9O9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | doub | 1.22Å | 1.24Å | |
| OBA | CAU | sing | 1.43Å | 1.45Å | |
| C2 | N1 | sing | 1.33Å | 1.36Å | |
| C2 | N3 | sing | 1.34Å | 1.39Å | |
| N1 | C6 | doub | 1.33Å | 1.36Å | |
| N3 | C4 | sing | 1.35Å | 1.35Å | |
| OAY | CAT | sing | 1.43Å | 1.40Å | |
| CAU | CAT | sing | 1.53Å | 1.52Å | |
| CAU | CAV | sing | 1.53Å | 1.50Å | |
| CAW | CAV | sing | 1.53Å | 1.58Å | |
| CAW | OAX | sing | 1.43Å | 1.38Å | |
| CAT | CAS | sing | 1.53Å | 1.48Å | |
| CAS | NAG | sing | 1.46Å | 1.50Å | |
| CAV | OAZ | sing | 1.43Å | 1.47Å | |
| OAX | PBB | sing | 1.61Å | 1.61Å | |
| C6 | NAG | sing | 1.36Å | 1.34Å | |
| C6 | C5 | sing | 1.47Å | 1.43Å | |
| C4 | O4 | doub | 1.22Å | 1.26Å | |
| C4 | C5 | sing | 1.47Å | 1.39Å | |
| NAG | CAD | sing | 1.38Å | 1.40Å | |
| C5 | CAJ | doub | 1.38Å | 1.40Å | |
| OBE | PBB | doub | 1.48Å | 1.51Å | |
| PBB | OBD | sing | 1.61Å | 1.51Å | |
| PBB | OBC | sing | 1.61Å | 1.50Å | |
| CAD | CAC | doub | 1.39Å | 1.38Å | Aromatic |
| CAD | CAE | sing | 1.41Å | 1.44Å | Aromatic |
| CAJ | CAE | sing | 1.42Å | 1.41Å | |
| CAC | CAB | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAF | doub | 1.40Å | 1.41Å | Aromatic |
| CAB | CAP | sing | 1.51Å | 1.42Å | |
| CAB | CAA | doub | 1.39Å | 1.40Å | Aromatic |
| CAF | CAA | sing | 1.36Å | 1.37Å | Aromatic |
| CAA | CAO | sing | 1.51Å | 1.48Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| CAC | H3 | sing | 1.08Å | 1.08Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAJ | H5 | sing | 1.08Å | 1.08Å | |
| CAO | H6 | sing | 1.09Å | 1.10Å | |
| CAO | H7 | sing | 1.09Å | 1.10Å | |
| CAO | H8 | sing | 1.09Å | 1.10Å | |
| CAP | H9 | sing | 1.09Å | 1.10Å | |
| CAP | H10 | sing | 1.09Å | 1.10Å | |
| CAP | H11 | sing | 1.09Å | 1.10Å | |
| CAS | H12 | sing | 1.09Å | 1.10Å | |
| CAS | H13 | sing | 1.09Å | 1.10Å | |
| CAT | H14 | sing | 1.09Å | 1.10Å | |
| CAU | H15 | sing | 1.09Å | 1.10Å | |
| CAV | H16 | sing | 1.09Å | 1.10Å | |
| CAW | H17 | sing | 1.09Å | 1.10Å | |
| CAW | H18 | sing | 1.09Å | 1.10Å | |
| OAY | H19 | sing | 0.97Å | 0.95Å | |
| OAZ | H20 | sing | 0.97Å | 0.95Å | |
| OBA | H21 | sing | 0.97Å | 0.95Å | |
| OBC | H22 | sing | 0.97Å | 0.95Å | |
