JLI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | N4 | sing | 1.34Å | 1.33Å | Aromatic |
| C1 | N7 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C6 | sing | 1.47Å | 1.45Å | |
| C2 | N10 | sing | 1.36Å | 1.35Å | Aromatic |
| C3 | C16 | sing | 1.48Å | 1.46Å | |
| C3 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| N4 | C9 | doub | 1.32Å | 1.33Å | Aromatic |
| N5 | C8 | sing | 1.35Å | 1.38Å | Aromatic |
| C6 | N14 | sing | 1.35Å | 1.37Å | |
| C6 | O18 | doub | 1.22Å | 1.24Å | |
| N7 | C17 | sing | 1.37Å | 1.39Å | Aromatic |
| N7 | C12 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C8 | C19 | sing | 1.48Å | 1.46Å | |
| C9 | N14 | sing | 1.39Å | 1.39Å | |
| C9 | C15 | sing | 1.41Å | 1.43Å | Aromatic |
| N10 | C22 | sing | 1.47Å | 1.46Å | |
| N10 | N11 | sing | 1.40Å | 1.38Å | Aromatic |
| N11 | C13 | doub | 1.31Å | 1.33Å | Aromatic |
| C15 | C17 | doub | 1.35Å | 1.36Å | Aromatic |
| C16 | O21 | sing | 1.35Å | 1.35Å | |
| C16 | O20 | doub | 1.21Å | 1.26Å | |
| C19 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C27 | sing | 1.38Å | 1.37Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | H29 | sing | 1.08Å | 1.08Å | |
| C15 | H31 | sing | 1.08Å | 1.08Å | |
| C17 | H32 | sing | 1.08Å | 1.08Å | |
| C22 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C24 | H38 | sing | 1.08Å | 1.08Å | |
| C26 | H40 | sing | 1.08Å | 1.08Å | |
| C12 | H28 | sing | 1.08Å | 1.08Å | |
| N14 | H30 | sing | 0.97Å | 1.00Å | |
| O21 | H33 | sing | 0.97Å | 0.95Å | |
| C23 | H37 | sing | 1.08Å | 1.08Å | |
| C25 | H39 | sing | 1.08Å | 1.08Å | |
| C27 | H41 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C1 | N4 | 128.1° | 131.6° |
| N5 | C1 | N7 | 111.4° | 108.1° |
| C1 | N5 | C8 | 104.8° | 109.2° |
| N4 | C1 | N7 | 120.5° | 120.2° |
| C1 | N4 | C9 | 119.1° | 120.9° |
| C1 | N7 | C17 | 120.7° | 120.2° |
| C1 | N7 | C12 | 106.9° | 107.3° |
| C3 | C2 | C6 | 133.8° | 126.5° |
| C3 | C2 | N10 | 106.1° | 107.0° |
| C2 | C3 | C16 | 127.2° | 126.4° |
| C2 | C3 | C13 | 104.8° | 107.2° |
| C6 | C2 | N10 | 119.6° | 126.6° |
| C2 | C6 | N14 | 117.1° | 120.0° |
| C2 | C6 | O18 | 120.7° | 120.0° |
| C2 | N10 | C22 | 129.2° | 125.9° |
| C2 | N10 | N11 | 112.0° | 108.2° |
| C16 | C3 | C13 | 127.9° | 126.4° |
| C3 | C16 | O21 | 115.3° | 120.0° |
| C3 | C16 | O20 | 119.3° | 120.0° |
| C3 | C13 | N11 | 111.8° | 108.5° |
