3DZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAN | PAM | doub | 1.48Å | 1.50Å | |
| CAE | CAF | sing | 1.51Å | 1.51Å | |
| CAE | CAD | sing | 1.53Å | 1.51Å | |
| CAP | PAM | sing | 1.82Å | 1.81Å | |
| CAP | NAQ | sing | 1.47Å | 1.51Å | |
| CAP | CAR | sing | 1.53Å | 1.51Å | |
| CAL | PAM | sing | 1.82Å | 1.83Å | |
| CAL | CAD | sing | 1.53Å | 1.52Å | |
| PAM | OAO | sing | 1.61Å | 1.47Å | |
| CAU | CAV | doub | 1.38Å | 1.40Å | Aromatic |
| CAU | CAT | sing | 1.38Å | 1.39Å | Aromatic |
| CAV | CAW | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | CAH | doub | 1.38Å | 1.41Å | Aromatic |
| CAJ | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAZ | sing | 1.51Å | 1.50Å | |
| CAD | CAB | sing | 1.51Å | 1.53Å | |
| CAZ | NBA | sing | 1.47Å | 1.47Å | |
| CAS | CAR | sing | 1.53Å | 1.51Å | |
| CAS | CAT | sing | 1.51Å | 1.51Å | |
| CAT | CAY | doub | 1.38Å | 1.40Å | Aromatic |
| CAW | CAX | doub | 1.38Å | 1.41Å | Aromatic |
| OAA | CAB | doub | 1.21Å | 1.26Å | |
| CAB | OAC | sing | 1.34Å | 1.26Å | |
| CAX | CAY | sing | 1.38Å | 1.40Å | Aromatic |
| OAC | H1 | sing | 0.97Å | 0.95Å | |
| CAD | H2 | sing | 1.09Å | 1.10Å | |
| CAE | H3 | sing | 1.09Å | 1.10Å | |
| CAE | H4 | sing | 1.09Å | 1.10Å | |
| CAK | H5 | sing | 1.08Å | 1.08Å | |
| CAJ | H6 | sing | 1.08Å | 1.08Å | |
| CAI | H7 | sing | 1.08Å | 1.08Å | |
| CAZ | H8 | sing | 1.09Å | 1.10Å | |
| CAZ | H9 | sing | 1.09Å | 1.10Å | |
| NBA | H10 | sing | 1.01Å | 1.00Å | |
| NBA | H11 | sing | 1.01Å | 1.00Å | |
| CAG | H13 | sing | 1.08Å | 1.08Å | |
| CAL | H14 | sing | 1.09Å | 1.10Å | |
| CAL | H15 | sing | 1.09Å | 1.10Å | |
| OAO | H16 | sing | 0.97Å | 0.95Å | |
| CAP | H17 | sing | 1.09Å | 1.10Å | |
| NAQ | H18 | sing | 1.01Å | 1.00Å | |
| NAQ | H19 | sing | 1.01Å | 1.00Å | |
| CAR | H21 | sing | 1.09Å | 1.10Å | |
| CAR | H22 | sing | 1.09Å | 1.10Å | |
| CAS | H23 | sing | 1.09Å | 1.10Å | |
| CAS | H24 | sing | 1.09Å | 1.10Å | |
| CAU | H25 | sing | 1.08Å | 1.08Å | |
| CAY | H26 | sing | 1.08Å | 1.08Å | |
| CAX | H27 | sing | 1.08Å | 1.08Å | |
| CAW | H28 | sing | 1.08Å | 1.08Å | |
| CAV | H29 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAN | PAM | CAP | 105.3° | 109.4° |
| OAN | PAM | CAL | 117.6° | 109.5° |
| OAN | PAM | OAO | 109.4° | 109.5° |
| CAF | CAE | CAD | 113.2° | 109.5° |