| OBD | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | N1 | 121.9° | 118.0° |
| O2 | C2 | N3 | 120.4° | 118.0° |
| OBA | CAU | CAT | 108.0° | 109.5° |
| OBA | CAU | CAV | 107.3° | 109.4° |
| OBA | CAU | H15 | 109.9° | 109.5° |
| CAU | OBA | H21 | 109.5° | 114.0° |
| N1 | C2 | N3 | 117.8° | 124.0° |
| C2 | N1 | C6 | 121.3° | 121.6° |
| C2 | N3 | C4 | 122.9° | 121.1° |
| C2 | N3 | H2 | 118.6° | 119.5° |
| N1 | C6 | NAG | 117.4° | 121.9° |
| N1 | C6 | C5 | 121.1° | 118.4° |
| N3 | C4 | O4 | 117.2° | 121.4° |
| N3 | C4 | C5 | 120.4° | 117.2° |
| C4 | N3 | H2 | 118.6° | 119.4° |
| OAY | CAT | CAU | 107.1° | 109.4° |
| OAY | CAT | CAS | 112.3° | 109.4° |
| OAY | CAT | H14 | 108.3° | 109.5° |
| CAT | OAY | H19 | 109.5° | 114.1° |
| CAT | CAU | CAV | 113.4° | 109.5° |
| CAU | CAT | CAS | 114.9° | 109.5° |
| CAU | CAT | H14 | 106.8° | 109.5° |
| CAT | CAU | H15 | 109.0° | 109.5° |
| CAU | CAV | CAW | 106.5° | 109.5° |
| CAU | CAV | OAZ | 106.9° | 109.4° |
| CAV | CAU | H15 | 109.2° | 109.5° |
| CAU | CAV | H16 | 112.1° | 109.5° |
| CAV | CAW | OAX | 111.5° | 109.5° |
| CAW | CAV | OAZ | 107.6° | 109.4° |
| CAW | CAV | H16 | 110.9° | 109.5° |
| CAV | CAW | H17 | 109.0° | 109.4° |
| CAV | CAW | H18 | 109.0° | 109.4° |
| CAW | OAX | PBB | 122.5° | 123.0° |
| OAX | CAW | H17 | 109.0° | 109.5° |
| OAX | CAW | H18 | 109.0° | 109.5° |
| CAT | CAS | NAG | 114.4° | 109.5° |
| CAT | CAS | H12 | 108.3° | 109.5° |
| CAT | CAS | H13 | 108.2° | 109.4° |
| CAS | CAT | H14 | 107.2° | 109.5° |
| CAS | NAG | C6 | 120.0° | 119.8° |
| CAS | NAG | CAD | 118.4° | 119.8° |
| NAG | CAS | H12 | 108.2° | 109.5° |
| NAG | CAS | H13 | 108.2° | 109.5° |
| OAZ | CAV | H16 | 112.5° | 109.5° |
| CAV | OAZ | H20 | 109.5° | 114.0° |
| OAX | PBB | OBE | 115.1° | 109.5° |
| OAX | PBB | OBD | 96.0° | 109.5° |
| OAX | PBB | OBC | 106.0° | 109.5° |
| NAG | C6 | C5 | 121.5° | 119.7° |
| C6 | NAG | CAD | 121.5° | 120.4° |
| C6 | C5 | C4 | 116.5° | 117.7° |
| C6 | C5 | CAJ | 118.6° | 120.0° |
| O4 | C4 | C5 | 122.3° | 121.4° |
| C4 | C5 | CAJ | 124.9° | 122.3° |
| NAG | CAD | CAC | 122.9° | 119.8° |
| NAG | CAD | CAE | 118.5° | 120.9° |
| C5 | CAJ | CAE | 120.1° | 118.8° |
| C5 | CAJ | H5 | 119.9° | 120.6° |
| OBE | PBB | OBD | 112.9° | 109.5° |
