0M2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C2 | sing | 1.52Å | 1.52Å | |
| C6 | N9 | sing | 1.48Å | 1.49Å | |
| C5 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C2 | sing | 1.48Å | 1.53Å | |
| N12 | C10 | sing | 1.40Å | 1.36Å | |
| N12 | C7 | sing | 1.40Å | 1.37Å | |
| C20 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | N9 | sing | 1.47Å | 1.49Å | |
| C15 | C19 | sing | 1.53Å | 1.55Å | |
| C2 | C1 | doub | 1.34Å | 1.36Å | |
| N9 | C4 | sing | 1.48Å | 1.49Å | |
| O22 | C19 | sing | 1.43Å | 1.43Å | |
| C1 | C4 | sing | 1.52Å | 1.50Å | |
| C1 | C3 | sing | 1.48Å | 1.53Å | |
| C7 | C3 | doub | 1.40Å | 1.43Å | Aromatic |
| C7 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C3 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| N12 | H8 | sing | 0.97Å | 1.00Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| O22 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C6 | N9 | 103.8° | 105.6° |
| C6 | C2 | C5 | 122.5° | 124.1° |
| C6 | C2 | C1 | 110.3° | 108.9° |
| C2 | C6 | H3 | 110.9° | 110.3° |
| C2 | C6 | H4 | 110.9° | 110.2° |
| C6 | N9 | C15 | 118.4° | 111.0° |
| C6 | N9 | C4 | 106.6° | 103.2° |
| N9 | C6 | H3 | 110.9° | 110.0° |
| N9 | C6 | H4 | 110.9° | 110.4° |
| C11 | C5 | C10 | 117.9° | 119.7° |
| C11 | C5 | C2 | 117.7° | 119.4° |
| C5 | C11 | C17 | 121.4° | 119.9° |
| C5 | C11 | H7 | 119.3° | 120.0° |
| C10 | C5 | C2 | 123.1° | 120.8° |
| C5 | C10 | N12 | 124.2° | 120.7° |
| C5 | C10 | C16 | 120.0° | 119.6° |
| C5 | C2 | C1 | 126.4° | 127.0° |
| C10 | N12 | C7 | 128.0° | 120.4° |
| N12 | C10 | C16 | 115.5° | 119.6° |
| C10 | N12 | H8 | 116.0° | 119.7° |
| N12 | C7 | C3 | 124.3° | 120.8° |
| N12 | C7 | C13 | 114.8° | 119.5° |
| C7 | N12 | H8 | 116.0° | 119.8° |
| C16 | C20 | C17 | 120.1° | 120.3° |
| C20 | C16 | C10 | 120.8° | 120.1° |
| C20 | C16 | H13 | 119.6° | 120.0° |
| C16 | C20 | H17 | 120.0° | 119.9° |
| C20 | C17 | C11 | 119.5° | 120.2° |
| C20 | C17 | H14 | 120.2° | 119.9° |
| C17 | C20 | H17 | 120.0° | 119.8° |
| C10 | C16 | H13 | 119.6° | 119.9° |
| C17 | C11 | H7 | 119.3° | 120.1° |
| C11 | C17 | H14 | 120.3° | 119.9° |
| N9 | C15 | C19 | 117.0° | 109.5° |
| C15 | N9 | C4 | 117.7° | 110.7° |
| N9 | C15 | H11 | 107.6° | 109.5° |
| N9 | C15 | H12 | 107.5° | 109.4° |
| C15 | C19 | O22 | 107.2° | 109.5° |
| C15 | C19 | C21 | 111.2° | 109.5° |
| C19 | C15 | H11 | 107.5° | 109.5° |
| C19 | C15 | H12 | 107.6° | 109.5° |
| C15 | C19 | H16 | 109.5° | 109.5° |
| C2 | C1 | C4 | 109.5° | 108.8° |
| C2 | C1 | C3 | 129.9° | 127.0° |
| N9 | C4 | C1 | 104.6° | 105.5° |