| CAE | CAF | CAK | 119.0° | 120.0° |
| CAE | CAF | CAG | 120.7° | 120.0° |
| CAF | CAE | H3 | 108.5° | 109.5° |
| CAF | CAE | H4 | 108.5° | 109.5° |
| CAE | CAD | CAL | 103.5° | 109.5° |
| CAE | CAD | CAB | 106.8° | 109.5° |
| CAE | CAD | H2 | 110.1° | 109.5° |
| CAD | CAE | H3 | 108.5° | 109.4° |
| CAD | CAE | H4 | 108.5° | 109.4° |
| PAM | CAP | NAQ | 107.2° | 109.5° |
| PAM | CAP | CAR | 110.2° | 109.5° |
| CAP | PAM | CAL | 109.0° | 109.5° |
| CAP | PAM | OAO | 107.3° | 109.5° |
| PAM | CAP | H17 | 106.1° | 109.5° |
| NAQ | CAP | CAR | 114.2° | 109.4° |
| NAQ | CAP | H17 | 109.3° | 109.5° |
| CAP | NAQ | H18 | 109.5° | 111.0° |
| CAP | NAQ | H19 | 109.5° | 111.0° |
| CAP | CAR | CAS | 110.1° | 109.5° |
| CAR | CAP | H17 | 109.4° | 109.5° |
| CAP | CAR | H21 | 109.3° | 109.5° |
| CAP | CAR | H22 | 109.3° | 109.5° |
| PAM | CAL | CAD | 116.4° | 109.5° |
| CAL | PAM | OAO | 107.8° | 109.5° |
| PAM | CAL | H14 | 107.7° | 109.4° |
| PAM | CAL | H15 | 107.7° | 109.5° |
| CAL | CAD | CAB | 116.1° | 109.5° |
| CAL | CAD | H2 | 110.1° | 109.5° |
| CAD | CAL | H14 | 107.7° | 109.5° |
| CAD | CAL | H15 | 107.7° | 109.5° |
| PAM | OAO | H16 | 109.5° | 114.0° |
| CAV | CAU | CAT | 121.6° | 120.0° |
| CAU | CAV | CAW | 118.2° | 120.0° |
| CAV | CAU | H25 | 119.2° | 120.0° |
| CAU | CAV | H29 | 120.9° | 120.0° |
| CAU | CAT | CAS | 120.3° | 120.0° |
| CAU | CAT | CAY | 120.9° | 120.0° |
| CAT | CAU | H25 | 119.2° | 120.0° |
| CAV | CAW | CAX | 120.3° | 120.0° |
| CAV | CAW | H28 | 119.9° | 119.9° |
| CAW | CAV | H29 | 120.9° | 120.0° |
| CAK | CAF | CAG | 120.2° | 120.0° |
| CAF | CAK | CAJ | 120.7° | 120.0° |
| CAF | CAK | H5 | 119.7° | 120.0° |
| CAF | CAG | CAH | 118.9° | 120.0° |
| CAF | CAG | H13 | 120.6° | 120.0° |
| CAK | CAJ | CAI | 119.8° | 120.0° |
| CAJ | CAK | H5 | 119.6° | 119.9° |
| CAK | CAJ | H6 | 120.1° | 120.1° |
| CAG | CAH | CAI | 120.8° | 120.0° |
| CAG | CAH | CAZ | 121.0° | 120.0° |
| CAH | CAG | H13 | 120.5° | 120.0° |
| CAJ | CAI | CAH | 119.6° | 120.0° |
| CAI | CAJ | H6 | 120.1° | 120.0° |
| CAJ | CAI | H7 | 120.2° | 120.0° |
| CAI | CAH | CAZ | 118.2° | 120.0° |
| CAH | CAI | H7 | 120.2° | 120.0° |
| CAH | CAZ | NBA | 110.3° | 109.5° |
| CAH | CAZ | H8 | 109.3° | 109.5° |
| CAH | CAZ | H9 | 109.3° | 109.5° |
| CAD | CAB | OAA | 122.0° | 120.0° |
