J2M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.36Å | Aromatic |
| C25 | C24 | sing | 1.51Å | 1.50Å | |
| N17 | C2 | sing | 1.39Å | 1.41Å | |
| N17 | C24 | sing | 1.35Å | 1.36Å | |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C24 | O26 | doub | 1.21Å | 1.23Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.48Å | |
| F27 | C21 | sing | 1.35Å | 1.35Å | |
| C23 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | N20 | doub | 1.32Å | 1.31Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | N11 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C8 | sing | 1.48Å | 1.48Å | |
| N20 | C19 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.45Å | 1.45Å | Aromatic |
| N11 | C10 | sing | 1.33Å | 1.36Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C9 | C15 | sing | 1.47Å | 1.44Å | |
| C10 | C12 | sing | 1.51Å | 1.50Å | |
| C15 | O18 | doub | 1.22Å | 1.22Å | |
| C15 | N14 | sing | 1.35Å | 1.34Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| N14 | C13 | sing | 1.46Å | 1.45Å | |
| N14 | H36 | sing | 0.97Å | 1.00Å | |
| C13 | H35 | sing | 1.09Å | 1.10Å | |
| C13 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H38 | sing | 1.08Å | 1.08Å | |
| C22 | H39 | sing | 1.08Å | 1.08Å | |
| C23 | H40 | sing | 1.08Å | 1.08Å | |
| C12 | H33 | sing | 1.09Å | 1.10Å | |
| C12 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H28 | sing | 1.08Å | 1.08Å | |
| C5 | H29 | sing | 1.08Å | 1.08Å | |
| C6 | H30 | sing | 1.08Å | 1.08Å | |
| N11 | H31 | sing | 0.97Å | 1.00Å | |
| N17 | H37 | sing | 0.97Å | 1.00Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 117.3° | 122.0° |
| N1 | C6 | C5 | 124.0° | 121.0° |
| N1 | C6 | H30 | 118.0° | 119.5° |
| N1 | C2 | N17 | 113.9° | 119.6° |
| N1 | C2 | C3 | 122.3° | 120.8° |
| C25 | C24 | N17 | 115.3° | 120.0° |
| C25 | C24 | O26 | 121.6° | 120.0° |
| C24 | C25 | H41 | 109.5° | 109.5° |
| C24 | C25 | H42 | 109.5° | 109.4° |
| C24 | C25 | H43 | 109.4° | 109.4° |
| C2 | N17 | C24 | 128.5° | 120.0° |
| N17 | C2 | C3 | 123.8° | 119.6° |
| C2 | N17 | H37 | 115.7° | 120.0° |
| N17 | C24 | O26 | 123.2° | 120.0° |
| C24 | N17 | H37 | 115.7° | 120.0° |
| C6 | C5 | C4 | 118.6° | 119.2° |
| C6 | C5 | H29 | 120.7° | 120.4° |
| C5 | C6 | H30 | 118.0° | 119.5° |
| C2 | C3 | C4 | 118.8° | 118.9° |
| C2 | C3 | H28 | 120.6° | 120.6° |
| C5 | C4 | C3 | 118.9° | 118.2° |
| C5 | C4 | C7 | 121.2° | 120.9° |
| C4 | C5 | H29 | 120.7° | 120.4° |
| C3 | C4 | C7 | 119.4° | 120.9° |
| C4 | C3 | H28 | 120.6° | 120.6° |
| C23 | C22 | C21 | 116.2° | 119.3° |
| C22 | C23 | C16 | 120.0° | 118.3° |
| C23 | C22 | H39 | 121.9° | 120.4° |
