18H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAD | C2 | sing | 1.38Å | 1.33Å | |
| C2 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | CAB | sing | 1.51Å | 1.40Å | |
| C6 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | NAE | sing | 1.38Å | 1.33Å | |
| C5 | CAF | sing | 1.43Å | 1.49Å | |
| CAF | CAG | trip | 1.17Å | 1.24Å | |
| CAG | CBA | sing | 1.47Å | 1.50Å | |
| OAR | CAA | sing | 1.43Å | 1.44Å | |
| OAR | CAY | sing | 1.36Å | 1.37Å | |
| CBA | CAZ | sing | 1.51Å | 1.42Å | |
| CBA | CAC | sing | 1.53Å | 1.52Å | |
| CAY | CAZ | doub | 1.39Å | 1.41Å | Aromatic |
| CAY | CAO | sing | 1.39Å | 1.40Å | Aromatic |
| CAZ | CAN | sing | 1.38Å | 1.40Å | Aromatic |
| CAO | CAW | doub | 1.39Å | 1.39Å | Aromatic |
| CAN | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAW | CAM | sing | 1.39Å | 1.40Å | Aromatic |
| CAW | CAV | sing | 1.48Å | 1.40Å | |
| CAL | CAV | doub | 1.39Å | 1.40Å | Aromatic |
| CAL | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAV | CAK | sing | 1.39Å | 1.40Å | Aromatic |
| CAJ | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| CAB | H1 | sing | 1.09Å | 1.10Å | |
| CAB | H2 | sing | 1.09Å | 1.10Å | |
| CAB | H3 | sing | 1.09Å | 1.10Å | |
| NAD | H4 | sing | 0.97Å | 1.00Å | |
| NAD | H5 | sing | 0.97Å | 1.00Å | |
| NAE | H6 | sing | 0.97Å | 1.00Å | |
| NAE | H7 | sing | 0.97Å | 1.00Å | |
| CBA | H8 | sing | 1.09Å | 1.10Å | |
| CAC | H9 | sing | 1.09Å | 1.10Å | |
| CAC | H10 | sing | 1.09Å | 1.10Å | |
| CAC | H11 | sing | 1.09Å | 1.10Å | |
| CAO | H12 | sing | 1.08Å | 1.08Å | |
| CAA | H13 | sing | 1.09Å | 1.10Å | |
| CAA | H14 | sing | 1.09Å | 1.10Å | |
| CAA | H15 | sing | 1.09Å | 1.10Å | |
| CAN | H16 | sing | 1.08Å | 1.08Å | |
| CAM | H17 | sing | 1.08Å | 1.08Å | |
| CAK | H18 | sing | 1.08Å | 1.08Å | |
| CAI | H19 | sing | 1.08Å | 1.08Å | |
| CAH | H20 | sing | 1.08Å | 1.08Å | |
| CAJ | H21 | sing | 1.08Å | 1.08Å | |
| CAL | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAD | C2 | N1 | 119.9° | 119.0° |
| NAD | C2 | N3 | 119.5° | 119.0° |
| C2 | NAD | H4 | 109.5° | 120.0° |
| C2 | NAD | H5 | 109.5° | 119.9° |
| N1 | C2 | N3 | 120.6° | 122.0° |
| C2 | N1 | C6 | 121.8° | 121.1° |
| C2 | N3 | C4 | 120.3° | 120.8° |
| N1 | C6 | CAB | 118.6° | 120.5° |
| N1 | C6 | C5 | 119.0° | 119.1° |
| N3 | C4 | C5 | 120.7° | 118.9° |
| N3 | C4 | NAE | 120.3° | 120.5° |
| CAB | C6 | C5 | 122.4° | 120.4° |
| C6 | CAB | H1 | 109.5° | 109.5° |
| C6 | CAB | H2 | 109.5° | 109.4° |
| C6 | CAB | H3 | 109.5° | 109.5° |
| C6 | C5 | C4 | 117.6° | 118.2° |
| C6 | C5 | CAF | 121.1° | 120.9° |
| C5 | C4 | NAE | 119.1° | 120.6° |
| C4 | C5 | CAF | 121.2° | 120.9° |
| C4 | NAE | H6 | 109.5° | 120.1° |
| C4 | NAE | H7 | 109.5° | 120.0° |
| C5 | CAF | CAG | 179.1° | 180.0° |