| C3 | C13 | H29 | 124.1° | 125.8° |
| N4 | C9 | N14 | 112.3° | 119.9° |
| N4 | C9 | C15 | 123.7° | 120.2° |
| N5 | C8 | C12 | 111.0° | 108.3° |
| N5 | C8 | C19 | 118.2° | 125.8° |
| N14 | C6 | O18 | 121.7° | 120.0° |
| C6 | N14 | C9 | 124.0° | 120.0° |
| C6 | N14 | H30 | 118.0° | 120.0° |
| C17 | N7 | C12 | 132.3° | 132.5° |
| N7 | C17 | C15 | 120.0° | 119.2° |
| N7 | C17 | H32 | 120.0° | 120.4° |
| N7 | C12 | C8 | 105.8° | 107.0° |
| N7 | C12 | H28 | 127.1° | 126.5° |
| C12 | C8 | C19 | 130.3° | 125.9° |
| C8 | C12 | H28 | 127.1° | 126.5° |
| C8 | C19 | C23 | 120.4° | 120.2° |
| C8 | C19 | C24 | 120.4° | 120.1° |
| N14 | C9 | C15 | 124.0° | 119.9° |
| C9 | N14 | H30 | 118.0° | 120.0° |
| C9 | C15 | C17 | 115.9° | 119.3° |
| C9 | C15 | H31 | 122.0° | 120.4° |
| C22 | N10 | N11 | 118.8° | 125.9° |
| N10 | C22 | H34 | 109.5° | 109.5° |
| N10 | C22 | H36 | 109.5° | 109.4° |
| N10 | C22 | H35 | 109.5° | 109.4° |
| N10 | N11 | C13 | 105.3° | 109.2° |
| N11 | C13 | H29 | 124.1° | 125.7° |
| C17 | C15 | H31 | 122.0° | 120.3° |
| C15 | C17 | H32 | 120.0° | 120.4° |
| O21 | C16 | O20 | 125.3° | 120.0° |
| C16 | O21 | H33 | 109.5° | 117.0° |
| C23 | C19 | C24 | 118.5° | 119.7° |
| C19 | C23 | C26 | 120.5° | 119.9° |
| C19 | C23 | H37 | 119.8° | 120.0° |
| C19 | C24 | C25 | 120.3° | 119.9° |
| C19 | C24 | H38 | 119.8° | 120.0° |
| C23 | C26 | C27 | 120.2° | 120.1° |
| C23 | C26 | H40 | 119.9° | 120.0° |
| C26 | C23 | H37 | 119.8° | 120.1° |
| C24 | C25 | C27 | 120.4° | 120.1° |
| C25 | C24 | H38 | 119.8° | 120.1° |
| C24 | C25 | H39 | 119.9° | 119.9° |
| C25 | C27 | C26 | 119.8° | 120.2° |
| C27 | C25 | H39 | 119.8° | 119.9° |
| C25 | C27 | H41 | 120.1° | 119.9° |
| C27 | C26 | H40 | 119.9° | 119.9° |
| C26 | C27 | H41 | 120.1° | 119.9° |
| H34 | C22 | H36 | 109.4° | 109.5° |
| H34 | C22 | H35 | 109.5° | 109.5° |
| H36 | C22 | H35 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C1 | N4 | N7 | 178.8° | 179.8° |
| N5 | C1 | N4 | C9 | 180.0° | 180.0° |
| N5 | C1 | N7 | C17 | 179.9° | 179.9° |
| N5 | C1 | N7 | C12 | 0.6° | 0.4° |
| C1 | N5 | C8 | C12 | 1.9° | 0.0° |
| C1 | N5 | C8 | C19 | 174.3° | 179.7° |
| N4 | C1 | N5 | C8 | 179.7° | 180.0° |
| N4 | C1 | N7 | C17 | 1.0° | 0.2° |
| N4 | C1 | N7 | C12 | 178.4° | 179.8° |
| C1 | N4 | C9 | N14 | 179.6° | 180.0° |
| C1 | N4 | C9 | C15 | 1.5° | 0.1° |
