69A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAB | sing | 1.53Å | 1.55Å | |
| CAA | CAG | sing | 1.51Å | 1.42Å | |
| CAB | CAL | sing | 1.53Å | 1.52Å | |
| CAB | NAC | sing | 1.47Å | 1.49Å | |
| OAP | CAN | doub | 1.22Å | 1.22Å | |
| CAH | CAN | sing | 1.47Å | 1.40Å | |
| CAH | CAI | doub | 1.40Å | 1.40Å | Aromatic |
| CAH | CAD | sing | 1.40Å | 1.44Å | Aromatic |
| CAN | NAO | sing | 1.35Å | 1.36Å | |
| CAG | OAM | doub | 1.21Å | 1.24Å | |
| CAG | NAF | sing | 1.35Å | 1.38Å | |
| CAI | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| NAC | CAD | sing | 1.39Å | 1.42Å | |
| CAD | CAE | doub | 1.39Å | 1.37Å | Aromatic |
| CAJ | CAK | doub | 1.39Å | 1.39Å | Aromatic |
| CAE | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | NAF | sing | 1.40Å | 1.40Å | |
| NAO | CAQ | sing | 1.46Å | 1.48Å | |
| CAQ | CAR | sing | 1.51Å | 1.42Å | |
| CAR | CAS | doub | 1.38Å | 1.38Å | Aromatic |
| CAR | CAW | sing | 1.38Å | 1.40Å | Aromatic |
| CAS | CAT | sing | 1.38Å | 1.39Å | Aromatic |
| CAW | CAV | doub | 1.38Å | 1.40Å | Aromatic |
| CAT | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| CAV | CAU | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | H1 | sing | 1.08Å | 1.08Å | |
| CAJ | H2 | sing | 1.08Å | 1.08Å | |
| CAK | H3 | sing | 1.08Å | 1.08Å | |
| NAF | H4 | sing | 0.97Å | 1.00Å | |
| CAA | H5 | sing | 1.09Å | 1.10Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAB | H7 | sing | 1.09Å | 1.10Å | |
| CAL | H8 | sing | 1.09Å | 1.10Å | |
| CAL | H9 | sing | 1.09Å | 1.10Å | |
| CAL | H10 | sing | 1.09Å | 1.10Å | |
| NAC | H11 | sing | 1.01Å | 1.00Å | |
| NAO | H12 | sing | 0.97Å | 1.00Å | |
| CAQ | H13 | sing | 1.09Å | 1.10Å | |
| CAQ | H14 | sing | 1.09Å | 1.10Å | |
| CAS | H15 | sing | 1.08Å | 1.08Å | |
| CAT | H16 | sing | 1.08Å | 1.08Å | |
| CAU | H17 | sing | 1.08Å | 1.08Å | |
| CAV | H18 | sing | 1.08Å | 1.08Å | |
| CAW | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAA | CAG | 110.5° | 110.3° |
| CAA | CAB | CAL | 109.8° | 109.3° |
| CAA | CAB | NAC | 111.3° | 110.4° |
| CAB | CAA | H5 | 109.2° | 109.3° |
| CAB | CAA | H6 | 109.2° | 109.3° |
| CAA | CAB | H7 | 107.8° | 109.3° |
| CAA | CAG | OAM | 123.1° | 120.3° |
| CAA | CAG | NAF | 119.4° | 119.4° |
| CAG | CAA | H5 | 109.2° | 109.4° |
| CAG | CAA | H6 | 109.2° | 109.4° |
| CAL | CAB | NAC | 111.2° | 109.3° |
| CAL | CAB | H7 | 108.1° | 109.3° |
| CAB | CAL | H8 | 109.5° | 109.5° |
| CAB | CAL | H9 | 109.5° | 109.5° |
| CAB | CAL | H10 | 109.5° | 109.5° |
| CAB | NAC | CAD | 124.8° | 112.6° |
| NAC | CAB | H7 | 108.5° | 109.2° |
| CAB | NAC | H11 | 105.5° | 111.0° |
| OAP | CAN | CAH | 120.7° | 120.0° |
| OAP | CAN | NAO | 121.2° | 120.0° |
| CAN | CAH | CAI | 118.0° | 120.2° |
