30M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C6 | doub | 1.22Å | 1.24Å | |
| N5 | C6 | sing | 1.35Å | 1.34Å | |
| N5 | C4 | sing | 1.46Å | 1.48Å | |
| C6 | C7 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.45Å | 1.42Å | Aromatic |
| C7 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C13 | C8 | doub | 1.40Å | 1.43Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.42Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.47Å | |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| C9 | N1 | sing | 1.37Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | C14 | sing | 1.47Å | 1.45Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | N18 | sing | 1.47Å | 1.45Å | |
| O20 | C19 | doub | 1.21Å | 1.27Å | |
| N18 | C19 | sing | 1.35Å | 1.32Å | |
| C19 | C22 | sing | 1.51Å | 1.49Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| N18 | H8 | sing | 0.97Å | 1.00Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| C10 | H18 | sing | 1.08Å | 1.08Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C13 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C6 | N5 | 121.4° | 121.5° |
| O21 | C6 | C7 | 123.3° | 121.6° |
| C6 | N5 | C4 | 122.7° | 122.3° |
| N5 | C6 | C7 | 115.0° | 116.9° |
| C6 | N5 | H17 | 118.6° | 118.8° |
| N5 | C4 | C3 | 110.2° | 112.7° |
| N5 | C4 | H3 | 109.3° | 108.9° |
| N5 | C4 | H4 | 109.3° | 108.7° |
| C4 | N5 | H17 | 118.6° | 118.9° |
| C6 | C7 | C8 | 130.5° | 132.2° |
| C6 | C7 | C2 | 120.9° | 120.9° |
| C4 | C3 | C2 | 108.6° | 108.9° |
| C4 | C3 | H1 | 109.7° | 109.6° |
| C4 | C3 | H2 | 109.7° | 109.7° |
| C3 | C4 | H3 | 109.3° | 108.9° |
| C3 | C4 | H4 | 109.3° | 108.9° |
| C8 | C7 | C2 | 108.3° | 106.8° |
| C7 | C8 | C13 | 135.9° | 133.2° |
| C7 | C8 | C9 | 106.2° | 105.6° |
| C7 | C2 | C3 | 122.3° | 120.8° |
| C7 | C2 | N1 | 109.3° | 109.5° |
| C8 | C13 | C12 | 118.5° | 116.9° |
| C13 | C8 | C9 | 117.9° | 121.2° |
| C8 | C13 | H21 | 120.8° | 121.5° |
| C13 | C12 | C11 | 121.1° | 121.9° |
| C13 | C12 | H20 | 119.5° | 119.0° |
| C12 | C13 | H21 | 120.7° | 121.6° |
| C8 | C9 | N1 | 107.0° | 107.7° |
| C8 | C9 | C10 | 123.6° | 120.7° |
| C3 | C2 | N1 | 128.2° | 129.6° |
| C2 | C3 | H1 | 109.7° | 109.6° |
| C2 | C3 | H2 | 109.7° | 109.5° |
| C12 | C11 | C10 | 120.8° | 122.2° |
| C12 | C11 | H19 | 119.6° | 119.0° |
| C11 | C12 | H20 | 119.5° | 119.1° |
| C2 | N1 | C9 | 109.2° | 110.2° |
| C2 | N1 | C14 | 129.0° | 124.9° |
| N1 | C9 | C10 | 129.4° | 131.6° |
| C9 | N1 | C14 | 121.8° | 124.9° |
| C9 | C10 | C11 | 118.1° | 117.1° |
| C9 | C10 | H18 | 120.9° | 121.4° |
| N1 | C14 | C15 | 112.5° | 109.5° |
