2M3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.53Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.54Å | Aromatic |
| C5 | C9 | sing | 1.46Å | 1.47Å | Aromatic |
| C6 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | N7 | sing | 1.37Å | 1.35Å | Aromatic |
| C8 | N7 | sing | 1.37Å | 1.32Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.38Å | Aromatic |
| C8 | C10 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | sing | 1.55Å | 1.54Å | |
| C11 | C15 | sing | 1.55Å | 1.55Å | |
| C11 | C9 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | sing | 1.54Å | 1.55Å | |
| C15 | N14 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.51Å | 1.57Å | |
| C16 | N14 | sing | 1.35Å | 1.37Å | |
| C16 | O18 | doub | 1.21Å | 1.22Å | |
| C17 | C19 | sing | 1.51Å | 1.57Å | |
| C17 | C25 | sing | 1.53Å | 1.51Å | |
| C17 | C26 | sing | 1.53Å | 1.51Å | |
| C19 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | N20 | sing | 1.32Å | 1.35Å | Aromatic |
| C21 | N20 | doub | 1.32Å | 1.35Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.50Å | Aromatic |
| C13 | N14 | sing | 1.47Å | 1.49Å | |
| C25 | C26 | sing | 1.53Å | 1.43Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 118.5° | 119.4° |
| C1 | C2 | N3 | 120.7° | 121.5° |
| C2 | C1 | H1 | 120.7° | 120.3° |
| C1 | C2 | H2 | 119.7° | 119.2° |
| C1 | C4 | C5 | 118.9° | 118.0° |
| C4 | C1 | H1 | 120.7° | 120.3° |
| C1 | C4 | H4 | 120.5° | 121.0° |
| C2 | N3 | C6 | 124.1° | 121.7° |
| N3 | C2 | H2 | 119.6° | 119.3° |
| C4 | C5 | C6 | 120.9° | 119.5° |
| C4 | C5 | C9 | 136.4° | 134.3° |
| C5 | C4 | H4 | 120.5° | 121.0° |
| C6 | C5 | C9 | 102.7° | 106.2° |
| C5 | C6 | N3 | 116.8° | 119.8° |
| C5 | C6 | N7 | 106.4° | 107.0° |
| C5 | C9 | C8 | 106.7° | 106.9° |
| C5 | C9 | C11 | 128.2° | 126.5° |
| N3 | C6 | N7 | 136.7° | 133.2° |
| C6 | N7 | C8 | 111.3° | 110.0° |
| C6 | N7 | HN7 | 124.4° | 125.1° |
| N7 | C8 | C9 | 112.9° | 109.9° |
| N7 | C8 | C10 | 122.9° | 125.0° |
| C8 | N7 | HN7 | 124.3° | 125.0° |
| C9 | C8 | C10 | 124.2° | 125.1° |
| C8 | C9 | C11 | 125.2° | 126.6° |
| C8 | C10 | H10 | 109.5° | 109.5° |
| C8 | C10 | H10A | 109.5° | 109.5° |
| C8 | C10 | H10B | 109.4° | 109.5° |
| C12 | C11 | C15 | 100.1° | 101.6° |
| C12 | C11 | C9 | 114.0° | 111.0° |
| C11 | C12 | C13 | 100.7° | 103.0° |
| C12 | C11 | H11 | 114.0° | 111.0° |
| C11 | C12 | H12 | 112.5° | 110.7° |
| C11 | C12 | H12A | 114.3° | 110.7° |
| C15 | C11 | C9 | 113.1° | 111.0° |
| C11 | C15 | N14 | 103.4° | 104.8° |
