ABJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C14 | sing | 1.52Å | 1.52Å | |
| C14 | C19 | sing | 1.53Å | 1.53Å | |
| C14 | N11 | sing | 1.48Å | 1.48Å | |
| N11 | N15 | sing | 1.23Å | 1.23Å | Aromatic |
| N11 | C7 | sing | 1.34Å | 1.34Å | Aromatic |
| N15 | C13 | doub | 1.34Å | 1.34Å | Aromatic |
| C7 | N3 | sing | 1.35Å | 1.35Å | Aromatic |
| C7 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| N3 | C6 | doub | 1.32Å | 1.32Å | Aromatic |
| C6 | N5 | sing | 1.34Å | 1.34Å | Aromatic |
| N5 | C2 | doub | 1.34Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.32Å | |
| C2 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C28 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.40Å | 1.40Å | Aromatic |
| C27 | C30 | sing | 1.40Å | 1.40Å | Aromatic |
| C30 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C29 | O33 | sing | 1.36Å | 1.36Å | |
| C20 | H201 | sing | 1.10Å | 1.10Å | |
| C20 | H202 | sing | 1.10Å | 1.10Å | |
| C20 | H203 | sing | 1.10Å | 1.10Å | |
| C14 | H14 | sing | 1.10Å | 1.10Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.10Å | 1.10Å | |
| C19 | H193 | sing | 1.10Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H11N | sing | 1.00Å | 1.00Å | |
| N1 | H12N | sing | 1.00Å | 1.00Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| O33 | H33 | sing | 0.95Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C14 | C19 | 108.7° | 108.7° |
| C20 | C14 | N11 | 110.4° | 110.4° |
| C14 | C20 | H201 | 109.5° | 109.5° |
| C14 | C20 | H202 | 109.5° | 109.5° |
| C14 | C20 | H203 | 109.4° | 109.5° |
| C20 | C14 | H14 | 109.3° | 109.3° |
| C19 | C14 | N11 | 109.0° | 109.0° |
| C19 | C14 | H14 | 110.6° | 110.6° |
| C14 | C19 | H191 | 109.5° | 109.5° |
| C14 | C19 | H192 | 109.5° | 109.5° |
| C14 | C19 | H193 | 109.4° | 109.5° |
| C14 | N11 | N15 | 122.3° | 122.3° |
| C14 | N11 | C7 | 126.3° | 126.3° |
| N11 | C14 | H14 | 108.9° | 108.9° |
| N15 | N11 | C7 | 111.4° | 111.4° |
| N11 | N15 | C13 | 111.4° | 111.4° |
| N11 | C7 | N3 | 134.2° | 134.2° |
| N11 | C7 | C4 | 106.4° | 106.4° |
| N15 | C13 | C4 | 106.6° | 106.6° |
| N15 | C13 | C18 | 125.4° | 125.4° |
| N3 | C7 | C4 | 119.4° | 119.4° |
| C7 | N3 | C6 | 120.9° | 120.9° |
| C7 | C4 | C2 | 118.2° | 118.2° |
| C7 | C4 | C13 | 104.3° | 104.3° |
| N3 | C6 | N5 | 121.0° | 121.0° |
| N3 | C6 | H6 | 119.5° | 119.5° |
| C6 | N5 | C2 | 121.8° | 121.8° |
| N5 | C6 | H6 | 119.5° | 119.5° |
| N5 | C2 | N1 | 118.6° | 118.6° |
| N5 | C2 | C4 | 118.7° | 118.7° |
| N1 | C2 | C4 | 122.7° | 122.7° |
| C2 | N1 | H11N | 109.5° | 109.5° |
| C2 | N1 | H12N | 109.5° | 109.5° |
| C2 | C4 | C13 | 137.6° | 137.6° |
| C4 | C13 | C18 | 128.0° | 128.0° |
| C13 | C18 | C28 | 120.8° | 120.8° |
| C13 | C18 | C27 | 120.9° | 120.9° |
| C28 | C18 | C27 | 118.3° | 118.3° |