| N9 | C4 | H1 | 110.7° | 110.2° |
| N9 | C4 | H2 | 110.7° | 110.3° |
| O22 | C19 | C21 | 108.0° | 109.5° |
| O22 | C19 | H16 | 111.1° | 109.5° |
| C19 | O22 | H21 | 109.5° | 114.0° |
| C4 | C1 | C3 | 120.5° | 124.2° |
| C1 | C4 | H1 | 110.7° | 110.2° |
| C1 | C4 | H2 | 110.7° | 110.3° |
| C1 | C3 | C7 | 123.3° | 120.9° |
| C1 | C3 | C8 | 118.5° | 119.4° |
| C3 | C7 | C13 | 120.8° | 119.7° |
| C7 | C3 | C8 | 118.0° | 119.7° |
| C7 | C13 | C18 | 119.8° | 120.1° |
| C7 | C13 | H9 | 120.1° | 120.0° |
| C21 | C19 | H16 | 109.8° | 109.5° |
| C19 | C21 | H18 | 109.5° | 109.5° |
| C19 | C21 | H19 | 109.5° | 109.5° |
| C19 | C21 | H20 | 109.5° | 109.5° |
| C3 | C8 | C14 | 120.5° | 119.9° |
| C3 | C8 | H5 | 119.8° | 120.0° |
| C13 | C18 | C14 | 119.7° | 120.3° |
| C18 | C13 | H9 | 120.1° | 120.0° |
| C13 | C18 | H15 | 120.2° | 119.9° |
| C8 | C14 | C18 | 120.9° | 120.2° |
| C14 | C8 | H5 | 119.7° | 120.0° |
| C8 | C14 | H10 | 119.5° | 119.9° |
| C18 | C14 | H10 | 119.5° | 119.9° |
| C14 | C18 | H15 | 120.1° | 119.8° |
| H1 | C4 | H2 | 109.5° | 110.2° |
| H3 | C6 | H4 | 109.4° | 110.3° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H18 | C21 | H19 | 109.5° | 109.5° |
| H18 | C21 | H20 | 109.5° | 109.4° |
| H19 | C21 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C6 | N9 | H3 | 119.1° | 118.9° |
| C2 | C6 | N9 | H4 | 119.1° | 119.1° |
| C6 | C2 | C5 | C11 | 23.9° | 35.2° |
| C6 | C2 | C5 | C10 | 168.9° | 144.0° |
| C6 | C2 | C5 | C1 | 168.8° | 180.0° |
| C2 | C6 | N9 | C15 | 156.4° | 91.6° |
| C2 | C6 | N9 | C4 | 21.0° | 27.0° |
| C6 | C2 | C1 | C4 | 2.8° | 0.0° |
| C6 | C2 | C1 | C3 | 179.1° | 179.8° |
| C2 | C6 | H3 | H4 | 122.6° | 122.0° |
| N9 | C6 | C2 | C5 | 159.0° | 162.7° |
| C6 | N9 | C15 | C4 | 130.6° | 114.0° |
| C6 | N9 | C15 | C19 | 152.0° | 170.0° |
| N9 | C6 | C2 | C1 | 11.4° | 17.3° |
| C6 | N9 | C4 | C1 | 22.7° | 27.0° |
| C6 | N9 | C4 | H1 | 142.0° | 145.9° |
| C6 | N9 | C4 | H2 | 96.5° | 92.1° |
| N9 | C6 | H3 | H4 | 122.6° | 122.0° |
| C6 | N9 | C15 | H11 | 30.9° | 50.0° |
| C6 | N9 | C15 | H12 | 86.9° | 70.0° |
| C11 | C5 | C10 | C2 | 167.2° | 179.2° |
| C11 | C5 | C10 | N12 | 179.3° | 178.6° |
| C5 | C11 | C17 | C20 | 1.7° | 0.0° |
| C11 | C5 | C10 | C16 | 6.8° | 0.8° |
| C5 | C11 | C17 | H7 | 180.0° | 179.9° |
| C11 | C5 | C2 | C1 | 144.9° | 144.8° |
| C5 | C11 | C17 | H14 | 178.3° | 180.0° |
| C5 | C10 | N12 | C16 | 174.2° | 179.5° |
| C5 | C10 | N12 | C7 | 55.8° | 62.2° |
| C5 | C10 | C16 | C20 | 4.1° | 0.5° |
| C10 | C5 | C11 | C17 | 5.6° | 0.6° |