| CAF | CAG | CBA | 179.5° | 180.0° |
| CAG | CBA | CAZ | 113.4° | 109.5° |
| CAG | CBA | CAC | 111.8° | 109.5° |
| CAG | CBA | H8 | 106.3° | 109.5° |
| CAA | OAR | CAY | 112.3° | 117.0° |
| OAR | CAA | H13 | 109.5° | 109.4° |
| OAR | CAA | H14 | 109.5° | 109.5° |
| OAR | CAA | H15 | 109.5° | 109.5° |
| OAR | CAY | CAZ | 118.7° | 120.0° |
| OAR | CAY | CAO | 120.9° | 120.0° |
| CAZ | CBA | CAC | 111.6° | 109.4° |
| CBA | CAZ | CAY | 126.1° | 119.9° |
| CBA | CAZ | CAN | 115.7° | 119.9° |
| CAZ | CBA | H8 | 107.3° | 109.5° |
| CAC | CBA | H8 | 106.0° | 109.4° |
| CBA | CAC | H9 | 109.5° | 109.4° |
| CBA | CAC | H10 | 109.5° | 109.5° |
| CBA | CAC | H11 | 109.5° | 109.4° |
| CAZ | CAY | CAO | 120.4° | 120.1° |
| CAY | CAZ | CAN | 118.2° | 120.2° |
| CAY | CAO | CAW | 120.7° | 119.8° |
| CAY | CAO | H12 | 119.6° | 120.1° |
| CAZ | CAN | CAM | 121.4° | 120.1° |
| CAZ | CAN | H16 | 119.3° | 119.9° |
| CAO | CAW | CAM | 118.9° | 119.8° |
| CAO | CAW | CAV | 120.0° | 120.0° |
| CAW | CAO | H12 | 119.7° | 120.1° |
| CAN | CAM | CAW | 120.4° | 120.0° |
| CAM | CAN | H16 | 119.3° | 119.9° |
| CAN | CAM | H17 | 119.8° | 120.0° |
| CAM | CAW | CAV | 121.0° | 120.2° |
| CAW | CAM | H17 | 119.8° | 120.0° |
| CAW | CAV | CAL | 119.6° | 120.2° |
| CAW | CAV | CAK | 121.1° | 120.1° |
| CAV | CAL | CAJ | 120.6° | 119.9° |
| CAL | CAV | CAK | 119.3° | 119.7° |
| CAV | CAL | H22 | 119.7° | 120.0° |
| CAL | CAJ | CAH | 119.7° | 120.1° |
| CAL | CAJ | H21 | 120.2° | 119.9° |
| CAJ | CAL | H22 | 119.7° | 120.1° |
| CAV | CAK | CAI | 120.0° | 119.8° |
| CAV | CAK | H18 | 120.0° | 120.0° |
| CAJ | CAH | CAI | 120.3° | 120.3° |
| CAJ | CAH | H20 | 119.9° | 119.9° |
| CAH | CAJ | H21 | 120.2° | 120.0° |
| CAK | CAI | CAH | 120.1° | 120.2° |
| CAI | CAK | H18 | 120.0° | 120.1° |
| CAK | CAI | H19 | 119.9° | 119.9° |
| CAH | CAI | H19 | 120.0° | 119.9° |
| CAI | CAH | H20 | 119.9° | 119.9° |
| H1 | CAB | H2 | 109.5° | 109.5° |
| H1 | CAB | H3 | 109.5° | 109.5° |
| H2 | CAB | H3 | 109.5° | 109.5° |
| H4 | NAD | H5 | 109.5° | 120.0° |
| H6 | NAE | H7 | 109.4° | 120.0° |
| H9 | CAC | H10 | 109.4° | 109.5° |
| H9 | CAC | H11 | 109.5° | 109.5° |
| H10 | CAC | H11 | 109.5° | 109.4° |
| H13 | CAA | H14 | 109.4° | 109.4° |
| H13 | CAA | H15 | 109.4° | 109.5° |
| H14 | CAA | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAD | C2 | N1 | N3 | 179.8° | 180.0° |
| NAD | C2 | N1 | C6 | 179.6° | 180.0° |
| NAD | C2 | N3 | C4 | 179.7° | 180.0° |
| C2 | NAD | H4 | H5 | 120.1° | 179.9° |
| N1 | C2 | N3 | C4 | 0.2° | 0.0° |
| C2 | N1 | C6 | CAB | 179.4° | 179.9° |
| C2 | N1 | C6 | C5 | 0.2° | 0.2° |
| N1 | C2 | NAD | H4 | 0.0° | 0.1° |
| N1 | C2 | NAD | H5 | 120.0° | 180.0° |
| N3 | C2 | N1 | C6 | 0.2° | 0.0° |
| C2 | N3 | C4 | C5 | 0.3° | 0.2° |
