J7M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.41Å | 1.51Å | Aromatic |
| C1 | N3 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | N5 | sing | 1.36Å | 1.43Å | Aromatic |
| C2 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| N3 | C7 | sing | 1.36Å | 1.45Å | Aromatic |
| N5 | C7 | doub | 1.30Å | 1.38Å | Aromatic |
| C4 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C9 | doub | 1.37Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.44Å | Aromatic |
| C7 | C10 | sing | 1.51Å | 1.45Å | |
| C10 | C11 | sing | 1.53Å | 1.47Å | |
| C11 | N12 | sing | 1.46Å | 1.40Å | |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.43Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| N12 | C19 | sing | 1.35Å | 1.39Å | |
| C17 | C19 | sing | 1.47Å | 1.50Å | |
| C19 | O20 | doub | 1.22Å | 1.24Å | |
| C16 | O21 | sing | 1.36Å | 1.38Å | |
| N3 | C22 | sing | 1.46Å | 1.43Å | |
| O21 | C23 | sing | 1.42Å | 1.41Å | |
| N12 | C24 | sing | 1.46Å | 1.46Å | |
| C23 | C24 | sing | 1.52Å | 1.50Å | |
| C4 | H25 | sing | 1.08Å | 1.08Å | |
| C6 | H26 | sing | 1.08Å | 1.08Å | |
| C8 | H27 | sing | 1.08Å | 1.08Å | |
| C9 | H28 | sing | 1.08Å | 1.08Å | |
| C10 | H30 | sing | 1.09Å | 1.10Å | |
| C10 | H29 | sing | 1.09Å | 1.10Å | |
| C11 | H31 | sing | 1.09Å | 1.10Å | |
| C11 | H32 | sing | 1.09Å | 1.10Å | |
| C13 | H33 | sing | 1.08Å | 1.08Å | |
| C14 | H34 | sing | 1.08Å | 1.08Å | |
| C15 | H35 | sing | 1.08Å | 1.08Å | |
| C18 | H36 | sing | 1.08Å | 1.08Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 106.0° | 106.0° |
| C2 | C1 | C4 | 121.5° | 119.8° |
| C1 | C2 | N5 | 109.8° | 107.0° |
| C1 | C2 | C6 | 120.0° | 119.5° |
| N3 | C1 | C4 | 132.5° | 134.2° |
| C1 | N3 | C7 | 105.1° | 107.3° |
| C1 | N3 | C22 | 129.3° | 126.3° |
| C1 | C4 | C8 | 115.7° | 119.7° |
| C1 | C4 | H25 | 122.1° | 120.1° |
| N5 | C2 | C6 | 130.1° | 133.6° |
| C2 | N5 | C7 | 104.3° | 109.7° |
| C2 | C6 | C9 | 117.2° | 119.8° |
| C2 | C6 | H26 | 121.4° | 120.1° |
| N3 | C7 | N5 | 114.8° | 110.1° |
| N3 | C7 | C10 | 119.8° | 124.9° |
| C7 | N3 | C22 | 125.5° | 126.3° |
| N5 | C7 | C10 | 125.3° | 125.0° |
| C4 | C8 | C9 | 123.5° | 120.4° |
| C8 | C4 | H25 | 122.2° | 120.2° |
| C4 | C8 | H27 | 118.2° | 119.8° |
| C6 | C9 | C8 | 122.1° | 120.7° |
| C9 | C6 | H26 | 121.4° | 120.1° |
| C6 | C9 | H28 | 118.9° | 119.6° |
| C9 | C8 | H27 | 118.3° | 119.8° |
| C8 | C9 | H28 | 119.0° | 119.7° |
| C7 | C10 | C11 | 118.8° | 109.5° |
| C7 | C10 | H30 | 107.1° | 109.5° |
| C7 | C10 | H29 | 107.1° | 109.5° |
| C10 | C11 | N12 | 115.3° | 109.5° |
| C11 | C10 | H30 | 107.1° | 109.4° |
| C11 | C10 | H29 | 107.1° | 109.5° |
| C10 | C11 | H31 | 108.0° | 109.5° |
| C10 | C11 | H32 | 108.0° | 109.5° |