| C22 | C23 | H40 | 120.0° | 120.8° |
| C22 | C21 | F27 | 119.1° | 119.5° |
| C22 | C21 | N20 | 126.5° | 121.0° |
| C21 | C22 | H39 | 121.9° | 120.3° |
| C4 | C7 | C8 | 133.1° | 125.8° |
| C4 | C7 | N11 | 119.0° | 125.9° |
| F27 | C21 | N20 | 114.4° | 119.6° |
| C23 | C16 | C19 | 117.5° | 119.0° |
| C23 | C16 | C8 | 121.5° | 120.5° |
| C16 | C23 | H40 | 120.0° | 120.9° |
| C21 | N20 | C19 | 116.3° | 121.9° |
| C8 | C7 | N11 | 107.7° | 108.3° |
| C7 | C8 | C16 | 128.0° | 127.3° |
| C7 | C8 | C9 | 107.0° | 105.6° |
| C7 | N11 | C10 | 110.2° | 110.5° |
| C7 | N11 | H31 | 124.9° | 124.7° |
| C19 | C16 | C8 | 121.0° | 120.5° |
| C16 | C19 | N20 | 123.5° | 120.6° |
| C16 | C19 | H38 | 118.2° | 119.7° |
| C16 | C8 | C9 | 125.0° | 127.2° |
| N20 | C19 | H38 | 118.3° | 119.7° |
| C8 | C9 | C10 | 106.2° | 106.9° |
| C8 | C9 | C15 | 134.5° | 131.8° |
| N11 | C10 | C9 | 108.8° | 108.6° |
| N11 | C10 | C12 | 125.9° | 130.6° |
| C10 | N11 | H31 | 124.9° | 124.8° |
| C10 | C9 | C15 | 119.2° | 121.2° |
| C9 | C10 | C12 | 125.3° | 120.8° |
| C9 | C15 | O18 | 125.0° | 121.7° |
| C9 | C15 | N14 | 116.4° | 116.5° |
| C10 | C12 | C13 | 108.5° | 108.8° |
| C10 | C12 | H33 | 109.7° | 109.6° |
| C10 | C12 | H32 | 109.7° | 109.7° |
| O18 | C15 | N14 | 118.5° | 121.7° |
| C15 | N14 | C13 | 125.7° | 122.5° |
| C15 | N14 | H36 | 117.1° | 118.7° |
| C12 | C13 | N14 | 113.2° | 113.0° |
| C12 | C13 | H35 | 108.5° | 108.8° |
| C12 | C13 | H34 | 108.5° | 108.7° |
| C13 | C12 | H33 | 109.7° | 109.6° |
| C13 | C12 | H32 | 109.7° | 109.6° |
| C13 | N14 | H36 | 117.2° | 118.7° |
| N14 | C13 | H35 | 108.5° | 108.8° |
| N14 | C13 | H34 | 108.6° | 108.7° |
| H35 | C13 | H34 | 109.5° | 108.7° |
| H33 | C12 | H32 | 109.5° | 109.6° |
| H41 | C25 | H42 | 109.4° | 109.5° |
| H41 | C25 | H43 | 109.5° | 109.5° |
| H42 | C25 | H43 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | N17 | 179.9° | 180.0° |
| N1 | C6 | C5 | H30 | 180.0° | 179.9° |
| C6 | N1 | C2 | C3 | 0.3° | 0.0° |
| N1 | C6 | C5 | C4 | 0.4° | 0.1° |
| N1 | C6 | C5 | H29 | 179.6° | 179.9° |
| N1 | C2 | N17 | C3 | 179.8° | 180.0° |
| N1 | C2 | N17 | C24 | 177.2° | 5.2° |
| C2 | N1 | C6 | C5 | 1.6° | 0.1° |
| N1 | C2 | C3 | C4 | 3.2° | 0.0° |
| N1 | C2 | C3 | H28 | 176.8° | 180.0° |
| C2 | N1 | C6 | H30 | 178.4° | 180.0° |
| N1 | C2 | N17 | H37 | 2.8° | 174.9° |
| C25 | C24 | N17 | C2 | 176.7° | 174.9° |
| C25 | C24 | N17 | O26 | 179.5° | 180.0° |
| C25 | C24 | N17 | H37 | 3.3° | 5.1° |
| C24 | C25 | H41 | H42 | 120.0° | 120.0° |
| C24 | C25 | H41 | H43 | 120.0° | 120.0° |
| C24 | C25 | H42 | H43 | 120.0° | 119.9° |