| CAD | CAB | OAC | 118.4° | 120.0° |
| CAB | CAD | H2 | 109.9° | 109.4° |
| NBA | CAZ | H8 | 109.3° | 109.4° |
| NBA | CAZ | H9 | 109.3° | 109.4° |
| CAZ | NBA | H10 | 109.5° | 111.0° |
| CAZ | NBA | H11 | 109.4° | 111.0° |
| CAR | CAS | CAT | 119.1° | 109.5° |
| CAS | CAR | H21 | 109.3° | 109.5° |
| CAS | CAR | H22 | 109.3° | 109.4° |
| CAR | CAS | H23 | 107.0° | 109.5° |
| CAR | CAS | H24 | 107.0° | 109.5° |
| CAS | CAT | CAY | 118.7° | 120.0° |
| CAT | CAS | H23 | 107.0° | 109.5° |
| CAT | CAS | H24 | 107.0° | 109.5° |
| CAT | CAY | CAX | 117.9° | 120.0° |
| CAT | CAY | H26 | 121.1° | 120.0° |
| CAW | CAX | CAY | 121.1° | 120.0° |
| CAW | CAX | H27 | 119.4° | 120.0° |
| CAX | CAW | H28 | 119.8° | 120.0° |
| OAA | CAB | OAC | 119.6° | 120.0° |
| CAB | OAC | H1 | 109.5° | 117.0° |
| CAX | CAY | H26 | 121.0° | 120.0° |
| CAY | CAX | H27 | 119.5° | 120.1° |
| H3 | CAE | H4 | 109.5° | 109.5° |
| H8 | CAZ | H9 | 109.5° | 109.5° |
| H10 | NBA | H11 | 109.5° | 111.0° |
| H14 | CAL | H15 | 109.5° | 109.4° |
| H18 | NAQ | H19 | 109.5° | 111.0° |
| H21 | CAR | H22 | 109.4° | 109.5° |
| H23 | CAS | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAN | PAM | CAP | CAL | 127.0° | 120.0° |
| OAN | PAM | CAP | OAO | 116.5° | 120.0° |
| OAN | PAM | CAP | NAQ | 56.4° | 60.0° |
| OAN | PAM | CAP | CAR | 178.7° | 60.0° |
| OAN | PAM | CAL | OAO | 124.2° | 120.0° |
| OAN | PAM | CAL | CAD | 91.9° | 55.0° |
| OAN | PAM | CAL | H14 | 29.1° | 175.1° |
| OAN | PAM | CAL | H15 | 147.1° | 65.0° |
| OAN | PAM | OAO | H16 | 0.0° | 180.0° |
| OAN | PAM | CAP | H17 | 60.4° | 180.0° |
| CAF | CAE | CAD | H3 | 120.5° | 120.0° |
| CAF | CAE | CAD | H4 | 120.6° | 120.0° |
| CAF | CAE | CAD | CAL | 174.2° | 175.0° |
| CAE | CAF | CAK | CAG | 177.1° | 179.7° |
| CAE | CAF | CAK | CAJ | 178.1° | 180.0° |
| CAE | CAF | CAG | CAH | 178.1° | 179.8° |
| CAF | CAE | CAD | CAB | 62.8° | 64.9° |
| CAF | CAE | CAD | H2 | 56.5° | 55.0° |
| CAF | CAE | H3 | H4 | 118.3° | 120.1° |
| CAE | CAF | CAK | H5 | 1.9° | 0.1° |
| CAE | CAF | CAG | H13 | 1.9° | 0.0° |
| CAE | CAD | CAL | PAM | 110.2° | 165.0° |
| CAE | CAD | CAL | CAB | 116.7° | 120.0° |
| CAE | CAD | CAL | H2 | 117.7° | 120.0° |
| CAD | CAE | CAF | CAK | 85.8° | 90.0° |
| CAD | CAE | CAF | CAG | 97.1° | 90.3° |
| CAE | CAD | CAB | H2 | 119.5° | 119.9° |
