4X7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | PAV | doub | 1.48Å | 1.49Å | |
| PAV | OAF | sing | 1.61Å | 1.54Å | |
| PAV | CAJ | sing | 1.82Å | 1.84Å | |
| PAV | OAE | sing | 1.61Å | 1.48Å | |
| CAI | OAO | sing | 1.43Å | 1.43Å | |
| CAI | CAJ | sing | 1.53Å | 1.51Å | |
| CAT | OAO | sing | 1.43Å | 1.37Å | |
| CAT | CAH | sing | 1.53Å | 1.51Å | |
| CAT | CAK | sing | 1.53Å | 1.50Å | |
| OAD | CAH | sing | 1.43Å | 1.39Å | |
| CAK | N9 | sing | 1.47Å | 1.44Å | |
| N9 | C8 | sing | 1.36Å | 1.34Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.40Å | Aromatic |
| N3 | C4 | sing | 1.34Å | 1.41Å | |
| N3 | C2 | doub | 1.31Å | 1.28Å | |
| C8 | N7 | doub | 1.30Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| N2 | C2 | sing | 1.37Å | 1.42Å | |
| C2 | N1 | sing | 1.36Å | 1.39Å | |
| N7 | C5 | sing | 1.36Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.38Å | |
| N1 | C6 | sing | 1.35Å | 1.36Å | |
| C6 | O6 | doub | 1.22Å | 1.37Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| OAE | H5 | sing | 0.97Å | 0.95Å | |
| OAF | H6 | sing | 0.97Å | 0.95Å | |
| CAJ | H7 | sing | 1.09Å | 1.10Å | |
| CAJ | H8 | sing | 1.09Å | 1.10Å | |
| CAI | H9 | sing | 1.09Å | 1.10Å | |
| CAI | H10 | sing | 1.09Å | 1.10Å | |
| CAT | H11 | sing | 1.09Å | 1.10Å | |
| CAH | H12 | sing | 1.09Å | 1.10Å | |
| CAH | H13 | sing | 1.09Å | 1.10Å | |
| OAD | H14 | sing | 0.97Å | 0.95Å | |
| CAK | H15 | sing | 1.09Å | 1.10Å | |
| CAK | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAC | PAV | OAF | 108.9° | 109.5° |
| OAC | PAV | CAJ | 109.3° | 109.5° |
| OAC | PAV | OAE | 109.4° | 109.5° |
| OAF | PAV | CAJ | 109.9° | 109.5° |
| OAF | PAV | OAE | 109.5° | 109.5° |
| PAV | OAF | H6 | 109.5° | 114.0° |
| CAJ | PAV | OAE | 109.8° | 109.5° |
| PAV | CAJ | CAI | 110.4° | 109.5° |
| PAV | CAJ | H7 | 109.2° | 109.5° |
| PAV | CAJ | H8 | 109.2° | 109.5° |
| PAV | OAE | H5 | 109.5° | 113.9° |
| OAO | CAI | CAJ | 109.0° | 109.5° |
| CAI | OAO | CAT | 119.9° | 114.0° |
| OAO | CAI | H9 | 109.6° | 109.5° |
| OAO | CAI | H10 | 109.6° | 109.5° |
| CAI | CAJ | H7 | 109.2° | 109.5° |
| CAI | CAJ | H8 | 109.3° | 109.5° |
| CAJ | CAI | H9 | 109.6° | 109.5° |
| CAJ | CAI | H10 | 109.6° | 109.5° |
| OAO | CAT | CAH | 108.7° | 109.5° |
| OAO | CAT | CAK | 109.6° | 109.5° |