| OBE | PBB | OBC | 112.6° | 109.5° |
| OBD | PBB | OBC | 113.0° | 109.5° |
| PBB | OBD | H23 | 109.5° | 114.0° |
| PBB | OBC | H22 | 109.5° | 114.0° |
| CAC | CAD | CAE | 118.5° | 119.3° |
| CAD | CAC | CAB | 121.9° | 119.9° |
| CAD | CAC | H3 | 119.0° | 120.1° |
| CAD | CAE | CAJ | 119.5° | 120.2° |
| CAD | CAE | CAF | 117.8° | 119.7° |
| CAJ | CAE | CAF | 122.6° | 120.1° |
| CAE | CAJ | H5 | 120.0° | 120.6° |
| CAC | CAB | CAP | 117.9° | 119.6° |
| CAC | CAB | CAA | 120.2° | 120.7° |
| CAB | CAC | H3 | 119.0° | 120.0° |
| CAE | CAF | CAA | 122.7° | 119.9° |
| CAE | CAF | H4 | 118.7° | 120.1° |
| CAP | CAB | CAA | 121.9° | 119.7° |
| CAB | CAP | H9 | 109.5° | 109.5° |
| CAB | CAP | H10 | 109.4° | 109.5° |
| CAB | CAP | H11 | 109.5° | 109.5° |
| CAB | CAA | CAF | 118.7° | 120.6° |
| CAB | CAA | CAO | 120.3° | 119.7° |
| CAF | CAA | CAO | 120.9° | 119.8° |
| CAA | CAF | H4 | 118.7° | 120.0° |
| CAA | CAO | H6 | 109.5° | 109.4° |
| CAA | CAO | H7 | 109.5° | 109.4° |
| CAA | CAO | H8 | 109.4° | 109.5° |
| H6 | CAO | H7 | 109.5° | 109.5° |
| H6 | CAO | H8 | 109.5° | 109.5° |
| H7 | CAO | H8 | 109.5° | 109.5° |
| H9 | CAP | H10 | 109.5° | 109.5° |
| H9 | CAP | H11 | 109.4° | 109.4° |
| H10 | CAP | H11 | 109.5° | 109.5° |
| H12 | CAS | H13 | 109.5° | 109.4° |
| H17 | CAW | H18 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | N1 | N3 | 180.0° | 179.7° |
| O2 | C2 | N1 | C6 | 179.7° | 180.0° |
| O2 | C2 | N3 | C4 | 179.6° | 179.7° |
| O2 | C2 | N3 | H2 | 0.4° | 0.0° |
| OBA | CAU | CAT | OAY | 74.8° | 180.0° |
| OBA | CAU | CAT | CAV | 118.8° | 119.9° |
| OBA | CAU | CAT | H15 | 119.3° | 120.0° |
| OBA | CAU | CAV | H15 | 119.1° | 119.9° |
| OBA | CAU | CAV | CAW | 82.3° | 60.0° |
| OBA | CAU | CAT | CAS | 50.7° | 60.1° |
| OBA | CAU | CAV | OAZ | 162.9° | 180.0° |
| OBA | CAU | CAT | H14 | 169.3° | 60.0° |
| OBA | CAU | CAV | H16 | 39.1° | 60.0° |
| N1 | C2 | N3 | C4 | 0.4° | 0.6° |
| C2 | N1 | C6 | NAG | 177.9° | 180.0° |
| C2 | N1 | C6 | C5 | 0.2° | 0.0° |
| N1 | C2 | N3 | H2 | 179.6° | 179.7° |
| N3 | C2 | N1 | C6 | 0.3° | 0.3° |
| C2 | N3 | C4 | H2 | 180.0° | 179.7° |
| C2 | N3 | C4 | O4 | 178.1° | 179.7° |
| C2 | N3 | C4 | C5 | 1.2° | 0.5° |
| N1 | C6 | NAG | CAS | 5.2° | 0.0° |
