 | H8 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.4° | 109.4° |
| H8 | C10 | H7 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.4° |
| H14 | C15 | H16 | 109.5° | 109.4° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H18 | C17 | H17 | 109.5° | 109.5° |
| H10 | C12 | H9 | 109.5° | 112.9° |
| H13 | C14 | H12 | 109.4° | 112.9° |
| H21 | C18 | H20 | 109.5° | 109.4° |
| H21 | C18 | H19 | 109.5° | 109.5° |
| H20 | C18 | H19 | 109.4° | 109.5° |
| H23 | C19 | H24 | 109.5° | 109.5° |
| H23 | C19 | H22 | 109.5° | 109.5° |
| H24 | C19 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | N2 | C1 | C2 | 0.3° | 0.0° |
| N2 | N1 | C3 | C2 | 1.9° | 0.1° |
| N2 | N1 | C3 | C4 | 177.1° | 180.0° |
| N2 | N1 | C6 | C5 | 178.6° | 179.9° |
| N2 | N1 | C3 | C6 | 175.4° | 179.7° |
| N2 | N1 | C6 | H3 | 1.4° | 0.1° |
| N1 | N2 | C1 | H1 | 179.7° | 179.9° |
| N2 | C1 | C2 | H1 | 180.0° | 179.9° |
| N2 | C1 | C2 | C3 | 0.9° | 0.0° |
| C1 | N2 | N1 | C3 | 1.4° | 0.0° |
| C1 | N2 | N1 | C6 | 176.5° | 179.6° |
| N2 | C1 | C2 | H2 | 179.1° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 177.1° | 180.0° |
| C1 | C2 | C3 | N1 | 1.6° | 0.1° |
| C2 | C3 | C4 | N1 | 178.6° | 179.9° |
| C2 | C3 | C4 | N3 | 179.2° | 180.0° |
| C2 | C3 | C4 | O1 | 1.5° | 0.1° |
| C2 | C3 | N1 | C6 | 177.3° | 179.7° |
| C3 | C2 | C1 | H1 | 179.1° | 179.9° |
| C3 | C4 | N3 | O1 | 179.3° | 179.9° |
| C3 | C4 | N3 | C5 | 0.4° | 0.1° |
| C3 | C4 | O1 | C11 | 166.1° | 178.2° |
| C4 | C3 | N1 | C6 | 1.7° | 0.3° |
| C4 | C3 | C2 | H2 | 2.9° | 0.0° |
| C4 | N3 | C5 | C6 | 2.2° | 0.1° |
| C4 | N3 | C5 | C7 | 178.0° | 180.0° |
| N3 | C4 | O1 | C11 | 14.6° | 1.9° |
| N3 | C4 | C3 | N1 | 0.6° | 0.1° |
| N3 | C5 | C6 | C7 | 175.5° | 179.8° |
| N3 | C5 | C7 | C8 | 174.6° | 0.0° |
| C5 | N3 | C4 | O1 | 179.7° | 180.0° |
| N3 | C5 | C6 | N1 | 4.3° | 0.1° |
| N3 | C5 | C7 | C9 | 1.5° | 179.7° |
| N3 | C5 | C6 | H3 | 175.7° | 179.9° |
| C6 | C5 | C7 | C8 | 1.2° | 179.9° |
| C5 | C6 | N1 | C3 | 4.0° | 0.4° |
| C5 | C6 | N1 | H3 | 180.0° | 180.0° |
| C6 | C5 | C7 | C9 | 174.3° | 0.5° |
| C5 | C7 | C8 | C9 | 174.3° | 179.7° |
| C5 | C7 | C8 | N4 | 177.2° | 180.0° |
| C5 | C7 | C9 | N5 | 177.7° | 179.9° |
| C7 | C5 | C6 | N1 | 179.9° | 179.7° |
| C7 | C5 | C6 | H3 | 0.2° | 0.3° |
| C5 | C7 | C8 | H4 | 2.8° | 0.1° |
| C5 | C7 | C9 | H5 | 2.4° | 0.0° |
| C7 | C8 | N4 | H4 | 180.0° | 179.9° |
| C7 | C8 | N4 | N5 | 2.0° | 0.2° |
| C8 | C7 | C9 | N5 | 3.0° | 0.2° |
| C7 | C8 | N4 | C10 | 179.5° | 180.0° |
| C8 | C7 | C9 | H5 | 177.0° | 179.7° |
| C8 | N4 | N5 | C10 | 178.7° | 179.8° |
| C8 | N4 | N5 | C9 | 0.1° | 0.1° |
| N4 | C8 | C7 | C9 | 2.9° | 0.3° |
| C8 | N4 | C10 | H6 | 178.4° | 90.0° |
| C8 | N4 | C10 | H8 | 61.6° | 150.0° |