| CAE | CAD | CAB | OAA | 72.2° | 0.1° |
| CAE | CAD | CAB | OAC | 106.0° | 179.7° |
| CAD | CAE | H3 | H4 | 118.3° | 119.9° |
| CAE | CAD | CAL | H14 | 10.8° | 75.0° |
| CAE | CAD | CAL | H15 | 128.8° | 45.0° |
| PAM | CAP | NAQ | CAR | 122.5° | 120.0° |
| PAM | CAP | NAQ | H17 | 114.6° | 120.0° |
| PAM | CAP | CAR | H17 | 116.3° | 120.0° |
| CAP | PAM | CAL | OAO | 116.2° | 120.0° |
| CAP | PAM | CAL | CAD | 148.4° | 175.0° |
| PAM | CAP | CAR | CAS | 179.0° | 60.0° |
| CAP | PAM | CAL | H14 | 90.6° | 65.0° |
| CAP | PAM | CAL | H15 | 27.4° | 55.0° |
| CAP | PAM | OAO | H16 | 113.7° | 60.0° |
| PAM | CAP | NAQ | H18 | 180.0° | 63.9° |
| PAM | CAP | NAQ | H19 | 60.0° | 60.0° |
| PAM | CAP | CAR | H21 | 60.9° | 180.0° |
| PAM | CAP | CAR | H22 | 58.9° | 60.0° |
| NAQ | CAP | CAR | H17 | 122.9° | 120.0° |
| NAQ | CAP | PAM | CAL | 176.5° | 60.0° |
| NAQ | CAP | PAM | OAO | 60.1° | 180.0° |
| NAQ | CAP | CAR | CAS | 60.2° | 180.0° |
| CAP | NAQ | H18 | H19 | 120.0° | 124.0° |
| NAQ | CAP | CAR | H21 | 59.9° | 60.0° |
| NAQ | CAP | CAR | H22 | 179.7° | 60.0° |
| CAR | CAP | PAM | CAL | 51.6° | 180.0° |
| CAR | CAP | PAM | OAO | 64.9° | 60.0° |
| CAP | CAR | CAS | H21 | 120.1° | 120.0° |
| CAP | CAR | CAS | H22 | 120.1° | 120.0° |
| CAP | CAR | CAS | CAT | 131.5° | 180.0° |
| CAR | CAP | NAQ | H18 | 57.5° | 176.1° |
| CAR | CAP | NAQ | H19 | 177.5° | 60.0° |
| CAP | CAR | H21 | H22 | 119.7° | 120.0° |
| CAP | CAR | CAS | H23 | 10.2° | 60.0° |
| CAP | CAR | CAS | H24 | 107.1° | 60.0° |
| PAM | CAL | CAD | H14 | 121.0° | 120.0° |
| PAM | CAL | CAD | H15 | 121.0° | 120.0° |
| PAM | CAL | CAD | CAB | 133.1° | 75.0° |
| PAM | CAL | CAD | H2 | 7.5° | 45.0° |
| PAM | CAL | H14 | H15 | 116.9° | 119.9° |
| CAL | PAM | OAO | H16 | 129.0° | 60.0° |
| CAL | PAM | CAP | H17 | 66.7° | 60.0° |
| CAD | CAL | PAM | OAO | 32.2° | 65.0° |
| CAL | CAD | CAB | H2 | 125.7° | 120.0° |
| CAL | CAD | CAB | OAA | 42.6° | 120.0° |
| CAL | CAD | CAB | OAC | 139.2° | 59.6° |
| CAL | CAD | CAE | H3 | 65.3° | 55.0° |
| CAL | CAD | CAE | H4 | 53.6° | 65.0° |
| CAD | CAL | H14 | H15 | 116.9° | 120.0° |
| OAO | PAM | CAL | H14 | 153.3° | 55.0° |
| OAO | PAM | CAL | H15 | 88.7° | 175.0° |
| OAO | PAM | CAP | H17 | 176.8° | 60.0° |
| CAV | CAU | CAT | H25 | 180.0° | 180.0° |
| CAU | CAV | CAW | H29 | 180.0° | 180.0° |