| C2 | N17 | C24 | H37 | 180.0° | 180.0° |
| C2 | N17 | C24 | O26 | 3.8° | 5.1° |
| N17 | C2 | C3 | C4 | 177.0° | 179.9° |
| N17 | C2 | C3 | H28 | 3.0° | 0.0° |
| C24 | N17 | C2 | C3 | 3.0° | 174.9° |
| N17 | C24 | C25 | H41 | 179.5° | 180.0° |
| N17 | C24 | C25 | H42 | 59.5° | 60.0° |
| N17 | C24 | C25 | H43 | 60.4° | 59.9° |
| C6 | C5 | C4 | H29 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 2.6° | 0.0° |
| C6 | C5 | C4 | C7 | 168.7° | 180.0° |
| C2 | C3 | C4 | C5 | 4.3° | 0.0° |
| C2 | C3 | C4 | H28 | 180.0° | 180.0° |
| C2 | C3 | C4 | C7 | 167.1° | 179.9° |
| C3 | C2 | N17 | H37 | 177.0° | 5.1° |
| O26 | C24 | N17 | H37 | 176.2° | 174.9° |
| O26 | C24 | C25 | H41 | 0.0° | 0.0° |
| O26 | C24 | C25 | H42 | 120.0° | 120.0° |
| O26 | C24 | C25 | H43 | 120.0° | 120.1° |
| C5 | C4 | C3 | C7 | 171.4° | 179.9° |
| C5 | C4 | C7 | C8 | 33.4° | 45.1° |
| C5 | C4 | C7 | N11 | 142.6° | 135.0° |
| C5 | C4 | C3 | H28 | 175.7° | 180.0° |
| C4 | C5 | C6 | H30 | 179.6° | 180.0° |
| C3 | C4 | C7 | C8 | 155.4° | 135.0° |
| C3 | C4 | C7 | N11 | 28.6° | 44.9° |
| C3 | C4 | C5 | H29 | 177.4° | 179.9° |
| C23 | C22 | C21 | H39 | 180.0° | 179.5° |
| C23 | C22 | C21 | F27 | 176.9° | 179.8° |
| C22 | C23 | C16 | H40 | 180.0° | 180.0° |
| C23 | C22 | C21 | N20 | 0.8° | 0.7° |
| C22 | C23 | C16 | C19 | 0.1° | 0.0° |
| C22 | C23 | C16 | C8 | 179.4° | 179.8° |
| C22 | C21 | F27 | N20 | 177.9° | 179.5° |
| C21 | C22 | C23 | C16 | 0.7° | 0.5° |
| C22 | C21 | N20 | C19 | 0.1° | 0.6° |
| C21 | C22 | C23 | H40 | 179.3° | 179.5° |
| C4 | C7 | C8 | N11 | 176.3° | 179.9° |
| C4 | C7 | C8 | C16 | 5.3° | 0.0° |
| C4 | C7 | C8 | C9 | 173.5° | 180.0° |
| C4 | C7 | N11 | C10 | 175.0° | 179.9° |
| C7 | C4 | C3 | H28 | 12.9° | 0.1° |
| C7 | C4 | C5 | H29 | 11.4° | 0.0° |
| C4 | C7 | N11 | H31 | 5.0° | 0.2° |
| F27 | C21 | N20 | C19 | 177.6° | 180.0° |
| F27 | C21 | C22 | H39 | 3.1° | 0.3° |
| C23 | C16 | C8 | C7 | 45.1° | 65.2° |
| C23 | C16 | C19 | C8 | 179.3° | 179.8° |
| C23 | C16 | C19 | N20 | 0.6° | 0.2° |
| C23 | C16 | C8 | C9 | 136.4° | 114.7° |
| C23 | C16 | C19 | H38 | 179.4° | 179.7° |
| C16 | C23 | C22 | H39 | 179.3° | 180.0° |
| C21 | N20 | C19 | C16 | 0.6° | 0.1° |
| C21 | N20 | C19 | H38 | 179.4° | 180.0° |
| N20 | C21 | C22 | H39 | 179.2° | 179.7° |
| C7 | C8 | C16 | C19 | 135.6° | 115.0° |
| C7 | C8 | C16 | C9 | 178.6° | 180.0° |
| C8 | C7 | N11 | C10 | 1.9° | 0.0° |
| C7 | C8 | C9 | C10 | 2.8° | 0.1° |
| C7 | C8 | C9 | C15 | 179.4° | 179.3° |
| C8 | C7 | N11 | H31 | 178.1° | 179.9° |
| N11 | C7 | C8 | C16 | 178.4° | 179.9° |
| N11 | C7 | C8 | C9 | 2.9° | 0.0° |