| C8 | N4 | C10 | H7 | 58.5° | 30.0° |
| N4 | N5 | C9 | C7 | 1.9° | 0.1° |
| N5 | N4 | C8 | H4 | 178.0° | 179.9° |
| N5 | N4 | C10 | H6 | 0.0° | 89.8° |
| N5 | N4 | C10 | H8 | 120.0° | 30.2° |
| N5 | N4 | C10 | H7 | 120.0° | 150.2° |
| N4 | N5 | C9 | H5 | 178.2° | 179.8° |
| C9 | N5 | N4 | C10 | 178.8° | 179.9° |
| N5 | C9 | C7 | H5 | 180.0° | 179.9° |
| C10 | N4 | C8 | H4 | 0.5° | 0.1° |
| N4 | C10 | H6 | H8 | 120.0° | 120.0° |
| N4 | C10 | H6 | H7 | 120.0° | 119.9° |
| N4 | C10 | H8 | H7 | 120.0° | 120.0° |
| C4 | O1 | C11 | C12 | 156.1° | 66.0° |
| C4 | O1 | C11 | C19 | 73.9° | 65.1° |
| O1 | C4 | C3 | N1 | 180.0° | 179.8° |
| C4 | O1 | C11 | C14 | 59.1° | 163.5° |
| O1 | C11 | C12 | C19 | 128.8° | 130.8° |
| O1 | C11 | C12 | C14 | 116.5° | 114.7° |
| O1 | C11 | C12 | C13 | 143.9° | 89.2° |
| O1 | C11 | C14 | C13 | 140.5° | 89.1° |
| O1 | C11 | C19 | C14 | 133.9° | 131.4° |
| O1 | C11 | C12 | H10 | 28.1° | 156.2° |
| O1 | C11 | C12 | H9 | 100.3° | 25.3° |
| O1 | C11 | C14 | H13 | 24.7° | 25.5° |
| O1 | C11 | C14 | H12 | 103.7° | 156.3° |
| O1 | C11 | C19 | H23 | 180.0° | 76.2° |
| O1 | C11 | C19 | H24 | 60.0° | 43.8° |
| O1 | C11 | C19 | H22 | 60.0° | 163.8° |
| C11 | C12 | C13 | H10 | 115.8° | 114.6° |
| C11 | C12 | C13 | H9 | 115.8° | 114.6° |
| C12 | C11 | C14 | C13 | 27.5° | 25.4° |
| C11 | C12 | C13 | N6 | 145.5° | 89.1° |
| C12 | C11 | C19 | C14 | 97.1° | 97.5° |
| C11 | C12 | C13 | H11 | 83.7° | 140.0° |
| C11 | C12 | H10 | H9 | 131.0° | 131.3° |
| C12 | C11 | C14 | H13 | 88.4° | 140.0° |
| C12 | C11 | C14 | H12 | 143.3° | 89.2° |
| C12 | C11 | C19 | H23 | 51.0° | 54.9° |
| C12 | C11 | C19 | H24 | 69.0° | 174.9° |
| C12 | C11 | C19 | H22 | 171.0° | 65.1° |
| C12 | C13 | C14 | N6 | 119.1° | 114.6° |
| C12 | C13 | C14 | H11 | 111.4° | 114.6° |
| C12 | C13 | N6 | H11 | 130.2° | 131.3° |
| C12 | C13 | N6 | C15 | 10.6° | 16.2° |
| C12 | C13 | N6 | C16 | 167.3° | 163.7° |
| C13 | C12 | C11 | C19 | 87.4° | 140.0° |
| C13 | C12 | H10 | H9 | 131.0° | 131.2° |
| C12 | C13 | C14 | H13 | 88.2° | 140.0° |
| C12 | C13 | C14 | H12 | 143.3° | 89.1° |
| C14 | C13 | N6 | H11 | 128.9° | 131.2° |
| C14 | C13 | N6 | C15 | 90.3° | 113.7° |
| C14 | C13 | N6 | C16 | 91.8° | 66.2° |
| C13 | C14 | C11 | C19 | 87.5° | 140.0° |
| C13 | C14 | C11 | H13 | 115.8° | 114.5° |
| C13 | C14 | C11 | H12 | 115.8° | 114.6° |
| C14 | C13 | C12 | H10 | 88.1° | 89.1° |
| C14 | C13 | C12 | H9 | 143.6° | 140.0° |
| C13 | C14 | H13 | H12 | 131.2° | 131.3° |
| C13 | N6 | C15 | C16 | 177.8° | 179.9° |
| C13 | N6 | C16 | O2 | 0.8° | 0.1° |
| C13 | N6 | C16 | C17 | 177.9° | 180.0° |
| N6 | C13 | C14 | C11 | 146.6° | 89.1° |
| C13 | N6 | C15 | H14 | 180.0° | 89.6° |
| C13 | N6 | C15 | H15 | 60.0° | 150.4° |