| C11 | N12 | C19 | 118.7° | 120.3° |
| C11 | N12 | C24 | 116.9° | 120.2° |
| N12 | C11 | H31 | 108.0° | 109.4° |
| N12 | C11 | H32 | 108.0° | 109.5° |
| C13 | C14 | C15 | 121.9° | 120.5° |
| C14 | C13 | C18 | 121.3° | 120.4° |
| C14 | C13 | H33 | 119.3° | 119.8° |
| C13 | C14 | H34 | 119.0° | 119.7° |
| C14 | C15 | C16 | 115.6° | 119.9° |
| C15 | C14 | H34 | 119.1° | 119.8° |
| C14 | C15 | H35 | 122.2° | 120.1° |
| C15 | C16 | C17 | 123.3° | 119.7° |
| C15 | C16 | O21 | 112.9° | 121.0° |
| C16 | C15 | H35 | 122.2° | 120.0° |
| C16 | C17 | C18 | 119.2° | 119.8° |
| C16 | C17 | C19 | 126.2° | 119.0° |
| C17 | C16 | O21 | 123.7° | 119.3° |
| C13 | C18 | C17 | 118.5° | 119.7° |
| C18 | C13 | H33 | 119.3° | 119.8° |
| C13 | C18 | H36 | 120.7° | 120.1° |
| C18 | C17 | C19 | 114.5° | 121.1° |
| C17 | C18 | H36 | 120.7° | 120.2° |
| N12 | C19 | C17 | 121.9° | 118.8° |
| N12 | C19 | O20 | 120.0° | 120.6° |
| C19 | N12 | C24 | 124.2° | 119.5° |
| C17 | C19 | O20 | 118.1° | 120.6° |
| C16 | O21 | C23 | 112.8° | 117.3° |
| N3 | C22 | H39 | 109.5° | 109.5° |
| N3 | C22 | H38 | 109.5° | 109.5° |
| N3 | C22 | H37 | 109.4° | 109.5° |
| O21 | C23 | C24 | 119.6° | 111.6° |
| O21 | C23 | H41 | 106.9° | 109.1° |
| O21 | C23 | H40 | 106.9° | 109.1° |
| N12 | C24 | C23 | 125.7° | 110.8° |
| N12 | C24 | H42 | 105.3° | 109.2° |
| N12 | C24 | H43 | 105.3° | 109.2° |
| C24 | C23 | H41 | 106.9° | 109.2° |
| C24 | C23 | H40 | 106.9° | 108.9° |
| C23 | C24 | H42 | 105.3° | 109.2° |
| C23 | C24 | H43 | 105.3° | 109.2° |
| H30 | C10 | H29 | 109.4° | 109.5° |
| H31 | C11 | H32 | 109.5° | 109.5° |
| H39 | C22 | H38 | 109.5° | 109.5° |
| H39 | C22 | H37 | 109.4° | 109.4° |
| H38 | C22 | H37 | 109.5° | 109.5° |
| H41 | C23 | H40 | 109.5° | 108.9° |
| H42 | C24 | H43 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | C4 | 177.6° | 179.6° |
| C1 | C2 | N5 | C6 | 176.8° | 180.0° |
| C2 | C1 | N3 | C7 | 2.1° | 0.1° |
| C1 | C2 | N5 | C7 | 2.8° | 0.0° |
| C2 | C1 | C4 | C8 | 0.9° | 0.0° |
| C1 | C2 | C6 | C9 | 1.2° | 0.1° |
| C2 | C1 | N3 | C22 | 175.1° | 180.0° |
| C2 | C1 | C4 | H25 | 179.1° | 179.9° |
| C1 | C2 | C6 | H26 | 178.8° | 180.0° |
| N3 | C1 | C2 | N5 | 3.1° | 0.0° |
| N3 | C1 | C2 | C6 | 179.7° | 180.0° |
| C1 | N3 | C7 | C22 | 177.3° | 179.9° |
| C1 | N3 | C7 | N5 | 0.5° | 0.1° |
| N3 | C1 | C4 | C8 | 178.2° | 179.6° |
| C1 | N3 | C7 | C10 | 175.5° | 179.9° |
| N3 | C1 | C4 | H25 | 1.8° | 0.4° |
| C1 | N3 | C22 | H39 | 180.0° | 90.1° |
| C1 | N3 | C22 | H38 | 60.0° | 150.0° |
| C1 | N3 | C22 | H37 | 60.0° | 29.9° |
| C4 | C1 | C2 | N5 | 178.9° | 179.7° |
| C4 | C1 | C2 | C6 | 1.8° | 0.3° |
| C4 | C1 | N3 | C7 | 179.7° | 179.7° |
| C1 | C4 | C8 | H25 | 180.0° | 180.0° |