| N7 | C1 | N4 | C9 | 1.2° | 0.2° |
| N7 | C1 | N5 | C8 | 0.8° | 0.2° |
| C1 | N7 | C17 | C12 | 179.2° | 179.4° |
| C1 | N7 | C12 | C8 | 1.7° | 0.4° |
| C1 | N7 | C17 | C15 | 1.1° | 0.0° |
| C1 | N7 | C17 | H32 | 179.0° | 179.9° |
| C1 | N7 | C12 | H28 | 178.3° | 179.5° |
| C3 | C2 | C6 | N10 | 171.4° | 179.8° |
| C2 | C3 | C16 | C13 | 175.0° | 180.0° |
| C3 | C2 | C6 | N14 | 6.0° | 100.2° |
| C3 | C2 | C6 | O18 | 166.2° | 80.1° |
| C3 | C2 | N10 | C22 | 177.7° | 180.0° |
| C3 | C2 | N10 | N11 | 2.0° | 0.0° |
| C2 | C3 | C13 | N11 | 0.8° | 0.3° |
| C2 | C3 | C16 | O21 | 171.7° | 180.0° |
| C2 | C3 | C16 | O20 | 12.8° | 0.0° |
| C2 | C3 | C13 | H29 | 179.2° | 179.9° |
| C6 | C2 | C3 | C16 | 10.2° | 0.0° |
| C6 | C2 | C3 | C13 | 173.9° | 180.0° |
| C2 | C6 | N14 | O18 | 172.1° | 179.6° |
| C2 | C6 | N14 | C9 | 177.7° | 174.6° |
| C6 | C2 | N10 | C22 | 4.1° | 0.2° |
| C6 | C2 | N10 | N11 | 175.6° | 179.9° |
| C2 | C6 | N14 | H30 | 2.3° | 5.5° |
| N10 | C2 | C3 | C16 | 177.6° | 179.9° |
| N10 | C2 | C3 | C13 | 1.7° | 0.2° |
| N10 | C2 | C6 | N14 | 177.4° | 79.6° |
| N10 | C2 | C6 | O18 | 5.2° | 100.0° |
| C2 | N10 | C22 | N11 | 179.7° | 180.0° |
| C2 | N10 | N11 | C13 | 1.5° | 0.2° |
| C2 | N10 | C22 | H34 | 179.7° | 95.0° |
| C2 | N10 | C22 | H36 | 59.7° | 145.0° |
| C2 | N10 | C22 | H35 | 60.3° | 25.0° |
| C16 | C3 | C13 | N11 | 176.7° | 179.7° |
| C3 | C16 | O21 | O20 | 175.2° | 180.0° |
| C16 | C3 | C13 | H29 | 3.3° | 0.1° |
| C3 | C16 | O21 | H33 | 175.2° | 180.0° |
| C3 | C13 | N11 | N10 | 0.4° | 0.3° |
| C3 | C13 | N11 | H29 | 180.0° | 179.7° |
| C13 | C3 | C16 | O21 | 13.4° | 0.0° |
| C13 | C3 | C16 | O20 | 162.1° | 179.9° |
| N4 | C9 | N14 | C6 | 144.2° | 0.1° |
| N4 | C9 | N14 | C15 | 178.9° | 179.9° |
| N4 | C9 | C15 | C17 | 1.6° | 0.4° |
| N4 | C9 | C15 | H31 | 178.4° | 180.0° |
| N4 | C9 | N14 | H30 | 35.8° | 180.0° |
| N5 | C8 | C12 | N7 | 2.3° | 0.2° |
| N5 | C8 | C12 | C19 | 171.2° | 179.7° |
| N5 | C8 | C19 | C23 | 0.3° | 0.3° |
| N5 | C8 | C19 | C24 | 170.4° | 179.6° |
| N5 | C8 | C12 | H28 | 177.7° | 179.6° |
| C6 | N14 | C9 | H30 | 180.0° | 179.9° |
| C6 | N14 | C9 | C15 | 34.7° | 180.0° |
| O18 | C6 | N14 | C9 | 5.6° | 5.1° |
| O18 | C6 | N14 | H30 | 174.5° | 174.8° |
| C17 | N7 | C12 | C8 | 179.0° | 179.8° |
| N7 | C17 | C15 | C9 | 1.3° | 0.3° |
| N7 | C17 | C15 | H32 | 180.0° | 180.0° |