| CAN | CAH | CAD | 123.4° | 120.2° |
| CAH | CAN | NAO | 117.2° | 120.0° |
| CAI | CAH | CAD | 118.1° | 119.6° |
| CAH | CAI | CAJ | 121.8° | 120.1° |
| CAH | CAI | H1 | 119.1° | 120.0° |
| CAH | CAD | NAC | 122.0° | 120.5° |
| CAH | CAD | CAE | 119.1° | 119.6° |
| CAN | NAO | CAQ | 122.3° | 120.0° |
| CAN | NAO | H12 | 118.8° | 120.0° |
| OAM | CAG | NAF | 117.5° | 120.3° |
| CAG | NAF | CAE | 123.1° | 118.3° |
| CAG | NAF | H4 | 118.4° | 120.8° |
| CAI | CAJ | CAK | 118.9° | 120.4° |
| CAJ | CAI | H1 | 119.1° | 119.9° |
| CAI | CAJ | H2 | 120.6° | 119.8° |
| NAC | CAD | CAE | 118.9° | 119.9° |
| CAD | NAC | H11 | 105.5° | 111.0° |
| CAD | CAE | CAK | 121.6° | 120.1° |
| CAD | CAE | NAF | 122.5° | 119.6° |
| CAJ | CAK | CAE | 120.4° | 120.2° |
| CAK | CAJ | H2 | 120.5° | 119.8° |
| CAJ | CAK | H3 | 119.8° | 119.9° |
| CAK | CAE | NAF | 115.3° | 120.4° |
| CAE | CAK | H3 | 119.8° | 119.9° |
| CAE | NAF | H4 | 118.4° | 120.9° |
| NAO | CAQ | CAR | 114.2° | 109.5° |
| CAQ | NAO | H12 | 118.8° | 120.0° |
| NAO | CAQ | H13 | 108.3° | 109.5° |
| NAO | CAQ | H14 | 108.3° | 109.5° |
| CAQ | CAR | CAS | 117.3° | 120.0° |
| CAQ | CAR | CAW | 123.3° | 120.0° |
| CAR | CAQ | H13 | 108.3° | 109.5° |
| CAR | CAQ | H14 | 108.3° | 109.5° |
| CAS | CAR | CAW | 119.0° | 120.0° |
| CAR | CAS | CAT | 120.4° | 120.0° |
| CAR | CAS | H15 | 119.8° | 120.0° |
| CAR | CAW | CAV | 121.2° | 120.0° |
| CAR | CAW | H19 | 119.4° | 120.0° |
| CAS | CAT | CAU | 119.9° | 120.0° |
| CAT | CAS | H15 | 119.8° | 120.0° |
| CAS | CAT | H16 | 120.0° | 120.1° |
| CAW | CAV | CAU | 118.2° | 120.0° |
| CAW | CAV | H18 | 120.9° | 120.0° |
| CAV | CAW | H19 | 119.3° | 120.0° |
| CAT | CAU | CAV | 120.8° | 120.0° |
| CAU | CAT | H16 | 120.1° | 120.0° |
| CAT | CAU | H17 | 119.6° | 120.0° |
| CAV | CAU | H17 | 119.6° | 120.0° |
| CAU | CAV | H18 | 120.9° | 120.0° |
| H5 | CAA | H6 | 109.5° | 109.2° |
| H8 | CAL | H9 | 109.5° | 109.5° |
| H8 | CAL | H10 | 109.5° | 109.4° |
| H9 | CAL | H10 | 109.4° | 109.5° |
| H13 | CAQ | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAA | CAG | H5 | 120.2° | 120.2° |
| CAB | CAA | CAG | H6 | 120.2° | 120.3° |
| CAA | CAB | CAL | NAC | 123.6° | 121.0° |
| CAA | CAB | CAL | H7 | 117.3° | 119.6° |
| CAA | CAB | NAC | H7 | 118.4° | 120.2° |
| CAB | CAA | CAG | OAM | 105.9° | 103.9° |
| CAB | CAA | CAG | NAF | 75.9° | 76.2° |
| CAA | CAB | NAC | CAD | 32.2° | 44.3° |
| CAB | CAA | H5 | H6 | 119.5° | 119.5° |
| CAA | CAB | CAL | H8 | 180.0° | 60.0° |
| CAA | CAB | CAL | H9 | 60.0° | 180.0° |
| CAA | CAB | CAL | H10 | 60.0° | 60.0° |
| CAA | CAB | NAC | H11 | 154.3° | 80.8° |
| CAG | CAA | CAB | CAL | 73.8° | 164.1° |
| CAG | CAA | CAB | NAC | 49.8° | 43.8° |