| C1 | C4 | C8 | C9 | 0.4° | 0.4° |
| C4 | C1 | N3 | C22 | 2.5° | 0.4° |
| C1 | C4 | C8 | H27 | 179.5° | 180.0° |
| C2 | N5 | C7 | N3 | 1.5° | 0.0° |
| N5 | C2 | C6 | C9 | 177.7° | 180.0° |
| C2 | N5 | C7 | C10 | 177.2° | 180.0° |
| N5 | C2 | C6 | H26 | 2.3° | 0.0° |
| C6 | C2 | N5 | C7 | 179.6° | 180.0° |
| C2 | C6 | C9 | H26 | 180.0° | 179.9° |
| C2 | C6 | C9 | C8 | 0.1° | 0.4° |
| C2 | C6 | C9 | H28 | 179.9° | 180.0° |
| N3 | C7 | N5 | C10 | 175.7° | 180.0° |
| N3 | C7 | C10 | C11 | 156.4° | 90.0° |
| N3 | C7 | C10 | H30 | 82.2° | 150.1° |
| N3 | C7 | C10 | H29 | 35.1° | 30.0° |
| C7 | N3 | C22 | H39 | 3.4° | 90.1° |
| C7 | N3 | C22 | H38 | 116.7° | 29.9° |
| C7 | N3 | C22 | H37 | 123.3° | 150.0° |
| N5 | C7 | C10 | C11 | 19.1° | 90.0° |
| N5 | C7 | N3 | C22 | 176.9° | 180.0° |
| N5 | C7 | C10 | H30 | 102.2° | 29.9° |
| N5 | C7 | C10 | H29 | 140.4° | 150.0° |
| C4 | C8 | C9 | C6 | 1.0° | 0.6° |
| C4 | C8 | C9 | H27 | 180.0° | 179.6° |
| C4 | C8 | C9 | H28 | 179.0° | 179.8° |
| C6 | C9 | C8 | H28 | 180.0° | 179.6° |
| C6 | C9 | C8 | H27 | 179.0° | 179.8° |
| C9 | C8 | C4 | H25 | 179.5° | 179.6° |
| C8 | C9 | C6 | H26 | 179.8° | 179.6° |
| C7 | C10 | C11 | H30 | 121.4° | 120.0° |
| C7 | C10 | C11 | H29 | 121.3° | 120.0° |
| C7 | C10 | C11 | N12 | 162.2° | 180.0° |
| C10 | C7 | N3 | C22 | 7.2° | 0.0° |
| C7 | C10 | H30 | H29 | 115.8° | 120.0° |
| C7 | C10 | C11 | H31 | 41.3° | 60.1° |
| C7 | C10 | C11 | H32 | 77.0° | 60.0° |
| C10 | C11 | N12 | H31 | 120.9° | 120.0° |
| C10 | C11 | N12 | H32 | 120.9° | 120.0° |
| C10 | C11 | N12 | C19 | 133.5° | 90.0° |
| C10 | C11 | N12 | C24 | 42.6° | 90.3° |
| C11 | C10 | H30 | H29 | 115.8° | 120.0° |
| C10 | C11 | H31 | H32 | 117.3° | 120.0° |
| C11 | N12 | C19 | C24 | 175.8° | 179.8° |
| C11 | N12 | C19 | C17 | 178.9° | 175.1° |
| C11 | N12 | C19 | O20 | 0.5° | 5.0° |
| C11 | N12 | C24 | C23 | 147.8° | 104.9° |
| N12 | C11 | C10 | H30 | 76.5° | 60.0° |
| N12 | C11 | C10 | H29 | 40.8° | 60.0° |
| N12 | C11 | H31 | H32 | 117.3° | 120.0° |
| C11 | N12 | C24 | H42 | 90.0° | 134.7° |
| C11 | N12 | C24 | H43 | 25.6° | 15.4° |
| C13 | C14 | C15 | H34 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.5° | 0.1° |
| C14 | C13 | C18 | H33 | 180.0° | 180.0° |
| C14 | C13 | C18 | C17 | 2.1° | 0.0° |
| C13 | C14 | C15 | H35 | 178.5° | 179.9° |
| C14 | C13 | C18 | H36 | 177.9° | 180.0° |
| C14 | C15 | C16 | H35 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 1.3° | 0.1° |
| C15 | C14 | C13 | C18 | 0.2° | 0.1° |
| C14 | C15 | C16 | O21 | 179.5° | 179.1° |
| C15 | C14 | C13 | H33 | 179.8° | 179.9° |
| C15 | C16 | C17 | O21 | 179.1° | 179.2° |
| C15 | C16 | C17 | C18 | 0.5° | 0.1° |
| C15 | C16 | C17 | C19 | 176.1° | 179.6° |