| OAO | CAT | H11 | 109.9° | 109.5° |
| CAH | CAT | CAK | 112.7° | 109.5° |
| CAT | CAH | OAD | 117.8° | 109.5° |
| CAH | CAT | H11 | 108.0° | 109.5° |
| CAT | CAH | H12 | 107.4° | 109.5° |
| CAT | CAH | H13 | 107.4° | 109.5° |
| CAT | CAK | N9 | 117.5° | 109.5° |
| CAK | CAT | H11 | 108.0° | 109.4° |
| CAT | CAK | H15 | 107.4° | 109.5° |
| CAT | CAK | H16 | 107.5° | 109.5° |
| OAD | CAH | H12 | 107.3° | 109.5° |
| OAD | CAH | H13 | 107.3° | 109.5° |
| CAH | OAD | H14 | 109.5° | 114.0° |
| CAK | N9 | C8 | 125.5° | 126.3° |
| CAK | N9 | C4 | 125.6° | 126.2° |
| N9 | CAK | H15 | 107.4° | 109.5° |
| N9 | CAK | H16 | 107.4° | 109.4° |
| C8 | N9 | C4 | 108.9° | 107.5° |
| N9 | C8 | N7 | 108.4° | 109.8° |
| N9 | C8 | H1 | 125.8° | 125.1° |
| N9 | C4 | N3 | 133.7° | 134.2° |
| N9 | C4 | C5 | 107.0° | 106.1° |
| C4 | N3 | C2 | 120.6° | 121.1° |
| N3 | C4 | C5 | 119.4° | 119.7° |
| N3 | C2 | N2 | 119.9° | 119.0° |
| N3 | C2 | N1 | 120.5° | 121.9° |
| C8 | N7 | C5 | 109.1° | 109.3° |
| N7 | C8 | H1 | 125.8° | 125.0° |
| C4 | C5 | N7 | 106.6° | 107.3° |
| C4 | C5 | C6 | 119.2° | 118.6° |
| N2 | C2 | N1 | 119.6° | 119.1° |
| C2 | N2 | H3 | 120.0° | 120.1° |
| C2 | N2 | H4 | 120.0° | 120.0° |
| C2 | N1 | C6 | 122.4° | 120.4° |
| C2 | N1 | H2 | 118.8° | 119.8° |
| N7 | C5 | C6 | 134.2° | 134.2° |
| C5 | C6 | N1 | 117.9° | 118.3° |
| C5 | C6 | O6 | 121.2° | 120.8° |
| N1 | C6 | O6 | 120.9° | 120.8° |
| C6 | N1 | H2 | 118.8° | 119.8° |
| H3 | N2 | H4 | 120.0° | 120.0° |
| H7 | CAJ | H8 | 109.5° | 109.5° |
| H9 | CAI | H10 | 109.5° | 109.4° |
| H12 | CAH | H13 | 109.5° | 109.4° |
| H15 | CAK | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | PAV | OAF | CAJ | 119.7° | 120.0° |
| OAC | PAV | OAF | OAE | 119.6° | 120.0° |
| OAC | PAV | CAJ | OAE | 120.0° | 120.0° |
| OAC | PAV | CAJ | CAI | 80.2° | 55.0° |
| OAC | PAV | OAE | H5 | 0.0° | 60.1° |
| OAC | PAV | OAF | H6 | 0.0° | 180.0° |
| OAC | PAV | CAJ | H7 | 159.7° | 65.0° |
| OAC | PAV | CAJ | H8 | 40.0° | 175.0° |
| OAF | PAV | CAJ | OAE | 120.5° | 120.0° |
| OAF | PAV | CAJ | CAI | 39.2° | 65.0° |
| OAF | PAV | OAE | H5 | 119.3° | 59.9° |
| OAF | PAV | CAJ | H7 | 80.9° | 175.0° |
| OAF | PAV | CAJ | H8 | 159.4° | 55.0° |
| PAV | CAJ | CAI | OAO | 177.6° | 180.0° |