| CAA | CAG | OAM | NAF | 178.2° | 179.9° |
| CAA | CAG | NAF | CAE | 8.0° | 3.7° |
| CAA | CAG | NAF | H4 | 172.0° | 176.3° |
| CAG | CAA | H5 | H6 | 119.5° | 119.6° |
| CAG | CAA | CAB | H7 | 168.7° | 76.3° |
| CAL | CAB | NAC | H7 | 118.8° | 119.5° |
| CAL | CAB | NAC | CAD | 155.0° | 76.0° |
| CAL | CAB | CAA | H5 | 46.4° | 75.6° |
| CAL | CAB | CAA | H6 | 166.1° | 43.8° |
| CAB | CAL | H8 | H9 | 120.0° | 120.0° |
| CAB | CAL | H8 | H10 | 120.0° | 120.0° |
| CAB | CAL | H9 | H10 | 120.0° | 120.0° |
| CAL | CAB | NAC | H11 | 83.0° | 158.9° |
| CAB | NAC | CAD | CAH | 124.3° | 102.3° |
| CAB | NAC | CAD | H11 | 122.1° | 125.1° |
| CAB | NAC | CAD | CAE | 57.1° | 77.8° |
| NAC | CAB | CAA | H5 | 170.0° | 164.1° |
| NAC | CAB | CAA | H6 | 70.4° | 76.5° |
| NAC | CAB | CAL | H8 | 56.4° | 61.0° |
| NAC | CAB | CAL | H9 | 176.4° | 59.0° |
| NAC | CAB | CAL | H10 | 63.7° | 179.0° |
| OAP | CAN | CAH | NAO | 169.8° | 179.9° |
| OAP | CAN | CAH | CAI | 166.3° | 180.0° |
| OAP | CAN | CAH | CAD | 22.4° | 0.5° |
| OAP | CAN | NAO | CAQ | 5.0° | 0.1° |
| OAP | CAN | NAO | H12 | 175.0° | 180.0° |
| CAN | CAH | CAI | CAD | 171.7° | 179.5° |
| CAN | CAH | CAI | CAJ | 171.1° | 179.9° |
| CAN | CAH | CAD | NAC | 9.0° | 0.9° |
| CAN | CAH | CAD | CAE | 169.6° | 179.2° |
| CAH | CAN | NAO | CAQ | 174.7° | 180.0° |
| CAN | CAH | CAI | H1 | 8.9° | 0.2° |
| CAH | CAN | NAO | H12 | 5.3° | 0.0° |
| CAI | CAH | CAN | NAO | 23.9° | 0.1° |
| CAH | CAI | CAJ | H1 | 180.0° | 179.8° |
| CAI | CAH | CAD | NAC | 179.7° | 178.6° |
| CAI | CAH | CAD | CAE | 1.6° | 1.3° |
| CAH | CAI | CAJ | CAK | 1.6° | 0.2° |
| CAH | CAI | CAJ | H2 | 178.4° | 179.8° |
| CAD | CAH | CAN | NAO | 147.4° | 179.5° |
| CAD | CAH | CAI | CAJ | 0.6° | 0.5° |
| CAH | CAD | NAC | CAE | 178.6° | 179.9° |
| CAH | CAD | CAE | CAK | 0.4° | 1.3° |
| CAH | CAD | CAE | NAF | 170.1° | 177.9° |
| CAD | CAH | CAI | H1 | 179.4° | 179.7° |
| CAH | CAD | NAC | H11 | 2.2° | 132.5° |
| CAN | NAO | CAQ | H12 | 180.0° | 180.0° |
| CAN | NAO | CAQ | CAR | 81.9° | 180.0° |
| CAN | NAO | CAQ | H13 | 157.4° | 60.1° |
| CAN | NAO | CAQ | H14 | 38.8° | 59.9° |
| OAM | CAG | NAF | CAE | 173.7° | 176.4° |
| OAM | CAG | NAF | H4 | 6.3° | 3.6° |
| OAM | CAG | CAA | H5 | 14.3° | 16.4° |
| OAM | CAG | CAA | H6 | 133.9° | 135.9° |
| CAG | NAF | CAE | CAD | 48.3° | 48.8° |
| CAG | NAF | CAE | CAK | 140.7° | 130.4° |
| CAG | NAF | CAE | H4 | 180.0° | 180.0° |
| NAF | CAG | CAA | H5 | 163.9° | 163.5° |
| NAF | CAG | CAA | H6 | 44.2° | 44.0° |
| CAI | CAJ | CAK | H2 | 180.0° | 180.0° |
| CAI | CAJ | CAK | CAE | 2.8° | 0.2° |
| CAI | CAJ | CAK | H3 | 177.2° | 179.7° |
| NAC | CAD | CAE | CAK | 179.1° | 178.6° |
| NAC | CAD | CAE | NAF | 8.6° | 2.3° |