| C10 | C5 | C2 | C1 | 22.3° | 36.0° |
| C10 | C5 | C11 | H7 | 174.4° | 179.5° |
| C5 | C10 | N12 | H8 | 124.2° | 117.6° |
| C5 | C10 | C16 | H13 | 175.9° | 179.4° |
| C2 | C5 | C10 | N12 | 12.1° | 2.2° |
| C2 | C5 | C10 | C16 | 173.9° | 178.4° |
| C2 | C5 | C11 | C17 | 173.5° | 178.7° |
| C5 | C2 | C1 | C4 | 172.8° | 180.0° |
| C5 | C2 | C1 | C3 | 10.9° | 0.2° |
| C5 | C2 | C6 | H3 | 39.9° | 78.6° |
| C5 | C2 | C6 | H4 | 81.9° | 43.5° |
| C2 | C5 | C11 | H7 | 6.5° | 1.3° |
| C10 | N12 | C7 | H8 | 180.0° | 179.9° |
| N12 | C10 | C16 | C20 | 178.6° | 178.9° |
| C10 | N12 | C7 | C3 | 44.6° | 62.3° |
| C10 | N12 | C7 | C13 | 138.5° | 116.6° |
| N12 | C10 | C16 | H13 | 1.5° | 1.1° |
| C7 | N12 | C10 | C16 | 130.0° | 117.2° |
| N12 | C7 | C3 | C1 | 1.5° | 2.1° |
| N12 | C7 | C3 | C13 | 176.6° | 178.9° |
| N12 | C7 | C3 | C8 | 176.9° | 178.1° |
| N12 | C7 | C13 | C18 | 179.6° | 178.3° |
| N12 | C7 | C13 | H9 | 0.4° | 1.6° |
| C16 | C20 | C17 | H17 | 180.0° | 179.9° |
| C20 | C16 | C10 | H13 | 180.0° | 180.0° |
| C16 | C20 | C17 | C11 | 1.2° | 0.3° |
| C16 | C20 | C17 | H14 | 178.8° | 179.7° |
| C17 | C20 | C16 | C10 | 0.1° | 0.0° |
| C20 | C17 | C11 | H14 | 180.0° | 179.9° |
| C20 | C17 | C11 | H7 | 178.3° | 180.0° |
| C17 | C20 | C16 | H13 | 180.0° | 180.0° |
| C16 | C10 | N12 | H8 | 50.0° | 62.9° |
| C10 | C16 | C20 | H17 | 180.0° | 180.0° |
| C11 | C17 | C20 | H17 | 178.8° | 179.8° |
| N9 | C15 | C19 | H11 | 121.1° | 120.0° |
| N9 | C15 | C19 | H12 | 121.1° | 120.0° |
| N9 | C15 | C19 | O22 | 169.9° | 60.0° |
| C15 | N9 | C4 | C1 | 158.6° | 91.8° |
| N9 | C15 | C19 | C21 | 52.0° | 180.0° |
| C15 | N9 | C4 | H1 | 82.2° | 27.1° |
| C15 | N9 | C4 | H2 | 39.3° | 149.1° |
| C15 | N9 | C6 | H3 | 84.5° | 149.4° |
| C15 | N9 | C6 | H4 | 37.3° | 27.5° |
| N9 | C15 | H11 | H12 | 116.6° | 120.0° |
| N9 | C15 | C19 | H16 | 69.5° | 60.0° |
| C19 | C15 | N9 | C4 | 77.4° | 76.0° |
| C15 | C19 | O22 | C21 | 119.9° | 120.0° |
| C15 | C19 | O22 | H16 | 119.6° | 120.0° |
| C15 | C19 | C21 | H16 | 121.3° | 120.0° |
| C19 | C15 | H11 | H12 | 116.6° | 120.0° |
| C15 | C19 | C21 | H18 | 180.0° | 180.0° |
| C15 | C19 | C21 | H19 | 60.0° | 60.0° |
| C15 | C19 | C21 | H20 | 60.0° | 60.0° |
| C15 | C19 | O22 | H21 | 180.0° | 180.0° |
| C2 | C1 | C4 | N9 | 16.0° | 17.3° |
| C2 | C1 | C4 | C3 | 176.7° | 179.8° |
| C2 | C1 | C3 | C7 | 14.9° | 36.3° |
| C2 | C1 | C3 | C8 | 169.8° | 143.9° |
| C2 | C1 | C4 | H1 | 135.2° | 136.3° |
| C2 | C1 | C4 | H2 | 103.2° | 101.8° |
| C1 | C2 | C6 | H3 | 130.5° | 101.5° |
| C1 | C2 | C6 | H4 | 107.7° | 136.5° |