| N1 | C6 | NAG | C5 | 178.0° | 180.0° |
| N1 | C6 | C5 | C4 | 0.6° | 0.0° |
| N1 | C6 | NAG | CAD | 176.2° | 179.9° |
| N1 | C6 | C5 | CAJ | 179.3° | 180.0° |
| N3 | C4 | C5 | C6 | 1.3° | 0.2° |
| N3 | C4 | O4 | C5 | 179.3° | 179.7° |
| N3 | C4 | C5 | CAJ | 179.9° | 179.7° |
| OAY | CAT | CAU | CAS | 125.5° | 120.0° |
| OAY | CAT | CAU | H14 | 115.9° | 120.0° |
| OAY | CAT | CAU | CAV | 166.4° | 60.0° |
| OAY | CAT | CAS | H14 | 118.8° | 120.0° |
| OAY | CAT | CAS | NAG | 67.3° | 60.0° |
| OAY | CAT | CAS | H12 | 53.4° | 60.0° |
| OAY | CAT | CAS | H13 | 172.0° | 180.0° |
| OAY | CAT | CAU | H15 | 44.5° | 60.0° |
| CAT | CAU | CAV | H15 | 121.8° | 120.1° |
| CAT | CAU | CAV | CAW | 158.6° | 180.0° |
| CAU | CAT | CAS | H14 | 118.5° | 120.1° |
| CAU | CAT | CAS | NAG | 170.0° | 180.0° |
| CAT | CAU | CAV | OAZ | 43.7° | 60.0° |
| CAU | CAT | CAS | H12 | 69.3° | 59.9° |
| CAU | CAT | CAS | H13 | 49.3° | 60.0° |
| CAT | CAU | CAV | H16 | 80.0° | 60.0° |
| CAU | CAT | OAY | H19 | 180.0° | 60.0° |
| CAT | CAU | OBA | H21 | 180.0° | 59.9° |
| CAU | CAV | CAW | OAZ | 114.3° | 120.0° |
| CAU | CAV | CAW | H16 | 122.2° | 120.1° |
| CAU | CAV | CAW | OAX | 179.4° | 175.0° |
| CAV | CAU | CAT | CAS | 68.1° | NaN° |
| CAU | CAV | OAZ | H16 | 123.5° | 120.0° |
| CAV | CAU | CAT | H14 | 50.5° | 59.9° |
| CAU | CAV | CAW | H17 | 60.3° | 55.0° |
| CAU | CAV | CAW | H18 | 59.1° | 64.9° |
| CAU | CAV | OAZ | H20 | 180.0° | 60.0° |
| CAV | CAU | OBA | H21 | 57.4° | 60.1° |
| CAV | CAW | OAX | H17 | 120.3° | 120.0° |
| CAV | CAW | OAX | H18 | 120.3° | 120.0° |
| CAW | CAV | OAZ | H16 | 122.4° | 119.9° |
| CAV | CAW | OAX | PBB | 95.6° | 180.0° |
| CAW | CAV | CAU | H15 | 36.8° | 59.9° |
| CAV | CAW | H17 | H18 | 119.0° | 119.9° |
| CAW | CAV | OAZ | H20 | 65.9° | 60.1° |
| OAX | CAW | CAV | OAZ | 65.0° | 65.0° |
| CAW | OAX | PBB | OBE | 48.4° | 55.0° |
| CAW | OAX | PBB | OBD | 167.2° | 175.0° |
| CAW | OAX | PBB | OBC | 76.8° | 65.0° |
| OAX | CAW | CAV | H16 | 58.4° | 55.0° |
| OAX | CAW | H17 | H18 | 119.1° | 120.0° |
| CAT | CAS | NAG | H12 | 120.7° | 120.1° |
| CAT | CAS | NAG | H13 | 120.7° | 120.0° |
| CAT | CAS | NAG | C6 | 94.3° | 90.0° |
| CAT | CAS | NAG | CAD | 87.1° | 90.0° |