| N7 | C17 | C15 | H31 | 178.7° | 180.0° |
| C17 | N7 | C12 | H28 | 1.0° | 0.0° |
| N7 | C12 | C8 | H28 | 180.0° | 179.8° |
| N7 | C12 | C8 | C19 | 173.5° | 180.0° |
| C12 | N7 | C17 | C15 | 178.1° | 179.4° |
| C12 | N7 | C17 | H32 | 1.9° | 0.6° |
| C12 | C8 | C19 | C23 | 170.9° | 180.0° |
| C12 | C8 | C19 | C24 | 0.3° | 0.0° |
| C8 | C19 | C23 | C24 | 170.8° | 180.0° |
| C8 | C19 | C23 | C26 | 175.7° | 180.0° |
| C8 | C19 | C24 | C25 | 177.2° | 180.0° |
| C8 | C19 | C24 | H38 | 2.8° | 0.4° |
| C19 | C8 | C12 | H28 | 6.5° | 0.1° |
| C8 | C19 | C23 | H37 | 4.3° | 0.1° |
| N14 | C9 | C15 | C17 | 179.6° | 179.7° |
| N14 | C9 | C15 | H31 | 0.4° | 0.1° |
| C9 | C15 | C17 | H31 | 180.0° | 179.6° |
| C9 | C15 | C17 | H32 | 178.7° | 179.6° |
| C15 | C9 | N14 | H30 | 145.4° | 0.1° |
| C22 | N10 | N11 | C13 | 178.2° | 179.8° |
| N10 | C22 | H34 | H36 | 120.0° | 120.0° |
| N10 | C22 | H34 | H35 | 120.0° | 120.0° |
| N10 | C22 | H36 | H35 | 120.0° | 119.9° |
| N10 | N11 | C13 | H29 | 179.6° | 179.9° |
| N11 | N10 | C22 | H34 | 0.0° | 85.0° |
| N11 | N10 | C22 | H36 | 120.0° | 35.0° |
| N11 | N10 | C22 | H35 | 120.0° | 154.9° |
| O20 | C16 | O21 | H33 | 0.0° | 0.0° |
| C19 | C23 | C26 | H37 | 180.0° | 180.0° |
| C23 | C19 | C24 | C25 | 6.4° | 0.1° |
| C19 | C23 | C26 | C27 | 0.8° | 0.3° |
| C23 | C19 | C24 | H38 | 173.7° | 179.7° |
| C19 | C23 | C26 | H40 | 179.2° | 179.8° |
| C24 | C19 | C23 | C26 | 4.8° | 0.0° |
| C19 | C24 | C25 | H38 | 180.0° | 179.6° |
| C19 | C24 | C25 | C27 | 3.8° | 0.4° |
| C24 | C19 | C23 | H37 | 175.1° | 180.0° |
| C19 | C24 | C25 | H39 | 176.2° | 179.7° |
| C23 | C26 | C27 | C25 | 1.8° | 0.6° |
| C23 | C26 | C27 | H40 | 180.0° | 179.5° |
| C23 | C26 | C27 | H41 | 178.2° | 180.0° |
| C24 | C25 | C27 | H39 | 180.0° | 179.9° |
| C24 | C25 | C27 | C26 | 0.3° | 0.6° |
| C24 | C25 | C27 | H41 | 179.7° | 180.0° |
| C25 | C27 | C26 | H41 | 180.0° | 179.4° |
| C27 | C25 | C24 | H38 | 176.2° | 180.0° |
| C25 | C27 | C26 | H40 | 178.1° | 179.9° |
| C27 | C26 | C23 | H37 | 179.2° | 179.8° |
| C26 | C27 | C25 | H39 | 179.7° | 179.5° |
| H31 | C15 | C17 | H32 | 1.3° | 0.0° |
| H34 | C22 | H36 | H35 | 120.0° | 120.0° |
| H38 | C24 | C25 | H39 | 3.8° | 0.1° |
| H40 | C26 | C23 | H37 | 0.8° | 0.3° |
| H40 | C26 | C27 | H41 | 1.9° | 0.5° |
| H39 | C25 | C27 | H41 | 0.3° | 0.0° |