| CAD | NAC | CAB | H7 | 86.2° | 164.5° |
| CAD | CAE | CAK | CAJ | 1.9° | 0.5° |
| CAD | CAE | CAK | NAF | 171.1° | 179.1° |
| CAD | CAE | CAK | H3 | 178.1° | 179.5° |
| CAD | CAE | NAF | H4 | 131.7° | 131.2° |
| CAE | CAD | NAC | H11 | 179.2° | 47.3° |
| CAJ | CAK | CAE | H3 | 180.0° | 180.0° |
| CAJ | CAK | CAE | NAF | 173.0° | 178.6° |
| CAK | CAJ | CAI | H1 | 178.4° | 179.6° |
| CAE | CAK | CAJ | H2 | 177.2° | 179.8° |
| CAK | CAE | NAF | H4 | 39.3° | 49.6° |
| NAF | CAE | CAK | H3 | 7.0° | 1.4° |
| NAO | CAQ | CAR | H13 | 120.7° | 120.0° |
| NAO | CAQ | CAR | H14 | 120.7° | 120.0° |
| NAO | CAQ | CAR | CAS | 174.5° | 90.0° |
| NAO | CAQ | CAR | CAW | 12.9° | 90.3° |
| NAO | CAQ | H13 | H14 | 117.8° | 120.0° |
| CAQ | CAR | CAS | CAW | 172.9° | 179.8° |
| CAQ | CAR | CAS | CAT | 178.8° | 180.0° |
| CAQ | CAR | CAW | CAV | 179.4° | 179.7° |
| CAR | CAQ | NAO | H12 | 98.1° | 0.0° |
| CAR | CAQ | H13 | H14 | 117.8° | 120.0° |
| CAQ | CAR | CAS | H15 | 1.2° | 0.0° |
| CAQ | CAR | CAW | H19 | 0.6° | 0.0° |
| CAR | CAS | CAT | H15 | 180.0° | 180.0° |
| CAS | CAR | CAW | CAV | 7.0° | 0.5° |
| CAR | CAS | CAT | CAU | 3.1° | 0.0° |
| CAS | CAR | CAQ | H13 | 64.8° | 30.0° |
| CAS | CAR | CAQ | H14 | 53.8° | 150.0° |
| CAR | CAS | CAT | H16 | 176.9° | 180.0° |
| CAS | CAR | CAW | H19 | 173.0° | 179.8° |
| CAW | CAR | CAS | CAT | 5.9° | 0.2° |
| CAR | CAW | CAV | H19 | 180.0° | 179.7° |
| CAR | CAW | CAV | CAU | 5.1° | 0.5° |
| CAW | CAR | CAQ | H13 | 107.8° | 149.8° |
| CAW | CAR | CAQ | H14 | 133.6° | 29.8° |
| CAW | CAR | CAS | H15 | 174.1° | 179.8° |
| CAR | CAW | CAV | H18 | 174.9° | 179.8° |
| CAS | CAT | CAU | H16 | 180.0° | 179.9° |
| CAS | CAT | CAU | CAV | 1.2° | 0.0° |
| CAS | CAT | CAU | H17 | 178.8° | 179.9° |
| CAW | CAV | CAU | CAT | 2.2° | 0.3° |
| CAW | CAV | CAU | H18 | 180.0° | 179.6° |
| CAW | CAV | CAU | H17 | 177.8° | 179.8° |
| CAT | CAU | CAV | H17 | 180.0° | 179.9° |
| CAU | CAT | CAS | H15 | 176.9° | 180.0° |
| CAT | CAU | CAV | H18 | 177.8° | 179.9° |
| CAV | CAU | CAT | H16 | 178.7° | 179.9° |
| CAU | CAV | CAW | H19 | 174.9° | 179.7° |
| H1 | CAI | CAJ | H2 | 1.5° | 0.5° |
| H2 | CAJ | CAK | H3 | 2.8° | 0.3° |
| H5 | CAA | CAB | H7 | 71.2° | 44.0° |
| H6 | CAA | CAB | H7 | 48.5° | 163.4° |
| H7 | CAB | CAL | H8 | 62.7° | 179.6° |
| H7 | CAB | CAL | H9 | 57.4° | 60.4° |
| H7 | CAB | CAL | H10 | 177.3° | 59.6° |
| H7 | CAB | NAC | H11 | 35.9° | 39.3° |
| H8 | CAL | H9 | H10 | 120.0° | 120.0° |
| H12 | NAO | CAQ | H13 | 22.7° | 120.0° |
| H12 | NAO | CAQ | H14 | 141.3° | 120.0° |
| H15 | CAS | CAT | H16 | 3.1° | 0.1° |
| H16 | CAT | CAU | H17 | 1.2° | 0.0° |
| H17 | CAU | CAV | H18 | 2.2° | 0.1° |
| H18 | CAV | CAW | H19 | 5.1° | 0.1° |
