M97
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.54Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | C9 | sing | 1.38Å | 1.36Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| O1 | C7 | doub | 1.21Å | 1.23Å | |
| C2 | C20 | sing | 1.47Å | 1.39Å | |
| C2 | C3 | doub | 1.33Å | 1.39Å | |
| N2 | C7 | sing | 1.34Å | 1.33Å | |
| N2 | C8 | sing | 1.34Å | 1.34Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C3 | N3 | sing | 1.35Å | 1.35Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | C18 | sing | 1.36Å | 1.47Å | Aromatic |
| C4 | C1 | sing | 1.51Å | 1.49Å | |
| C4 | C10 | sing | 1.46Å | 1.37Å | Aromatic |
| C5 | N1 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.34Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C2 | sing | 1.51Å | 1.50Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | C1 | sing | 1.51Å | 1.50Å | |
| C8 | O2 | doub | 1.21Å | 1.21Å | |
| C8 | C6 | sing | 1.51Å | 1.49Å | |
| C9 | C10 | doub | 1.41Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.31Å | 1.52Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.54Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | doub | 1.32Å | 1.53Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | N3 | doub | 1.25Å | 1.33Å | Aromatic |
| C19 | C15 | sing | 1.46Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.47Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.30Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.47Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.32Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C15 | sing | 1.47Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | H1 | 111.1° | 110.6° |
| C6 | C1 | C4 | 115.9° | 110.6° |
| C1 | C6 | C2 | 112.9° | 110.6° |
| C1 | C6 | H6 | 114.8° | 110.6° |
| C6 | C1 | C7 | 102.6° | 103.6° |
| C1 | C6 | C8 | 101.4° | 103.5° |
| H1 | C1 | C4 | 100.7° | 110.5° |
| H1 | C1 | C7 | 114.4° | 110.6° |
| C9 | N1 | HN1 | 124.9° | 125.1° |
| C9 | N1 | C5 | 110.2° | 109.9° |
| N1 | C9 | C10 | 108.6° | 107.2° |
| N1 | C9 | C14 | 132.7° | 133.5° |
| HN1 | N1 | C5 | 124.9° | 125.1° |
| O1 | C7 | N2 | 126.2° | 125.4° |
| O1 | C7 | C1 | 124.3° | 125.4° |
| C20 | C2 | C3 | 110.3° | 105.7° |
| C20 | C2 | C6 | 129.5° | 127.2° |
| C2 | C20 | C19 | 102.8° | 101.6° |
| C2 | C20 | C21 | 136.8° | 140.6° |
| C2 | C3 | N3 | 106.4° | 112.3° |
| C2 | C3 | H3 | 126.8° | 123.8° |
| C3 | C2 | C6 | 120.1° | 127.1° |
| C7 | N2 | C8 | 111.9° | 114.4° |
| C7 | N2 | HN2 | 124.0° | 122.8° |
| N2 | C7 | C1 | 109.5° | 109.2° |
| C8 | N2 | HN2 | 124.0° | 122.8° |
| N2 | C8 | O2 | 126.0° | 125.4° |
| N2 | C8 | C6 | 110.6° | 109.3° |
| N3 | C3 | H3 | 126.8° | 123.9° |
| C3 | N3 | C18 | 126.3° | 133.9° |
| C3 | N3 | C19 | 108.6° | 109.4° |
| N3 | C18 | C17 | 114.0° | 121.6° |
| N3 | C18 | H18 | 123.0° | 119.2° |
| C18 | N3 | C19 | 125.1° | 116.7° |
| C1 | C4 | C10 | 123.6° | 126.5° |