| C7 | N11 | C10 | H31 | 180.0° | 180.0° |
| C7 | N11 | C10 | C9 | 0.2° | 0.1° |
| C7 | N11 | C10 | C12 | 179.1° | 179.9° |
| C16 | C19 | N20 | H38 | 180.0° | 179.9° |
| C19 | C16 | C8 | C9 | 42.9° | 65.1° |
| C19 | C16 | C23 | H40 | 179.9° | 180.0° |
| C8 | C16 | C19 | N20 | 178.7° | 180.0° |
| C16 | C8 | C9 | C10 | 178.4° | 179.9° |
| C16 | C8 | C9 | C15 | 1.8° | 0.6° |
| C8 | C16 | C19 | H38 | 1.2° | 0.1° |
| C8 | C16 | C23 | H40 | 0.6° | 0.3° |
| C8 | C9 | C10 | N11 | 1.6° | 0.1° |
| C8 | C9 | C10 | C15 | 177.2° | 179.4° |
| C8 | C9 | C10 | C12 | 179.1° | 179.9° |
| C8 | C9 | C15 | O18 | 6.7° | 13.1° |
| C8 | C9 | C15 | N14 | 173.0° | 166.8° |
| N11 | C10 | C9 | C12 | 179.3° | 180.0° |
| N11 | C10 | C9 | C15 | 178.8° | 179.5° |
| N11 | C10 | C12 | C13 | 156.6° | 150.4° |
| N11 | C10 | C12 | H33 | 83.5° | 30.6° |
| N11 | C10 | C12 | H32 | 36.8° | 89.7° |
| C10 | C9 | C15 | O18 | 169.6° | 167.7° |
| C10 | C9 | C15 | N14 | 10.7° | 12.3° |
| C9 | C10 | C12 | C13 | 22.6° | 29.6° |
| C9 | C10 | C12 | H33 | 97.3° | 149.4° |
| C9 | C10 | C12 | H32 | 142.4° | 90.3° |
| C9 | C10 | N11 | H31 | 179.8° | 179.8° |
| C15 | C9 | C10 | C12 | 1.9° | 0.5° |
| C9 | C15 | O18 | N14 | 179.7° | 180.0° |
| C9 | C15 | N14 | C13 | 8.5° | 8.1° |
| C9 | C15 | N14 | H36 | 171.6° | 171.7° |
| C10 | C12 | C13 | H33 | 119.9° | 119.8° |
| C10 | C12 | C13 | H32 | 119.8° | 119.9° |
| C10 | C12 | C13 | N14 | 37.1° | 46.5° |
| C10 | C12 | C13 | H35 | 157.7° | 74.4° |
| C10 | C12 | C13 | H34 | 83.4° | 167.3° |
| C10 | C12 | H33 | H32 | 120.4° | 120.4° |
| C12 | C10 | N11 | H31 | 0.9° | 0.2° |
| O18 | C15 | N14 | C13 | 171.3° | 171.9° |
| O18 | C15 | N14 | H36 | 8.7° | 8.3° |
| C15 | N14 | C13 | C12 | 34.3° | 38.9° |
| C15 | N14 | C13 | H36 | 180.0° | 179.7° |
| C15 | N14 | C13 | H35 | 154.8° | 82.1° |
| C15 | N14 | C13 | H34 | 86.3° | 159.7° |
| C12 | C13 | N14 | H35 | 120.5° | 120.9° |
| C12 | C13 | N14 | H34 | 120.5° | 120.8° |
| C12 | C13 | N14 | H36 | 145.7° | 140.9° |
| C12 | C13 | H35 | H34 | 118.3° | 118.3° |
| C13 | C12 | H33 | H32 | 120.4° | 120.2° |
| N14 | C13 | H35 | H34 | 118.3° | 118.3° |
| N14 | C13 | C12 | H33 | 82.7° | 166.3° |
| N14 | C13 | C12 | H32 | 157.0° | 73.4° |
| H36 | N14 | C13 | H35 | 25.2° | 98.2° |
| H36 | N14 | C13 | H34 | 93.7° | 20.1° |
| H35 | C13 | C12 | H33 | 37.8° | 45.4° |
| H35 | C13 | C12 | H32 | 82.5° | 165.7° |
| H34 | C13 | C12 | H33 | 156.7° | 72.8° |
| H34 | C13 | C12 | H32 | 36.4° | 47.4° |
| H39 | C22 | C23 | H40 | 0.7° | 0.0° |
| H29 | C5 | C6 | H30 | 0.4° | 0.0° |
| H41 | C25 | H42 | H43 | 120.0° | 120.0° |