| CAT | CAS | H12 | H13 | 117.8° | 119.9° |
| CAS | CAT | CAU | H15 | 170.0° | 59.9° |
| CAS | CAT | OAY | H19 | 53.0° | 60.0° |
| CAS | NAG | C6 | CAD | 178.6° | 180.0° |
| CAS | NAG | C6 | C5 | 176.7° | 180.0° |
| CAS | NAG | CAD | CAC | 5.8° | 0.0° |
| CAS | NAG | CAD | CAE | 174.2° | 180.0° |
| NAG | CAS | H12 | H13 | 117.8° | 120.0° |
| NAG | CAS | CAT | H14 | 51.5° | 59.9° |
| OAZ | CAV | CAU | H15 | 78.0° | 60.0° |
| OAZ | CAV | CAW | H17 | 174.6° | 175.0° |
| OAZ | CAV | CAW | H18 | 55.3° | 55.1° |
| OAX | PBB | OBE | OBD | 108.9° | 120.0° |
| OAX | PBB | OBE | OBC | 121.7° | 120.0° |
| OAX | PBB | OBD | OBC | 110.3° | 120.0° |
| PBB | OAX | CAW | H17 | 144.0° | 60.0° |
| PBB | OAX | CAW | H18 | 24.7° | 60.0° |
| OAX | PBB | OBC | H22 | 126.8° | 60.0° |
| OAX | PBB | OBD | H23 | 120.5° | 180.0° |
| NAG | C6 | C5 | C4 | 178.6° | 180.0° |
| NAG | C6 | C5 | CAJ | 2.7° | 0.0° |
| C6 | NAG | CAD | CAC | 175.6° | 180.0° |
| C6 | NAG | CAD | CAE | 4.4° | 0.0° |
| C6 | NAG | CAS | H12 | 26.4° | 30.0° |
| C6 | NAG | CAS | H13 | 145.0° | 150.0° |
| C6 | C5 | C4 | O4 | 178.0° | 180.0° |
| C6 | C5 | C4 | CAJ | 178.6° | 180.0° |
| C5 | C6 | NAG | CAD | 1.9° | 0.0° |
| C6 | C5 | CAJ | CAE | 4.6° | 0.1° |
| C6 | C5 | CAJ | H5 | 175.4° | 180.0° |
| O4 | C4 | C5 | CAJ | 0.6° | 0.0° |
| O4 | C4 | N3 | H2 | 1.9° | 0.0° |
| C4 | C5 | CAJ | CAE | 176.8° | 180.0° |
| C5 | C4 | N3 | H2 | 178.7° | 179.7° |
| C4 | C5 | CAJ | H5 | 3.2° | 0.1° |
| NAG | CAD | CAC | CAE | 179.9° | 180.0° |
| NAG | CAD | CAE | CAJ | 2.4° | 0.0° |
| NAG | CAD | CAC | CAB | 178.2° | 180.0° |
| NAG | CAD | CAE | CAF | 179.7° | 180.0° |
| NAG | CAD | CAC | H3 | 1.8° | 0.0° |
| CAD | NAG | CAS | H12 | 152.2° | 150.0° |
| CAD | NAG | CAS | H13 | 33.6° | 30.0° |
| C5 | CAJ | CAE | CAD | 2.1° | 0.1° |
| C5 | CAJ | CAE | H5 | 180.0° | 179.9° |
| C5 | CAJ | CAE | CAF | 175.1° | 180.0° |
| OBE | PBB | OBD | OBC | 129.2° | 120.0° |
| OBE | PBB | OBC | H22 | 0.0° | 179.9° |
| OBE | PBB | OBD | H23 | 0.0° | 60.0° |
| OBD | PBB | OBC | H22 | 129.3° | 60.0° |
| OBC | PBB | OBD | H23 | 129.2° | 60.0° |
| CAC | CAD | CAE | CAJ | 177.6° | 180.0° |
| CAD | CAC | CAB | H3 | 180.0° | 180.0° |
| CAC | CAD | CAE | CAF | 0.2° | 0.0° |