| C18 | C28 | C29 | 120.8° | 120.8° |
| C18 | C28 | H28 | 119.6° | 119.6° |
| C18 | C27 | C30 | 120.9° | 120.9° |
| C18 | C27 | H27 | 119.6° | 119.6° |
| C28 | C29 | C26 | 120.2° | 120.2° |
| C28 | C29 | O33 | 121.0° | 121.0° |
| C29 | C28 | H28 | 119.6° | 119.6° |
| C27 | C30 | C26 | 120.7° | 120.7° |
| C30 | C27 | H27 | 119.6° | 119.6° |
| C27 | C30 | H30 | 119.7° | 119.7° |
| C30 | C26 | C29 | 119.1° | 119.1° |
| C26 | C30 | H30 | 119.7° | 119.6° |
| C30 | C26 | H26 | 120.5° | 120.4° |
| C26 | C29 | O33 | 118.8° | 118.8° |
| C29 | C26 | H26 | 120.4° | 120.5° |
| C29 | O33 | H33 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.4° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.4° | 109.4° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| H11N | N1 | H12N | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C14 | C19 | N11 | 120.4° | 120.4° |
| C20 | C14 | C19 | H14 | 119.9° | 119.9° |
| C20 | C14 | N11 | H14 | 120.0° | 119.9° |
| C20 | C14 | N11 | N15 | 24.8° | 24.8° |
| C20 | C14 | N11 | C7 | 157.5° | 157.5° |
| C14 | C20 | H201 | H202 | 120.0° | 120.0° |
| C14 | C20 | H201 | H203 | 120.0° | 120.0° |
| C14 | C20 | H202 | H203 | 120.0° | 120.0° |
| C20 | C14 | C19 | H191 | 133.0° | 133.0° |
| C20 | C14 | C19 | H192 | 13.0° | 13.0° |
| C20 | C14 | C19 | H193 | 107.0° | 107.0° |
| C19 | C14 | N11 | H14 | 120.7° | 120.8° |
| C19 | C14 | N11 | N15 | 94.5° | 94.5° |
| C19 | C14 | N11 | C7 | 83.2° | 83.2° |
| C19 | C14 | C20 | H201 | 24.2° | 24.2° |
| C19 | C14 | C20 | H202 | 95.8° | 95.8° |
| C19 | C14 | C20 | H203 | 144.2° | 144.2° |
| C14 | C19 | H191 | H192 | 120.0° | 120.0° |
| C14 | C19 | H191 | H193 | 120.0° | 120.0° |
| C14 | C19 | H192 | H193 | 120.0° | 120.0° |
| C14 | N11 | N15 | C7 | 178.0° | 178.0° |
| C14 | N11 | N15 | C13 | 178.4° | 178.4° |
| C14 | N11 | C7 | N3 | 2.1° | 2.1° |
| C14 | N11 | C7 | C4 | 179.1° | 179.1° |
| N11 | C14 | C20 | H201 | 95.3° | 95.3° |
| N11 | C14 | C20 | H202 | 144.7° | 144.7° |
| N11 | C14 | C20 | H203 | 24.7° | 24.7° |
| N11 | C14 | C19 | H191 | 106.6° | 106.6° |
| N11 | C14 | C19 | H192 | 133.4° | 133.4° |
| N11 | C14 | C19 | H193 | 13.4° | 13.4° |
| N15 | N11 | C7 | N3 | 180.0° | 180.0° |
| N15 | N11 | C7 | C4 | 1.1° | 1.1° |
| N11 | N15 | C13 | C4 | 0.6° | 0.6° |
| N11 | N15 | C13 | C18 | 178.5° | 178.5° |
| N15 | N11 | C14 | H14 | 144.8° | 144.7° |
| C7 | N11 | N15 | C13 | 0.4° | 0.4° |
| N11 | C7 | N3 | C4 | 178.7° | 178.7° |
| N11 | C7 | N3 | C6 | 178.9° | 178.9° |
| N11 | C7 | C4 | C2 | 179.5° | 179.5° |
| N11 | C7 | C4 | C13 | 1.4° | 1.4° |
| C7 | N11 | C14 | H14 | 37.5° | 37.5° |
| N15 | C13 | C4 | C7 | 1.2° | 1.2° |
| N15 | C13 | C4 | C2 | 179.9° | 179.9° |
| N15 | C13 | C4 | C18 | 177.9° | 177.9° |
| N15 | C13 | C18 | C28 | 47.8° | 47.8° |