| C1 | C4 | C5 | 124.7° | 126.5° |
| C4 | C1 | C7 | 112.7° | 110.7° |
| C10 | C4 | C5 | 111.7° | 107.0° |
| C4 | C10 | C9 | 104.6° | 106.0° |
| C4 | C10 | C11 | 132.3° | 134.1° |
| N1 | C5 | C4 | 104.8° | 109.9° |
| N1 | C5 | H5 | 127.6° | 125.1° |
| C4 | C5 | H5 | 127.6° | 125.0° |
| C2 | C6 | H6 | 100.8° | 110.6° |
| C2 | C6 | C8 | 115.2° | 110.6° |
| H6 | C6 | C8 | 112.3° | 110.8° |
| O2 | C8 | C6 | 123.3° | 125.4° |
| C10 | C9 | C14 | 118.7° | 119.3° |
| C9 | C10 | C11 | 123.0° | 119.9° |
| C9 | C14 | C13 | 119.1° | 119.8° |
| C9 | C14 | H14 | 120.5° | 120.1° |
| C10 | C11 | C12 | 118.0° | 119.7° |
| C10 | C11 | H11 | 121.0° | 120.1° |
| C12 | C11 | H11 | 121.0° | 120.1° |
| C11 | C12 | H12 | 120.2° | 119.7° |
| C11 | C12 | C13 | 119.6° | 120.5° |
| H12 | C12 | C13 | 120.2° | 119.8° |
| C12 | C13 | H13 | 119.2° | 119.7° |
| C12 | C13 | C14 | 121.6° | 120.6° |
| H13 | C13 | C14 | 119.2° | 119.7° |
| C13 | C14 | H14 | 120.5° | 120.1° |
| C15 | C16 | C17 | 115.1° | 115.9° |
| C15 | C16 | H16 | 122.5° | 122.0° |
| C16 | C15 | C19 | 120.3° | 116.5° |
| C16 | C15 | C23 | 122.2° | 126.7° |
| C17 | C16 | H16 | 122.5° | 122.1° |
| C16 | C17 | H17 | 119.7° | 119.0° |
| C16 | C17 | C18 | 120.6° | 121.9° |
| H17 | C17 | C18 | 119.7° | 119.1° |
| C17 | C18 | H18 | 123.0° | 119.2° |
| N3 | C19 | C15 | 124.8° | 127.4° |
| N3 | C19 | C20 | 111.9° | 111.0° |
| C15 | C19 | C20 | 123.3° | 121.5° |
| C19 | C15 | C23 | 117.5° | 116.8° |
| C19 | C20 | C21 | 120.4° | 117.8° |
| C20 | C21 | C22 | 117.1° | 121.7° |
| C20 | C21 | H21 | 121.4° | 119.2° |
| C22 | C21 | H21 | 121.5° | 119.1° |
| C21 | C22 | C23 | 122.2° | 123.7° |
| C21 | C22 | H22 | 118.9° | 118.2° |
| C23 | C22 | H22 | 118.9° | 118.1° |
| C22 | C23 | C15 | 119.4° | 118.4° |
| C22 | C23 | H23 | 120.3° | 120.8° |
| C15 | C23 | H23 | 120.3° | 120.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | H1 | C4 | 123.3° | 122.8° |
| C6 | C1 | H1 | C7 | 115.6° | 114.2° |
| C6 | C1 | C7 | O1 | 163.6° | 180.0° |
| C1 | C6 | C2 | C20 | 68.7° | 60.0° |
| C1 | C6 | C2 | C3 | 107.5° | 119.7° |
| C6 | C1 | C7 | N2 | 17.0° | 0.0° |
| C1 | C6 | C8 | N2 | 16.3° | 0.0° |
| C6 | C1 | C4 | C7 | 117.7° | 114.2° |
| C6 | C1 | C4 | C10 | 85.5° | 120.0° |
| C6 | C1 | C4 | C5 | 96.6° | 59.6° |
| C1 | C6 | C2 | H6 | 122.9° | 122.8° |
| C1 | C6 | C2 | C8 | 115.9° | 114.1° |
| C1 | C6 | H6 | C8 | 115.2° | 114.2° |
| C1 | C6 | C8 | O2 | 163.8° | 180.0° |
| H1 | C1 | C7 | O1 | 75.9° | 61.5° |
| H1 | C1 | C7 | N2 | 103.4° | 118.5° |
| H1 | C1 | C4 | C7 | 122.3° | 122.9° |
| H1 | C1 | C4 | C10 | 34.4° | 2.9° |
| H1 | C1 | C4 | C5 | 143.5° | 177.6° |
| H1 | C1 | C6 | C2 | 20.1° | 0.0° |
| H1 | C1 | C6 | H6 | 134.8° | 122.8° |
| H1 | C1 | C6 | C8 | 103.8° | 118.5° |
| C9 | N1 | HN1 | C5 | 180.0° | 179.6° |
| N1 | C9 | C10 | C4 | 1.1° | 0.4° |
| C9 | N1 | C5 | C4 | 0.1° | 0.1° |