| CAD | CAC | CAB | CAP | 179.9° | 180.0° |
| CAD | CAC | CAB | CAA | 1.8° | 0.1° |
| CAD | CAE | CAJ | CAF | 177.2° | 180.0° |
| CAE | CAD | CAC | CAB | 1.9° | 0.0° |
| CAD | CAE | CAF | CAA | 2.5° | 0.0° |
| CAE | CAD | CAC | H3 | 178.1° | 180.0° |
| CAD | CAE | CAF | H4 | 177.5° | 180.0° |
| CAD | CAE | CAJ | H5 | 177.9° | 180.0° |
| CAJ | CAE | CAF | CAA | 179.8° | 180.0° |
| CAJ | CAE | CAF | H4 | 0.2° | 0.0° |
| CAC | CAB | CAP | CAA | 178.1° | 179.9° |
| CAC | CAB | CAA | CAF | 0.5° | 0.1° |
| CAC | CAB | CAA | CAO | 177.6° | 180.0° |
| CAC | CAB | CAP | H9 | 89.1° | 90.1° |
| CAC | CAB | CAP | H10 | 150.9° | 29.9° |
| CAC | CAB | CAP | H11 | 30.9° | 150.0° |
| CAE | CAF | CAA | CAB | 2.6° | 0.0° |
| CAE | CAF | CAA | H4 | 180.0° | 180.0° |
| CAE | CAF | CAA | CAO | 179.8° | 180.0° |
| CAF | CAE | CAJ | H5 | 4.9° | 0.1° |
| CAP | CAB | CAA | CAF | 177.6° | 180.0° |
| CAP | CAB | CAA | CAO | 0.4° | 0.1° |
| CAP | CAB | CAC | H3 | 0.1° | 0.1° |
| CAB | CAP | H9 | H10 | 120.0° | 120.0° |
| CAB | CAP | H9 | H11 | 120.0° | 120.0° |
| CAB | CAP | H10 | H11 | 120.0° | 120.0° |
| CAB | CAA | CAF | CAO | 177.1° | 179.9° |
| CAA | CAB | CAC | H3 | 178.2° | 180.0° |
| CAB | CAA | CAF | H4 | 177.4° | 179.9° |
| CAB | CAA | CAO | H6 | 88.6° | 90.0° |
| CAB | CAA | CAO | H7 | 151.4° | 150.0° |
| CAB | CAA | CAO | H8 | 31.5° | 30.0° |
| CAA | CAB | CAP | H9 | 89.0° | 90.0° |
| CAA | CAB | CAP | H10 | 31.0° | 150.0° |
| CAA | CAB | CAP | H11 | 151.0° | 29.9° |
| CAF | CAA | CAO | H6 | 88.5° | 90.0° |
| CAF | CAA | CAO | H7 | 31.5° | 30.0° |
| CAF | CAA | CAO | H8 | 151.5° | 149.9° |
| CAO | CAA | CAF | H4 | 0.2° | 0.0° |
| CAA | CAO | H6 | H7 | 120.0° | 119.9° |
| CAA | CAO | H6 | H8 | 120.0° | 120.0° |
| CAA | CAO | H7 | H8 | 120.0° | 120.0° |
| H6 | CAO | H7 | H8 | 120.0° | 120.0° |
| H9 | CAP | H10 | H11 | 120.0° | 120.0° |
| H12 | CAS | CAT | H14 | 172.2° | NaN° |
| H13 | CAS | CAT | H14 | 69.2° | 60.1° |
| H14 | CAT | CAU | H15 | 71.4° | 180.0° |
| H14 | CAT | OAY | H19 | 65.1° | 180.0° |
| H15 | CAU | CAV | H16 | 158.2° | 180.0° |
| H15 | CAU | OBA | H21 | 61.3° | 180.0° |
| H16 | CAV | CAW | H17 | 61.9° | 65.1° |
| H16 | CAV | CAW | H18 | 178.7° | 175.0° |
| H16 | CAV | OAZ | H20 | 56.6° | 180.0° |