| C15 | C11 | H11 | 115.0° | 111.0° |
| C11 | C15 | H15 | 111.6° | 110.3° |
| C11 | C15 | H15A | 112.8° | 110.4° |
| C9 | C11 | H11 | 101.3° | 110.9° |
| C12 | C13 | N14 | 106.8° | 107.3° |
| C13 | C12 | H12 | 112.5° | 110.7° |
| C13 | C12 | H12A | 114.3° | 110.7° |
| C12 | C13 | H13 | 110.4° | 109.9° |
| C12 | C13 | H13A | 110.9° | 109.9° |
| C15 | N14 | C16 | 124.7° | 125.6° |
| C15 | N14 | C13 | 106.9° | 108.7° |
| N14 | C15 | H15 | 111.6° | 110.4° |
| N14 | C15 | H15A | 112.9° | 110.4° |
| C17 | C16 | N14 | 122.1° | 120.0° |
| C17 | C16 | O18 | 118.7° | 120.0° |
| C16 | C17 | C19 | 108.3° | 115.5° |
| C16 | C17 | C25 | 120.5° | 117.5° |
| C16 | C17 | C26 | 121.5° | 117.5° |
| N14 | C16 | O18 | 119.2° | 120.0° |
| C16 | N14 | C13 | 128.4° | 125.7° |
| C19 | C17 | C25 | 120.1° | 117.5° |
| C19 | C17 | C26 | 122.1° | 117.5° |
| C17 | C19 | C24 | 120.6° | 119.6° |
| C17 | C19 | N20 | 118.7° | 119.6° |
| C25 | C17 | C26 | 56.4° | 60.0° |
| C17 | C25 | C26 | 61.7° | 60.0° |
| C17 | C25 | H25 | 130.0° | 117.5° |
| C17 | C25 | H25A | 135.1° | 117.5° |
| C17 | C26 | C25 | 61.9° | 60.0° |
| C17 | C26 | H26 | 129.8° | 117.5° |
| C17 | C26 | H26A | 134.9° | 117.5° |
| C24 | C19 | N20 | 120.6° | 120.8° |
| C19 | C24 | C23 | 118.9° | 119.1° |
| C19 | C24 | H24 | 120.6° | 120.5° |
| C19 | N20 | C21 | 123.7° | 121.7° |
| N20 | C21 | C22 | 120.0° | 120.8° |
| N20 | C21 | H21 | 120.0° | 119.6° |
| C21 | C22 | C23 | 118.6° | 119.1° |
| C22 | C21 | H21 | 120.0° | 119.6° |
| C21 | C22 | H22 | 120.7° | 120.4° |
| C24 | C23 | C22 | 118.1° | 118.5° |
| C24 | C23 | H23 | 120.9° | 120.8° |
| C23 | C24 | H24 | 120.5° | 120.4° |
| C22 | C23 | H23 | 121.0° | 120.7° |
| C23 | C22 | H22 | 120.7° | 120.5° |
| N14 | C13 | H13 | 110.3° | 109.9° |
| N14 | C13 | H13A | 110.9° | 109.8° |
| C26 | C25 | H25 | 129.9° | 117.5° |
| C26 | C25 | H25A | 135.1° | 117.6° |
| C25 | C26 | H26 | 129.8° | 117.5° |
| C25 | C26 | H26A | 135.0° | 117.5° |
| H12 | C12 | H12A | 102.9° | 110.7° |
| H15 | C15 | H15A | 104.9° | 110.4° |
| H10 | C10 | H10A | 109.5° | 109.4° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H13 | C13 | H13A | 107.5° | 109.9° |
| H25 | C25 | H25A | 76.0° | 115.5° |
| H26 | C26 | H26A | 76.2° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H1 | 180.0° | 179.8° |
| C1 | C2 | N3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C4 | C5 | 0.0° | 0.0° |
| C1 | C2 | N3 | C6 | 0.0° | 0.1° |
| C2 | C1 | C4 | H4 | 179.9° | 179.9° |
| C4 | C1 | C2 | N3 | 0.1° | 0.0° |