| N1 | C14 | H15 | 108.7° | 109.5° |
| N1 | C14 | H16 | 108.7° | 109.5° |
| C11 | C10 | H18 | 120.9° | 121.5° |
| C10 | C11 | H19 | 119.6° | 118.9° |
| C14 | C15 | C16 | 115.2° | 109.5° |
| C14 | C15 | H13 | 108.0° | 109.5° |
| C14 | C15 | H14 | 108.0° | 109.5° |
| C15 | C14 | H15 | 108.7° | 109.5° |
| C15 | C14 | H16 | 108.7° | 109.5° |
| C15 | C16 | C17 | 113.3° | 109.5° |
| C15 | C16 | H11 | 108.5° | 109.5° |
| C15 | C16 | H12 | 108.5° | 109.4° |
| C16 | C15 | H13 | 108.0° | 109.5° |
| C16 | C15 | H14 | 108.1° | 109.4° |
| C16 | C17 | N18 | 112.4° | 109.5° |
| C16 | C17 | H9 | 108.7° | 109.5° |
| C16 | C17 | H10 | 108.7° | 109.4° |
| C17 | C16 | H11 | 108.5° | 109.5° |
| C17 | C16 | H12 | 108.5° | 109.5° |
| C17 | N18 | C19 | 123.8° | 120.0° |
| C17 | N18 | H8 | 118.1° | 120.0° |
| N18 | C17 | H9 | 108.8° | 109.5° |
| N18 | C17 | H10 | 108.8° | 109.5° |
| O20 | C19 | N18 | 120.5° | 120.0° |
| O20 | C19 | C22 | 120.9° | 119.9° |
| N18 | C19 | C22 | 118.5° | 120.0° |
| C19 | N18 | H8 | 118.1° | 120.0° |
| C19 | C22 | H5 | 109.5° | 109.5° |
| C19 | C22 | H6 | 109.5° | 109.4° |
| C19 | C22 | H7 | 109.5° | 109.5° |
| H1 | C3 | H2 | 109.5° | 109.6° |
| H3 | C4 | H4 | 109.5° | 108.8° |
| H5 | C22 | H6 | 109.4° | 109.5° |
| H5 | C22 | H7 | 109.5° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C6 | N5 | C7 | 175.4° | 179.9° |
| O21 | C6 | N5 | C4 | 171.9° | 172.3° |
| O21 | C6 | C7 | C8 | 9.5° | 13.3° |
| O21 | C6 | C7 | C2 | 163.1° | 166.8° |
| O21 | C6 | N5 | H17 | 8.0° | 7.5° |
| C6 | N5 | C4 | H17 | 180.0° | 179.8° |
| C6 | N5 | C4 | C3 | 44.5° | 38.9° |
| N5 | C6 | C7 | C8 | 175.2° | 166.7° |
| N5 | C6 | C7 | C2 | 12.1° | 13.1° |
| C6 | N5 | C4 | H3 | 75.6° | 159.8° |
| C6 | N5 | C4 | H4 | 164.6° | 81.8° |
| C4 | N5 | C6 | C7 | 12.7° | 7.8° |
| N5 | C4 | C3 | H3 | 120.1° | 120.9° |
| N5 | C4 | C3 | H4 | 120.1° | 120.7° |
| N5 | C4 | C3 | C2 | 48.9° | 46.6° |
| N5 | C4 | C3 | H1 | 168.8° | 73.2° |
| N5 | C4 | C3 | H2 | 71.0° | 166.5° |
| N5 | C4 | H3 | H4 | 119.7° | 118.3° |
| C6 | C7 | C8 | C2 | 173.3° | 179.9° |
| C6 | C7 | C8 | C13 | 5.7° | 0.1° |
| C6 | C7 | C8 | C9 | 172.8° | 179.8° |
| C6 | C7 | C2 | C3 | 1.9° | 0.3° |
| C6 | C7 | C2 | N1 | 173.7° | 180.0° |
| C7 | C6 | N5 | H17 | 167.3° | 172.4° |
| C4 | C3 | C2 | C7 | 29.5° | 29.3° |
| C4 | C3 | C2 | H1 | 119.9° | 119.8° |
| C4 | C3 | C2 | H2 | 119.9° | 120.0° |
| C4 | C3 | C2 | N1 | 155.7° | 150.4° |
| C4 | C3 | H1 | H2 | 120.4° | 120.3° |
| C3 | C4 | H3 | H4 | 119.7° | 118.5° |
| C3 | C4 | N5 | H17 | 135.5° | 141.3° |
| C7 | C8 | C13 | C9 | 178.4° | 179.6° |
| C7 | C8 | C13 | C12 | 178.2° | 179.9° |