| C2 | N3 | C4 | NAE | 179.6° | 180.0° |
| N3 | C2 | NAD | H4 | 179.8° | 180.0° |
| N3 | C2 | NAD | H5 | 60.1° | 0.1° |
| N1 | C6 | CAB | C5 | 179.2° | 179.8° |
| N1 | C6 | C5 | C4 | 0.6° | 0.4° |
| N1 | C6 | C5 | CAF | 179.8° | 179.7° |
| N1 | C6 | CAB | H1 | 0.0° | 89.7° |
| N1 | C6 | CAB | H2 | 120.0° | 30.3° |
| N1 | C6 | CAB | H3 | 120.0° | 150.3° |
| N3 | C4 | C5 | C6 | 0.6° | 0.4° |
| N3 | C4 | C5 | NAE | 179.4° | 179.8° |
| N3 | C4 | C5 | CAF | 179.8° | 179.7° |
| N3 | C4 | NAE | H6 | 0.0° | 0.1° |
| N3 | C4 | NAE | H7 | 120.0° | 180.0° |
| CAB | C6 | C5 | C4 | 179.8° | 179.8° |
| CAB | C6 | C5 | CAF | 0.6° | 0.0° |
| C6 | CAB | H1 | H2 | 120.0° | 120.0° |
| C6 | CAB | H1 | H3 | 120.0° | 120.0° |
| C6 | CAB | H2 | H3 | 120.0° | 120.0° |
| C6 | C5 | C4 | CAF | 179.6° | 179.9° |
| C6 | C5 | C4 | NAE | 180.0° | 179.8° |
| C6 | C5 | CAF | CAG | 178.2° | 104.7° |
| C5 | C6 | CAB | H1 | 179.2° | 90.1° |
| C5 | C6 | CAB | H2 | 59.2° | 149.9° |
| C5 | C6 | CAB | H3 | 60.8° | 30.0° |
| C4 | C5 | CAF | CAG | 1.4° | 75.2° |
| C5 | C4 | NAE | H6 | 179.4° | 179.7° |
| C5 | C4 | NAE | H7 | 60.6° | 0.2° |
| NAE | C4 | C5 | CAF | 0.4° | 0.1° |
| C4 | NAE | H6 | H7 | 120.0° | 179.9° |
| C5 | CAF | CAG | CBA | 121.9° | 17.4° |
| CAF | CAG | CBA | CAZ | 55.8° | 92.7° |
| CAF | CAG | CBA | CAC | 177.0° | 147.3° |
| CAF | CAG | CBA | H8 | 61.8° | 27.3° |
| CAG | CBA | CAZ | CAC | 127.3° | 120.0° |
| CAG | CBA | CAZ | H8 | 117.0° | 120.1° |
| CAG | CBA | CAC | H8 | 115.4° | 120.0° |
| CAG | CBA | CAZ | CAY | 57.2° | 119.7° |
| CAG | CBA | CAZ | CAN | 123.2° | 60.0° |
| CAG | CBA | CAC | H9 | 180.0° | 60.0° |
| CAG | CBA | CAC | H10 | 60.0° | 180.0° |
| CAG | CBA | CAC | H11 | 60.0° | 60.0° |
| CAA | OAR | CAY | CAZ | 170.1° | 180.0° |
| CAA | OAR | CAY | CAO | 10.2° | 0.0° |
| OAR | CAA | H13 | H14 | 120.0° | 120.0° |
| OAR | CAA | H13 | H15 | 120.0° | 120.0° |
| OAR | CAA | H14 | H15 | 120.0° | 120.1° |
| OAR | CAY | CAZ | CBA | 0.3° | 0.0° |
| OAR | CAY | CAZ | CAO | 179.7° | 180.0° |
| OAR | CAY | CAZ | CAN | 179.9° | 179.7° |
| OAR | CAY | CAO | CAW | 179.5° | 180.0° |
| OAR | CAY | CAO | H12 | 0.5° | 0.0° |
| CAY | OAR | CAA | H13 | 180.0° | 60.0° |
| CAY | OAR | CAA | H14 | 60.0° | 59.9° |
| CAY | OAR | CAA | H15 | 60.0° | 179.9° |
| CAZ | CBA | CAC | H8 | 116.5° | 119.9° |
| CBA | CAZ | CAY | CAN | 179.6° | 179.7° |
| CBA | CAZ | CAY | CAO | 180.0° | 180.0° |
| CBA | CAZ | CAN | CAM | 180.0° | 180.0° |
| CAZ | CBA | CAC | H9 | 51.9° | 180.0° |
| CAZ | CBA | CAC | H10 | 68.1° | 60.0° |
| CAZ | CBA | CAC | H11 | 171.9° | 60.0° |
| CBA | CAZ | CAN | H16 | 0.0° | 0.0° |
| CAC | CBA | CAZ | CAY | 70.1° | 120.3° |
| CAC | CBA | CAZ | CAN | 109.5° | 60.0° |
| CBA | CAC | H9 | H10 | 120.0° | 120.0° |