| CAV | CAU | CAT | CAS | 178.8° | 180.0° |
| CAV | CAU | CAT | CAY | 2.6° | 0.2° |
| CAU | CAV | CAW | CAX | 0.1° | 0.3° |
| CAU | CAV | CAW | H28 | 180.0° | 179.9° |
| CAT | CAU | CAV | CAW | 2.0° | 0.0° |
| CAU | CAT | CAS | CAR | 62.3° | 89.7° |
| CAU | CAT | CAS | CAY | 176.3° | 179.7° |
| CAU | CAT | CAY | CAX | 1.1° | 0.2° |
| CAU | CAT | CAS | H23 | 59.0° | 150.2° |
| CAU | CAT | CAS | H24 | 176.3° | 30.3° |
| CAU | CAT | CAY | H26 | 178.8° | 179.8° |
| CAT | CAU | CAV | H29 | 178.1° | 180.0° |
| CAV | CAW | CAX | H28 | 180.0° | 179.7° |
| CAV | CAW | CAX | CAY | 1.5° | 0.3° |
| CAW | CAV | CAU | H25 | 178.1° | 180.0° |
| CAV | CAW | CAX | H27 | 178.5° | 179.8° |
| CAF | CAK | CAJ | H5 | 180.0° | 180.0° |
| CAK | CAF | CAG | CAH | 1.1° | 0.5° |
| CAF | CAK | CAJ | CAI | 0.2° | 0.0° |
| CAK | CAF | CAE | H3 | 153.6° | 29.9° |
| CAK | CAF | CAE | H4 | 34.7° | 150.0° |
| CAF | CAK | CAJ | H6 | 179.7° | 180.0° |
| CAK | CAF | CAG | H13 | 178.9° | 179.7° |
| CAG | CAF | CAK | CAJ | 1.0° | 0.3° |
| CAF | CAG | CAH | H13 | 180.0° | 179.8° |
| CAF | CAG | CAH | CAI | 0.4° | 0.5° |
| CAF | CAG | CAH | CAZ | 179.5° | 179.7° |
| CAG | CAF | CAE | H3 | 23.4° | 149.7° |
| CAG | CAF | CAE | H4 | 142.3° | 29.7° |
| CAG | CAF | CAK | H5 | 179.0° | 179.7° |
| CAK | CAJ | CAI | H6 | 180.0° | 180.0° |
| CAK | CAJ | CAI | CAH | 0.5° | 0.0° |
| CAK | CAJ | CAI | H7 | 179.6° | 180.0° |
| CAG | CAH | CAI | CAJ | 0.4° | 0.2° |
| CAG | CAH | CAI | CAZ | 179.9° | 179.8° |
| CAG | CAH | CAZ | NBA | 75.3° | 89.8° |
| CAG | CAH | CAI | H7 | 179.6° | 179.8° |
| CAG | CAH | CAZ | H8 | 164.5° | 30.2° |
| CAG | CAH | CAZ | H9 | 44.8° | 150.2° |
| CAJ | CAI | CAH | H7 | 180.0° | 180.0° |
| CAJ | CAI | CAH | CAZ | 179.7° | 180.0° |
| CAI | CAJ | CAK | H5 | 179.8° | 180.0° |
| CAI | CAH | CAZ | NBA | 104.6° | 90.0° |
| CAH | CAI | CAJ | H6 | 179.6° | 180.0° |
| CAI | CAH | CAZ | H8 | 15.6° | 150.0° |
| CAI | CAH | CAZ | H9 | 135.3° | 30.0° |
| CAI | CAH | CAG | H13 | 179.6° | 179.7° |
| CAH | CAZ | NBA | H8 | 120.1° | 120.0° |
| CAH | CAZ | NBA | H9 | 120.1° | 120.0° |
| CAZ | CAH | CAI | H7 | 0.3° | 0.0° |
| CAH | CAZ | H8 | H9 | 119.6° | 120.0° |
| CAH | CAZ | NBA | H10 | 180.0° | 56.1° |
| CAH | CAZ | NBA | H11 | 60.0° | 180.0° |
| CAZ | CAH | CAG | H13 | 0.5° | 0.1° |