| PAV | CAJ | CAI | H7 | 120.1° | 120.0° |
| PAV | CAJ | CAI | H8 | 120.2° | 120.0° |
| CAJ | PAV | OAE | H5 | 119.9° | 179.9° |
| CAJ | PAV | OAF | H6 | 119.7° | 60.0° |
| PAV | CAJ | H7 | H8 | 119.5° | 120.0° |
| PAV | CAJ | CAI | H9 | 62.4° | 60.0° |
| PAV | CAJ | CAI | H10 | 57.7° | 60.0° |
| OAE | PAV | CAJ | CAI | 159.7° | 175.0° |
| OAE | PAV | OAF | H6 | 119.6° | 60.0° |
| OAE | PAV | CAJ | H7 | 39.6° | 55.0° |
| OAE | PAV | CAJ | H8 | 80.1° | 65.0° |
| OAO | CAI | CAJ | H9 | 119.9° | 120.0° |
| OAO | CAI | CAJ | H10 | 119.9° | 120.0° |
| CAI | OAO | CAT | CAH | 173.5° | 90.0° |
| CAI | OAO | CAT | CAK | 49.9° | 150.0° |
| OAO | CAI | CAJ | H7 | 62.2° | 60.0° |
| OAO | CAI | CAJ | H8 | 57.5° | 60.0° |
| OAO | CAI | H9 | H10 | 120.3° | 120.0° |
| CAI | OAO | CAT | H11 | 68.6° | 30.0° |
| CAJ | CAI | OAO | CAT | 178.5° | 180.0° |
| CAI | CAJ | H7 | H8 | 119.6° | 120.0° |
| CAJ | CAI | H9 | H10 | 120.2° | 120.0° |
| OAO | CAT | CAH | CAK | 121.6° | 120.0° |
| OAO | CAT | CAH | H11 | 119.1° | 120.0° |
| OAO | CAT | CAK | H11 | 119.7° | 120.0° |
| OAO | CAT | CAH | OAD | 52.5° | 65.0° |
| OAO | CAT | CAK | N9 | 65.2° | 65.0° |
| CAT | OAO | CAI | H9 | 61.6° | 60.0° |
| CAT | OAO | CAI | H10 | 58.6° | 60.0° |
| OAO | CAT | CAH | H12 | 173.7° | 55.0° |
| OAO | CAT | CAH | H13 | 68.7° | 174.9° |
| OAO | CAT | CAK | H15 | 173.6° | 55.1° |
| OAO | CAT | CAK | H16 | 55.9° | 175.0° |
| CAH | CAT | CAK | H11 | 119.2° | 120.0° |
| CAT | CAH | OAD | H12 | 121.2° | 120.0° |
| CAT | CAH | OAD | H13 | 121.2° | 120.0° |
| CAH | CAT | CAK | N9 | 55.9° | 175.0° |
| CAT | CAH | H12 | H13 | 116.3° | 120.0° |
| CAT | CAH | OAD | H14 | 180.0° | 180.0° |
| CAH | CAT | CAK | H15 | 65.2° | 65.0° |
| CAH | CAT | CAK | H16 | 177.0° | 55.0° |
| CAK | CAT | CAH | OAD | 174.1° | 55.0° |
| CAT | CAK | N9 | H15 | 121.1° | 120.0° |
| CAT | CAK | N9 | H16 | 121.2° | 120.0° |
| CAT | CAK | N9 | C8 | 100.2° | 95.0° |
| CAT | CAK | N9 | C4 | 79.8° | 85.0° |
| CAK | CAT | CAH | H12 | 64.7° | 175.0° |
| CAK | CAT | CAH | H13 | 53.0° | 65.0° |
| CAT | CAK | H15 | H16 | 116.4° | 120.0° |
| OAD | CAH | CAT | H11 | 66.6° | 175.0° |
| OAD | CAH | H12 | H13 | 116.2° | 120.0° |
| CAK | N9 | C8 | C4 | 180.0° | 180.0° |
| CAK | N9 | C4 | N3 | 0.1° | 0.3° |
| CAK | N9 | C8 | N7 | 180.0° | 179.8° |