| C9 | N1 | C5 | H5 | 179.9° | 180.0° |
| N1 | C9 | C10 | C14 | 178.8° | 180.0° |
| N1 | C9 | C10 | C11 | 179.6° | 179.9° |
| N1 | C9 | C14 | C13 | 179.2° | 178.9° |
| N1 | C9 | C14 | H14 | 0.8° | 0.0° |
| HN1 | N1 | C5 | C4 | 179.9° | 179.7° |
| HN1 | N1 | C5 | H5 | 0.2° | 0.3° |
| HN1 | N1 | C9 | C10 | 179.4° | 180.0° |
| HN1 | N1 | C9 | C14 | 0.9° | 0.1° |
| O1 | C7 | N2 | C1 | 179.3° | 180.0° |
| O1 | C7 | N2 | C8 | 173.3° | 180.0° |
| O1 | C7 | N2 | HN2 | 6.7° | 0.0° |
| O1 | C7 | C1 | C4 | 38.3° | 61.4° |
| C20 | C2 | C3 | C6 | 176.9° | 179.8° |
| C20 | C2 | C3 | N3 | 1.5° | 0.0° |
| C20 | C2 | C3 | H3 | 178.5° | 180.0° |
| C20 | C2 | C6 | H6 | 168.4° | 177.2° |
| C20 | C2 | C6 | C8 | 47.3° | 54.1° |
| C2 | C20 | C19 | N3 | 0.3° | 0.0° |
| C2 | C20 | C19 | C15 | 178.7° | 180.0° |
| C2 | C20 | C19 | C21 | 179.4° | 180.0° |
| C2 | C20 | C21 | C22 | 178.8° | 179.9° |
| C2 | C20 | C21 | H21 | 1.2° | 0.0° |
| C2 | C3 | N3 | H3 | 180.0° | 180.0° |
| C2 | C3 | N3 | C18 | 180.0° | 180.0° |
| C3 | C2 | C6 | H6 | 15.4° | 3.1° |
| C3 | C2 | C6 | C8 | 136.6° | 126.2° |
| C2 | C3 | N3 | C19 | 1.3° | 0.1° |
| C3 | C2 | C20 | C19 | 1.1° | 0.0° |
| C3 | C2 | C20 | C21 | 179.8° | 180.0° |
| C7 | N2 | C8 | HN2 | 180.0° | 180.0° |
| N2 | C7 | C1 | C4 | 142.3° | 118.6° |
| C7 | N2 | C8 | O2 | 173.9° | 180.0° |
| C7 | N2 | C8 | C6 | 6.2° | 0.0° |
| N2 | C8 | C6 | C2 | 138.5° | 118.5° |
| N2 | C8 | C6 | H6 | 106.8° | 118.5° |
| C8 | N2 | C7 | C1 | 7.4° | 0.0° |
| N2 | C8 | O2 | C6 | 179.9° | 180.0° |
| HN2 | N2 | C7 | C1 | 172.6° | 180.0° |
| HN2 | N2 | C8 | O2 | 6.2° | 0.0° |
| HN2 | N2 | C8 | C6 | 173.7° | 180.0° |
| C3 | N3 | C18 | C19 | 178.6° | 180.0° |
| N3 | C3 | C2 | C6 | 178.3° | 179.7° |
| C3 | N3 | C18 | C17 | 178.6° | 180.0° |
| C3 | N3 | C18 | H18 | 1.4° | 0.0° |
| C3 | N3 | C19 | C15 | 179.6° | 180.0° |
| C3 | N3 | C19 | C20 | 0.6° | 0.1° |
| H3 | C3 | N3 | C18 | 0.1° | 0.0° |
| H3 | C3 | C2 | C6 | 1.6° | 0.2° |
| H3 | C3 | N3 | C19 | 178.7° | 180.0° |
| N3 | C18 | C17 | C16 | 3.6° | 0.0° |
| N3 | C18 | C17 | H17 | 176.4° | 180.0° |
| N3 | C18 | C17 | H18 | 180.0° | 180.0° |
| C18 | N3 | C19 | C15 | 1.6° | 0.0° |
| C18 | N3 | C19 | C20 | 179.4° | 180.0° |
| C1 | C4 | C10 | C5 | 178.1° | 179.6° |
| C1 | C4 | C5 | N1 | 178.9° | 179.8° |
| C1 | C4 | C5 | H5 | 1.0° | 0.1° |
| C4 | C1 | C6 | C2 | 94.0° | 122.8° |
| C4 | C1 | C6 | H6 | 20.7° | 0.0° |
| C4 | C1 | C6 | C8 | 142.1° | 118.7° |
| C1 | C4 | C10 | C9 | 179.3° | 180.0° |
| C1 | C4 | C10 | C11 | 1.5° | 0.4° |
| C10 | C4 | C5 | N1 | 0.8° | 0.2° |
| C10 | C4 | C5 | H5 | 179.2° | 179.7° |
| C10 | C4 | C1 | C7 | 156.7° | 125.8° |
| C4 | C10 | C9 | C11 | 179.3° | 179.6° |
| C4 | C10 | C9 | C14 | 179.8° | 179.6° |
| C4 | C10 | C11 | C12 | 179.6° | 180.0° |
| C4 | C10 | C11 | H11 | 0.5° | 0.1° |
| N1 | C5 | C4 | H5 | 180.0° | 179.9° |
| C5 | N1 | C9 | C10 | 0.6° | 0.3° |