| CAD | CAB | OAA | OAC | 178.2° | 179.7° |
| CAD | CAB | OAC | H1 | 178.3° | 179.7° |
| CAB | CAD | CAE | H3 | 57.7° | 175.1° |
| CAB | CAD | CAE | H4 | 176.6° | 55.1° |
| CAB | CAD | CAL | H14 | 105.8° | 45.0° |
| CAB | CAD | CAL | H15 | 12.1° | 165.0° |
| NBA | CAZ | H8 | H9 | 119.6° | 119.9° |
| CAZ | NBA | H10 | H11 | 120.0° | 124.0° |
| CAR | CAS | CAT | H23 | 121.4° | 120.0° |
| CAR | CAS | CAT | H24 | 121.4° | 120.0° |
| CAR | CAS | CAT | CAY | 121.4° | 90.0° |
| CAS | CAR | CAP | H17 | 62.7° | 60.0° |
| CAS | CAR | H21 | H22 | 119.7° | 119.9° |
| CAR | CAS | H23 | H24 | 115.6° | 120.0° |
| CAS | CAT | CAY | CAX | 177.4° | 180.0° |
| CAT | CAS | CAR | H21 | 108.3° | 60.0° |
| CAT | CAS | CAR | H22 | 11.4° | 60.0° |
| CAT | CAS | H23 | H24 | 115.6° | 120.0° |
| CAS | CAT | CAU | H25 | 1.2° | 0.0° |
| CAS | CAT | CAY | H26 | 2.6° | 0.0° |
| CAT | CAY | CAX | CAW | 0.9° | 0.0° |
| CAT | CAY | CAX | H26 | 180.0° | 180.0° |
| CAY | CAT | CAS | H23 | 117.3° | 30.0° |
| CAY | CAT | CAS | H24 | 0.0° | 150.0° |
| CAY | CAT | CAU | H25 | 177.4° | 179.7° |
| CAT | CAY | CAX | H27 | 179.1° | 180.0° |
| CAW | CAX | CAY | H27 | 180.0° | 179.9° |
| CAW | CAX | CAY | H26 | 179.2° | 180.0° |
| CAX | CAW | CAV | H29 | 179.9° | 179.8° |
| OAA | CAB | OAC | H1 | 0.0° | 0.0° |
| OAA | CAB | CAD | H2 | 168.3° | 120.0° |
| OAC | CAB | CAD | H2 | 13.4° | 60.3° |
| CAY | CAX | CAW | H28 | 178.6° | 179.9° |
| H2 | CAD | CAE | H3 | 177.0° | 65.0° |
| H2 | CAD | CAE | H4 | 64.1° | 175.0° |
| H2 | CAD | CAL | H14 | 128.5° | 165.0° |
| H2 | CAD | CAL | H15 | 113.5° | 75.0° |
| H5 | CAK | CAJ | H6 | 0.3° | 0.0° |
| H6 | CAJ | CAI | H7 | 0.4° | 0.0° |
| H8 | CAZ | NBA | H10 | 59.8° | 64.0° |
| H8 | CAZ | NBA | H11 | 179.8° | 60.0° |
| H9 | CAZ | NBA | H10 | 59.9° | 176.1° |
| H9 | CAZ | NBA | H11 | 60.1° | 60.0° |
| H17 | CAP | NAQ | H18 | 65.4° | 56.1° |
| H17 | CAP | NAQ | H19 | 54.6° | 179.9° |
| H17 | CAP | CAR | H21 | 177.2° | 60.0° |
| H17 | CAP | CAR | H22 | 57.4° | 180.0° |
| H21 | CAR | CAS | H23 | 130.3° | 180.0° |
| H21 | CAR | CAS | H24 | 13.0° | 60.0° |
| H22 | CAR | CAS | H23 | 110.0° | 60.0° |
| H22 | CAR | CAS | H24 | 132.8° | 180.0° |
| H25 | CAU | CAV | H29 | 1.9° | 0.0° |
| H26 | CAY | CAX | H27 | 0.9° | 0.0° |
| H27 | CAX | CAW | H28 | 1.5° | 0.1° |
| H28 | CAW | CAV | H29 | 0.0° | 0.1° |