| C8 | C7 | C2 | C3 | 176.0° | 179.6° |
| C8 | C7 | C2 | N1 | 0.4° | 0.1° |
| C7 | C8 | C9 | N1 | 0.5° | 0.5° |
| C7 | C8 | C9 | C10 | 179.8° | 179.9° |
| C7 | C8 | C13 | H21 | 1.8° | 0.2° |
| C2 | C7 | C8 | C13 | 179.1° | 180.0° |
| C2 | C7 | C8 | C9 | 0.5° | 0.4° |
| C7 | C2 | C3 | N1 | 174.8° | 179.7° |
| C7 | C2 | N1 | C9 | 0.0° | 0.1° |
| C7 | C2 | N1 | C14 | 179.1° | 179.9° |
| C7 | C2 | C3 | H1 | 149.3° | 90.6° |
| C7 | C2 | C3 | H2 | 90.4° | 149.2° |
| C8 | C13 | C12 | H21 | 180.0° | 179.8° |
| C8 | C13 | C12 | C11 | 0.3° | 0.5° |
| C13 | C8 | C9 | N1 | 179.4° | 179.8° |
| C13 | C8 | C9 | C10 | 1.0° | 0.2° |
| C8 | C13 | C12 | H20 | 179.6° | 179.8° |
| C12 | C13 | C8 | C9 | 0.2° | 0.4° |
| C13 | C12 | C11 | H20 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 0.7° | 0.2° |
| C13 | C12 | C11 | H19 | 179.3° | 179.8° |
| C8 | C9 | N1 | C2 | 0.3° | 0.4° |
| C8 | C9 | N1 | C10 | 179.6° | 179.6° |
| C8 | C9 | N1 | C14 | 178.8° | 179.6° |
| C8 | C9 | C10 | C11 | 2.0° | 0.0° |
| C8 | C9 | C10 | H18 | 178.0° | 179.9° |
| C9 | C8 | C13 | H21 | 179.8° | 179.8° |
| C3 | C2 | N1 | C9 | 175.4° | 179.9° |
| C3 | C2 | N1 | C14 | 5.6° | 0.2° |
| C2 | C3 | H1 | H2 | 120.4° | 120.2° |
| C2 | C3 | C4 | H3 | 71.2° | 167.5° |
| C2 | C3 | C4 | H4 | 169.0° | 74.1° |
| C12 | C11 | C10 | C9 | 1.8° | 0.0° |
| C12 | C11 | C10 | H19 | 180.0° | 180.0° |
| C12 | C11 | C10 | H18 | 178.2° | 179.9° |
| C11 | C12 | C13 | H21 | 179.6° | 179.8° |
| C2 | N1 | C9 | C14 | 179.2° | 180.0° |
| C2 | N1 | C9 | C10 | 180.0° | 179.9° |
| C2 | N1 | C14 | C15 | 101.2° | 90.0° |
| N1 | C2 | C3 | H1 | 35.9° | 89.8° |
| N1 | C2 | C3 | H2 | 84.4° | 30.4° |
| C2 | N1 | C14 | H15 | 138.3° | 30.0° |
| C2 | N1 | C14 | H16 | 19.2° | 150.0° |
| N1 | C9 | C10 | C11 | 178.5° | 179.5° |
| C9 | N1 | C14 | C15 | 79.8° | 90.0° |
| C9 | N1 | C14 | H15 | 40.6° | 150.0° |
| C9 | N1 | C14 | H16 | 159.7° | 30.0° |
| N1 | C9 | C10 | H18 | 1.5° | 0.4° |
| C10 | C9 | N1 | C14 | 0.8° | 0.1° |
| C9 | C10 | C11 | H18 | 180.0° | 179.9° |
| C9 | C10 | C11 | H19 | 178.2° | 179.9° |
| N1 | C14 | C15 | H15 | 120.4° | 120.0° |
| N1 | C14 | C15 | H16 | 120.5° | 120.0° |
| N1 | C14 | C15 | C16 | 66.0° | 180.0° |
| N1 | C14 | C15 | H13 | 54.8° | 60.0° |
| N1 | C14 | C15 | H14 | 173.2° | 60.0° |
| N1 | C14 | H15 | H16 | 118.7° | 120.0° |
| C10 | C11 | C12 | H20 | 179.4° | 180.0° |
| C14 | C15 | C16 | H13 | 120.8° | 120.0° |
| C14 | C15 | C16 | H14 | 120.8° | 120.0° |
| C14 | C15 | C16 | C17 | 169.0° | 180.0° |
| C14 | C15 | C16 | H11 | 48.5° | 60.0° |
| C14 | C15 | C16 | H12 | 70.4° | 60.0° |
| C14 | C15 | H13 | H14 | 117.4° | 120.1° |