| C5 | N1 | C9 | C14 | 179.1° | 179.7° |
| C5 | C4 | C1 | C7 | 21.2° | 54.7° |
| C5 | C4 | C10 | C9 | 1.2° | 0.4° |
| C5 | C4 | C10 | C11 | 179.6° | 179.9° |
| C2 | C6 | H6 | C8 | 123.2° | 123.0° |
| C2 | C6 | C1 | C7 | 142.8° | 118.5° |
| C2 | C6 | C8 | O2 | 41.5° | 61.5° |
| C6 | C2 | C20 | C19 | 177.5° | 179.8° |
| C6 | C2 | C20 | C21 | 3.3° | 0.2° |
| H6 | C6 | C1 | C7 | 102.5° | 118.7° |
| H6 | C6 | C8 | O2 | 73.1° | 61.5° |
| C7 | C1 | C6 | C8 | 18.9° | 0.0° |
| C9 | C10 | C11 | C12 | 0.5° | 0.5° |
| C9 | C10 | C11 | H11 | 179.5° | 179.6° |
| C10 | C9 | C14 | C13 | 0.8° | 1.0° |
| C10 | C9 | C14 | H14 | 179.2° | 180.0° |
| C14 | C9 | C10 | C11 | 0.8° | 0.0° |
| C9 | C14 | C13 | C12 | 0.4° | 1.5° |
| C9 | C14 | C13 | H13 | 179.6° | 179.5° |
| C9 | C14 | C13 | H14 | 180.0° | 179.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C12 | H12 | C13 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 1.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.1° |
| H11 | C11 | C12 | C13 | 180.0° | 179.9° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| H12 | C12 | C13 | C14 | 180.0° | 179.0° |
| C12 | C13 | H13 | C14 | 180.0° | 179.0° |
| C12 | C13 | C14 | H14 | 179.6° | 179.5° |
| H13 | C13 | C14 | H14 | 0.4° | 0.6° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | H17 | 177.0° | 180.0° |
| C15 | C16 | C17 | C18 | 3.1° | 0.0° |
| C16 | C15 | C19 | N3 | 0.9° | 0.0° |
| C16 | C15 | C19 | C23 | 180.0° | 180.0° |
| C16 | C15 | C19 | C20 | 179.7° | 180.0° |
| C16 | C15 | C23 | C22 | 179.6° | 180.0° |
| C16 | C15 | C23 | H23 | 0.4° | 0.0° |
| C16 | C17 | H17 | C18 | 180.0° | 179.9° |
| C16 | C17 | C18 | H18 | 176.4° | 180.0° |
| C17 | C16 | C15 | C19 | 1.6° | 0.0° |
| C17 | C16 | C15 | C23 | 178.4° | 180.0° |
| H16 | C16 | C17 | H17 | 3.1° | 0.0° |
| H16 | C16 | C17 | C18 | 176.9° | 180.0° |
| H16 | C16 | C15 | C19 | 178.4° | 180.0° |
| H16 | C16 | C15 | C23 | 1.6° | 0.0° |
| H17 | C17 | C18 | H18 | 3.6° | 0.0° |
| C17 | C18 | N3 | C19 | 2.9° | 0.0° |
| H18 | C18 | N3 | C19 | 177.1° | 180.0° |
| N3 | C19 | C15 | C20 | 178.9° | 179.9° |
| N3 | C19 | C20 | C21 | 179.6° | 180.0° |
| N3 | C19 | C15 | C23 | 179.1° | 180.0° |
| C15 | C19 | C20 | C21 | 0.6° | 0.1° |
| C19 | C15 | C23 | C22 | 0.4° | 0.0° |
| C19 | C15 | C23 | H23 | 179.6° | 180.0° |
| C19 | C20 | C21 | C22 | 0.3° | 0.0° |
| C19 | C20 | C21 | H21 | 179.7° | 180.0° |
| C20 | C19 | C15 | C23 | 0.3° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.3° | 0.1° |
| C20 | C21 | C22 | H22 | 179.7° | 179.9° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C15 | 0.7° | 0.0° |
| C21 | C22 | C23 | H23 | 179.3° | 180.0° |
| H21 | C21 | C22 | C23 | 179.7° | 180.0° |
| H21 | C21 | C22 | H22 | 0.3° | 0.0° |
| C22 | C23 | C15 | H23 | 180.0° | 180.0° |
| H22 | C22 | C23 | C15 | 179.3° | 180.0° |
| H22 | C22 | C23 | H23 | 0.7° | 0.0° |