| C1 | C4 | C5 | H4 | 180.0° | 179.9° |
| C1 | C4 | C5 | C6 | 0.0° | 0.0° |
| C1 | C4 | C5 | C9 | 179.8° | 180.0° |
| C4 | C1 | C2 | H2 | 179.9° | 180.0° |
| C2 | N3 | C6 | C5 | 0.0° | 0.1° |
| C2 | N3 | C6 | N7 | 179.9° | 180.0° |
| N3 | C2 | C1 | H1 | 180.0° | 179.8° |
| C4 | C5 | C6 | C9 | 179.9° | 180.0° |
| C4 | C5 | C6 | N3 | 0.0° | 0.0° |
| C4 | C5 | C6 | N7 | 179.9° | 180.0° |
| C4 | C5 | C9 | C8 | 179.9° | 180.0° |
| C4 | C5 | C9 | C11 | 0.3° | 0.0° |
| C5 | C4 | C1 | H1 | 180.0° | 179.7° |
| C5 | C6 | N3 | N7 | 179.9° | 179.9° |
| C5 | C6 | N7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C9 | C8 | 0.2° | 0.0° |
| C6 | C5 | C9 | C11 | 179.6° | 180.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C5 | C6 | N7 | HN7 | 179.9° | 180.0° |
| C9 | C5 | C6 | N3 | 179.9° | 180.0° |
| C9 | C5 | C6 | N7 | 0.2° | 0.0° |
| C5 | C9 | C8 | N7 | 0.1° | 0.0° |
| C5 | C9 | C8 | C11 | 179.8° | 180.0° |
| C5 | C9 | C8 | C10 | 180.0° | 180.0° |
| C5 | C9 | C11 | C12 | 74.4° | 56.9° |
| C5 | C9 | C11 | C15 | 39.0° | 55.3° |
| C9 | C5 | C4 | H4 | 0.1° | 0.0° |
| C5 | C9 | C11 | H11 | 162.6° | 179.2° |
| N3 | C6 | N7 | C8 | 179.9° | 180.0° |
| C6 | N3 | C2 | H2 | 180.0° | 180.0° |
| N3 | C6 | N7 | HN7 | 0.1° | 0.1° |
| C6 | N7 | C8 | HN7 | 180.0° | 179.9° |
| C6 | N7 | C8 | C9 | 0.0° | 0.0° |
| C6 | N7 | C8 | C10 | 179.8° | 179.9° |
| N7 | C8 | C9 | C10 | 179.8° | 179.9° |
| N7 | C8 | C9 | C11 | 179.7° | 180.0° |
| N7 | C8 | C10 | H10 | 78.1° | 95.1° |
| N7 | C8 | C10 | H10A | 161.9° | 144.9° |
| N7 | C8 | C10 | H10B | 41.8° | 24.9° |
| C8 | C9 | C11 | C12 | 105.8° | 123.1° |
| C8 | C9 | C11 | C15 | 140.7° | 124.7° |
| C8 | C9 | C11 | H11 | 17.2° | 0.8° |
| C9 | C8 | N7 | HN7 | 180.0° | 179.9° |
| C9 | C8 | C10 | H10 | 101.7° | 84.8° |
| C9 | C8 | C10 | H10A | 18.3° | 35.2° |
| C9 | C8 | C10 | H10B | 138.3° | 155.2° |
| C10 | C8 | C9 | C11 | 0.2° | 0.0° |
| C10 | C8 | N7 | HN7 | 0.2° | 0.0° |
| C8 | C10 | H10 | H10A | 120.0° | 120.0° |
| C8 | C10 | H10 | H10B | 120.0° | 120.0° |
| C8 | C10 | H10A | H10B | 120.0° | 120.0° |
| C12 | C11 | C15 | C9 | 121.7° | 118.1° |
| C12 | C11 | C15 | H11 | 122.6° | 118.1° |
| C12 | C11 | C9 | H11 | 123.0° | 123.9° |
| C11 | C12 | C13 | H12 | 120.0° | 118.4° |
| C11 | C12 | C13 | H12A | 123.1° | 118.4° |
| C12 | C11 | C15 | N14 | 45.5° | 37.0° |
| C11 | C12 | C13 | N14 | 26.9° | 22.2° |
| C11 | C12 | H12 | H12A | 123.5° | 123.2° |
| C12 | C11 | C15 | H15 | 165.5° | 155.8° |
| C12 | C11 | C15 | H15A | 76.8° | 81.8° |