| N9 | C4 | C1 | H1 | 119.2° | 119.0° |
| N9 | C4 | C1 | H2 | 119.2° | 119.1° |
| N9 | C4 | C1 | C3 | 167.3° | 162.5° |
| N9 | C4 | H1 | H2 | 122.2° | 122.0° |
| C4 | N9 | C6 | H3 | 140.1° | 92.0° |
| C4 | N9 | C6 | H4 | 98.2° | 146.0° |
| C4 | N9 | C15 | H11 | 161.5° | 164.0° |
| C4 | N9 | C15 | H12 | 43.6° | 44.0° |
| O22 | C19 | C21 | H16 | 121.2° | 120.0° |
| O22 | C19 | C15 | H11 | 48.8° | 180.0° |
| O22 | C19 | C15 | H12 | 69.1° | 60.0° |
| O22 | C19 | C21 | H18 | 62.6° | 60.0° |
| O22 | C19 | C21 | H19 | 177.4° | 180.0° |
| O22 | C19 | C21 | H20 | 57.4° | 59.9° |
| C4 | C1 | C3 | C7 | 161.1° | 143.9° |
| C4 | C1 | C3 | C8 | 14.3° | 35.9° |
| C1 | C4 | H1 | H2 | 122.2° | 122.0° |
| C1 | C3 | C7 | C8 | 175.3° | 179.8° |
| C1 | C3 | C7 | C13 | 175.1° | 179.0° |
| C1 | C3 | C8 | C14 | 176.1° | 179.4° |
| C3 | C1 | C4 | H1 | 48.1° | 43.5° |
| C3 | C1 | C4 | H2 | 73.5° | 78.4° |
| C1 | C3 | C8 | H5 | 3.9° | 0.6° |
| C3 | C7 | C13 | C18 | 3.4° | 0.6° |
| C7 | C3 | C8 | C14 | 0.6° | 0.4° |
| C7 | C3 | C8 | H5 | 179.4° | 179.6° |
| C3 | C7 | N12 | H8 | 135.4° | 117.5° |
| C3 | C7 | C13 | H9 | 176.6° | 179.5° |
| C13 | C7 | C3 | C8 | 0.2° | 0.8° |
| C7 | C13 | C18 | H9 | 180.0° | 179.9° |
| C7 | C13 | C18 | C14 | 5.7° | 0.1° |
| C13 | C7 | N12 | H8 | 41.4° | 63.6° |
| C7 | C13 | C18 | H15 | 174.3° | 179.9° |
| C21 | C19 | C15 | H11 | 69.2° | 60.0° |
| C21 | C19 | C15 | H12 | 173.0° | 60.0° |
| C19 | C21 | H18 | H19 | 120.0° | 120.0° |
| C19 | C21 | H18 | H20 | 120.0° | 120.0° |
| C19 | C21 | H19 | H20 | 120.0° | 120.0° |
| C21 | C19 | O22 | H21 | 60.0° | 60.0° |
| C3 | C8 | C14 | H5 | 180.0° | 180.0° |
| C3 | C8 | C14 | C18 | 1.8° | 0.1° |
| C3 | C8 | C14 | H10 | 178.2° | 179.9° |
| C13 | C18 | C14 | C8 | 5.0° | 0.3° |
| C13 | C18 | C14 | H15 | 180.0° | 180.0° |
| C13 | C18 | C14 | H10 | 175.0° | 179.7° |
| C8 | C14 | C18 | H10 | 180.0° | 180.0° |
| C8 | C14 | C18 | H15 | 175.1° | 179.8° |
| C18 | C14 | C8 | H5 | 178.2° | 179.9° |
| C14 | C18 | C13 | H9 | 174.3° | 180.0° |
| H5 | C8 | C14 | H10 | 1.8° | 0.1° |
| H7 | C11 | C17 | H14 | 1.6° | 0.1° |
| H9 | C13 | C18 | H15 | 5.7° | 0.1° |
| H10 | C14 | C18 | H15 | 5.0° | 0.2° |
| H11 | C15 | C19 | H16 | 169.4° | 60.0° |
| H12 | C15 | C19 | H16 | 51.5° | 179.9° |
| H13 | C16 | C20 | H17 | 0.0° | 0.1° |
| H14 | C17 | C20 | H17 | 1.2° | 0.3° |
| H16 | C19 | C21 | H18 | 58.7° | 60.0° |
| H16 | C19 | C21 | H19 | 61.3° | 60.0° |
| H16 | C19 | C21 | H20 | 178.7° | 180.0° |
| H16 | C19 | O22 | H21 | 60.4° | 60.0° |
| H18 | C21 | H19 | H20 | 120.0° | 120.0° |