| N15 | C13 | C18 | C27 | 129.4° | 129.4° |
| C7 | N3 | C6 | N5 | 0.2° | 0.2° |
| N3 | C7 | C4 | C2 | 0.4° | 0.4° |
| N3 | C7 | C4 | C13 | 179.5° | 179.5° |
| C7 | N3 | C6 | H6 | 179.8° | 179.8° |
| C4 | C7 | N3 | C6 | 0.2° | 0.2° |
| C7 | C4 | C2 | N5 | 0.6° | 0.6° |
| C7 | C4 | C2 | N1 | 179.5° | 179.5° |
| C7 | C4 | C2 | C13 | 178.8° | 178.8° |
| C7 | C4 | C13 | C18 | 179.1° | 179.1° |
| N3 | C6 | N5 | H6 | 180.0° | 180.0° |
| N3 | C6 | N5 | C2 | 0.4° | 0.4° |
| C6 | N5 | C2 | N1 | 179.4° | 179.4° |
| C6 | N5 | C2 | C4 | 0.6° | 0.6° |
| N5 | C2 | N1 | C4 | 179.9° | 179.9° |
| N5 | C2 | C4 | C13 | 179.4° | 179.4° |
| C2 | N5 | C6 | H6 | 179.6° | 179.6° |
| N5 | C2 | N1 | H11N | 66.1° | 66.2° |
| N5 | C2 | N1 | H12N | 53.9° | 53.9° |
| N1 | C2 | C4 | C13 | 0.7° | 0.7° |
| C2 | N1 | H11N | H12N | 120.0° | 120.0° |
| C2 | C4 | C13 | C18 | 2.0° | 2.0° |
| C4 | C2 | N1 | H11N | 113.9° | 113.8° |
| C4 | C2 | N1 | H12N | 126.2° | 126.2° |
| C4 | C13 | C18 | C28 | 134.7° | 134.7° |
| C4 | C13 | C18 | C27 | 48.1° | 48.1° |
| C13 | C18 | C28 | C27 | 177.2° | 177.2° |
| C13 | C18 | C28 | C29 | 178.1° | 178.1° |
| C13 | C18 | C27 | C30 | 178.4° | 178.4° |
| C13 | C18 | C28 | H28 | 1.9° | 1.9° |
| C13 | C18 | C27 | H27 | 1.6° | 1.6° |
| C18 | C28 | C29 | H28 | 180.0° | 180.0° |
| C28 | C18 | C27 | C30 | 1.2° | 1.2° |
| C18 | C28 | C29 | C26 | 0.3° | 0.3° |
| C18 | C28 | C29 | O33 | 179.1° | 179.1° |
| C28 | C18 | C27 | H27 | 178.8° | 178.8° |
| C27 | C18 | C28 | C29 | 0.9° | 0.9° |
| C18 | C27 | C30 | H27 | 180.0° | 180.0° |
| C18 | C27 | C30 | C26 | 0.9° | 0.9° |
| C27 | C18 | C28 | H28 | 179.1° | 179.1° |
| C18 | C27 | C30 | H30 | 179.2° | 179.1° |
| C28 | C29 | C26 | C30 | 0.1° | 0.1° |
| C28 | C29 | C26 | O33 | 179.4° | 179.4° |
| C28 | C29 | C26 | H26 | 179.9° | 179.9° |
| C28 | C29 | O33 | H33 | 30.1° | 30.1° |
| C27 | C30 | C26 | H30 | 180.0° | 180.0° |
| C27 | C30 | C26 | C29 | 0.2° | 0.2° |
| C27 | C30 | C26 | H26 | 179.8° | 179.8° |
| C30 | C26 | C29 | H26 | 180.0° | 180.0° |
| C30 | C26 | C29 | O33 | 179.5° | 179.5° |
| C26 | C30 | C27 | H27 | 179.1° | 179.1° |
| C26 | C29 | C28 | H28 | 179.8° | 179.8° |
| C29 | C26 | C30 | H30 | 179.8° | 179.8° |
| C26 | C29 | O33 | H33 | 149.4° | 149.4° |
| O33 | C29 | C28 | H28 | 0.8° | 0.8° |
| O33 | C29 | C26 | H26 | 0.5° | 0.5° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| H201 | C20 | C14 | H14 | 145.0° | 145.0° |
| H202 | C20 | C14 | H14 | 25.0° | 25.0° |
| H203 | C20 | C14 | H14 | 95.0° | 95.0° |
| H14 | C14 | C19 | H191 | 13.1° | 13.0° |
| H14 | C14 | C19 | H192 | 106.9° | 106.9° |
| H14 | C14 | C19 | H193 | 133.1° | 133.1° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H27 | C27 | C30 | H30 | 0.8° | 0.9° |
| H30 | C30 | C26 | H26 | 0.2° | 0.3° |