| C15 | C16 | O21 | C23 | 118.9° | 106.0° |
| C16 | C15 | C14 | H34 | 178.5° | 180.0° |
| C16 | C17 | C18 | C13 | 2.2° | 0.1° |
| C16 | C17 | C18 | C19 | 176.1° | 179.7° |
| C16 | C17 | C19 | N12 | 34.1° | 48.0° |
| C16 | C17 | C19 | O20 | 144.3° | 132.0° |
| C17 | C16 | O21 | C23 | 61.9° | 73.1° |
| C17 | C16 | C15 | H35 | 178.7° | 179.8° |
| C16 | C17 | C18 | H36 | 177.8° | 179.9° |
| C13 | C18 | C17 | H36 | 180.0° | 180.0° |
| C13 | C18 | C17 | C19 | 178.3° | 179.7° |
| C18 | C13 | C14 | H34 | 179.8° | 179.9° |
| C18 | C17 | C19 | N12 | 150.2° | 132.2° |
| C18 | C17 | C19 | O20 | 31.5° | 47.7° |
| C18 | C17 | C16 | O21 | 178.5° | 179.1° |
| C17 | C18 | C13 | H33 | 177.9° | 179.9° |
| N12 | C19 | C17 | O20 | 178.4° | 179.9° |
| C19 | N12 | C24 | C23 | 36.3° | 75.3° |
| C19 | N12 | C11 | H31 | 105.6° | 30.0° |
| C19 | N12 | C11 | H32 | 12.7° | 150.0° |
| C19 | N12 | C24 | H42 | 85.9° | 45.0° |
| C19 | N12 | C24 | H43 | 158.5° | 164.3° |
| C19 | C17 | C16 | O21 | 3.0° | 1.2° |
| C17 | C19 | N12 | C24 | 5.3° | 5.2° |
| C19 | C17 | C18 | H36 | 1.7° | 0.4° |
| O20 | C19 | N12 | C24 | 176.3° | 174.8° |
| C16 | O21 | C23 | C24 | 66.3° | 44.5° |
| O21 | C16 | C15 | H35 | 0.5° | 1.0° |
| C16 | O21 | C23 | H41 | 172.3° | 165.2° |
| C16 | O21 | C23 | H40 | 55.1° | 75.9° |
| N3 | C22 | H39 | H38 | 120.0° | 120.0° |
| N3 | C22 | H39 | H37 | 120.0° | 120.0° |
| N3 | C22 | H38 | H37 | 120.0° | 120.1° |
| O21 | C23 | C24 | N12 | 4.9° | 45.1° |
| O21 | C23 | C24 | H41 | 121.4° | 120.7° |
| O21 | C23 | C24 | H40 | 121.4° | 120.5° |
| O21 | C23 | H41 | H40 | 115.5° | 119.0° |
| O21 | C23 | C24 | H42 | 127.1° | 75.2° |
| O21 | C23 | C24 | H43 | 117.3° | 165.5° |
| N12 | C24 | C23 | H42 | 122.2° | 120.3° |
| N12 | C24 | C23 | H43 | 122.2° | 120.4° |
| C24 | N12 | C11 | H31 | 78.3° | 149.8° |
| C24 | N12 | C11 | H32 | 163.4° | 29.8° |
| N12 | C24 | C23 | H41 | 126.4° | 75.5° |
| N12 | C24 | C23 | H40 | 116.5° | 165.6° |
| N12 | C24 | H42 | H43 | 112.7° | 119.3° |
| C24 | C23 | H41 | H40 | 115.4° | 118.8° |
| C23 | C24 | H42 | H43 | 112.7° | 119.3° |
| H25 | C4 | C8 | H27 | 0.5° | 0.0° |
| H26 | C6 | C9 | H28 | 0.1° | 0.1° |
| H27 | C8 | C9 | H28 | 1.0° | 0.2° |
| H30 | C10 | C11 | H31 | 162.7° | 180.0° |
| H30 | C10 | C11 | H32 | 44.4° | 60.0° |
| H29 | C10 | C11 | H31 | 80.0° | 60.0° |
| H29 | C10 | C11 | H32 | 161.7° | 180.0° |
| H33 | C13 | C14 | H34 | 0.2° | 0.1° |
| H33 | C13 | C18 | H36 | 2.1° | 0.0° |
| H34 | C14 | C15 | H35 | 1.5° | 0.1° |
| H39 | C22 | H38 | H37 | 120.0° | 120.0° |
| H41 | C23 | C24 | H42 | 111.5° | 164.1° |
| H41 | C23 | C24 | H43 | 4.2° | 44.8° |
| H40 | C23 | C24 | H42 | 5.7° | 45.3° |
| H40 | C23 | C24 | H43 | 121.3° | 74.0° |