| C13 | N6 | C15 | H16 | 60.0° | 30.4° |
| N6 | C13 | C12 | H10 | 29.7° | 156.3° |
| N6 | C13 | C12 | H9 | 98.6° | 25.5° |
| N6 | C13 | C14 | H13 | 30.8° | 25.4° |
| N6 | C13 | C14 | H12 | 97.6° | 156.3° |
| C15 | N6 | C16 | O2 | 176.9° | 180.0° |
| C15 | N6 | C16 | C17 | 4.4° | 0.1° |
| C15 | N6 | C13 | H11 | 140.8° | 115.0° |
| N6 | C15 | H14 | H15 | 120.0° | 120.0° |
| N6 | C15 | H14 | H16 | 120.0° | 120.0° |
| N6 | C15 | H15 | H16 | 120.0° | 120.0° |
| N6 | C16 | O2 | C17 | 178.6° | 179.9° |
| N6 | C16 | C17 | C18 | 132.5° | 180.0° |
| C16 | N6 | C13 | H11 | 37.1° | 65.0° |
| C16 | N6 | C15 | H14 | 2.2° | 90.4° |
| C16 | N6 | C15 | H15 | 122.2° | 29.5° |
| C16 | N6 | C15 | H16 | 117.8° | 149.6° |
| N6 | C16 | C17 | H18 | 12.3° | 60.0° |
| N6 | C16 | C17 | H17 | 107.3° | 60.0° |
| O2 | C16 | C17 | C18 | 46.2° | 0.0° |
| O2 | C16 | C17 | H18 | 166.4° | 120.0° |
| O2 | C16 | C17 | H17 | 74.0° | 119.9° |
| C16 | C17 | C18 | H18 | 120.2° | 120.0° |
| C16 | C17 | C18 | H17 | 120.2° | 120.0° |
| C16 | C17 | H18 | H17 | 119.3° | 120.1° |
| C16 | C17 | C18 | H21 | 180.0° | 60.0° |
| C16 | C17 | C18 | H20 | 60.0° | 60.0° |
| C16 | C17 | C18 | H19 | 60.0° | 180.0° |
| C18 | C17 | H18 | H17 | 119.3° | 119.9° |
| C17 | C18 | H21 | H20 | 120.0° | 120.0° |
| C17 | C18 | H21 | H19 | 120.0° | 120.0° |
| C17 | C18 | H20 | H19 | 120.0° | 120.0° |
| C19 | C11 | C12 | H10 | 156.8° | 25.5° |
| C19 | C11 | C12 | H9 | 28.5° | 105.4° |
| C19 | C11 | C14 | H13 | 156.7° | 105.5° |
| C19 | C11 | C14 | H12 | 28.3° | 25.4° |
| C11 | C19 | H23 | H24 | 120.0° | 120.0° |
| C11 | C19 | H23 | H22 | 120.0° | 120.0° |
| C11 | C19 | H24 | H22 | 120.0° | 120.0° |
| C3 | N1 | C6 | H3 | 176.0° | 179.6° |
| N1 | C3 | C2 | H2 | 178.4° | 179.9° |
| C9 | C7 | C8 | H4 | 177.1° | 179.8° |
| C11 | C14 | C13 | H11 | 83.9° | 140.0° |
| C14 | C11 | C12 | H10 | 88.4° | 89.1° |
| C14 | C11 | C12 | H9 | 143.2° | 140.0° |
| C11 | C14 | H13 | H12 | 131.1° | 131.2° |
| C14 | C11 | C19 | H23 | 46.1° | 152.4° |
| C14 | C11 | C19 | H24 | 166.1° | 87.6° |
| C14 | C11 | C19 | H22 | 73.9° | 32.4° |
| H6 | C10 | H8 | H7 | 120.0° | 120.0° |
| H11 | C13 | C12 | H10 | 160.5° | 25.4° |
| H11 | C13 | C12 | H9 | 32.1° | 105.4° |
| H11 | C13 | C14 | H13 | 160.4° | 105.4° |
| H11 | C13 | C14 | H12 | 31.9° | 25.5° |
| H14 | C15 | H15 | H16 | 120.0° | 119.9° |
| H18 | C17 | C18 | H21 | 59.8° | 180.0° |
| H18 | C17 | C18 | H20 | 179.8° | 60.0° |
| H18 | C17 | C18 | H19 | 60.3° | 60.0° |
| H17 | C17 | C18 | H21 | 59.8° | 60.0° |
| H17 | C17 | C18 | H20 | 60.3° | 180.0° |
| H17 | C17 | C18 | H19 | 179.8° | 60.0° |
| H1 | C1 | C2 | H2 | 0.9° | 0.1° |
| H21 | C18 | H20 | H19 | 120.0° | 120.0° |
| H23 | C19 | H24 | H22 | 120.0° | 120.0° |