| C15 | C14 | H15 | H16 | 118.6° | 120.0° |
| C15 | C16 | C17 | H11 | 120.5° | 120.0° |
| C15 | C16 | C17 | H12 | 120.5° | 120.0° |
| C15 | C16 | C17 | N18 | 62.2° | 180.0° |
| C15 | C16 | C17 | H9 | 58.2° | 60.0° |
| C15 | C16 | C17 | H10 | 177.4° | 60.0° |
| C15 | C16 | H11 | H12 | 118.2° | 119.9° |
| C16 | C15 | H13 | H14 | 117.4° | 119.9° |
| C16 | C15 | C14 | H15 | 173.6° | 60.0° |
| C16 | C15 | C14 | H16 | 54.5° | 60.0° |
| C16 | C17 | N18 | H9 | 120.4° | 120.0° |
| C16 | C17 | N18 | H10 | 120.4° | 119.9° |
| C16 | C17 | N18 | C19 | 106.1° | 180.0° |
| C16 | C17 | N18 | H8 | 73.9° | 0.1° |
| C16 | C17 | H9 | H10 | 118.7° | 120.0° |
| C17 | C16 | H11 | H12 | 118.3° | 120.0° |
| C17 | C16 | C15 | H13 | 70.1° | 60.0° |
| C17 | C16 | C15 | H14 | 48.2° | 60.0° |
| C17 | N18 | C19 | O20 | 3.8° | 0.1° |
| C17 | N18 | C19 | H8 | 180.0° | 179.9° |
| C17 | N18 | C19 | C22 | 175.8° | 180.0° |
| N18 | C17 | H9 | H10 | 118.7° | 120.0° |
| N18 | C17 | C16 | H11 | 177.3° | 60.0° |
| N18 | C17 | C16 | H12 | 58.4° | 60.1° |
| O20 | C19 | N18 | C22 | 179.5° | 179.9° |
| O20 | C19 | C22 | H5 | 0.0° | 0.0° |
| O20 | C19 | C22 | H6 | 120.0° | 120.1° |
| O20 | C19 | C22 | H7 | 120.0° | 120.0° |
| O20 | C19 | N18 | H8 | 176.2° | 180.0° |
| N18 | C19 | C22 | H5 | 179.5° | 180.0° |
| N18 | C19 | C22 | H6 | 60.5° | 60.0° |
| N18 | C19 | C22 | H7 | 59.5° | 59.9° |
| C19 | N18 | C17 | H9 | 133.5° | 59.9° |
| C19 | N18 | C17 | H10 | 14.3° | 60.1° |
| C19 | C22 | H5 | H6 | 120.0° | 120.0° |
| C19 | C22 | H5 | H7 | 120.0° | 120.0° |
| C19 | C22 | H6 | H7 | 120.0° | 119.9° |
| C22 | C19 | N18 | H8 | 4.3° | 0.1° |
| H1 | C3 | C4 | H3 | 48.7° | 47.6° |
| H1 | C3 | C4 | H4 | 71.1° | 166.1° |
| H2 | C3 | C4 | H3 | 169.0° | 72.6° |
| H2 | C3 | C4 | H4 | 49.1° | 45.8° |
| H3 | C4 | N5 | H17 | 104.4° | 20.4° |
| H4 | C4 | N5 | H17 | 15.4° | 98.0° |
| H5 | C22 | H6 | H7 | 120.0° | 120.0° |
| H8 | N18 | C17 | H9 | 46.5° | 120.0° |
| H8 | N18 | C17 | H10 | 165.7° | 120.0° |
| H9 | C17 | C16 | H11 | 62.3° | 180.0° |
| H9 | C17 | C16 | H12 | 178.8° | 60.0° |
| H10 | C17 | C16 | H11 | 56.8° | 60.0° |
| H10 | C17 | C16 | H12 | 62.1° | 180.0° |
| H11 | C16 | C15 | H13 | 169.3° | 180.0° |
| H11 | C16 | C15 | H14 | 72.3° | 60.0° |
| H12 | C16 | C15 | H13 | 50.4° | 60.0° |
| H12 | C16 | C15 | H14 | 168.8° | 180.0° |
| H13 | C15 | C14 | H15 | 65.6° | 180.0° |
| H13 | C15 | C14 | H16 | 175.3° | 60.0° |
| H14 | C15 | C14 | H15 | 52.7° | 60.0° |
| H14 | C15 | C14 | H16 | 66.4° | 180.0° |
| H18 | C10 | C11 | H19 | 1.8° | 0.0° |
| H19 | C11 | C12 | H20 | 0.6° | 0.1° |
| H20 | C12 | C13 | H21 | 0.4° | 0.1° |