| C11 | C12 | C13 | H13 | 146.9° | 141.7° |
| C11 | C12 | C13 | H13A | 94.1° | 97.2° |
| C15 | C11 | C9 | H11 | 123.6° | 123.9° |
| C15 | C11 | C12 | C13 | 43.1° | 35.5° |
| C11 | C15 | N14 | H15 | 120.0° | 118.8° |
| C11 | C15 | N14 | H15A | 122.2° | 118.9° |
| C11 | C15 | N14 | C16 | 151.0° | 155.9° |
| C11 | C15 | N14 | C13 | 28.9° | 24.2° |
| C15 | C11 | C12 | H12 | 76.9° | 82.9° |
| C15 | C11 | C12 | H12A | 166.1° | 153.9° |
| C11 | C15 | H15 | H15A | 122.5° | 122.3° |
| C9 | C11 | C12 | C13 | 164.1° | 153.6° |
| C9 | C11 | C15 | N14 | 167.1° | 155.1° |
| C9 | C11 | C12 | H12 | 44.1° | 35.2° |
| C9 | C11 | C12 | H12A | 72.9° | 88.0° |
| C9 | C11 | C15 | H15 | 72.9° | 86.1° |
| C9 | C11 | C15 | H15A | 44.9° | 36.2° |
| C12 | C13 | N14 | C15 | 1.2° | 1.1° |
| C12 | C13 | N14 | C16 | 178.7° | 179.0° |
| C12 | C13 | N14 | H13 | 120.0° | 119.5° |
| C12 | C13 | N14 | H13A | 121.0° | 119.4° |
| C13 | C12 | C11 | H11 | 80.2° | 82.6° |
| C13 | C12 | H12 | H12A | 123.6° | 123.2° |
| C12 | C13 | H13 | H13A | 121.1° | 121.1° |
| C15 | N14 | C16 | C17 | 179.5° | 175.0° |
| C15 | N14 | C16 | C13 | 179.9° | 179.9° |
| C15 | N14 | C16 | O18 | 0.3° | 5.0° |
| N14 | C15 | C11 | H11 | 77.2° | 81.0° |
| N14 | C15 | H15 | H15A | 122.5° | 122.4° |
| C15 | N14 | C13 | H13 | 118.8° | 118.4° |
| C15 | N14 | C13 | H13A | 122.2° | 120.6° |
| C17 | C16 | N14 | O18 | 179.8° | 180.0° |
| C16 | C17 | C19 | C25 | 144.0° | 145.6° |
| C16 | C17 | C19 | C26 | 149.0° | 145.7° |
| C16 | C17 | C25 | C26 | 109.7° | 107.5° |
| C16 | C17 | C19 | C24 | 32.8° | 46.1° |
| C16 | C17 | C19 | N20 | 146.9° | 133.7° |
| C17 | C16 | N14 | C13 | 0.4° | 4.9° |
| C16 | C17 | C25 | H25 | 130.3° | 145.0° |
| C16 | C17 | C25 | H25A | 17.2° | 0.1° |
| C16 | C17 | C26 | H26 | 12.1° | 0.1° |
| C16 | C17 | C26 | H26A | 125.3° | 145.0° |
| N14 | C16 | C17 | C19 | 71.5° | 66.7° |
| N14 | C16 | C17 | C25 | 144.7° | 79.0° |
| N14 | C16 | C17 | C26 | 77.8° | 147.6° |
| C16 | N14 | C15 | H15 | 31.0° | 37.2° |
| C16 | N14 | C15 | H15A | 86.8° | 85.2° |
| C16 | N14 | C13 | H13 | 61.3° | 61.5° |
| C16 | N14 | C13 | H13A | 57.7° | 59.6° |
| O18 | C16 | C17 | C19 | 108.4° | 113.4° |
| O18 | C16 | C17 | C25 | 35.5° | 101.0° |
| O18 | C16 | C17 | C26 | 102.4° | 32.4° |
| O18 | C16 | N14 | C13 | 179.8° | 175.1° |
| C19 | C17 | C25 | C26 | 110.6° | 107.5° |
| C17 | C19 | C24 | N20 | 179.7° | 179.8° |
| C17 | C19 | N20 | C21 | 179.7° | 179.9° |
| C17 | C19 | C24 | C23 | 179.6° | 180.0° |