| CAK | N9 | C4 | C5 | 180.0° | 180.0° |
| CAK | N9 | C8 | H1 | 0.0° | 0.1° |
| N9 | CAK | CAT | H11 | 175.1° | 55.0° |
| N9 | CAK | H15 | H16 | 116.3° | 120.0° |
| C8 | N9 | C4 | N3 | 179.9° | 179.7° |
| N9 | C8 | N7 | H1 | 180.0° | 179.6° |
| C8 | N9 | C4 | C5 | 0.0° | 0.0° |
| N9 | C8 | N7 | C5 | 0.0° | 0.4° |
| C8 | N9 | CAK | H15 | 138.7° | 145.0° |
| C8 | N9 | CAK | H16 | 21.0° | 25.0° |
| N9 | C4 | N3 | C5 | 179.9° | 179.6° |
| N9 | C4 | N3 | C2 | 179.9° | 179.6° |
| C4 | N9 | C8 | N7 | 0.0° | 0.2° |
| N9 | C4 | C5 | N7 | 0.1° | 0.3° |
| N9 | C4 | C5 | C6 | 180.0° | 179.8° |
| C4 | N9 | C8 | H1 | 180.0° | 179.9° |
| C4 | N9 | CAK | H15 | 41.3° | 35.1° |
| C4 | N9 | CAK | H16 | 159.0° | 155.0° |
| C4 | N3 | C2 | N2 | 180.0° | 180.0° |
| C4 | N3 | C2 | N1 | 0.1° | 0.0° |
| N3 | C4 | C5 | N7 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C2 | N3 | C4 | C5 | 0.0° | 0.0° |
| N3 | C2 | N2 | N1 | 179.9° | 179.9° |
| N3 | C2 | N1 | C6 | 0.1° | 0.0° |
| N3 | C2 | N1 | H2 | 179.9° | 180.0° |
| N3 | C2 | N2 | H3 | 0.0° | 0.0° |
| N3 | C2 | N2 | H4 | 180.0° | 180.0° |
| C8 | N7 | C5 | C4 | 0.1° | 0.4° |
| C8 | N7 | C5 | C6 | 180.0° | 179.7° |
| C4 | C5 | N7 | C6 | 179.9° | 179.9° |
| C4 | C5 | C6 | N1 | 0.0° | 0.1° |
| C4 | C5 | C6 | O6 | 180.0° | 180.0° |
| N2 | C2 | N1 | C6 | 180.0° | 180.0° |
| N2 | C2 | N1 | H2 | 0.0° | 0.0° |
| C2 | N2 | H3 | H4 | 180.0° | 180.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| C2 | N1 | C6 | H2 | 180.0° | 180.0° |
| C2 | N1 | C6 | O6 | 179.9° | 180.0° |
| N1 | C2 | N2 | H3 | 179.9° | 180.0° |
| N1 | C2 | N2 | H4 | 0.1° | 0.0° |
| N7 | C5 | C6 | N1 | 179.9° | 180.0° |
| N7 | C5 | C6 | O6 | 0.1° | 0.1° |
| C5 | N7 | C8 | H1 | 180.0° | 180.0° |
| C5 | C6 | N1 | O6 | 180.0° | 179.9° |
| C5 | C6 | N1 | H2 | 180.0° | 180.0° |
| O6 | C6 | N1 | H2 | 0.0° | 0.0° |
| H7 | CAJ | CAI | H9 | 57.7° | 180.0° |
| H7 | CAJ | CAI | H10 | 177.8° | 60.0° |
| H8 | CAJ | CAI | H9 | 177.4° | 60.0° |
| H8 | CAJ | CAI | H10 | 62.5° | 180.0° |
| H11 | CAT | CAH | H12 | 54.5° | 65.0° |
| H11 | CAT | CAH | H13 | 172.2° | 54.9° |
| H11 | CAT | CAK | H15 | 53.9° | 175.0° |
| H11 | CAT | CAK | H16 | 63.8° | 65.0° |
| H12 | CAH | OAD | H14 | 58.8° | 60.0° |
| H13 | CAH | OAD | H14 | 58.8° | 60.0° |