| CBA | CAC | H9 | H11 | 120.0° | 120.0° |
| CBA | CAC | H10 | H11 | 120.0° | 120.0° |
| CAZ | CAY | CAO | CAW | 0.8° | 0.0° |
| CAY | CAZ | CAN | CAM | 0.4° | 0.3° |
| CAY | CAZ | CBA | H8 | 174.2° | 0.4° |
| CAZ | CAY | CAO | H12 | 179.2° | 180.0° |
| CAY | CAZ | CAN | H16 | 179.6° | 179.7° |
| CAO | CAY | CAZ | CAN | 0.4° | 0.3° |
| CAY | CAO | CAW | H12 | 180.0° | 180.0° |
| CAY | CAO | CAW | CAM | 1.0° | 0.3° |
| CAY | CAO | CAW | CAV | 178.8° | 180.0° |
| CAZ | CAN | CAM | H16 | 180.0° | 180.0° |
| CAZ | CAN | CAM | CAW | 0.7° | 0.0° |
| CAN | CAZ | CBA | H8 | 6.2° | 179.9° |
| CAZ | CAN | CAM | H17 | 179.3° | 180.0° |
| CAO | CAW | CAM | CAN | 1.0° | 0.3° |
| CAO | CAW | CAM | CAV | 177.7° | 179.8° |
| CAO | CAW | CAV | CAL | 149.8° | 0.3° |
| CAO | CAW | CAV | CAK | 27.8° | 180.0° |
| CAO | CAW | CAM | H17 | 179.0° | 179.7° |
| CAN | CAM | CAW | H17 | 180.0° | 180.0° |
| CAN | CAM | CAW | CAV | 178.7° | 180.0° |
| CAM | CAW | CAV | CAL | 27.9° | 179.9° |
| CAM | CAW | CAV | CAK | 154.5° | 0.2° |
| CAM | CAW | CAO | H12 | 179.0° | 179.7° |
| CAW | CAM | CAN | H16 | 179.3° | 180.0° |
| CAW | CAV | CAL | CAK | 177.7° | 179.7° |
| CAW | CAV | CAL | CAJ | 178.8° | 179.7° |
| CAW | CAV | CAK | CAI | 178.6° | 180.0° |
| CAV | CAW | CAO | H12 | 1.2° | 0.0° |
| CAV | CAW | CAM | H17 | 1.3° | 0.0° |
| CAW | CAV | CAK | H18 | 1.4° | 0.0° |
| CAW | CAV | CAL | H22 | 1.2° | 0.1° |
| CAV | CAL | CAJ | H22 | 180.0° | 179.6° |
| CAV | CAL | CAJ | CAH | 0.7° | 0.6° |
| CAL | CAV | CAK | CAI | 1.0° | 0.3° |
| CAL | CAV | CAK | H18 | 179.0° | 179.7° |
| CAV | CAL | CAJ | H21 | 179.3° | 179.6° |
| CAJ | CAL | CAV | CAK | 1.1° | 0.6° |
| CAL | CAJ | CAH | H21 | 180.0° | 179.7° |
| CAL | CAJ | CAH | CAI | 0.2° | 0.3° |
| CAL | CAJ | CAH | H20 | 179.8° | 179.7° |
| CAV | CAK | CAI | H18 | 180.0° | 180.0° |
| CAV | CAK | CAI | CAH | 0.5° | 0.0° |
| CAV | CAK | CAI | H19 | 179.5° | 180.0° |
| CAK | CAV | CAL | H22 | 178.9° | 179.8° |
| CAJ | CAH | CAI | CAK | 0.1° | 0.0° |
| CAJ | CAH | CAI | H20 | 180.0° | 180.0° |
| CAJ | CAH | CAI | H19 | 179.8° | 180.0° |
| CAH | CAJ | CAL | H22 | 179.3° | 179.7° |
| CAK | CAI | CAH | H19 | 180.0° | 180.0° |
| CAK | CAI | CAH | H20 | 179.9° | 180.0° |
| CAH | CAI | CAK | H18 | 179.5° | 180.0° |
| CAI | CAH | CAJ | H21 | 179.8° | 179.9° |
| H1 | CAB | H2 | H3 | 120.0° | 120.0° |
| H8 | CBA | CAC | H9 | 64.6° | 60.1° |
| H8 | CBA | CAC | H10 | 175.4° | 60.0° |
| H8 | CBA | CAC | H11 | 55.4° | 179.9° |
| H9 | CAC | H10 | H11 | 120.0° | 120.0° |
| H13 | CAA | H14 | H15 | 119.9° | 120.0° |
| H16 | CAN | CAM | H17 | 0.6° | 0.0° |
| H18 | CAK | CAI | H19 | 0.5° | 0.0° |
| H19 | CAI | CAH | H20 | 0.1° | 0.1° |
| H20 | CAH | CAJ | H21 | 0.2° | 0.0° |
| H21 | CAJ | CAL | H22 | 0.7° | 0.0° |