| C17 | C19 | C24 | H24 | 0.4° | 0.1° |
| C19 | C17 | C25 | H25 | 9.3° | 0.0° |
| C19 | C17 | C25 | H25A | 122.5° | 144.9° |
| C19 | C17 | C26 | H26 | 132.9° | 145.0° |
| C19 | C17 | C26 | H26A | 19.7° | 0.0° |
| C25 | C17 | C19 | C24 | 111.2° | 168.3° |
| C25 | C17 | C19 | N20 | 69.1° | 11.9° |
| C17 | C25 | C26 | H25 | 120.0° | 107.5° |
| C17 | C25 | C26 | H25A | 126.8° | 107.5° |
| C17 | C25 | H25 | H25A | 138.0° | 145.6° |
| C25 | C17 | C26 | H26 | 120.0° | 107.5° |
| C25 | C17 | C26 | H26A | 126.8° | 107.5° |
| C26 | C17 | C19 | C24 | 178.1° | 99.7° |
| C26 | C17 | C19 | N20 | 2.1° | 80.5° |
| C17 | C26 | H26 | H26A | 137.9° | 145.7° |
| C24 | C19 | N20 | C21 | 0.1° | 0.3° |
| C19 | C24 | C23 | H24 | 180.0° | 180.0° |
| C19 | C24 | C23 | C22 | 0.1° | 0.0° |
| C19 | C24 | C23 | H23 | 179.9° | 180.0° |
| C19 | N20 | C21 | C22 | 0.0° | 0.0° |
| N20 | C19 | C24 | C23 | 0.1° | 0.2° |
| C19 | N20 | C21 | H21 | 180.0° | 180.0° |
| N20 | C19 | C24 | H24 | 179.9° | 179.8° |
| N20 | C21 | C22 | H21 | 180.0° | 179.9° |
| N20 | C21 | C22 | C23 | 0.0° | 0.2° |
| N20 | C21 | C22 | H22 | 179.9° | 179.9° |
| C21 | C22 | C23 | C24 | 0.1° | 0.2° |
| C21 | C22 | C23 | H22 | 180.0° | 179.7° |
| C21 | C22 | C23 | H23 | 180.0° | 179.8° |
| C24 | C23 | C22 | H23 | 180.0° | 180.0° |
| C24 | C23 | C22 | H22 | 180.0° | 180.0° |
| C23 | C22 | C21 | H21 | 180.0° | 179.7° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| N14 | C13 | C12 | H12 | 93.0° | 96.2° |
| N14 | C13 | C12 | H12A | 150.0° | 140.5° |
| C13 | N14 | C15 | H15 | 149.0° | 143.0° |
| C13 | N14 | C15 | H15A | 93.3° | 94.7° |
| N14 | C13 | H13 | H13A | 121.1° | 121.0° |
| C26 | C25 | H25 | H25A | 138.0° | 145.8° |
| C25 | C26 | H26 | H26A | 138.0° | 145.7° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H1 | C1 | C4 | H4 | 0.0° | 0.2° |
| H11 | C11 | C12 | H12 | 159.8° | 159.0° |
| H11 | C11 | C12 | H12A | 42.9° | 35.8° |
| H11 | C11 | C15 | H15 | 42.8° | 37.8° |
| H11 | C11 | C15 | H15A | 160.6° | 160.1° |
| H12 | C12 | C13 | H13 | 26.9° | 23.3° |
| H12 | C12 | C13 | H13A | 146.0° | 144.4° |
| H12A | C12 | C13 | H13 | 90.0° | 100.0° |
| H12A | C12 | C13 | H13A | 29.0° | 21.1° |
| H21 | C21 | C22 | H22 | 0.0° | 0.0° |
| H23 | C23 | C24 | H24 | 0.1° | 0.0° |
| H23 | C23 | C22 | H22 | 0.0° | 0.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H25 | C25 | C26 | H26 | 119.9° | 145.1° |
| H25 | C25 | C26 | H26A | 6.8° | 0.1° |
| H25A | C25 | C26 | H26 | 6.8° | 0.0° |
| H25A | C25 | C26 | H26A | 106.4° | 145.0° |
